Human Proinsulin

Human Proinsulin - load pdb inline exit HEADER...

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Unformatted text preview: load pdb inline exit HEADER HORMONE/GROWTH FACTOR 08-FEB-00 1EFE TITLE AN ACTIVE MINI-PROINSULIN, M2PI COMPND MOL_ID: 1; COMPND 2 MOLECULE: MINI-PROINSULIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: M2PI; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PET3A KEYWDS NMR, LINKER, INSULIN, PROINSULIN EXPDTA NMR, 20 STRUCTURES AUTHOR Y.CHO,S.G.CHANG,K.D.CHOI,H.SHIN,B.AHN,K.S.KIM REVDAT 2 29-MAR-00 1EFE 1 JRNL REVDAT 1 17-MAR-00 1EFE 0 JRNL AUTH Y.CHO,S.G.CHANG,K.D.CHOI,H.SHIN,B.AHN,K.S.KIM JRNL TITL SOLUTION STRUCTURE OF AN ACTIVE MINI-PROINSULIN, JRNL TITL 2 M2PI: INTER-CHAIN FLEXIBILITY IS CRUCIAL FOR JRNL TITL 3 INSULIN ACTIVITY JRNL REF J.BIOCHEM.MOL.BIOL. V. 33 120 2000 JRNL REFN ISSN 1225-8687 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.G.CHANG,D.Y.KIM,K.D.CHOI,J.M.SHIN,H.C.SHIN REMARK 1 TITL HUMAN INSULIN PRODUCTION FROM A NOVEL REMARK 1 TITL 2 MINI-PROINSULIN WHICH HAS HIGH RECEPTOR-BINDING REMARK 1 TITL 3 ACTIVITY REMARK 1 REF BIOCHEM.J. V. 329 631 1998 REMARK 1 REFN ASTM BIJOAK UK ISSN 0306-3275 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1EFE COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-FEB-2000. REMARK 100 THE RCSB ID CODE IS RCSB010524. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303.00 REMARK 210 PH : 2.30 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM M2PI U-15N; 20% REMARK 210 ACETIC ACID; 70% H2O, REMARK 210 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, 3D_ REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK REMARK DBREF DBREF SEQADV SEQADV SEQADV 210 15N-SEPARATED_NOESY, HNHA 210 SPECTROMETER FIELD STRENGTH : 600 MHZ 210 SPECTROMETER MODEL : UNITYPLUS 210 SPECTROMETER MANUFACTURER : VARIAN 210 210 STRUCTURE DETERMINATION. 210 SOFTWARE USED : X-PLOR 3.851, NMRPIPE 1.7 210 METHOD USED : DISTANCE GEOMETRY, 210 SIMULATED ANNEALING 210 210 CONFORMERS, NUMBER CALCULATED : 50 210 CONFORMERS, NUMBER SUBMITTED : 20 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH 210 FAVORABLE NON-BOND ENERGY 210 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 8 210 210 REMARK: NULL 215 215 NMR STUDY 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON 215 THESE RECORDS ARE MEANINGLESS. 500 500 GEOMETRY AND STEREOCHEMISTRY 500 SUBTOPIC: TORSION ANGLES 500 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). 500 500 STANDARD TABLE: 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) 500 500 M RES CSSEQI PSI PHI 500 1 THR A 30 70.08 -52.93 500 1 ARG A 32 57.45 -98.68 500 2 THR A 30 66.62 -63.42 500 3 VAL A 37 58.91 -80.36 500 4 ARG A 31 46.19 -89.99 500 6 VAL A 37 55.08 -86.83 500 7 VAL A 37 65.33 -64.37 500 9 VAL A 37 64.19 -65.54 500 12 VAL A 37 57.39 -80.79 500 14 VAL A 37 54.83 -85.65 500 17 THR A 30 63.21 -55.59 500 17 VAL A 37 57.87 169.10 500 18 VAL A 37 52.69 -89.82 500 19 VAL A 37 45.95 -90.61 999 999 RESIDUES 31-39 REPRESENT A 9 RESIDUE LINKER LOCATED 999 BETWEEN CHAIN B (RESIDUES 1-30) AND CHAIN A 999 (RESIDUES 40-60) OF THE MATURE HUMAN INSULIN. 1EFE A 1 30 SWS P30410 INS_PANTR 25 54 1EFE A 40 60 SWS P30410 INS_PANTR 90 110 1EFE ARG A 31 SWS P30410 SEE REMARK 999 1EFE ARG A 32 SWS P30410 SEE REMARK 999 1EFE TYR A 33 SWS P30410 SEE REMARK 999 SEQADV SEQADV SEQADV SEQADV SEQADV SEQADV SEQRES SEQRES SEQRES SEQRES SEQRES HELIX HELIX HELIX SSBOND SSBOND SSBOND CRYST1 ORIGX1 ORIGX2 ORIGX3 SCALE1 SCALE2 SCALE3 MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 1EFE PRO A 34 SWS P30410 SEE REMARK 999 1EFE GLY A 35 SWS P30410 SEE REMARK 999 1EFE ASP A 36 SWS P30410 SEE REMARK 999 1EFE VAL A 37 SWS P30410 SEE REMARK 999 1EFE LYS A 38 SWS P30410 SEE REMARK 999 1EFE ARG A 39 SWS P30410 SEE REMARK 999 1A 60 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL 2A 60 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE 3A 60 THR PRO LYS THR ARG ARG TYR PRO GLY ASP VAL LYS 4A 60 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER 5A 60 TYR GLN LEU GLU ASN TYR CYS ASN 1 1 CYS A 7 GLY A 20 1 2 2 GLY A 40 SER A 48 1 3 3 SER A 51 CYS A 59 1 1 CYS A 7 CYS A 46 2 CYS A 19 CYS A 59 3 CYS A 45 CYS A 50 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 1 1N PHE A 1 -21.659 -3.210 -6.057 1.00 4.65 2 CA PHE A 1 -20.308 -2.622 -5.823 1.00 4.11 3C PHE A 1 -20.315 -1.131 -6.181 1.00 3.83 4O PHE A 1 -20.516 -0.757 -7.321 1.00 3.99 5 CB PHE A 1 -19.377 -3.410 -6.748 1.00 4.01 6 CG PHE A 1 -17.957 -2.924 -6.584 1.00 3.74 7 CD1 PHE A 1 -17.129 -3.502 -5.615 1.00 4.02 8 CD2 PHE A 1 -17.465 -1.906 -7.409 1.00 3.61 9 CE1 PHE A 1 -15.809 -3.060 -5.468 1.00 4.07 10 CE2 PHE A 1 -16.145 -1.463 -7.262 1.00 3.71 11 CZ PHE A 1 -15.317 -2.040 -6.292 1.00 3.89 12 1H PHE A 1 -22.334 -2.813 -5.374 1.00 4.72 13 2H PHE A 1 -21.612 -4.243 -5.939 1.00 4.89 14 3H PHE A 1 -21.972 -2.985 -7.022 1.00 5.04 15 HA PHE A 1 -20.011 -2.761 -4.795 1.00 4.19 16 1HB PHE A 1 -19.429 -4.460 -6.498 1.00 4.30 17 2HB PHE A 1 -19.688 -3.269 -7.772 1.00 4.09 18 HD1 PHE A 1 -17.509 -4.287 -4.979 1.00 4.43 19 HD2 PHE A 1 -18.104 -1.461 -8.158 1.00 3.72 20 HE1 PHE A 1 -15.170 -3.505 -4.720 1.00 4.49 21 HE2 PHE A 1 -15.766 -0.677 -7.898 1.00 3.91 22 HZ PHE A 1 -14.299 -1.699 -6.179 1.00 4.17 23 N VAL A 2 -20.113 -0.280 -5.206 1.00 3.54 24 CA VAL A 2 -20.120 1.182 -5.454 1.00 3.29 25 C VAL A 2 -18.872 1.837 -4.849 1.00 2.82 26 O VAL A 2 -18.222 1.274 -3.988 1.00 2.82 27 CB VAL A 2 -21.393 1.693 -4.771 1.00 3.58 28 CG1 VAL A 2 -22.618 1.028 -5.405 1.00 4.16 29 CG2 VAL A 2 -21.356 1.361 -3.271 1.00 3.64 30 H VAL A 2 -19.970 -0.602 -4.303 1.00 3.57 31 HA VAL A 2 -20.169 1.373 -6.507 1.00 3.40 32 HB VAL A 2 -21.458 2.758 -4.900 1.00 3.48 33 1HG1 VAL A 2 -22.522 -0.046 -5.334 1.00 4.47 34 2HG1 VAL A 2 -22.688 1.315 -6.443 1.00 4.46 GLU TYR ARG LEU 14 9 9 1 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 -23.510 -20.338 -21.952 -21.756 -18.538 -17.336 -17.533 -17.103 -16.178 -14.871 -14.435 -14.223 -19.081 -17.154 -16.105 -16.355 -14.574 -13.385 -18.188 -18.435 -17.214 -16.322 -19.628 -20.844 -22.032 -21.994 -23.089 -18.523 -18.671 -19.370 -19.871 -21.104 -20.606 -23.120 -23.852 -17.181 -16.029 -16.128 -17.194 -16.169 -15.562 -15.897 -14.634 -15.180 -14.394 -17.922 -15.093 -17.216 -15.659 -16.537 -14.159 -15.232 -15.029 -15.059 -15.240 -14.284 -13.706 -13.677 -12.232 1.344 1.178 0.480 2.193 3.022 3.722 5.238 5.881 3.276 3.885 4.912 3.291 3.453 3.423 2.199 3.609 2.463 3.673 5.804 7.277 8.006 7.395 7.482 6.704 6.918 7.772 6.163 5.254 7.631 7.135 8.534 7.056 5.651 5.469 6.289 9.306 10.081 10.120 10.318 11.492 11.539 12.517 10.741 12.283 11.212 9.773 9.643 11.753 12.195 13.247 9.881 12.890 9.926 9.945 11.380 12.096 9.381 7.877 7.377 -4.884 -2.965 -3.080 -2.709 -5.294 -4.750 -4.837 -5.776 -5.644 -5.131 -5.614 -4.167 -5.987 -3.730 -5.626 -6.655 -3.778 -3.832 -3.857 -3.852 -3.290 -2.731 -2.917 -3.432 -2.484 -1.618 -2.604 -3.117 -4.843 -1.928 -2.874 -4.420 -3.476 -3.295 -2.002 -3.415 -2.865 -1.340 -0.787 -3.443 -4.818 -5.742 -5.437 -6.857 -6.725 -3.854 -3.175 -3.503 -2.802 -5.607 -4.991 -7.749 -0.658 0.832 1.328 1.556 1.268 0.999 1.034 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 -14.491 -14.188 -15.853 -12.917 -13.564 -14.104 -11.668 -12.218 -11.791 -15.380 -13.894 -14.772 -16.467 -16.737 -18.052 -18.757 -16.860 -15.259 -17.216 -15.921 -17.191 -17.582 -18.411 -19.714 -19.816 -18.856 -17.849 -19.761 -20.531 -20.975 -21.156 -20.447 -20.005 -22.666 -23.302 -21.734 -20.792 -23.040 -22.874 -23.129 -20.355 -19.696 -18.211 -17.666 -19.857 -19.439 -20.112 -18.419 -19.495 -18.456 -20.732 -20.200 -20.891 -19.238 -20.895 -17.699 -19.801 -17.553 -16.094 7.152 9.763 9.317 9.865 9.559 7.678 7.853 6.306 7.618 7.722 7.049 6.173 11.803 13.193 13.242 12.258 14.024 14.751 11.205 13.556 13.391 14.812 14.404 14.571 13.570 13.330 15.189 15.573 14.420 13.000 12.026 10.699 10.014 11.806 13.037 13.222 12.450 11.447 11.073 13.653 10.324 9.028 9.038 8.028 8.894 7.514 6.378 7.071 5.316 5.682 10.891 8.211 9.055 9.627 6.352 7.704 4.291 10.162 10.229 2.074 -1.126 1.192 0.711 2.324 0.028 0.246 0.891 1.989 2.298 2.968 1.714 1.483 1.954 2.734 2.848 0.678 0.255 1.280 2.557 -0.132 0.834 3.214 3.928 5.089 5.797 3.045 4.331 3.241 5.295 6.421 6.132 7.036 6.517 6.833 4.715 7.343 5.572 7.285 6.117 4.885 4.530 4.919 5.325 3.015 2.588 3.008 1.783 2.459 1.703 4.179 5.021 2.748 2.519 3.596 1.287 2.612 4.787 5.137 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 -15.870 -15.036 -15.687 -14.224 -13.306 -13.858 -18.014 -15.528 -15.803 -16.322 -14.102 -13.402 -13.584 -12.282 -14.494 -12.826 -13.996 -16.605 -16.429 -16.716 -15.971 -17.461 -17.497 -17.085 -17.273 -15.428 -18.437 -17.990 -16.489 -18.041 -17.562 -17.413 -16.013 -17.780 -18.116 -16.970 -16.598 -19.387 -20.548 -21.833 -21.757 -22.874 -18.350 -18.299 -19.223 -19.629 -20.705 -20.304 -16.409 -15.281 -14.048 -13.355 -14.983 -16.732 -15.582 -14.383 -14.444 -15.911 -13.764 9.868 9.040 11.682 11.913 11.005 13.378 10.958 9.566 11.890 12.343 11.688 11.247 9.974 11.152 13.780 13.443 13.945 10.476 10.155 8.671 7.973 11.028 10.683 12.500 11.136 10.398 10.856 11.478 10.568 9.761 13.086 12.844 12.609 8.184 6.738 5.896 4.878 6.534 7.303 7.109 6.541 7.542 8.769 6.495 6.898 5.483 6.939 8.355 6.330 5.582 5.596 4.606 6.314 7.154 4.571 5.681 7.226 6.551 6.714 6.612 6.929 4.867 5.268 4.445 5.015 4.447 4.498 3.817 5.436 6.317 3.399 4.602 4.755 4.239 4.703 5.923 7.512 8.968 9.181 9.835 9.696 11.191 9.525 7.232 9.299 9.267 11.731 11.560 11.334 10.296 8.555 9.601 8.603 8.745 8.181 8.732 7.917 8.558 7.737 6.657 8.202 8.066 9.775 6.912 7.885 9.562 8.593 7.082 6.462 7.378 7.503 5.150 6.669 6.253 4.512 5.360 4.651 8.008 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 -12.562 -12.651 -11.722 -12.554 -12.195 -12.427 -10.721 -14.333 -11.663 -13.533 -11.823 -12.813 -13.387 -12.408 -11.648 -10.638 -10.178 -10.306 -13.755 -13.887 -13.814 -13.207 -15.255 -15.140 -14.899 -15.268 -14.787 -15.157 -14.916 -14.805 -14.493 -13.109 -15.969 -15.585 -14.800 -15.452 -14.601 -15.258 -15.625 -14.428 -14.400 -12.999 -12.539 -15.397 -16.821 -17.788 -17.220 -14.909 -14.724 -15.185 -15.308 -16.863 -18.635 -18.130 -17.283 -16.624 -18.265 -17.052 -12.331 6.786 5.771 5.021 8.210 9.192 10.625 9.013 7.503 6.620 8.449 8.284 8.998 10.690 11.297 10.900 8.312 8.635 9.964 5.733 4.753 3.320 2.455 5.036 6.214 5.997 7.520 7.086 8.608 8.392 9.465 6.344 4.917 5.264 4.167 4.990 7.688 6.918 9.615 9.536 3.066 1.691 1.335 0.219 1.731 1.840 2.154 0.512 3.780 0.979 2.583 0.829 2.632 2.703 1.232 2.750 -0.288 0.316 0.570 2.272 8.903 10.044 10.283 9.463 8.348 8.832 7.978 7.884 8.330 9.853 10.254 7.483 9.321 7.987 9.528 7.160 8.832 7.680 10.747 11.870 11.335 11.938 12.500 13.443 14.804 12.958 15.679 13.830 15.191 16.051 10.536 12.599 11.723 13.050 15.181 11.913 16.729 13.453 16.545 10.207 9.625 9.105 9.254 8.472 9.024 7.880 9.676 9.746 10.351 7.856 7.886 9.758 8.265 7.433 7.134 9.261 9.488 10.741 8.478 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 -10.966 -9.909 -9.013 -10.673 -9.263 -11.706 -12.734 -10.981 -10.739 -8.947 -8.577 -9.272 -12.569 -11.268 -12.010 -9.990 -8.969 -9.125 -8.152 -9.226 -8.495 -10.710 -7.982 -10.285 -8.784 -10.335 -10.552 -10.263 -11.170 -11.099 -11.578 -9.894 -9.007 -8.661 -9.240 -9.408 -7.131 -6.576 -5.045 -4.435 -4.508 -8.296 -9.034 -6.752 -6.818 -6.993 -6.851 -9.563 -10.145 -9.110 -9.461 -11.318 -12.408 -13.507 -14.164 -15.224 -15.117 -16.393 -9.431 1.994 1.901 1.078 3.165 3.031 3.184 3.158 1.086 4.079 2.000 3.647 3.352 2.599 2.766 4.202 2.751 2.729 1.475 0.923 3.991 5.420 3.416 2.770 4.136 3.885 1.015 -0.210 0.083 0.279 1.468 -0.534 -0.987 0.108 0.381 1.727 2.632 0.412 -1.008 -0.996 -1.978 -0.016 -0.060 -0.411 1.039 0.810 -1.645 -1.390 1.852 3.122 3.899 4.738 2.683 2.066 1.469 2.633 2.446 1.856 2.847 1.105 7.922 9.034 8.976 6.982 6.389 5.846 8.360 7.357 7.539 6.443 6.951 5.358 6.130 4.951 5.655 10.025 11.122 11.990 12.469 11.938 11.093 10.036 10.706 12.033 12.919 12.186 13.009 14.484 15.271 11.782 12.902 12.663 14.868 16.297 16.743 15.950 16.361 16.196 16.321 15.931 16.816 14.218 16.923 15.567 17.314 16.963 15.225 18.004 18.517 19.344 20.153 19.395 18.516 19.400 20.059 20.797 21.956 20.375 18.614 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 -10.501 -10.977 -11.720 -12.832 -11.978 -14.220 -13.076 -13.802 -14.222 -15.930 -16.475 -17.205 -7.841 -6.790 -6.026 -5.086 -7.580 -7.258 -6.092 -6.406 -5.671 -6.091 -7.259 -6.008 -7.485 -7.975 -8.354 -9.340 -9.716 -10.209 -7.160 -4.608 -5.445 -5.731 -7.301 -7.972 -9.722 -10.388 -11.260 -5.129 -5.427 -5.971 -6.726 -4.089 -3.592 -4.361 -2.363 -3.903 -1.904 -2.674 -4.201 -6.129 -3.368 -4.221 -5.309 -1.769 -4.497 -0.957 -2.320 3.718 1.953 3.540 2.830 1.287 0.927 0.819 3.537 1.547 1.712 3.297 2.703 3.617 4.331 5.341 5.961 2.932 4.856 3.608 5.518 6.499 7.933 8.236 6.145 6.323 7.568 5.236 7.727 5.392 6.637 5.015 6.389 6.790 5.119 8.404 4.277 8.688 4.553 6.757 8.805 10.224 11.024 11.961 10.802 10.019 9.960 9.351 9.232 8.623 8.564 8.520 10.248 10.733 11.837 10.475 9.396 9.186 8.108 8.003 17.702 20.115 19.914 17.880 17.904 18.794 20.145 19.941 22.279 22.521 19.486 20.940 19.159 19.946 19.072 19.533 18.510 20.766 20.341 17.823 16.957 17.297 17.444 15.499 15.217 14.809 15.338 14.524 15.059 14.652 17.463 17.114 14.841 15.311 14.717 15.651 14.204 15.156 14.434 17.450 17.815 16.621 16.796 18.283 19.478 20.646 19.414 21.750 20.519 21.687 17.347 18.628 17.481 18.561 20.694 18.513 22.651 20.471 22.539 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 -5.585 -6.071 -5.726 -6.514 -7.596 -8.164 -7.802 -9.055 -8.331 -9.584 -9.222 -9.742 -4.967 -5.629 -7.822 -8.042 -7.114 -9.335 -8.051 -10.272 -9.225 -4.555 -4.157 -3.552 -2.510 -3.111 -2.158 -3.801 -3.939 -5.004 -2.614 -1.436 -4.308 -3.064 -4.520 -4.226 -3.734 -2.794 -2.277 -5.017 -6.002 -5.491 -3.251 -4.839 -5.392 -6.098 -6.962 -5.322 -6.186 -2.571 -1.668 -2.297 -1.604 -1.520 -0.753 -0.744 0.328 0.639 -2.994 10.678 11.431 12.925 13.780 11.231 11.875 11.400 12.948 11.999 13.547 13.073 13.664 9.926 11.018 10.179 11.685 10.572 13.313 11.632 14.375 14.452 13.244 14.676 15.195 14.728 14.687 13.661 14.447 12.543 15.264 15.644 13.777 15.349 14.175 13.648 16.139 16.692 17.886 18.098 17.146 17.416 16.770 15.930 18.047 16.366 18.483 16.996 17.519 16.023 18.662 19.847 20.929 21.739 20.369 19.349 19.795 20.867 20.822 18.455 15.414 14.204 14.317 13.958 14.165 12.923 11.657 13.040 10.508 11.891 10.625 9.492 15.300 13.311 14.154 15.036 11.568 14.017 9.531 11.982 9.304 14.812 14.946 13.621 13.207 16.062 15.824 17.407 15.093 15.237 16.082 16.445 17.718 18.147 17.304 12.985 11.700 11.921 13.001 11.010 12.112 13.379 11.111 10.441 10.368 12.258 11.853 14.140 13.729 10.887 10.992 11.881 12.459 9.558 8.714 7.248 7.040 5.583 10.032 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 -0.709 -2.499 -0.976 0.263 -1.234 -0.532 -1.711 -0.056 1.211 1.374 -0.222 0.981 -3.612 -4.350 -4.265 -5.275 -3.715 -3.589 -4.598 -4.128 -5.387 -2.744 -2.666 -5.576 -4.693 -4.149 -3.080 -2.940 -3.636 -4.600 -3.603 -2.902 -3.573 -3.165 -2.647 -3.362 -1.415 -2.281 -1.896 -4.642 -3.531 -1.862 -2.974 -3.223 -4.647 -3.280 -4.304 -2.966 -0.866 -1.019 -3.152 -3.766 -5.257 -5.575 -3.546 -4.042 -3.774 -4.249 -4.313 19.551 20.529 21.302 19.274 18.385 18.946 20.202 21.840 20.634 21.523 21.038 19.874 20.952 21.974 23.380 24.026 21.955 20.612 22.736 20.291 21.684 22.412 20.455 22.280 23.757 22.724 23.865 25.234 26.290 26.912 25.160 24.108 24.047 25.307 25.260 24.825 25.644 23.334 25.481 24.895 26.123 24.377 23.143 23.186 24.017 26.169 24.527 24.788 25.974 25.608 26.493 27.505 27.173 26.312 28.867 30.011 31.349 32.403 33.648 11.376 9.130 9.570 9.074 8.791 6.615 6.991 7.316 7.614 5.363 5.039 5.331 11.976 12.809 12.189 11.985 14.207 14.651 15.182 11.486 12.889 14.166 14.863 15.227 14.842 16.164 11.891 11.285 12.153 11.745 9.909 9.048 7.674 6.994 5.796 4.795 5.601 12.067 11.172 10.029 9.429 8.929 9.526 7.123 7.781 7.446 4.946 3.877 6.370 4.684 13.351 14.275 14.499 15.299 13.583 14.475 13.772 14.715 14.323 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 -3.296 -5.392 -2.378 -3.247 -2.491 -4.080 -5.102 -3.515 -2.715 -4.328 -4.509 -2.466 -3.347 -6.169 -5.441 -6.171 -7.618 -8.039 -8.051 -8.365 -8.382 -8.014 -8.773 -8.036 -8.792 -8.424 -8.445 -5.912 -7.803 -7.867 -9.379 -7.714 -9.057 -7.753 -9.091 -8.889 -8.368 -8.777 -10.276 -11.007 -8.468 -8.523 -8.388 -8.193 -9.207 -7.480 -9.469 -7.713 -9.235 -7.467 -10.736 -12.182 -12.320 -11.897 -10.127 -12.603 -12.704 -12.900 -13.068 34.195 34.348 25.973 27.493 28.999 28.887 29.898 29.989 31.465 31.405 32.164 33.663 35.148 33.933 35.300 27.818 27.494 26.381 26.600 28.796 29.689 31.035 29.174 31.864 30.003 31.348 32.166 28.498 27.197 29.310 28.568 31.435 28.135 32.903 29.604 32.982 25.214 24.092 24.169 23.214 22.859 23.318 24.824 24.079 22.091 22.489 23.029 22.875 25.269 25.114 25.296 25.443 26.348 26.004 26.048 24.471 25.887 27.509 28.469 13.714 14.544 13.647 15.222 13.391 12.646 14.650 15.417 13.583 12.847 15.629 13.548 13.412 15.015 14.241 13.805 13.996 13.018 11.822 13.687 14.913 14.801 16.159 15.930 17.286 17.172 18.283 13.155 15.014 12.878 13.396 13.844 16.248 15.842 18.244 18.043 13.541 12.667 12.350 12.538 13.509 14.937 14.958 11.761 13.330 13.281 15.374 15.495 15.462 15.436 11.866 11.530 10.306 9.223 11.720 11.314 12.364 10.479 9.337 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 -13.688 -13.289 -11.662 -11.745 -12.658 -10.894 -13.221 -13.677 -11.120 -11.156 -14.672 -15.372 -14.383 -14.518 -16.318 -17.144 -17.265 -14.969 -15.949 -15.736 -17.322 -16.605 -18.089 -18.260 -16.910 -17.290 -13.405 -12.411 -11.686 -11.677 -11.436 -10.791 -9.597 -10.092 -9.632 -13.327 -12.909 -10.667 -11.974 -11.517 -10.456 -8.994 -9.001 -11.172 -9.651 -8.635 -9.731 -10.209 -11.074 -10.350 -9.191 -8.077 -11.378 -12.352 -11.604 -12.632 -13.544 -13.217 -14.785 27.789 28.036 28.967 30.282 30.420 31.129 27.758 29.294 29.124 28.233 26.953 26.235 25.730 26.029 27.285 26.652 27.817 26.800 25.411 28.101 25.611 26.733 27.169 27.928 28.776 27.123 24.961 24.418 23.211 23.031 25.569 26.043 26.946 28.321 28.440 24.731 24.129 25.229 26.390 26.600 25.190 27.067 26.492 28.372 29.103 28.153 29.428 27.824 22.390 21.192 20.818 20.609 20.050 20.200 19.991 20.171 19.257 17.993 19.611 8.108 6.987 9.024 8.246 7.449 8.462 11.370 9.640 9.946 8.429 8.325 7.195 6.124 4.952 6.593 5.468 7.680 9.246 7.582 6.192 5.692 4.536 5.382 7.273 8.025 8.508 6.525 5.547 6.155 7.357 5.263 6.566 6.248 5.777 4.363 7.474 4.634 4.585 4.813 7.138 7.137 7.137 5.470 5.827 6.375 4.296 4.050 3.757 5.334 5.856 4.929 5.371 5.873 7.050 8.371 9.435 9.633 9.642 9.829 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 -11.090 -9.991 -11.937 -10.859 -12.798 -13.129 -11.188 -10.825 -12.624 -12.266 -13.919 -15.034 -15.485 -9.447 -8.367 -8.382 -8.434 -10.355 -8.534 -7.409 -8.351 -8.381 -9.673 -9.663 -8.344 -7.029 -8.439 -7.088 -8.322 -7.519 -9.178 -6.210 -6.870 -7.473 -8.757 -9.156 -7.026 -6.260 -8.017 -10.781 -12.094 -12.093 -12.564 -13.127 -14.524 -13.135 -10.746 -12.296 -12.856 -14.489 -15.214 -14.852 -14.129 -12.445 -12.834 -11.566 -11.525 -10.729 -11.077 22.561 21.382 20.063 19.107 21.180 19.456 18.993 20.727 20.980 17.721 17.297 20.579 18.914 20.726 20.359 18.846 18.376 20.895 20.866 20.650 18.081 16.590 16.171 15.372 16.051 16.476 14.517 16.184 18.490 16.245 16.458 15.924 17.532 14.090 14.177 14.199 17.114 15.550 15.687 16.720 16.381 16.802 16.083 17.179 17.004 16.690 17.364 15.335 18.216 17.229 17.676 15.985 16.790 17.283 15.653 17.963 18.451 17.487 17.238 4.376 6.844 4.949 5.960 7.033 6.963 8.412 8.486 9.988 9.497 9.795 9.827 9.981 3.651 2.688 2.465 1.344 3.326 1.749 3.091 3.529 3.390 2.678 1.762 4.831 5.500 4.824 7.005 4.419 2.843 5.385 5.062 5.348 5.054 3.850 5.566 7.553 7.281 7.246 3.101 2.467 0.992 0.130 3.264 2.658 4.714 3.840 2.560 3.239 1.602 3.146 2.798 5.123 5.297 4.746 0.704 -0.707 -1.584 -2.723 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 -10.830 -11.753 -12.945 -14.062 -12.720 -11.199 -12.525 -9.913 -10.606 -12.104 -11.215 -9.654 -8.810 -9.632 -9.552 -7.673 -6.724 -5.584 -5.421 -4.777 -9.395 -8.408 -7.131 -8.087 -7.269 -6.312 -4.904 -4.043 -10.423 -11.250 -12.552 -13.107 -11.539 -9.986 -10.476 -10.700 -12.090 -12.130 -13.040 -14.304 -14.126 -14.984 -14.547 -15.759 -12.571 -15.126 -13.618 -14.920 -13.020 -12.777 -12.376 -12.770 -11.635 -10.599 -12.156 -12.350 -13.658 -11.247 -9.976 19.812 20.823 21.102 20.852 21.557 18.517 18.568 19.724 20.146 20.417 21.741 16.960 16.023 14.798 14.360 15.616 14.656 14.248 14.808 13.288 17.193 16.526 16.497 15.124 13.775 15.145 12.838 13.017 14.249 13.058 13.510 12.811 12.326 11.833 14.620 12.416 12.980 11.445 14.675 15.180 15.324 14.943 16.555 16.429 15.221 14.520 16.937 17.231 15.882 16.070 14.748 14.465 17.084 16.709 18.477 16.186 16.472 17.099 17.437 -0.650 0.027 -0.889 -0.468 -1.999 1.421 -1.087 -0.085 -1.652 0.966 0.208 -1.064 -1.865 -2.293 -3.426 -0.923 -1.643 -0.704 0.364 -1.062 -0.147 -2.730 -0.613 -0.055 -1.950 -2.513 -1.924 -0.472 -1.403 -1.772 -2.446 -3.273 -0.456 0.352 -0.498 -2.437 0.203 -0.660 -2.101 -2.728 -4.243 -5.017 -2.097 -0.754 -1.435 -2.506 -1.703 -2.851 -4.667 -6.131 -6.794 -7.910 -6.220 -5.320 -5.861 -4.018 -6.605 -7.227 -5.263 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 -12.854 -12.654 -11.329 -11.589 -11.153 -11.239 -11.228 -9.701 -9.646 -11.280 -11.755 -9.111 -9.308 -8.724 -11.320 -11.405 -10.044 -9.041 -11.785 -13.130 -11.905 -13.391 -11.323 -12.167 -11.024 -13.918 -13.108 -11.338 -11.517 -12.942 -12.937 -14.455 -12.964 -10.005 -8.710 -8.352 -9.215 -8.938 -8.787 -10.829 -7.924 -9.926 -8.199 -7.081 -6.646 -6.627 -6.469 -5.235 -4.381 -6.411 -7.295 -4.864 -5.261 -3.508 -6.788 -6.784 -5.445 -5.393 -6.977 18.401 18.906 19.108 13.946 12.646 11.524 11.769 12.872 13.930 14.201 12.408 13.139 11.963 14.157 10.295 9.151 8.941 8.758 7.935 8.197 6.691 7.113 10.125 9.336 7.770 8.179 9.163 6.838 5.833 6.521 7.402 6.994 6.179 8.973 8.784 7.300 6.446 9.362 11.165 9.127 9.331 9.094 8.963 6.994 5.570 5.095 5.877 5.558 6.348 7.705 4.945 4.549 5.959 6.351 3.817 3.259 3.553 3.806 1.748 -5.041 -6.719 -5.573 -6.123 -6.720 -5.682 -4.493 -7.143 -8.092 -5.229 -7.583 -6.282 -7.578 -8.229 -6.126 -5.165 -4.497 -5.160 -6.020 -6.706 -5.131 -7.754 -7.092 -4.423 -6.768 -5.968 -7.187 -4.223 -5.659 -4.882 -8.690 -7.892 -7.420 -3.188 -2.469 -2.387 -2.300 -1.071 -1.136 -2.679 -2.966 -0.727 -0.392 -2.415 -2.339 -0.883 0.036 -2.925 -2.108 -2.485 -2.931 -2.954 -3.930 -2.507 -0.676 0.709 1.400 2.589 0.534 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 -7.000 -8.300 -6.914 -6.914 -7.599 -7.911 -6.162 -6.158 -8.526 -9.105 -8.188 -5.880 -7.456 -7.347 -4.364 -3.016 -2.925 -2.362 -2.030 -0.617 -0.083 0.157 1.223 1.465 1.998 3.286 -4.439 -2.801 -2.113 -2.269 -0.681 -0.254 1.634 2.063 3.262 -3.464 -3.388 -4.222 -3.817 -3.938 -2.954 -3.478 -4.003 -3.346 -3.910 -2.361 -4.889 -4.071 -1.990 -2.857 -2.914 -3.677 -5.378 -6.228 -5.464 -5.491 -7.466 -8.278 -9.365 1.065 1.421 -0.451 3.218 3.671 1.562 1.347 1.407 0.657 1.482 2.372 -0.743 -0.736 -0.942 3.488 3.724 5.126 5.296 3.593 3.813 5.107 2.726 5.315 2.934 4.228 4.434 3.257 2.975 2.608 4.331 5.945 1.728 6.313 2.096 5.134 6.127 7.505 7.595 8.214 8.442 8.513 9.501 10.542 9.227 5.972 7.759 8.067 9.429 8.843 7.536 8.393 9.857 6.976 7.022 6.403 6.907 6.189 6.902 5.963 1.904 2.628 1.720 -1.439 1.277 0.024 -0.050 2.490 3.357 1.910 3.125 1.620 0.830 2.578 0.666 1.274 1.895 2.962 0.112 0.604 0.634 1.027 1.089 1.482 1.513 1.964 -0.285 2.009 -0.322 -0.629 0.307 1.002 1.113 1.809 2.621 1.243 1.814 3.093 4.060 0.737 -0.434 -1.479 -1.136 -2.748 0.385 2.026 0.387 1.153 -0.075 -0.883 -3.027 -3.422 3.115 4.347 5.523 6.630 4.008 2.925 2.402 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 -8.931 -5.681 -6.512 -7.160 -8.074 -7.624 -9.867 -10.080 -8.914 -9.781 -8.215 -9.259 -4.773 -3.984 -2.928 -2.687 -3.321 -4.392 -3.757 -4.498 -2.547 -4.765 -4.640 -2.824 -2.599 -4.883 -5.120 -2.295 -1.247 -1.871 -1.336 -0.746 0.361 1.042 0.572 -2.509 -0.436 -0.358 -1.565 0.023 1.279 -3.009 -3.691 -4.066 -4.073 -4.945 -4.553 -3.823 -4.918 -3.459 -4.553 -3.823 -3.463 -3.421 -3.051 -5.458 -5.596 -3.541 -5.481 8.154 6.476 8.036 5.217 6.073 7.185 6.425 5.765 5.035 8.437 8.962 7.946 5.319 4.656 5.616 5.669 3.444 2.399 1.171 0.259 1.156 4.947 4.330 3.754 3.015 2.093 2.833 6.374 7.335 8.342 8.610 8.038 9.031 8.865 10.062 6.308 6.805 7.301 8.568 10.195 10.703 8.885 9.861 9.191 9.822 10.310 11.225 12.391 10.912 13.243 11.765 12.930 13.770 8.638 10.710 9.444 10.836 12.632 10.013 3.518 2.326 4.572 3.649 4.892 2.113 1.565 3.187 2.083 2.915 3.532 4.526 5.278 6.363 6.913 8.104 5.706 5.375 4.705 4.375 4.533 4.371 7.155 4.798 6.385 6.288 4.707 6.051 6.522 7.493 8.553 5.256 5.617 6.609 4.845 5.094 6.997 4.567 4.792 4.044 5.066 7.141 8.044 9.370 10.411 7.296 6.158 6.422 4.843 5.373 3.793 4.058 3.024 6.287 8.225 6.901 7.976 7.437 4.637 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 -2.896 -4.834 -3.926 -4.376 -4.752 -3.492 -3.330 -5.690 -6.534 -4.363 -5.266 -6.424 -5.115 -2.598 -1.334 -1.644 -1.950 -0.484 -0.160 -0.626 0.629 -1.568 -2.758 -0.817 -1.030 0.436 1.009 0.843 14.142 11.524 14.603 7.919 7.204 6.636 5.437 6.077 5.367 7.435 7.870 6.472 5.307 7.499 7.028 6.375 7.101 8.286 8.912 9.991 8.281 5.160 8.461 6.334 8.996 8.022 7.414 8.674 5.578 2.778 3.143 9.337 10.594 11.251 11.380 10.146 11.587 8.486 11.270 9.461 9.652 11.662 12.312 13.661 14.592 12.513 11.155 10.844 10.330 13.740 11.538 11.668 13.117 13.012 10.583 9.458 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H H N C C O C S H H H H N C C O C C O N O H H H H H H -22.912 -21.481 -21.295 -21.257 -20.717 -19.236 -18.464 -18.637 -17.092 -17.265 -16.492 -23.015 -23.224 -23.494 -21.149 -20.918 -21.037 -18.927 -19.233 -16.496 -16.803 -15.434 -21.184 -21.005 -19.822 -19.405 -22.321 -23.480 -2.988 -2.590 -1.135 -0.838 -3.536 -3.264 -3.958 -2.313 -3.702 -2.057 -2.751 -3.996 -2.824 -2.423 -2.721 -4.558 -3.377 -4.692 -1.777 -4.237 -1.323 -2.553 -0.232 1.198 1.787 1.251 1.872 1.249 -6.558 -6.420 -6.863 -8.043 -7.347 -7.237 -6.298 -8.071 -6.194 -7.967 -7.029 -6.325 -7.538 -5.909 -5.403 -7.062 -8.367 -5.655 -8.794 -5.469 -8.611 -6.948 -5.924 -6.267 -5.489 -4.479 -5.867 -6.650 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 N C C O C C C C C C C H H H H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 -22.573 -21.223 -20.847 -22.261 -23.759 -23.174 -24.326 -21.765 -22.627 -23.504 -19.285 -18.131 -18.118 -17.400 -16.885 -15.642 -15.745 -14.458 -19.643 -18.188 -16.997 -16.771 -14.373 -13.656 -18.917 -18.979 -17.848 -16.998 -20.345 -21.455 -21.489 -21.327 -21.698 -19.483 -18.912 -20.407 -20.466 -21.264 -22.407 -21.832 -21.720 -17.830 -16.751 -16.981 -18.104 -16.868 -16.430 -15.106 -17.128 -15.049 -16.254 -18.526 -15.782 -17.896 -16.241 -14.350 -18.194 -14.139 -15.926 1.689 -0.491 1.302 2.920 0.310 1.077 1.920 2.139 0.635 2.165 2.884 3.518 5.020 5.504 2.847 3.273 3.828 3.032 3.294 3.331 1.774 3.140 2.584 3.299 5.756 7.233 7.906 7.245 7.651 6.933 7.442 8.621 6.595 5.333 7.479 7.385 8.718 5.868 7.127 5.645 6.909 9.212 9.936 9.830 9.876 11.390 11.497 11.701 11.426 11.744 11.581 9.718 9.543 11.712 12.015 11.798 11.273 11.893 9.687 -4.365 -4.992 -7.321 -6.093 -6.195 -7.671 -6.636 -3.807 -4.134 -4.096 -5.953 -5.249 -5.526 -6.381 -5.834 -5.046 -3.969 -5.542 -6.768 -4.188 -5.776 -6.867 -6.410 -5.047 -4.800 -4.995 -4.214 -3.646 -4.444 -5.220 -6.663 -6.908 -7.634 -4.121 -6.044 -3.398 -4.551 -5.219 -4.750 -7.434 -8.562 -4.185 -3.445 -1.934 -1.466 -3.903 -5.338 -5.692 -6.518 -7.036 -7.589 -4.654 -3.708 -3.816 -3.287 -5.077 -6.602 -7.599 -1.171 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 -16.074 -16.094 -15.069 -14.851 -15.005 -13.673 -16.065 -15.038 -16.971 -13.959 -14.777 -15.313 -13.605 -12.859 -13.616 -17.049 -15.954 -15.942 -17.263 -17.385 -18.612 -19.360 -17.565 -16.987 -18.069 -16.490 -16.993 -18.610 -18.848 -20.054 -20.050 -19.012 -18.261 -20.016 -20.951 -21.196 -21.257 -20.691 -20.214 -22.740 -23.125 -22.018 -20.714 -23.323 -22.909 -23.549 -20.744 -20.213 -18.713 -18.216 -20.471 -20.325 -20.940 -19.651 -20.629 -19.846 -21.136 -20.743 -21.471 9.576 10.967 11.596 8.781 7.325 6.590 6.647 9.650 9.038 9.202 8.823 7.295 6.180 7.280 5.790 6.913 6.973 5.575 11.446 12.797 12.831 11.875 13.754 15.414 10.914 13.046 13.391 13.798 13.939 14.065 12.947 12.591 14.710 15.020 14.011 12.402 11.315 10.001 9.166 11.164 12.197 12.713 11.611 11.243 10.196 11.789 9.806 8.536 8.413 7.348 8.649 7.295 6.168 6.872 5.131 5.504 10.492 7.687 9.020 0.306 0.944 1.125 0.766 0.324 0.484 1.194 -1.571 0.545 0.324 1.842 -0.709 1.480 0.321 -0.239 0.836 2.217 1.143 1.278 1.902 2.823 2.902 0.717 1.160 1.115 2.450 -0.125 0.447 3.481 4.357 5.407 5.934 3.358 4.864 3.761 5.721 6.749 6.200 6.947 7.083 7.980 5.287 7.633 6.181 7.536 8.738 4.906 4.318 4.605 4.917 2.813 2.176 2.697 1.057 1.898 0.883 4.325 4.720 2.646 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 -19.756 -21.497 -19.062 -20.972 -17.995 -16.524 -16.263 -15.341 -16.049 -14.540 -13.785 -14.104 -18.428 -16.027 -16.263 -16.570 -14.318 -12.723 -14.006 -14.091 -13.139 -14.034 -14.829 -17.066 -16.868 -17.006 -16.171 -17.986 -17.977 -17.781 -17.797 -15.903 -18.940 -18.746 -17.014 -18.167 -18.677 -16.951 -17.575 -18.063 -18.278 -17.121 -16.658 -19.591 -19.953 -21.269 -21.588 -21.940 -18.719 -18.375 -20.377 -19.473 -19.162 -20.065 -16.664 -15.546 -14.278 -13.663 -15.305 9.331 6.133 7.504 4.119 9.502 9.468 9.011 8.263 10.913 11.012 10.187 12.479 10.347 8.816 11.226 11.558 10.631 10.259 10.566 9.154 12.540 12.898 13.038 9.468 9.077 7.560 6.908 9.808 9.389 11.328 10.072 9.405 9.546 9.930 9.613 8.328 11.782 11.539 11.739 7.003 5.529 4.760 3.762 5.249 3.767 3.461 2.290 4.395 7.559 5.255 5.859 5.484 3.163 3.532 5.217 4.520 4.489 3.453 5.336 2.376 3.502 0.409 2.059 4.509 4.784 6.226 6.492 4.586 4.841 3.796 4.748 4.262 4.081 3.575 5.278 5.828 3.980 2.810 3.862 4.265 5.741 4.174 7.155 8.587 8.741 9.340 9.354 10.831 9.247 6.910 8.940 8.919 11.363 11.264 10.906 8.849 8.588 10.225 8.214 8.333 7.684 8.203 7.596 7.746 7.016 6.889 6.602 7.747 9.366 8.017 6.549 7.327 8.794 6.548 5.840 6.703 6.873 4.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 -17.066 -15.844 -14.329 -15.356 -16.060 -13.875 -12.635 -12.764 -11.890 -12.482 -12.101 -12.167 -10.677 -14.382 -11.780 -13.418 -11.709 -12.787 -11.847 -13.182 -11.519 -10.303 -10.684 -10.040 -13.839 -14.011 -14.007 -13.309 -15.364 -15.162 -14.946 -15.191 -14.759 -15.003 -14.787 -14.601 -14.529 -13.225 -16.002 -15.828 -14.924 -15.358 -14.593 -15.025 -13.710 -14.786 -14.835 -13.523 -13.025 -15.998 -17.266 -17.727 -18.371 -15.345 -15.038 -16.162 -15.759 -17.056 -18.792 6.015 3.521 5.101 6.389 5.092 5.616 5.649 4.725 3.923 7.104 7.970 9.448 7.625 6.439 5.362 7.452 7.172 7.782 9.566 9.802 10.019 8.403 6.685 7.542 4.830 3.956 2.474 1.675 4.347 5.399 5.008 6.759 5.975 7.727 7.334 8.288 5.486 4.152 4.742 3.476 3.959 7.061 5.672 8.776 8.635 2.100 0.666 0.235 -0.848 0.572 0.123 1.221 -0.155 2.758 0.052 1.539 -0.141 -0.779 1.377 6.153 5.578 4.169 4.799 3.835 7.237 8.076 9.292 9.557 8.524 7.322 7.709 6.878 7.077 7.484 8.937 9.274 6.512 8.733 7.606 7.061 6.230 6.345 7.746 10.031 11.236 10.847 11.443 11.838 12.904 14.232 12.572 15.226 13.567 14.894 15.875 9.799 11.950 11.061 12.277 14.488 11.549 16.249 13.311 15.786 9.866 9.452 8.785 9.030 8.468 9.203 10.172 8.180 9.409 10.303 8.029 7.694 9.760 10.066 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 -17.207 -17.510 -19.290 -18.085 -18.519 -12.962 -11.683 -10.518 -9.762 -11.491 -10.126 -12.607 -13.382 -11.778 -11.546 -9.439 -10.235 -9.741 -12.568 -13.565 -12.475 -10.372 -9.256 -9.580 -8.832 -9.149 -8.709 -10.995 -8.338 -10.092 -8.388 -10.693 -11.078 -10.031 -9.894 -11.277 -12.041 -11.140 -9.288 -8.251 -8.228 -8.538 -6.932 -6.908 -5.596 -4.742 -5.470 -9.412 -8.434 -6.837 -6.110 -6.992 -7.741 -7.857 -7.801 -6.365 -6.023 -8.241 -9.734 2.142 0.918 -0.390 -0.990 0.719 1.068 0.695 0.692 -0.259 1.756 1.586 1.611 1.934 -0.267 2.727 2.326 1.714 0.598 2.441 1.601 0.686 1.745 1.802 0.929 0.034 3.268 4.270 2.495 1.487 3.593 3.375 1.181 0.371 0.533 -0.318 1.902 0.702 -0.666 1.614 1.825 3.288 4.186 1.450 -0.058 -0.455 0.403 -1.615 2.283 1.178 1.988 1.708 -0.592 -0.318 3.527 4.920 5.468 6.437 4.799 4.460 9.954 11.186 8.698 7.558 7.563 7.943 7.259 8.260 8.336 6.172 5.488 5.132 7.759 6.803 6.622 5.869 4.420 5.693 4.442 5.630 4.590 9.023 10.018 11.233 11.581 10.424 8.980 8.940 9.566 10.814 11.182 11.875 13.064 14.170 15.029 11.571 13.427 12.781 14.155 15.199 15.648 14.889 14.525 14.252 13.556 13.384 13.203 13.459 16.034 13.593 15.176 15.187 13.616 16.879 17.400 17.307 17.958 18.863 18.923 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 -10.131 -10.044 -10.388 -11.333 -9.793 -7.613 -8.484 -7.672 -8.068 -10.308 -9.937 -11.141 -9.445 -9.726 -11.799 -11.588 -9.078 -10.054 -5.521 -4.104 -4.029 -3.204 -5.815 -3.631 -3.579 -4.860 -4.799 -5.446 -6.548 -5.533 -6.973 -7.960 -7.328 -9.297 -8.663 -9.648 -5.504 -3.769 -5.516 -5.023 -7.690 -6.568 -10.059 -8.934 -10.678 -4.744 -5.277 -6.274 -7.277 -4.057 -3.047 -3.413 -1.744 -2.476 -0.807 -1.172 -3.857 -5.740 -3.604 4.109 5.391 5.436 4.655 6.273 2.787 5.545 4.018 5.737 5.312 3.616 3.723 3.386 6.205 4.020 4.693 6.879 6.309 4.842 5.303 6.744 7.519 4.057 5.251 4.654 7.108 8.502 9.498 9.304 8.474 8.031 8.960 6.696 8.557 6.293 7.223 6.467 8.780 9.463 7.792 9.989 5.978 9.275 5.264 6.912 10.560 11.587 12.495 12.905 12.397 11.481 10.709 11.405 9.859 10.557 9.784 10.679 11.113 12.875 20.362 21.126 22.391 22.848 23.197 17.462 16.860 19.347 19.368 18.590 18.280 20.385 20.776 20.681 22.233 23.814 22.849 24.162 16.518 16.395 15.877 16.326 16.013 17.364 15.710 14.930 14.387 15.355 15.829 13.036 13.193 13.542 12.951 13.654 13.067 13.418 14.572 14.224 12.604 12.373 13.730 12.681 13.921 12.884 13.503 15.659 16.598 15.872 16.423 17.053 17.708 18.817 17.201 19.417 17.802 18.910 15.271 17.443 16.196 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 -4.369 -4.418 -1.462 -2.757 0.198 -0.450 -5.988 -6.889 -7.101 -8.207 -8.220 -8.613 -9.041 -8.549 -9.401 -8.911 -9.337 -9.692 -5.165 -6.460 -8.106 -8.994 -9.096 -8.221 -9.730 -8.861 -9.250 -6.046 -6.178 -6.283 -5.662 -4.912 -5.060 -3.668 -5.172 -7.048 -4.786 -4.992 -2.802 -3.803 -3.522 -7.073 -7.246 -5.968 -5.230 -8.403 -8.400 -7.865 -7.518 -8.241 -9.337 -7.765 -9.405 -7.238 -8.673 -5.700 -4.465 -4.562 -3.600 13.150 10.767 12.002 9.262 10.499 9.129 12.821 13.717 15.047 15.546 12.955 12.867 11.644 14.003 11.559 13.915 12.693 12.607 12.480 13.900 11.958 13.472 10.769 14.946 10.615 14.790 11.843 15.618 16.908 18.081 18.049 17.010 18.083 17.249 15.194 16.876 16.088 17.725 17.360 18.148 16.409 19.079 20.245 21.092 21.180 21.021 20.630 19.224 19.915 22.085 20.734 21.301 20.657 19.104 18.509 21.699 22.530 23.816 24.241 17.761 19.208 16.346 20.272 17.411 19.373 14.633 13.838 14.573 14.662 13.687 12.221 11.683 11.401 10.333 10.051 9.518 8.187 14.225 12.865 14.086 14.234 12.307 11.811 9.920 9.421 7.811 15.103 15.836 14.837 13.793 16.708 17.626 15.842 15.022 16.464 17.258 18.514 16.479 15.260 15.179 15.179 14.273 14.222 15.185 14.897 16.340 16.413 13.284 14.792 14.440 16.902 16.732 17.286 16.422 13.093 12.947 13.775 14.380 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 -4.386 -4.090 -4.009 -5.420 -5.213 -6.306 -3.602 -5.326 -3.594 -3.148 -4.878 -3.434 -3.531 -5.970 -5.942 -4.584 -6.130 -4.779 -5.723 -5.941 -5.125 -5.672 -5.506 -6.039 -6.021 -6.462 -6.989 -4.433 -5.389 -6.117 -6.985 -5.325 -3.821 -2.944 -3.351 -3.741 -3.149 -2.708 -1.183 -0.831 0.421 1.266 0.828 -3.415 -1.911 -4.193 -2.556 -3.168 -3.008 -0.714 -0.876 -1.538 0.957 2.222 0.184 1.784 -3.265 -3.647 -5.111 22.866 21.591 21.919 22.119 22.562 21.596 21.960 23.287 23.581 21.176 20.873 22.822 21.103 21.188 22.883 23.389 22.815 21.791 24.434 25.709 26.856 27.827 25.426 24.176 26.535 24.060 25.964 25.393 23.497 26.153 26.874 27.360 26.747 27.823 29.215 29.341 27.715 26.329 26.218 24.920 24.549 24.839 23.883 25.947 27.624 27.864 28.465 25.571 26.190 27.041 26.205 24.345 25.347 24.555 23.657 23.601 30.256 31.617 31.635 11.456 10.664 9.171 8.611 7.204 12.334 13.237 11.129 11.291 10.993 10.831 9.030 8.649 8.638 9.166 7.190 6.781 6.658 13.796 14.564 13.955 13.470 16.008 16.425 16.928 13.295 14.550 16.057 16.230 17.933 16.578 16.921 13.974 13.393 13.933 15.078 11.876 11.396 11.498 10.846 10.755 11.709 9.708 14.366 13.634 11.641 11.376 12.013 10.369 10.976 12.532 10.485 12.513 11.634 8.978 9.637 13.127 13.612 14.052 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 -5.484 -3.425 -1.923 -1.692 -2.143 -1.335 -0.108 -1.756 -2.947 -3.009 -3.904 -3.850 -1.443 -1.501 -2.279 -0.645 -3.044 0.215 0.511 -2.696 -1.137 -5.941 -7.383 -7.551 -6.822 -8.098 -8.774 -8.022 -10.155 -8.651 -10.785 -10.033 -10.652 -5.615 -7.762 -7.379 -8.840 -6.956 -10.736 -8.071 -11.850 -11.497 -8.499 -8.729 -9.352 -8.923 -9.699 -10.402 -9.434 -7.811 -10.406 -9.159 -11.283 -10.677 -9.951 -8.904 -10.360 -11.017 -10.317 32.365 32.565 32.717 33.689 32.959 32.829 32.426 33.101 30.144 31.905 32.158 33.532 33.099 31.755 34.587 33.934 32.577 32.216 32.331 33.409 33.003 30.838 30.810 30.028 29.088 30.094 31.110 32.121 31.039 33.062 31.977 32.991 33.925 30.259 31.814 29.530 29.424 32.177 30.259 33.842 31.920 33.566 30.448 29.771 28.389 27.416 30.702 31.450 31.568 29.694 30.127 31.390 30.905 32.434 31.466 32.506 28.298 26.982 26.263 14.953 12.427 12.167 11.005 9.788 8.770 8.956 7.564 12.214 14.430 11.548 12.654 13.057 11.917 11.146 10.922 9.751 9.879 8.177 7.420 6.784 13.429 13.818 15.132 15.381 12.669 11.775 11.166 11.559 10.340 10.734 10.123 9.308 12.708 13.924 12.093 13.074 11.332 12.028 9.870 10.567 9.018 15.945 17.247 17.044 17.635 17.972 16.886 15.740 17.802 18.555 18.604 16.575 17.232 14.796 15.785 16.217 15.978 14.826 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 -9.181 -10.686 -10.951 -12.054 -10.991 -10.378 -11.154 -12.359 -10.484 -9.664 -10.134 -8.579 -11.905 -9.348 -10.111 -11.512 -10.474 -11.172 -11.613 -12.755 -10.131 -10.762 -9.634 -9.509 -12.014 -9.298 -10.131 -11.736 -10.864 -9.201 -8.886 -10.462 -10.706 -11.034 -10.100 -8.999 -10.782 -11.839 -11.559 -12.647 -12.203 -9.798 -12.066 -9.803 -10.821 -12.820 -11.797 -10.595 -11.557 -12.726 -13.594 -11.904 -12.993 -11.406 -10.519 -9.639 -8.465 -7.340 -10.510 25.845 29.098 26.380 27.137 26.116 25.424 25.757 25.594 23.939 23.136 22.091 23.580 26.466 25.699 23.754 23.641 26.222 26.564 25.274 25.120 27.305 27.734 28.545 26.345 27.202 26.645 28.469 28.163 26.874 29.241 28.251 29.015 24.343 23.038 21.947 22.231 23.239 24.169 24.346 25.225 26.628 24.500 22.775 23.674 22.283 23.738 25.131 24.818 23.381 25.026 25.052 26.738 27.278 26.850 20.703 19.603 19.424 19.208 18.342 14.943 15.757 16.873 15.723 13.718 12.546 11.271 11.210 12.864 11.852 11.434 11.514 13.656 12.442 13.861 12.805 10.253 8.980 8.282 7.895 8.130 6.805 8.880 10.328 9.176 7.932 6.327 6.992 6.161 8.177 9.602 9.389 8.137 7.484 8.022 8.456 5.981 5.373 3.878 3.254 3.488 8.471 7.656 5.840 5.481 5.508 5.854 3.746 3.394 2.194 3.741 4.477 3.291 2.860 7.983 8.476 7.517 7.927 8.495 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 -11.527 -10.813 -10.375 -11.155 -11.170 -11.918 -11.399 -9.289 -11.034 -9.882 -11.988 -12.285 -9.959 -11.494 -9.499 -10.584 -11.767 -11.904 -12.515 -8.726 -7.640 -7.630 -7.584 -9.642 -7.809 -6.689 -7.666 -7.656 -8.993 -9.033 -7.421 -6.069 -7.411 -5.930 -7.701 -6.847 -8.209 -5.274 -6.004 -6.704 -7.124 -8.397 -5.044 -5.848 -6.798 -10.084 -11.428 -11.644 -12.218 -12.454 -12.230 -12.325 -10.019 -11.530 -13.447 -12.533 -12.818 -11.185 -12.758 18.421 18.184 16.759 15.820 15.554 15.144 20.494 19.826 18.255 17.475 19.398 17.665 18.840 18.337 16.527 16.069 14.833 15.345 14.424 19.520 19.364 17.927 17.691 19.699 20.046 19.583 16.967 15.537 15.159 14.434 14.725 15.118 13.229 14.510 17.187 15.368 14.935 14.751 16.194 12.723 13.088 12.819 14.902 13.436 14.761 15.629 15.282 15.922 15.319 15.825 15.177 17.350 16.193 14.213 15.579 14.140 15.695 15.236 17.671 9.637 10.972 10.932 11.395 12.673 10.579 7.620 9.466 7.555 8.637 9.642 9.497 11.062 11.795 10.558 13.298 13.026 9.600 10.934 6.241 5.234 4.714 3.524 5.946 4.413 5.693 5.599 5.158 4.504 3.527 6.439 7.042 6.111 8.439 6.555 4.467 7.148 6.409 7.112 6.753 5.079 6.270 8.915 8.357 9.029 5.052 4.485 3.106 2.218 5.492 6.860 5.618 5.847 4.411 5.146 6.821 7.604 7.123 6.555 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 -12.849 -11.285 -11.215 -11.420 -10.599 -10.997 -10.989 -9.522 -9.073 -9.270 -8.536 -10.782 -12.465 -11.115 -11.606 -9.415 -8.911 -9.465 -8.635 -9.373 -9.318 -7.356 -6.507 -5.307 -5.396 -4.179 -9.161 -8.387 -7.615 -6.794 -6.156 -7.103 -4.107 -3.404 -10.059 -10.794 -12.140 -12.667 -10.992 -9.387 -10.088 -10.205 -11.470 -11.617 -12.696 -14.003 -13.810 -14.651 -14.423 -14.976 -12.249 -14.737 -13.582 -15.231 -12.700 -12.430 -12.166 -12.608 -11.176 17.823 17.633 17.144 17.841 17.193 17.224 19.295 19.354 20.813 21.415 21.303 17.609 17.817 19.854 19.732 18.896 18.829 16.614 15.973 14.787 14.589 15.500 16.712 16.256 15.296 16.906 16.601 16.700 14.942 14.868 17.203 17.401 17.679 16.622 13.996 12.821 13.259 12.637 11.859 11.222 14.173 12.350 12.382 11.035 14.326 14.809 15.318 15.131 15.946 15.255 14.814 14.018 16.603 16.501 15.963 16.499 15.355 15.394 17.370 4.801 5.588 2.933 1.627 0.502 -0.648 1.858 2.290 2.371 3.414 1.392 3.670 1.372 0.942 2.630 3.259 1.571 0.813 -0.259 -0.893 -2.093 0.435 0.821 1.654 2.394 1.562 1.745 -1.017 1.324 -0.236 -0.075 1.396 0.963 2.090 -0.104 -0.670 -1.247 -2.150 0.502 1.055 0.860 -1.438 1.318 0.189 -0.742 -1.276 -2.705 -3.563 -0.348 1.230 -0.019 -1.251 -0.181 -0.802 -2.959 -4.329 -5.315 -6.449 -4.173 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 -11.440 -10.785 -12.043 -13.256 -10.360 -12.235 -9.866 -10.642 -11.568 -11.447 -11.150 -11.241 -11.094 -9.721 -9.590 -11.099 -11.828 -9.029 -9.506 -8.777 -11.479 -11.581 -10.255 -9.213 -11.889 -13.253 -11.926 -13.399 -11.590 -12.388 -11.127 -14.035 -13.339 -12.497 -12.387 -10.918 -14.245 -12.503 -13.556 -10.294 -9.043 -8.806 -9.726 -9.292 -8.494 -11.149 -8.201 -10.354 -8.884 -7.583 -7.285 -7.177 -6.957 -5.944 -4.947 -6.861 -8.047 -5.669 -6.033 18.409 17.982 16.097 17.104 16.762 18.865 17.531 19.046 17.802 14.343 13.200 11.870 11.820 13.444 14.797 14.336 13.205 13.249 12.781 14.875 10.793 9.459 9.111 9.070 8.472 8.820 7.037 8.175 10.864 9.459 8.551 8.455 9.893 6.413 7.030 6.655 7.504 7.622 8.946 8.853 8.498 6.988 6.202 8.929 10.526 8.888 9.033 9.020 8.186 6.580 5.119 4.493 5.172 5.037 5.691 7.234 4.621 4.006 5.512 -3.243 -5.524 -2.243 -4.665 -3.810 -3.527 -5.870 -5.408 -6.246 -4.897 -5.815 -5.061 -3.856 -6.298 -6.713 -3.981 -6.654 -5.496 -7.126 -7.218 -5.766 -5.095 -4.407 -5.034 -6.231 -6.834 -5.691 -8.217 -6.738 -4.379 -6.993 -6.183 -6.928 -6.363 -4.715 -5.616 -8.213 -8.460 -8.957 -3.123 -2.386 -2.468 -2.336 -0.935 -0.622 -2.645 -2.795 -0.764 -0.265 -2.693 -2.794 -1.400 -0.416 -3.524 -2.750 -2.802 -3.372 -3.657 -4.492 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 -4.343 -7.336 -7.254 -5.879 -5.762 -7.473 -7.410 -8.524 -7.592 -7.516 -8.031 -8.439 -6.702 -6.451 -8.715 -9.424 -8.220 -7.960 -6.644 -8.302 -4.837 -3.460 -3.337 -2.727 -2.528 -1.092 -0.568 -0.285 0.762 1.045 1.569 2.881 -4.961 -3.227 -2.645 -2.784 -1.191 -0.690 1.167 1.667 3.261 -3.912 -3.827 -4.661 -4.248 -4.372 -3.376 -3.990 -5.196 -3.203 -4.400 -2.799 -5.321 -4.503 -2.477 -3.130 -2.230 -3.584 -5.824 6.129 3.198 2.495 2.708 2.875 1.011 0.180 0.615 -1.298 2.684 2.846 0.882 0.675 0.325 -0.174 0.817 1.508 -1.827 -1.717 -1.394 2.677 2.849 4.205 4.309 2.787 2.950 4.229 1.821 4.378 1.970 3.248 3.396 2.522 2.051 1.835 3.577 5.100 0.834 5.364 1.099 4.126 5.238 6.585 6.620 7.186 7.568 7.679 8.494 8.601 9.081 5.128 6.823 7.210 8.538 8.168 6.691 8.996 9.605 6.013 -3.355 -1.320 -0.004 0.635 1.835 -0.322 0.966 1.923 0.622 -2.132 0.652 -0.788 -0.999 1.442 2.636 1.361 2.448 1.489 0.320 -0.186 -0.157 0.403 1.109 2.157 -0.807 -0.363 -0.139 -0.180 0.270 0.229 0.453 0.855 -1.117 1.077 -1.304 -1.484 -0.279 -0.353 0.443 0.370 0.362 0.549 1.196 2.479 3.474 0.161 -0.994 -2.133 -2.241 -2.993 -0.295 1.417 -0.212 0.617 -0.645 -1.353 -2.904 -3.727 2.472 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 -6.675 -5.921 -5.865 -7.921 -8.768 -9.812 -9.479 -6.131 -6.952 -7.622 -8.501 -8.131 -9.413 -10.703 -10.055 -10.492 -9.496 -8.951 -5.324 -4.547 -3.412 -3.131 -3.995 -5.147 -4.619 -5.388 -3.459 -5.375 -5.196 -3.508 -3.282 -5.634 -5.861 -2.770 -1.658 -2.197 -1.597 -1.175 -0.028 1.036 -0.203 -3.028 -0.856 -0.828 -1.990 -1.061 0.524 -3.335 -3.932 -4.196 -4.055 -5.236 -4.928 -4.355 -5.209 -4.061 -4.915 -4.341 -4.049 6.008 5.335 5.847 5.201 5.996 5.073 7.140 5.556 7.013 4.264 5.005 6.402 4.648 5.639 4.280 6.846 8.017 7.366 4.200 3.494 4.400 4.474 2.230 1.257 -0.022 -0.962 -0.043 3.822 3.227 2.495 1.758 0.999 1.732 5.102 6.023 7.088 7.382 6.665 7.636 7.230 8.913 5.028 5.469 5.893 7.202 9.241 9.544 7.653 8.682 8.080 8.739 9.113 10.121 11.351 9.832 12.291 10.774 12.003 12.930 3.704 4.851 5.954 3.332 2.336 1.706 3.071 1.661 3.976 2.883 4.219 1.564 0.797 1.479 2.398 3.305 2.442 3.987 4.590 5.656 6.148 7.329 4.990 4.707 4.038 3.923 3.652 3.688 6.476 4.063 5.650 5.637 4.050 5.243 5.645 6.605 7.621 4.340 4.632 5.055 4.424 4.299 6.107 3.668 3.880 4.083 4.609 6.298 7.203 8.584 9.596 6.538 5.455 5.799 4.113 4.806 3.118 3.465 2.485 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 3 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -3.806 -3.269 -5.721 -5.880 -4.139 -5.654 -3.619 -5.131 -4.569 -4.573 -4.845 -3.557 -3.533 -5.859 -7.537 -4.675 -5.273 -5.685 -5.747 -2.485 -1.207 -0.620 -0.367 -0.259 -0.611 -1.461 0.023 -0.433 -2.520 -1.377 -0.348 0.757 0.714 -0.191 7.387 9.529 8.250 9.556 11.574 8.885 13.239 10.552 13.718 6.828 6.166 5.557 5.113 5.065 5.736 6.321 6.870 4.694 4.258 5.536 4.958 5.869 7.024 4.883 3.674 2.877 3.499 5.397 5.905 3.969 5.785 4.784 4.136 2.729 5.479 7.288 6.104 7.277 6.834 3.846 5.074 2.083 2.657 8.626 9.935 10.511 11.643 9.618 9.728 7.794 10.630 8.619 10.327 9.748 10.271 11.352 11.051 9.070 8.195 8.543 7.068 12.461 8.838 10.666 8.486 9.421 6.790 6.500 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -18.887 -17.834 -17.954 -18.019 -16.510 -15.398 -14.969 -14.797 -13.938 -13.766 -13.336 -18.685 -18.897 -19.815 -17.916 -16.577 -16.305 -15.433 -15.128 -13.606 -13.302 -12.541 -0.435 -0.499 0.713 1.843 -0.467 -0.942 -2.274 -0.053 -2.716 -0.495 -1.826 -1.141 0.516 -0.636 -1.417 -1.115 0.542 -2.960 0.973 -3.743 0.191 -2.167 -12.327 -11.272 -10.339 -10.785 -12.037 -11.135 -11.196 -10.237 -10.359 -9.400 -9.461 -13.064 -12.750 -11.904 -10.712 -12.899 -12.360 -11.889 -10.191 -10.406 -8.707 -8.814 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 N C C O C C C C C C C H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 -18.000 -18.136 -16.837 -15.746 -18.479 -19.833 -17.394 -17.962 -18.945 -18.540 -20.031 -20.610 -19.814 -17.111 -16.529 -17.776 -16.966 -15.774 -16.243 -15.999 -15.188 -13.950 -13.823 -13.025 -17.863 -15.053 -15.927 -14.907 -13.127 -12.229 -16.952 -17.499 -16.463 -15.406 -18.690 -19.718 -20.900 -20.779 -22.048 -17.151 -17.841 -18.348 -19.149 -20.068 -19.255 -22.146 -22.812 -16.775 -15.837 -15.843 -16.736 -16.379 -16.172 -15.093 -16.901 -15.204 -16.289 -17.638 -14.838 0.481 -9.050 1.608 -8.081 2.419 -7.975 1.884 -7.965 0.958 -6.733 0.249 -6.837 -0.059 -6.339 -0.433 -8.721 2.247 -8.385 1.726 -5.977 -0.002 -7.868 0.904 -6.470 -0.654 -6.244 0.099 -5.309 0.068 -6.972 -1.063 -6.455 3.716 -7.887 4.610 -7.766 5.984 -7.281 6.999 -7.905 4.696 -9.178 3.800 -9.277 3.018 -10.198 3.883 -8.359 4.111 -7.893 4.190 -7.082 4.369 -9.895 5.717 -9.390 4.514 -7.616 3.314 -8.413 6.005 -6.183 7.288 -5.640 8.033 -4.788 7.519 -4.476 6.865 -4.778 6.129 -5.647 5.687 -4.784 5.562 -3.581 5.441 -5.352 5.162 -5.723 7.918 -6.445 6.212 -3.990 7.741 -4.345 6.790 -6.427 5.259 -6.094 5.541 -6.322 5.155 -4.809 9.249 -4.415 10.067 -3.581 9.582 -2.127 8.875 -1.702 11.498 -3.655 12.055 -5.036 12.867 -5.352 11.935 -6.193 13.202 -6.650 12.660 -7.211 9.628 -4.685 10.028 -3.986 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 -17.434 -15.859 -14.381 -17.813 -14.503 -14.847 -14.773 -15.485 -15.517 -13.290 -12.678 -12.536 -11.306 -14.145 -15.192 -12.804 -13.162 -13.318 -11.626 -12.499 -13.382 -10.678 -11.416 -10.859 -16.049 -16.754 -18.209 -18.565 -16.686 -15.950 -16.005 -16.256 -16.082 -17.683 -19.058 -20.505 -20.659 -20.093 -18.753 -21.014 -20.941 -21.433 -21.646 -20.405 -20.099 -22.819 -23.294 -21.889 -21.911 -23.615 -22.490 -24.136 -19.706 -18.499 -17.443 -16.679 -17.959 -17.022 -17.455 11.494 12.115 13.148 11.365 13.833 9.963 9.539 10.535 10.354 9.506 8.230 8.347 8.024 10.529 8.558 10.366 9.522 7.394 7.858 9.390 7.877 7.464 7.482 8.985 11.581 12.582 12.144 11.016 13.904 15.204 11.712 12.684 13.767 14.201 13.038 12.695 11.488 11.460 13.954 13.544 12.472 10.507 9.308 8.407 7.812 8.556 7.575 10.562 9.621 9.247 8.082 7.877 8.284 7.397 7.868 7.076 7.501 6.354 5.162 -3.425 -2.938 -4.740 -6.297 -7.175 -1.367 0.060 0.979 2.178 0.393 -0.168 -1.688 0.463 -1.735 0.173 -0.040 1.465 0.072 -2.005 -1.968 -2.166 -0.213 1.390 0.659 0.435 1.291 1.483 1.201 0.507 1.537 -0.531 2.238 -0.378 0.215 1.919 2.083 3.025 4.102 2.086 2.519 1.122 2.638 3.519 3.564 4.582 2.888 3.801 1.771 4.515 2.664 1.973 4.150 2.467 2.433 3.437 3.958 1.005 0.743 0.184 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 -15.676 -16.387 -15.277 -19.986 -18.781 -18.781 -17.427 -18.371 -15.025 -16.424 -17.381 -16.356 -16.546 -15.612 -16.622 -15.629 -15.277 -16.261 -18.002 -15.357 -16.516 -17.628 -14.732 -14.949 -16.148 -14.485 -17.259 -15.662 -16.309 -17.753 -18.019 -17.722 -17.041 -19.511 -19.966 -19.731 -18.484 -17.416 -20.094 -21.012 -19.385 -19.821 -18.978 -19.661 -20.710 -18.241 -18.014 -16.522 -16.007 -18.740 -20.254 -20.719 -21.720 -20.074 -18.788 -18.442 -18.445 -18.477 -20.497 6.199 4.348 4.931 8.762 6.377 7.464 8.434 4.950 6.946 3.346 9.148 9.672 9.038 8.541 11.178 11.846 13.240 11.975 9.765 9.488 11.603 11.345 11.248 13.861 13.681 13.160 12.378 12.637 11.003 9.060 8.467 6.963 6.430 8.738 8.024 10.244 9.470 8.951 8.378 8.229 8.382 6.960 10.780 10.508 10.506 6.285 4.814 4.497 3.632 4.391 4.489 3.397 3.612 2.362 6.747 4.310 5.041 3.373 5.459 0.962 0.087 0.547 1.659 2.641 0.305 0.888 -0.091 1.393 -0.314 3.699 4.660 6.040 6.640 4.735 5.693 5.168 7.082 3.255 4.283 3.754 5.090 5.756 5.988 4.708 4.438 6.987 7.689 7.549 6.544 7.889 7.854 8.712 8.153 9.432 8.313 6.035 8.639 7.315 9.605 10.269 9.321 7.755 9.358 7.941 6.867 6.758 6.640 7.318 5.478 5.686 6.654 7.318 6.711 6.199 7.604 4.667 5.237 6.094 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 -20.754 -15.835 -14.377 -13.567 -12.710 -13.932 -16.284 -14.237 -12.860 -14.210 -14.412 -13.802 -13.005 -13.165 -12.188 -13.563 -13.165 -13.908 -11.656 -14.479 -11.964 -14.640 -13.162 -13.427 -13.803 -13.492 -14.955 -11.446 -11.151 -11.305 -14.379 -14.588 -14.154 -13.530 -16.088 -16.378 -16.342 -16.675 -16.602 -16.936 -16.900 -17.155 -15.152 -14.043 -16.637 -16.388 -16.114 -16.703 -16.574 -17.165 -16.437 -14.496 -14.123 -12.614 -12.030 -14.892 -16.226 -17.187 -16.839 4.363 5.179 4.910 5.134 4.341 5.898 5.856 3.905 5.842 6.900 5.650 6.219 6.506 5.401 4.911 7.828 8.970 10.244 9.209 6.858 6.631 7.766 8.016 8.709 10.985 10.627 10.020 10.256 8.620 8.919 5.019 3.961 2.569 1.824 3.985 5.087 4.818 6.378 5.840 7.400 7.130 8.138 5.438 4.220 4.166 3.036 3.822 6.587 5.632 8.396 8.151 2.201 0.843 0.713 -0.320 0.664 -0.038 0.923 -0.496 4.737 5.765 5.565 6.847 7.188 4.484 5.223 5.209 4.365 4.776 3.549 7.539 8.776 9.832 10.372 9.310 8.373 8.778 8.467 7.230 8.526 9.366 10.295 7.358 8.000 9.698 8.922 8.305 7.715 9.446 10.147 11.192 10.709 11.442 11.492 12.484 13.859 12.032 14.780 12.954 14.328 15.236 9.710 12.086 10.579 11.911 14.208 10.973 15.839 12.605 15.873 9.499 8.991 8.745 9.014 7.685 7.958 8.662 6.632 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 -15.014 -14.445 -15.076 -14.307 -16.054 -16.898 -17.152 -18.193 -17.510 -16.052 -17.385 -11.983 -10.515 -9.713 -8.830 -10.180 -8.668 -10.900 -12.476 -10.314 -10.511 -8.482 -8.254 -8.202 -10.237 -11.194 -11.778 -10.011 -9.259 -9.620 -8.771 -9.686 -8.893 -10.728 -8.205 -10.752 -9.389 -10.873 -11.301 -11.231 -11.190 -11.532 -12.316 -10.651 -11.226 -11.168 -12.184 -12.361 -9.731 -9.435 -7.995 -7.676 -7.238 -11.268 -11.378 -9.047 -9.607 -10.120 -9.562 2.806 0.101 1.628 0.068 -0.898 1.941 0.752 0.754 -1.322 -0.810 0.322 1.732 1.637 1.571 0.746 2.900 2.999 2.851 2.549 0.774 3.758 3.565 2.007 3.495 2.442 3.850 2.227 2.427 2.406 1.152 0.532 3.668 5.109 3.081 2.438 3.769 3.598 0.772 -0.443 -0.194 -1.125 1.283 -0.692 -1.260 1.050 1.352 2.453 3.391 1.813 1.768 2.227 2.419 2.381 1.781 0.465 1.158 2.823 2.418 0.758 8.935 9.691 7.253 7.001 8.591 8.453 9.728 8.305 6.812 5.962 6.187 8.215 7.930 9.236 9.384 7.130 6.891 5.779 7.989 7.331 7.681 5.990 6.784 7.730 5.032 5.492 5.861 10.178 11.473 12.275 12.887 12.211 11.451 10.034 11.288 12.146 13.248 12.267 13.015 14.527 15.309 11.761 12.739 12.759 14.945 16.401 16.734 15.981 16.656 18.160 18.438 19.600 17.492 14.307 16.966 16.136 16.296 18.678 18.519 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 -12.872 -13.903 -13.304 -13.994 -14.898 -15.678 -16.677 -17.385 -16.771 -16.329 -16.606 -12.727 -14.401 -14.362 -15.587 -16.210 -14.989 -16.153 -17.381 -18.317 -16.459 -15.860 -16.950 -16.138 -12.040 -11.420 -10.049 -9.056 -11.502 -12.062 -11.299 -9.991 -8.678 -8.301 -9.151 -8.851 -10.092 -10.171 -11.163 -11.317 -12.309 -12.386 -10.808 -7.905 -7.985 -8.929 -9.351 -11.104 -11.377 -13.134 -13.270 -7.026 -6.569 -6.847 -7.502 -5.059 -4.767 -4.585 -4.670 2.326 3.339 4.525 5.486 2.568 1.580 0.803 -0.108 -1.146 -2.090 -1.243 1.552 3.690 2.027 3.260 2.122 0.887 0.232 1.479 0.072 -2.019 -2.884 -0.524 -2.038 4.473 5.605 5.943 5.991 3.696 6.472 5.321 6.175 6.512 7.978 8.817 6.253 6.936 8.333 6.161 8.954 6.782 8.178 6.127 5.867 6.629 5.188 8.931 5.083 10.031 6.183 8.657 8.284 9.686 10.579 11.598 9.589 9.407 8.124 10.528 17.841 18.217 18.994 19.280 19.087 18.212 19.076 18.130 17.628 18.414 16.337 18.415 17.334 19.854 19.547 17.445 17.751 19.830 19.535 17.886 19.402 18.026 15.733 15.951 19.339 20.097 19.502 20.203 19.103 20.035 21.131 18.215 17.565 17.821 18.051 16.055 15.511 15.463 15.047 14.952 14.537 14.489 17.680 17.953 15.531 15.887 15.819 15.083 14.915 14.180 14.095 17.781 18.019 16.803 16.908 18.248 19.718 20.247 20.551 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 -4.306 -4.393 -4.211 -6.368 -7.044 -4.667 -4.585 -4.660 -4.812 -4.165 -4.319 -3.995 -6.326 -6.521 -6.058 -6.672 -8.027 -8.256 -8.295 -8.430 -8.507 -8.642 -8.680 -8.889 -5.786 -5.969 -8.505 -8.452 -8.161 -8.400 -8.537 -8.775 -8.045 -4.980 -4.469 -3.602 -2.576 -3.619 -4.247 -3.474 -4.510 -5.288 -2.640 -3.560 -3.414 -4.332 -2.577 -4.029 -3.255 -2.183 -2.078 -4.306 -5.398 -5.247 -2.815 -3.878 -4.696 -5.314 -6.360 7.962 10.367 9.084 7.588 10.084 8.746 10.495 7.259 11.518 6.973 11.232 8.960 10.216 11.049 12.489 13.437 11.013 10.595 9.237 11.569 8.854 11.185 9.828 9.450 9.400 10.623 10.309 11.994 8.486 12.616 7.806 11.937 9.184 12.653 14.021 14.528 13.944 13.868 12.955 15.228 11.875 14.685 13.498 12.510 15.089 15.841 15.714 15.597 16.146 17.122 17.396 16.883 17.244 16.382 15.355 17.776 16.239 18.288 17.060 21.610 21.913 22.443 17.596 18.895 17.699 17.899 19.605 20.143 22.019 22.556 23.494 15.653 14.418 14.673 14.221 14.117 12.682 12.344 11.692 11.014 10.362 10.023 8.713 15.605 13.595 14.775 14.275 13.108 11.953 10.752 9.598 8.343 15.397 15.692 14.523 14.235 16.957 17.848 17.640 15.751 15.882 16.692 18.349 18.709 17.404 17.288 13.879 12.745 13.242 14.422 11.925 12.891 14.124 12.160 11.490 11.153 13.161 12.438 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 -5.130 -6.096 -1.391 -0.324 -0.969 -0.553 0.482 1.632 2.672 2.068 2.922 -1.501 0.305 0.882 -0.166 1.251 2.093 3.535 2.972 1.047 2.109 3.099 3.827 2.434 -2.003 -2.763 -1.875 -2.336 -3.784 -4.611 -3.069 -2.306 -3.298 -4.395 -4.062 -3.765 -2.249 -2.687 -0.625 0.244 -0.186 -0.186 1.674 2.148 3.673 3.973 5.209 5.962 5.695 -0.264 0.183 1.693 2.327 1.864 1.686 4.149 4.011 3.248 5.593 17.001 15.726 17.649 18.614 19.910 20.469 18.859 19.828 19.712 20.200 19.600 17.410 18.179 17.921 19.282 20.839 19.581 20.313 18.680 19.856 21.276 18.598 20.111 19.672 20.359 21.602 22.721 23.511 21.131 22.225 20.592 19.853 21.980 20.349 22.872 20.546 21.247 19.603 22.807 23.889 25.258 26.242 23.547 22.311 22.180 21.999 21.829 22.866 20.624 22.171 23.886 23.342 24.378 22.407 21.430 23.076 21.318 22.011 23.789 15.003 14.233 12.341 12.743 13.252 14.248 11.461 11.738 10.620 9.299 8.233 11.401 13.498 11.105 10.707 11.774 12.683 10.865 10.515 9.205 9.243 8.449 8.186 7.318 12.574 12.970 13.548 14.352 14.019 14.390 15.262 11.791 12.114 13.596 14.840 16.087 15.520 15.057 13.159 13.708 13.166 13.883 13.278 14.050 13.950 12.502 12.113 11.865 11.980 12.513 14.781 12.218 13.498 15.088 13.634 14.323 14.506 11.843 11.972 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 6.909 5.122 6.643 -0.539 -0.955 -2.229 -2.253 -1.222 -1.421 -0.065 -0.385 -0.627 0.142 -1.637 -0.520 -0.157 -0.380 -2.112 -1.878 -2.062 0.529 0.457 -0.414 0.918 -0.047 -2.225 -1.823 -3.284 -4.559 -5.433 -5.144 -5.251 -5.041 -4.717 -5.184 -4.537 -5.000 -4.678 -4.502 -3.240 -4.358 -4.847 -6.305 -4.607 -5.430 -4.288 -5.109 -3.603 -6.484 -7.387 -8.265 -8.355 -8.234 -8.217 -6.925 -6.824 -9.245 -7.797 -9.058 22.737 19.829 20.498 25.332 26.643 27.172 28.275 26.353 27.672 28.349 29.771 30.612 30.635 31.433 24.531 27.357 25.823 25.749 27.475 28.321 28.279 27.900 30.075 30.009 31.280 31.417 32.078 26.395 26.843 25.622 24.525 27.709 29.190 30.051 29.708 31.420 31.075 31.931 33.280 25.515 27.423 27.469 27.492 29.658 29.051 32.081 31.470 33.413 25.843 24.727 24.331 23.172 25.309 26.787 27.121 23.883 24.929 25.074 27.077 11.570 12.174 11.684 11.905 11.316 11.991 12.504 9.837 9.088 8.881 8.574 9.543 10.598 9.455 11.347 11.408 9.417 9.743 8.128 9.666 9.782 8.050 7.643 10.666 11.339 8.646 10.196 11.991 12.627 12.968 12.533 11.567 11.842 10.785 13.140 11.022 13.375 12.317 12.550 11.567 13.511 10.595 11.574 9.784 13.958 10.206 14.375 12.860 13.733 14.108 12.918 12.559 15.236 15.015 14.315 14.465 15.178 16.194 14.399 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 -8.259 -7.096 -6.193 -8.909 -9.783 -11.250 -12.032 -8.814 -9.513 -9.649 -11.630 -13.051 -13.914 -13.458 -13.032 -12.275 -11.364 -12.623 -10.980 -13.413 -12.542 -14.045 -15.151 -16.066 -15.468 -15.842 -16.228 -17.172 -16.820 -15.481 -17.027 -15.268 -16.644 -17.522 -18.015 -16.024 -17.344 -17.510 -14.536 -13.920 -12.848 -11.832 -13.282 -14.368 -13.709 -14.780 -14.664 -14.233 -14.675 -12.694 -12.642 -14.957 -15.006 -13.171 -13.020 -15.763 -14.582 -15.212 -15.032 27.302 27.855 27.480 25.291 24.988 25.220 24.291 26.214 25.632 23.957 26.455 26.757 26.687 27.004 28.179 28.194 28.994 27.408 27.184 26.066 28.837 28.515 26.266 26.152 25.194 24.037 27.575 27.548 28.479 26.014 25.780 27.960 27.168 28.549 26.909 29.020 27.874 29.180 25.646 24.730 23.867 24.361 25.634 26.297 27.195 27.798 27.040 26.574 24.108 26.397 25.043 25.535 26.894 27.991 26.611 27.665 28.845 27.522 26.076 15.962 13.538 15.021 12.305 11.134 11.503 11.581 12.617 10.309 10.842 11.719 12.070 10.808 9.731 12.632 13.961 14.092 14.828 11.640 12.816 11.929 12.794 10.938 9.751 8.707 8.650 9.196 7.991 10.285 11.825 10.072 8.892 7.129 7.786 8.208 10.774 11.011 9.838 7.898 6.889 7.557 8.009 5.833 4.985 3.936 3.020 1.741 7.966 6.436 6.322 5.194 4.494 5.619 4.432 3.345 3.451 2.848 1.001 1.875 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 -13.666 -13.073 -12.082 -10.826 -9.716 -12.789 -13.907 -14.773 -15.662 -16.395 -15.828 -17.695 -13.901 -11.834 -13.209 -12.078 -13.473 -14.520 -15.361 -14.156 -15.701 -14.832 -16.390 -18.130 -18.256 -11.002 -9.833 -9.718 -9.554 -11.910 -9.972 -8.930 -9.811 -9.715 -10.960 -10.878 -9.631 -8.375 -9.571 -7.110 -9.949 -8.826 -10.509 -8.432 -8.325 -9.556 -8.676 -10.439 -7.376 -6.427 -6.636 -12.108 -13.368 -13.331 -13.762 -14.489 -15.831 -14.608 -12.138 26.993 22.582 21.669 21.562 21.532 20.314 20.391 19.130 19.187 18.153 17.011 18.263 22.218 22.020 20.064 19.556 20.468 21.259 19.141 18.246 20.000 16.927 16.221 19.137 17.472 21.500 21.389 19.949 19.707 21.524 22.056 21.657 18.992 17.558 17.162 16.448 16.764 17.183 15.260 16.909 19.218 17.397 16.972 18.239 16.625 14.710 15.039 14.972 16.382 16.305 17.845 17.623 17.281 17.870 17.248 17.906 17.839 17.150 18.197 1.453 7.620 8.258 7.390 7.887 8.348 9.390 9.309 10.505 10.823 11.103 10.864 7.251 9.241 7.384 8.639 10.377 9.198 8.402 9.349 11.052 11.073 11.347 10.650 11.108 6.096 5.175 4.673 3.492 5.730 4.336 5.703 5.562 5.142 4.344 3.363 6.455 7.236 6.157 6.409 6.507 4.556 7.051 7.461 8.159 7.087 5.594 5.582 5.503 6.987 6.154 4.763 4.035 2.618 1.667 4.877 4.134 6.204 5.557 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 -13.498 -14.242 -15.730 -16.585 -16.124 -15.391 -14.845 -13.671 -12.834 -12.780 -11.940 -12.293 -12.126 -13.091 -12.452 -11.265 -13.166 -12.509 -13.775 -11.218 -11.891 -13.998 -13.326 -10.826 -9.957 -10.697 -10.591 -8.740 -7.688 -6.377 -6.379 -5.247 -10.558 -9.639 -8.325 -9.040 -8.038 -7.523 -5.247 -4.399 -11.441 -12.186 -13.513 -14.021 -12.429 -10.858 -11.508 -11.590 -13.056 -12.933 -14.076 -15.369 -15.134 -15.884 -15.859 -16.886 -13.646 -16.085 -15.010 16.220 18.931 18.304 18.361 16.807 16.411 17.847 16.660 19.072 19.726 18.910 18.777 21.088 21.987 23.361 23.510 24.244 19.550 19.866 20.952 21.551 22.116 21.522 18.379 17.588 16.353 16.007 17.178 16.552 16.375 16.198 16.420 18.512 18.205 18.049 16.456 15.589 17.198 16.566 16.310 15.687 14.471 14.873 14.186 13.642 13.245 15.984 13.906 14.204 12.724 15.980 16.430 16.934 16.631 17.566 16.895 16.517 15.624 18.080 3.995 5.072 3.165 4.706 4.010 6.129 6.993 6.426 2.484 1.141 0.153 -1.004 1.386 2.166 2.422 2.171 2.869 3.272 0.760 1.956 0.439 1.596 3.112 0.592 -0.334 -0.857 -2.019 0.499 -0.419 0.346 1.548 -0.306 1.526 -1.160 0.985 1.244 -0.762 -1.269 -1.275 0.174 -0.011 -0.462 -1.112 -1.979 0.807 1.642 0.921 -1.160 1.482 0.539 -0.701 -1.303 -2.729 -3.637 -0.400 0.939 -0.002 -1.302 0.022 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 -16.443 -14.090 -13.784 -13.123 -13.416 -12.816 -13.348 -12.628 -13.502 -14.683 -11.863 -14.129 -13.383 -12.720 -11.649 -12.229 -11.532 -11.604 -11.996 -10.084 -10.032 -12.015 -11.970 -9.708 -9.479 -9.129 -11.239 -11.300 -10.003 -8.930 -11.471 -12.763 -11.550 -12.811 -10.933 -12.149 -10.627 -13.614 -12.791 -10.568 -11.916 -12.222 -11.961 -13.722 -12.783 -10.102 -8.886 -8.452 -9.275 -9.318 -9.469 -10.982 -8.087 -10.271 -8.580 -7.167 -6.680 -6.706 -6.451 18.261 17.698 18.226 17.138 16.985 19.388 20.255 20.160 17.920 18.583 19.004 20.678 20.928 19.481 20.615 16.386 15.302 13.994 13.981 15.774 16.897 16.537 15.178 16.058 14.969 17.220 12.897 11.585 11.341 11.260 10.542 10.829 9.142 9.965 12.934 11.557 10.592 10.600 11.872 8.838 8.443 9.160 10.195 10.170 8.921 11.216 10.966 9.506 8.615 11.258 13.045 11.280 11.630 10.790 10.865 9.257 7.854 7.132 7.718 -0.986 -2.925 -4.289 -5.139 -6.309 -4.059 -3.066 -5.365 -2.173 -4.766 -3.731 -3.429 -5.441 -6.201 -5.377 -4.549 -5.302 -4.512 -3.362 -5.431 -6.301 -3.605 -6.280 -4.462 -5.828 -6.314 -5.122 -4.408 -3.629 -4.198 -5.519 -6.293 -4.901 -7.556 -6.052 -3.744 -6.192 -5.667 -6.571 -4.573 -5.637 -4.056 -8.181 -8.098 -7.281 -2.329 -1.497 -1.642 -1.730 -0.057 0.180 -1.901 -1.786 0.133 0.627 -1.673 -1.819 -0.469 0.567 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 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-3.252 -3.067 -2.456 -2.322 -0.877 -0.234 -0.179 1.107 1.161 1.805 3.127 -4.751 -3.058 -2.492 -2.537 -0.773 -0.676 1.604 1.699 3.671 -3.587 -3.434 -4.242 -3.777 -3.988 -3.043 -3.603 -4.758 -2.829 -4.075 -2.394 -4.962 7.983 8.474 9.993 7.321 7.020 8.665 9.369 5.861 5.072 5.097 5.041 3.644 2.743 3.125 1.283 5.421 5.465 3.652 3.265 2.872 2.248 3.528 3.867 1.016 1.155 0.646 5.155 5.155 6.344 6.217 5.283 5.280 6.484 4.070 6.477 4.063 5.266 5.258 5.181 4.232 4.456 6.203 7.418 3.142 7.405 3.128 5.337 7.493 8.684 8.497 8.809 9.862 10.180 11.357 11.354 12.371 7.570 8.852 9.604 -2.330 -1.285 -1.605 -2.541 -2.643 -3.170 -1.079 -0.482 0.786 1.471 2.682 0.362 1.597 2.427 1.156 -1.332 1.441 -0.140 -0.309 2.194 2.929 1.777 3.160 0.563 0.566 2.027 0.695 1.277 2.228 3.274 0.071 0.516 0.828 0.604 1.229 1.006 1.319 1.712 -0.278 1.785 -0.603 -0.434 0.761 0.363 1.470 1.075 0.925 1.876 2.768 4.055 5.134 1.963 0.804 0.002 -0.376 -0.273 1.029 2.997 1.574 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 -4.073 -2.070 -2.954 -1.899 -3.180 -5.443 -6.276 -5.594 -5.564 -7.606 -8.380 -9.595 -8.848 -5.794 -6.443 -7.414 -8.191 -7.738 -9.272 -10.285 -10.084 -9.835 -8.162 -8.878 -5.050 -4.365 -3.202 -2.983 -3.848 -5.031 -4.519 -4.252 -4.405 -5.092 -5.067 -3.304 -3.193 -5.557 -5.701 -2.455 -1.298 -1.790 -1.280 -0.587 0.676 1.145 1.252 -2.653 -0.627 -0.314 -1.247 0.879 2.060 -2.777 -3.301 -3.824 -3.706 -4.441 -3.937 10.726 10.441 9.318 12.375 13.129 7.983 7.772 6.775 6.959 7.205 8.290 7.664 9.365 7.734 8.709 6.374 6.865 8.738 7.124 8.442 6.984 9.705 10.198 8.951 5.720 4.695 5.325 5.028 3.641 2.867 1.839 2.227 0.681 5.604 4.244 4.128 2.957 2.360 3.553 6.188 6.835 7.734 7.680 7.665 8.299 7.890 9.287 6.405 6.083 7.026 8.444 9.618 9.699 8.557 9.454 8.629 9.025 10.253 11.069 2.603 1.195 0.162 0.033 -0.786 3.950 5.175 6.113 7.315 4.672 3.921 3.232 4.909 3.069 5.680 4.008 5.513 3.177 2.354 2.942 3.914 4.632 4.886 5.907 5.565 6.411 7.180 8.340 5.429 4.844 3.833 2.708 4.201 4.593 7.095 4.632 5.947 5.640 4.349 6.540 7.232 8.370 9.473 6.161 6.756 7.801 6.130 5.602 7.616 5.334 5.811 5.286 6.502 8.115 9.192 10.369 11.513 8.559 7.382 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 4 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -4.703 -2.715 -4.251 -2.265 -3.032 -2.588 -3.175 -2.526 -5.207 -4.858 -5.642 -2.122 -4.843 -1.324 -2.334 -4.400 -4.935 -3.840 -3.968 -6.090 -6.923 -4.483 -5.299 -6.795 -5.704 -2.763 -1.642 -2.095 -1.288 -0.527 0.145 0.204 0.658 -3.243 -2.694 -1.298 -0.947 0.207 0.611 1.089 11.144 11.759 11.901 12.514 12.585 13.332 8.581 10.126 9.572 10.914 10.616 11.704 11.958 13.042 12.725 7.488 6.634 5.688 4.480 5.849 4.867 7.194 7.246 6.539 5.192 6.242 5.391 4.603 3.861 6.370 6.900 6.215 8.101 4.754 7.223 4.721 7.195 5.862 8.653 8.451 6.212 7.461 5.124 6.371 5.203 4.131 7.219 9.524 8.218 9.303 6.148 8.361 4.223 6.432 3.432 10.093 11.193 11.685 11.621 10.565 11.840 9.162 12.003 10.124 9.799 12.179 12.686 13.918 14.452 13.065 11.797 10.796 11.799 14.304 12.214 11.914 13.622 13.672 12.607 10.991 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -21.104 -19.980 -20.347 -21.084 -18.785 -17.566 -16.699 -17.299 -15.566 -16.166 -15.299 -22.006 -20.984 -21.110 -19.754 -18.581 -4.522 -3.778 -2.298 -1.759 -3.958 -3.273 -3.980 -1.936 -3.348 -1.304 -2.011 -4.209 -5.542 -4.334 -4.201 -5.011 -6.314 -5.669 -5.532 -6.337 -6.613 -6.040 -5.197 -6.356 -4.670 -5.828 -4.985 -5.903 -6.149 -7.337 -4.703 -6.736 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 N C C O C C C C C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 -19.020 -16.904 -17.967 -14.897 -15.960 -14.425 -19.842 -20.157 -18.873 -17.844 -21.043 -22.318 -20.295 -19.264 -20.699 -21.302 -22.129 -22.623 -23.103 -20.478 -20.650 -19.236 -18.937 -17.740 -18.187 -17.994 -16.875 -15.479 -15.311 -14.462 -19.785 -17.201 -16.797 -17.326 -14.597 -13.564 -18.795 -19.279 -18.112 -17.095 -20.319 -21.408 -22.235 -22.441 -22.723 -18.943 -19.733 -19.834 -20.773 -20.944 -22.054 -22.558 -23.255 -18.252 -17.150 -17.092 -18.072 -17.522 -17.651 -3.524 -5.011 -1.390 -3.893 -0.273 -1.524 -1.641 -0.210 0.592 0.053 -0.170 -0.979 -0.771 -2.087 0.167 0.851 -2.022 -0.870 -0.618 -1.835 -0.311 -0.593 1.876 2.739 4.193 4.981 2.518 3.097 3.997 2.612 2.280 2.444 1.460 3.013 1.883 2.974 4.546 5.943 6.837 6.366 5.884 4.856 5.356 4.637 6.567 3.885 6.305 5.608 6.857 3.911 4.718 7.148 6.894 8.118 9.055 9.213 9.578 10.391 10.223 -7.574 -4.953 -7.006 -4.020 -6.072 -4.579 -4.518 -4.320 -4.104 -3.744 -3.067 -3.311 -1.867 -3.884 -5.164 -2.853 -3.100 -4.342 -2.664 -1.826 -0.956 -1.970 -4.315 -4.119 -4.017 -4.924 -5.360 -5.119 -4.320 -5.778 -4.598 -3.232 -5.561 -6.207 -6.419 -5.629 -2.917 -2.738 -2.330 -1.857 -1.618 -1.961 -3.148 -4.105 -3.125 -2.209 -3.647 -0.698 -1.503 -2.218 -1.107 -2.354 -3.881 -2.517 -2.148 -0.627 -0.003 -2.801 -4.293 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 -16.550 -18.751 -17.008 -18.343 -19.084 -16.207 -18.463 -16.755 -15.610 -19.778 -16.374 -15.956 -15.853 -16.007 -15.058 -14.462 -14.410 -12.985 -15.387 -15.181 -16.609 -13.721 -14.258 -14.690 -12.284 -12.770 -12.895 -16.146 -15.857 -14.852 -17.208 -17.467 -18.637 -19.263 -17.840 -16.646 -17.951 -16.584 -17.843 -18.827 -18.972 -20.146 -19.979 -18.912 -18.488 -20.176 -21.060 -21.012 -20.900 -20.110 -19.524 -22.340 -22.992 -21.861 -20.427 -22.863 -22.335 -23.790 -20.106 10.130 10.138 9.996 9.995 8.463 8.702 10.736 11.117 10.155 10.177 9.904 8.949 9.097 10.570 11.330 8.582 7.063 6.567 6.382 8.661 8.504 9.049 8.821 6.823 7.364 5.730 6.256 5.858 7.126 5.677 10.971 12.394 12.460 11.460 13.080 14.385 10.332 12.845 12.349 13.513 13.637 13.786 12.833 12.745 14.433 14.803 13.560 12.121 11.173 9.917 9.251 10.806 11.945 12.206 11.660 10.487 10.000 12.103 9.588 -5.130 -5.111 -6.389 -6.433 -2.900 -2.532 -2.398 -2.588 -4.855 -4.777 -7.258 -0.025 1.455 1.830 1.823 1.834 1.645 1.906 2.620 -0.544 1.938 1.202 2.866 0.631 1.709 1.258 2.937 2.058 3.247 3.241 2.143 2.509 3.493 3.789 1.182 0.784 2.128 2.934 0.387 1.266 3.960 4.880 6.075 6.654 3.658 5.246 4.354 6.445 7.601 7.201 8.033 7.959 8.504 5.961 8.439 7.074 8.682 7.994 5.935 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 -19.373 -17.868 -17.215 -19.646 -21.091 -21.508 -22.231 -22.847 -23.339 -20.595 -19.765 -19.428 -19.020 -20.933 -22.264 -23.451 -17.314 -15.843 -15.464 -14.467 -15.584 -14.098 -13.280 -13.892 -17.865 -15.280 -15.871 -16.171 -13.771 -12.229 -13.562 -13.473 -13.314 -13.363 -14.850 -16.244 -15.921 -15.989 -15.097 -16.990 -16.872 -16.796 -17.040 -14.942 -17.970 -17.331 -17.372 -15.829 -17.268 -17.241 -15.740 -17.040 -17.178 -16.005 -15.460 -18.501 -18.762 -18.882 -18.638 8.368 8.493 7.535 8.296 7.949 6.661 8.714 6.689 7.916 10.140 7.488 9.250 7.535 5.874 9.773 5.825 9.661 9.849 9.535 8.885 11.329 11.657 10.975 13.180 10.411 9.227 11.533 11.943 11.292 11.153 11.379 9.912 13.432 13.508 13.676 9.990 9.717 8.208 7.630 10.478 10.156 11.981 10.512 10.095 10.190 9.199 10.922 10.120 12.522 12.274 12.209 7.570 6.099 5.370 4.427 5.704 4.207 3.896 2.758 5.463 5.730 6.097 3.959 3.733 3.435 3.765 3.300 3.492 5.290 5.947 3.506 3.516 3.338 3.972 3.067 5.527 5.746 7.201 7.459 5.432 5.619 4.519 5.552 5.217 5.066 4.411 6.099 6.583 4.690 3.558 4.533 4.674 6.434 5.504 8.148 9.586 9.856 10.456 10.385 11.879 10.175 7.915 9.829 10.033 12.078 12.453 12.158 10.981 9.235 10.160 9.409 9.628 8.972 9.516 8.965 9.176 10.675 11.043 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 -19.219 -17.736 -17.214 -19.307 -18.449 -19.681 -17.945 -15.611 -14.468 -13.201 -12.428 -14.295 -16.069 -14.701 -13.931 -15.246 -13.585 -12.988 -11.772 -11.773 -10.751 -11.864 -11.636 -11.846 -10.206 -13.629 -10.877 -12.844 -11.113 -12.340 -12.803 -11.062 -11.822 -9.875 -10.184 -9.550 -12.916 -12.987 -12.543 -11.713 -14.459 -14.621 -14.837 -14.563 -14.995 -14.720 -14.936 -15.092 -13.727 -12.371 -14.787 -15.056 -14.881 -14.397 -15.161 -14.675 -15.902 -13.098 -12.726 4.797 8.060 5.883 6.276 5.912 3.931 3.638 5.813 5.168 5.257 4.321 5.966 6.575 4.144 6.955 6.042 5.462 6.376 6.525 5.469 4.889 7.925 8.984 10.382 8.863 7.114 6.443 8.062 8.031 8.829 10.768 11.043 10.324 9.824 8.145 8.532 5.213 4.187 2.824 2.152 4.143 3.230 1.859 3.758 1.017 2.915 1.545 0.714 5.696 4.480 5.138 3.770 1.451 4.815 -0.040 3.322 0.965 2.421 1.108 11.427 8.929 10.680 9.403 7.907 8.679 8.758 7.806 7.097 7.955 8.029 5.802 7.400 6.870 6.035 5.296 5.161 8.607 9.468 10.574 10.890 10.080 8.998 9.595 8.461 8.533 8.871 10.515 10.848 8.192 9.277 9.255 10.674 8.096 7.654 9.253 11.163 12.252 11.709 12.291 12.673 13.867 13.680 15.164 14.788 16.272 16.084 17.175 10.887 13.088 12.934 11.854 12.681 15.310 14.643 17.271 17.626 10.595 9.993 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 -11.296 -10.569 -13.731 -15.115 -16.162 -15.122 -13.762 -12.824 -13.770 -13.422 -15.351 -17.107 -15.841 -16.278 -16.140 -14.558 -14.674 -10.897 -9.520 -8.455 -7.499 -9.526 -8.101 -10.410 -11.508 -9.348 -9.930 -7.778 -8.091 -7.429 -9.787 -10.984 -11.083 -8.613 -7.605 -7.699 -6.699 -7.950 -7.511 -9.393 -6.619 -9.004 -7.399 -8.897 -9.073 -9.343 -10.248 -9.680 -9.904 -8.178 -8.565 -8.779 -8.836 -8.200 -7.575 -7.540 -6.766 -5.944 -7.012 1.149 0.176 0.883 0.610 0.631 -0.762 2.985 0.332 1.762 0.039 1.374 0.277 -0.011 1.640 -1.051 -0.712 -1.492 2.265 2.371 2.362 1.612 3.698 4.092 3.548 3.029 1.565 4.464 4.948 4.341 3.266 3.375 4.451 2.712 3.184 3.214 1.923 1.346 4.439 5.938 3.777 3.323 4.437 4.410 1.453 0.185 0.461 -0.110 1.922 -0.365 -0.401 1.313 1.599 3.105 3.884 0.977 -0.532 -0.820 0.000 -1.858 9.435 9.502 8.868 9.460 8.345 10.138 10.155 10.719 8.254 8.271 10.187 8.731 7.538 7.979 10.356 11.058 9.481 8.872 8.290 9.396 9.333 7.515 7.083 6.269 8.825 7.609 8.147 7.657 6.032 7.263 5.403 6.123 6.399 10.399 11.502 12.320 12.702 12.339 11.417 10.425 11.095 12.543 13.267 12.563 13.322 14.803 15.385 12.225 12.905 13.229 15.423 16.869 17.130 16.454 17.580 17.313 16.020 15.642 15.428 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 -7.841 -9.681 -6.666 -7.656 -7.056 -8.550 -9.590 -9.703 -8.419 -8.288 -10.898 -11.124 -12.396 -13.509 -13.807 -14.671 -13.237 -10.084 -9.910 -11.784 -10.701 -10.279 -11.229 -12.455 -12.423 -14.018 -15.107 -14.896 -12.574 -13.464 -7.483 -6.220 -5.573 -4.821 -7.615 -6.443 -5.520 -5.838 -5.200 -5.845 -7.037 -5.386 -6.852 -7.611 -7.441 -8.962 -8.793 -9.554 -6.437 -4.145 -4.914 -4.917 -7.154 -6.855 -9.547 -9.249 -10.596 -5.048 -5.581 1.751 1.128 1.430 1.151 -1.031 -0.901 3.509 4.960 5.476 6.655 5.047 6.499 6.591 6.543 7.606 8.468 7.807 2.851 5.527 4.678 4.443 6.836 7.122 5.752 7.522 5.714 8.315 9.283 7.147 8.621 4.604 5.029 6.245 6.970 3.658 5.283 4.205 6.476 7.650 8.961 9.037 7.436 7.388 8.561 6.174 8.521 6.130 7.305 5.881 7.668 8.247 6.505 9.495 5.267 9.430 5.190 7.272 9.988 11.299 14.945 17.203 17.210 18.642 18.140 17.214 18.119 18.458 19.136 19.405 19.416 19.845 20.691 19.704 19.008 19.469 17.851 18.646 17.569 18.919 20.290 20.429 18.970 21.372 21.235 19.577 20.355 18.935 17.499 17.317 19.433 20.114 19.427 20.052 19.224 21.139 20.100 18.159 17.479 17.948 18.178 15.967 15.594 15.583 15.234 15.218 14.871 14.863 17.662 17.708 15.434 15.682 15.864 15.240 15.209 14.597 14.581 18.117 18.588 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 -6.249 -7.194 -4.358 -3.804 -4.525 -2.567 -4.009 -2.051 -2.772 -4.094 -6.275 -3.602 -4.645 -5.480 -2.011 -4.565 -1.097 -2.374 -5.738 -6.301 -6.280 -7.311 -7.741 -8.079 -7.949 -8.517 -8.258 -8.827 -8.697 -9.002 -4.961 -5.721 -7.840 -8.415 -7.610 -8.618 -8.157 -9.165 -8.379 -5.111 -5.002 -3.773 -2.820 -4.860 -4.602 -3.705 -4.303 -5.892 -5.778 -4.364 -4.102 -3.027 -3.175 -3.834 -2.706 -2.594 -3.531 -3.083 -4.570 12.068 12.806 12.065 11.381 11.401 10.728 10.768 10.095 10.115 9.893 11.146 12.087 13.075 11.904 10.712 10.784 9.592 9.627 11.921 12.661 14.169 14.801 12.177 12.213 13.410 11.054 13.448 11.091 12.288 12.324 11.337 12.437 11.172 12.827 14.304 10.130 14.371 10.197 12.915 14.746 16.210 16.773 17.192 16.381 17.749 15.521 14.216 16.701 16.080 17.818 14.745 16.141 15.070 16.777 17.311 18.824 19.471 16.961 16.825 17.441 17.642 19.097 20.325 21.525 20.263 22.662 21.400 22.600 17.942 19.393 18.326 19.349 21.573 19.337 23.588 21.351 23.477 16.242 15.065 15.326 15.476 14.871 13.399 12.684 12.750 11.320 11.384 10.669 9.323 16.118 14.182 15.239 15.407 13.185 13.302 10.769 10.883 8.892 15.375 15.617 14.886 15.515 17.138 17.429 17.671 15.248 15.275 17.619 18.357 18.310 18.238 16.845 13.570 12.770 12.970 13.399 11.330 11.347 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 -4.933 -1.784 -2.782 -2.629 -5.032 -4.887 -5.881 -4.963 -1.451 -1.258 -2.144 -2.670 0.218 0.570 2.018 2.969 3.071 -0.713 -1.474 0.827 0.400 -0.090 0.454 2.197 2.193 2.561 3.941 3.075 3.953 2.259 -2.302 -3.141 -2.718 -3.535 -4.578 -4.853 -5.561 -1.859 -3.057 -4.690 -4.882 -6.573 -5.410 -5.398 -1.434 -0.898 -1.512 -0.984 -1.288 -0.482 -0.873 -0.390 0.716 1.863 0.673 -0.808 0.177 -2.343 -1.077 16.301 16.822 17.755 16.027 17.789 16.124 16.711 15.223 19.384 20.852 21.649 22.686 21.113 22.546 22.845 22.119 22.995 18.835 21.121 20.418 20.985 23.235 22.656 22.507 23.909 21.155 22.002 23.996 22.778 22.819 21.183 21.925 23.399 24.291 21.799 20.439 22.294 20.352 21.468 22.395 19.951 22.144 21.741 23.345 23.644 25.048 25.929 25.997 25.546 24.789 25.287 24.232 24.406 24.116 24.865 22.892 25.035 25.376 26.602 12.710 13.040 10.660 11.037 11.180 10.591 13.033 12.708 12.678 12.866 11.906 12.260 12.567 12.972 12.585 13.544 14.751 12.349 13.884 13.126 11.510 12.465 14.040 11.575 12.645 13.813 13.090 14.465 15.259 15.376 10.686 9.684 9.623 9.710 10.201 10.505 9.137 10.425 8.710 11.092 9.679 9.485 8.222 8.953 9.482 9.422 10.536 11.631 8.026 6.969 5.576 4.642 3.972 4.520 2.751 9.421 9.514 7.865 7.948 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 0.573 -0.690 -1.947 -0.384 -0.904 1.895 2.710 -0.207 1.520 -2.621 -3.262 -4.122 -4.586 -4.111 -5.283 -6.014 -7.248 -7.574 -7.426 -8.049 -3.035 -2.513 -4.492 -3.496 -4.918 -5.959 -6.266 -5.408 -7.816 -7.062 -7.677 -8.164 -8.296 -4.332 -5.157 -6.671 -7.383 -4.811 -3.349 -2.425 -2.918 -1.072 -1.564 -0.641 0.693 -3.945 -4.876 -5.014 -5.411 -2.757 -3.630 -0.360 -1.231 0.940 -7.138 -8.587 -8.923 -8.055 -8.795 24.961 23.733 25.395 26.225 23.405 23.761 24.250 25.085 24.996 26.584 27.431 26.557 25.502 28.447 27.742 28.724 28.006 27.950 29.000 26.843 26.511 27.944 29.192 28.927 26.911 27.380 29.626 28.956 27.573 29.849 28.956 26.038 26.798 26.984 26.174 26.323 25.338 26.696 26.453 27.496 25.192 27.277 24.973 26.016 25.801 27.835 25.135 27.751 26.178 28.469 24.387 28.081 24.000 26.379 27.535 27.732 27.372 27.340 29.222 7.130 7.043 5.504 5.359 4.531 5.454 4.007 2.330 2.236 10.278 11.322 12.252 11.862 10.541 9.854 8.937 8.514 7.250 6.488 6.748 9.403 11.885 11.224 9.795 9.271 10.607 9.478 8.076 9.185 6.872 5.522 7.332 5.781 13.473 14.422 14.142 14.179 15.821 16.117 15.972 16.546 16.255 16.827 16.683 16.963 13.768 14.351 15.877 16.552 15.641 16.658 16.143 17.157 17.689 13.879 13.615 12.162 11.313 13.856 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 -7.462 -6.398 -9.185 -9.531 -9.105 -7.421 -7.304 -5.723 -5.858 -10.175 -10.559 -10.995 -10.331 -10.863 -11.375 -9.714 -12.110 -12.617 -13.505 -13.703 -13.418 -14.622 -15.541 -14.607 -12.619 -11.788 -13.769 -12.778 -14.017 -14.890 -14.384 -15.153 -16.300 -16.373 -17.326 -13.812 -14.926 -16.540 -15.848 -17.406 -15.920 -18.045 -17.838 -16.820 -13.096 -12.533 -11.024 -10.263 -12.808 -12.556 -12.664 -11.958 -11.869 -12.495 -13.029 -13.837 -12.155 -11.571 -13.294 29.859 28.805 27.156 29.613 29.396 30.247 30.660 28.800 28.981 27.105 26.755 25.294 24.416 27.136 27.389 26.900 25.037 23.634 23.463 24.387 23.397 24.348 24.045 25.360 25.772 22.945 22.376 23.568 22.268 21.954 22.611 22.895 22.450 23.985 21.896 21.552 20.884 22.084 24.365 24.294 24.376 22.663 21.054 21.575 22.836 23.451 23.179 23.966 24.952 25.657 27.170 27.881 29.307 22.584 23.059 25.102 25.369 25.411 25.336 13.613 13.801 14.302 13.167 14.875 12.604 14.319 12.955 14.713 11.869 10.478 10.425 10.942 12.562 10.160 9.822 9.803 9.703 8.461 7.699 10.993 11.067 11.811 10.384 9.410 9.661 11.011 11.845 8.258 7.070 5.766 4.868 7.456 7.465 6.457 8.896 6.932 8.444 8.329 7.509 6.567 6.211 6.900 5.558 5.657 4.414 4.348 3.818 4.552 3.213 3.404 2.247 2.668 6.388 3.539 4.848 5.303 2.850 2.494 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 -13.706 -12.197 -10.969 -12.539 -11.457 -11.267 -12.820 -10.582 -9.121 -8.649 -7.582 -8.947 -7.455 -7.276 -7.726 -7.994 -8.808 -7.450 -11.208 -8.567 -9.391 -9.428 -7.013 -6.971 -7.889 -6.239 -7.820 -9.225 -9.014 -6.828 -7.654 -9.434 -9.039 -9.348 -9.769 -10.284 -9.591 -7.981 -9.150 -9.445 -10.935 -11.308 -9.086 -7.598 -9.373 -7.290 -8.817 -8.843 -9.683 -7.002 -7.361 -8.871 -9.013 -10.437 -7.545 -6.239 -7.870 -11.780 -13.253 27.457 27.451 27.467 27.798 29.871 29.381 29.664 22.079 21.768 21.363 21.749 20.608 20.329 19.167 19.701 18.882 17.880 19.066 21.464 22.618 20.867 19.727 20.071 21.209 18.328 18.878 20.669 17.740 17.252 19.835 18.438 20.583 20.135 18.644 18.202 20.284 20.700 20.296 17.866 16.401 16.195 15.390 15.806 16.027 14.300 15.570 18.247 15.947 16.283 15.456 17.075 13.837 13.867 14.137 16.357 15.340 14.687 16.913 16.764 3.422 4.336 2.102 1.342 1.899 3.514 2.887 4.905 4.896 3.500 3.060 5.874 6.064 7.043 8.360 9.338 9.145 10.510 5.334 5.243 6.824 5.477 5.112 6.460 6.744 7.097 8.492 8.247 9.895 10.656 11.260 2.808 1.442 1.284 0.232 3.193 0.704 1.303 2.324 2.229 1.932 1.100 3.601 3.900 3.599 5.332 3.163 1.460 4.365 3.202 3.801 4.435 2.677 3.682 6.026 5.419 5.561 2.624 2.410 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 -13.656 -14.494 -13.914 -13.500 -13.486 -11.444 -13.547 -14.987 -12.467 -13.618 -14.124 -14.098 -12.451 -13.614 -13.078 -13.441 -12.945 -13.620 -12.746 -13.423 -12.678 -11.914 -12.880 -12.417 -14.505 -11.705 -12.817 -14.445 -13.414 -11.762 -11.197 -11.969 -12.182 -9.755 -8.929 -7.513 -7.328 -6.498 -11.233 -11.198 -9.741 -9.333 -8.886 -9.388 -6.647 -5.587 -12.367 -13.098 -14.542 -15.087 -13.071 -11.359 -12.170 -12.594 -13.569 -13.591 -15.165 -16.577 -16.664 17.209 16.595 17.662 17.197 19.124 17.540 15.741 17.587 17.458 16.126 17.679 19.578 19.165 19.662 18.276 18.771 17.815 17.586 20.127 21.145 22.486 22.692 23.284 18.760 18.902 20.027 20.469 21.291 20.771 17.280 16.360 15.037 14.510 16.101 17.375 17.142 16.485 17.655 17.499 16.848 15.808 15.311 17.628 18.184 18.183 17.512 14.481 13.174 13.371 12.540 12.650 12.423 14.912 12.483 13.359 11.704 14.456 14.694 14.749 0.998 0.365 3.468 4.866 3.273 3.295 2.571 3.374 5.041 4.939 5.605 2.508 2.976 4.201 0.510 -0.855 -1.949 -2.935 -0.988 -0.065 -0.118 -1.049 0.782 1.048 -0.925 -0.714 -2.010 -0.384 0.948 -1.792 -2.835 -2.917 -3.994 -2.398 -2.581 -2.053 -1.048 -2.692 -0.996 -3.796 -1.359 -3.002 -3.631 -2.033 -3.504 -2.360 -1.799 -1.834 -2.305 -3.005 -0.393 0.177 -0.941 -2.486 0.252 -0.350 -1.930 -2.366 -3.898 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 -17.536 -16.964 -17.759 -14.707 -17.223 -16.077 -17.649 -15.772 -15.805 -15.317 -15.857 -14.860 -15.284 -14.886 -15.083 -16.803 -13.856 -14.501 -14.281 -15.903 -14.494 -14.295 -13.764 -13.473 -13.300 -12.473 -11.581 -13.872 -14.465 -12.010 -12.703 -10.777 -13.417 -13.142 -11.717 -10.772 -13.315 -14.754 -13.033 -14.877 -13.559 -13.858 -12.630 -15.425 -15.014 -13.899 -12.186 -12.813 -15.332 -13.896 -15.492 -11.564 -10.210 -9.613 -10.314 -10.442 -10.351 -12.345 -9.563 14.148 16.042 15.795 15.113 13.920 16.644 16.548 15.471 15.574 14.273 13.830 16.728 17.904 16.973 15.950 15.807 16.477 18.394 17.836 17.150 16.107 13.664 12.397 11.368 11.705 12.802 13.387 14.044 11.996 11.930 13.510 13.628 10.114 9.043 9.176 9.376 7.722 7.624 6.533 6.443 9.876 9.095 7.698 7.478 8.537 6.342 6.758 5.660 5.606 6.159 6.730 9.057 9.165 7.767 6.821 9.855 11.650 8.891 9.769 -4.497 -1.760 -0.147 -1.365 -1.982 -1.634 -2.424 -4.531 -6.025 -6.674 -7.670 -6.372 -5.697 -7.883 -4.023 -6.361 -6.069 -5.436 -8.118 -8.201 -8.396 -6.123 -6.716 -5.621 -4.468 -7.427 -6.487 -5.324 -7.430 -7.859 -8.212 -6.953 -5.985 -4.977 -4.430 -5.170 -5.741 -6.259 -4.816 -7.227 -6.926 -4.171 -6.576 -5.425 -6.773 -4.201 -4.185 -5.412 -6.718 -7.580 -8.067 -3.135 -2.518 -2.328 -2.021 -1.171 -1.398 -2.567 -3.135 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 -11.418 -9.684 -8.327 -7.678 -7.448 -7.377 -6.343 -5.595 -7.789 -8.280 -5.786 -6.525 -5.787 -7.331 -7.103 -5.814 -5.693 -6.988 -6.761 -8.023 -6.448 -7.395 -7.944 -7.899 -6.156 -5.933 -8.266 -7.851 -8.845 -5.511 -7.237 -6.374 -4.850 -3.558 -3.795 -3.178 -2.699 -1.363 -1.129 -0.370 0.098 0.859 1.092 2.301 -4.975 -3.074 -2.541 -3.206 -1.895 -0.550 0.278 1.627 2.123 -4.675 -4.930 -5.525 -5.170 -5.937 -5.257 9.588 9.541 7.629 6.289 5.940 6.803 6.418 7.483 8.406 5.530 5.503 6.615 8.281 4.669 4.223 4.844 5.089 2.695 2.127 2.325 0.632 4.003 4.498 2.284 2.426 2.640 3.376 1.952 1.785 0.494 0.133 0.213 5.086 5.679 7.040 7.356 5.829 6.441 7.797 5.661 8.374 6.238 7.595 8.165 4.870 5.014 4.858 6.466 8.398 4.615 9.420 5.637 9.020 7.845 9.181 8.990 9.686 9.874 10.239 -0.792 -0.468 -2.529 -2.385 -0.911 -0.057 -3.117 -2.544 -2.789 -2.859 -3.019 -4.165 -3.042 -0.618 0.790 1.342 2.527 0.721 2.125 2.969 2.027 -1.331 1.402 0.309 0.088 2.592 3.014 3.968 2.520 1.508 1.484 3.020 0.489 0.957 1.621 2.621 -0.298 0.066 -0.191 0.670 0.155 1.015 0.757 1.099 -0.459 1.642 -0.744 -0.994 -0.657 0.869 -0.043 1.480 1.499 1.079 1.700 3.095 4.028 0.778 -0.543 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 -6.267 -7.407 -5.896 -5.161 -4.018 -6.766 -6.300 -4.430 -4.893 -4.978 -6.537 -6.408 -7.009 -5.918 -5.862 -8.027 -9.147 -10.071 -9.949 -6.661 -7.503 -7.536 -8.448 -8.717 -10.865 -9.506 -10.496 -10.209 -10.851 -9.355 -5.046 -3.939 -3.062 -2.622 -3.129 -3.945 -3.139 -3.756 -1.921 -5.120 -4.339 -2.895 -2.213 -4.180 -4.861 -2.800 -1.941 -2.643 -2.023 -1.768 -0.915 -1.281 0.214 -3.165 -0.981 -2.738 -1.278 0.512 0.764 10.930 10.519 11.973 7.572 9.754 9.208 10.772 10.906 9.342 12.307 12.422 8.035 7.780 7.329 7.761 6.658 7.153 5.986 8.241 7.477 8.663 5.810 6.363 7.556 5.924 5.066 6.145 7.903 8.448 9.140 6.463 5.967 7.134 7.189 5.009 3.741 2.775 1.947 2.872 6.141 5.440 5.492 4.745 3.262 4.005 8.061 9.231 10.089 10.588 10.018 9.210 9.047 8.694 7.982 8.897 10.208 10.957 8.824 8.174 -1.461 -1.547 -2.153 0.273 1.752 0.586 1.254 -0.349 -1.021 -2.082 -2.744 3.249 4.592 5.565 6.701 4.372 3.454 3.104 4.170 2.483 4.960 3.917 5.321 2.549 3.834 3.107 2.123 5.163 3.614 4.239 5.115 5.992 6.449 7.582 5.115 4.848 3.970 3.320 3.968 4.193 6.843 4.177 5.622 5.787 4.341 5.564 5.925 6.980 7.900 4.623 3.642 2.494 4.044 4.657 6.286 4.186 4.833 4.968 3.421 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 5 N CA C O CB CG CD1 CD2 CE1 CE2 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 -3.931 -4.691 -4.717 -4.978 -6.120 -6.151 -5.210 -7.147 -5.269 -7.203 -6.265 -6.324 -4.401 -4.260 -6.565 -6.689 -4.439 -7.872 -4.546 -7.971 -5.426 -4.475 -4.519 -3.154 -2.968 -4.894 -5.544 -4.285 -5.277 -5.646 -4.017 -2.203 -0.863 -0.969 -2.081 0.049 0.579 0.221 1.424 0.063 -2.373 -0.484 -0.510 0.880 1.713 1.769 10.266 11.098 10.442 11.098 11.196 11.751 12.704 11.314 13.209 11.819 12.766 13.265 9.854 12.084 10.212 11.840 13.045 10.585 13.941 11.478 13.353 9.156 8.468 8.530 7.937 7.017 6.217 8.641 8.912 6.999 6.485 9.248 9.346 10.180 10.515 10.036 9.001 9.017 8.094 10.470 9.732 8.361 10.794 10.495 8.082 7.426 6.844 7.828 9.214 10.205 7.285 5.869 5.439 4.985 4.133 3.681 3.255 1.969 6.089 7.892 7.286 7.934 6.115 5.311 3.804 3.003 1.643 9.294 10.622 11.322 12.369 10.307 11.800 8.482 11.246 9.532 9.968 10.768 11.430 12.709 13.084 10.414 9.421 8.260 9.831 13.292 9.931 11.655 9.884 10.930 10.768 9.204 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -19.526 -18.286 -18.631 -18.865 -17.449 -16.186 -15.020 -16.187 -13.855 -15.024 -1.965 -1.197 0.256 1.068 -1.266 -0.447 -1.037 0.908 -0.272 1.672 -9.825 -9.516 -9.170 -10.046 -10.801 -10.644 -10.142 -11.000 -9.998 -10.856 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 N C C O C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 -13.858 -20.108 -20.064 -19.272 -17.749 -17.186 -18.028 -15.018 -17.087 -12.955 -15.026 -12.960 -18.648 -18.955 -17.891 -17.216 -20.331 -21.367 -20.288 -18.452 -19.000 -20.607 -22.323 -21.049 -21.458 -20.890 -19.269 -20.677 -17.753 -16.744 -17.197 -16.912 -15.437 -14.937 -14.901 -14.544 -18.321 -16.627 -15.609 -14.690 -14.570 -14.225 -17.927 -18.442 -17.352 -16.390 -19.599 -20.645 -21.680 -21.563 -22.693 -18.157 -18.804 -19.219 -20.062 -21.141 -20.153 -22.786 -23.360 1.083 -1.426 -2.122 -2.880 -1.661 -2.294 -0.877 -2.081 1.363 -0.726 2.716 1.672 0.590 1.977 2.478 1.700 1.902 1.412 0.931 -0.066 2.609 2.881 1.291 0.465 2.136 1.324 0.816 -0.030 3.768 4.353 5.761 6.723 4.407 2.990 2.564 2.236 4.364 3.736 4.922 4.940 2.580 1.326 5.876 7.211 8.002 7.447 6.911 6.029 5.534 5.786 4.825 5.076 7.763 6.403 7.838 6.605 5.177 4.616 4.501 -10.355 -10.497 -8.948 -10.246 -8.703 -11.002 -11.625 -9.867 -11.387 -9.611 -11.132 -10.243 -7.905 -7.502 -6.524 -5.877 -6.833 -7.850 -5.642 -7.220 -8.366 -6.487 -7.363 -8.260 -8.647 -4.835 -5.305 -5.944 -6.410 -5.479 -5.099 -5.787 -6.278 -6.564 -7.702 -5.574 -6.941 -4.602 -7.212 -5.708 -4.657 -5.747 -4.024 -3.599 -2.874 -2.378 -2.646 -3.349 -2.332 -1.148 -2.748 -3.506 -4.452 -1.776 -2.343 -4.116 -3.802 -3.701 -2.108 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 -17.511 -16.504 -16.677 -17.734 -16.793 -16.344 -16.895 -15.390 -16.271 -15.345 -18.305 -15.504 -17.854 -16.260 -17.609 -14.765 -16.489 -15.648 -15.749 -15.986 -15.062 -14.409 -14.311 -12.885 -15.300 -14.812 -16.542 -13.604 -14.341 -14.552 -12.850 -12.586 -12.213 -15.859 -15.984 -14.759 -17.223 -17.559 -18.842 -19.453 -17.785 -16.193 -17.942 -16.746 -18.338 -18.349 -19.287 -20.571 -20.509 -19.509 -18.807 -20.699 -21.400 -21.564 -21.555 -20.718 -20.199 -23.020 -23.458 9.295 10.152 10.046 9.688 11.577 11.729 12.671 11.071 12.555 11.594 9.702 9.865 11.770 12.281 13.306 10.272 13.168 10.354 10.272 11.659 12.412 9.706 8.240 7.738 7.401 10.637 9.606 10.267 9.777 8.153 6.669 7.968 8.222 6.756 8.053 6.800 11.990 13.318 13.198 12.147 14.240 14.775 11.357 13.684 13.709 15.105 14.278 14.252 13.143 12.985 15.125 15.204 14.076 12.383 11.290 10.094 9.328 10.885 10.222 -2.807 -2.110 -0.593 -0.108 -2.588 -4.016 -4.871 -4.749 -6.058 -6.038 -3.209 -2.396 -2.522 -1.967 -4.651 -4.380 -6.920 0.158 1.640 2.239 2.481 2.105 1.686 1.923 2.509 -0.253 1.915 1.653 3.180 0.638 1.771 2.935 1.230 1.847 3.034 3.223 2.479 3.066 3.893 3.950 1.865 1.183 2.272 3.672 1.106 2.180 4.485 5.258 6.322 6.996 4.370 5.753 4.590 6.481 7.510 7.033 7.830 7.672 6.493 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 -22.360 -21.174 -23.120 -23.620 -23.154 -20.590 -19.800 -18.334 -17.698 -19.926 -19.801 -20.427 -19.135 -20.129 -19.344 -21.022 -20.220 -20.888 -19.142 -20.986 -18.542 -20.483 -17.794 -16.362 -16.134 -15.151 -16.111 -14.662 -13.713 -14.500 -18.331 -15.713 -16.294 -16.779 -14.427 -12.916 -14.258 -13.294 -13.452 -15.022 -14.914 -17.026 -16.846 -16.816 -15.929 -18.063 -18.115 -17.957 -17.806 -15.938 -18.967 -18.418 -18.826 -17.137 -16.935 -18.596 -18.266 -17.776 -17.805 12.530 11.664 10.218 11.769 9.313 9.925 8.775 8.882 7.895 8.882 7.514 6.402 7.063 5.348 5.695 10.554 7.841 9.303 9.519 6.387 7.677 4.343 10.073 10.253 9.767 9.108 11.762 12.080 11.562 13.595 10.849 9.727 12.091 12.280 11.601 12.274 11.426 10.616 13.839 13.931 14.083 10.093 9.656 8.126 7.545 10.226 9.683 11.752 10.627 10.068 9.945 8.646 10.255 9.764 12.035 12.133 12.163 7.476 5.980 5.929 8.447 8.511 7.844 6.533 5.742 5.202 5.629 5.947 3.680 3.067 3.609 1.954 2.829 1.805 5.126 5.539 3.427 3.298 4.414 1.292 3.008 5.630 6.025 7.464 7.750 5.928 6.313 5.227 6.456 5.362 5.339 4.916 6.600 7.252 5.073 4.306 5.538 6.542 7.340 5.588 8.369 9.790 9.866 10.463 10.542 11.976 10.588 8.115 10.196 10.021 11.958 12.553 12.427 10.788 11.371 9.639 9.264 9.302 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 -16.534 -15.965 -19.040 -20.306 -20.424 -20.441 -20.502 -18.476 -17.905 -19.028 -19.030 -20.255 -21.171 -16.093 -14.867 -13.637 -12.829 -14.711 -16.577 -15.005 -14.163 -15.688 -14.174 -13.480 -12.288 -12.257 -11.211 -12.439 -12.220 -12.493 -10.773 -14.140 -11.382 -13.431 -11.706 -12.902 -11.699 -12.541 -13.433 -10.385 -10.753 -10.161 -13.392 -13.419 -12.910 -12.145 -14.888 -15.192 -15.489 -15.183 -15.777 -15.470 -15.768 -16.053 -14.224 -12.824 -15.519 -15.079 -15.496 5.406 4.437 5.576 5.960 5.098 5.663 3.888 7.972 5.640 6.086 4.509 7.002 5.797 6.000 5.508 5.626 4.719 6.409 6.771 4.489 7.298 6.688 5.878 6.741 6.921 5.851 5.319 8.314 9.378 10.771 9.302 7.462 6.879 8.418 8.443 9.197 11.446 10.710 11.142 10.301 8.780 8.773 5.527 4.481 3.146 2.452 4.355 5.325 4.842 6.704 5.736 7.599 7.114 7.996 5.967 4.791 4.574 3.347 3.778 8.667 9.144 8.492 9.262 10.521 11.603 10.382 8.790 10.316 7.540 8.330 9.542 8.636 7.591 6.898 7.803 7.881 5.672 7.235 6.584 5.946 5.304 4.900 8.474 9.360 10.454 10.776 9.974 8.893 9.478 8.380 8.384 8.775 10.389 10.756 8.074 9.193 10.556 9.098 8.246 7.434 9.096 11.023 12.094 11.544 12.187 12.508 13.625 14.905 13.383 15.943 14.422 15.701 16.725 10.743 12.938 11.659 12.846 15.092 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 -14.952 -16.005 -15.463 -15.445 -13.343 -12.901 -11.419 -10.692 -13.774 -15.235 -16.132 -15.419 -13.969 -13.079 -13.691 -13.437 -15.509 -15.641 -17.070 -16.317 -16.243 -14.517 -15.631 -10.971 -9.537 -8.610 -7.570 -9.457 -7.997 -10.227 -11.579 -9.280 -9.900 -7.503 -7.489 -7.971 -9.995 -9.942 -11.287 -8.972 -8.104 -8.121 -7.105 -8.703 -8.371 -9.811 -7.102 -9.764 -8.264 -9.267 -9.363 -9.099 -8.787 -10.065 -10.353 -8.633 -9.229 -8.995 -10.222 7.077 5.362 8.662 8.736 2.779 1.481 1.522 0.566 1.293 1.096 1.227 -0.298 3.351 0.687 2.164 0.427 1.849 1.845 1.680 0.248 -0.280 -0.591 -1.008 2.612 2.703 2.784 2.153 3.974 4.318 3.752 3.364 1.856 4.785 3.445 4.635 5.115 2.773 4.505 3.821 3.563 3.692 2.395 1.958 4.842 6.405 4.066 3.940 4.695 4.867 1.775 0.504 0.762 -0.148 2.144 0.087 -0.192 1.990 2.302 2.989 12.399 16.930 14.235 16.657 10.364 9.772 9.370 9.570 8.536 8.949 7.715 9.558 9.874 10.459 7.917 7.987 9.675 6.978 7.998 7.298 10.256 10.073 8.772 8.794 8.365 9.585 9.623 7.510 7.179 6.207 8.635 7.766 8.053 6.777 8.078 6.451 5.814 5.488 6.400 10.569 11.779 12.592 13.100 12.577 11.724 10.508 11.491 12.657 13.563 12.711 13.481 14.969 15.713 12.287 13.359 13.105 15.411 16.846 17.447 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 -10.834 -7.789 -6.520 -5.298 -4.192 -5.485 -9.485 -8.768 -7.932 -7.686 -6.380 -6.622 -10.579 -11.765 -11.565 -12.460 -11.836 -13.022 -13.133 -14.063 -15.348 -15.887 -16.095 -10.065 -12.659 -11.955 -10.922 -12.868 -13.931 -13.540 -12.169 -13.708 -15.314 -16.873 -15.680 -17.081 -10.399 -10.135 -8.976 -7.907 -9.698 -11.022 -9.879 -9.184 -8.098 -7.918 -8.876 -8.550 -9.897 -9.983 -11.060 -11.227 -12.304 -12.387 -10.054 -7.174 -7.820 -8.624 -9.089 3.839 3.240 2.453 3.383 2.869 4.591 2.704 1.403 4.026 3.674 1.669 2.014 2.626 3.249 4.762 5.541 2.590 3.149 2.408 3.232 3.162 3.818 2.437 1.939 3.032 1.523 2.791 4.203 3.010 1.419 2.350 3.825 4.373 3.765 1.933 2.385 5.177 6.636 7.058 7.402 4.526 7.192 6.841 7.041 7.448 8.969 9.716 6.980 7.576 8.893 6.803 9.437 7.348 8.665 6.764 6.960 7.290 5.903 9.490 16.828 16.866 16.525 16.541 16.531 16.548 14.804 17.383 16.139 17.849 17.255 15.544 18.651 19.310 19.449 19.178 20.692 21.482 22.816 23.636 23.432 22.441 24.218 19.121 18.753 20.574 21.230 21.665 20.917 22.661 23.296 24.331 21.838 22.284 24.976 24.063 19.872 20.038 19.135 19.604 20.087 19.770 21.066 17.843 16.899 16.938 17.004 15.505 15.146 14.678 15.268 14.337 14.929 14.464 17.498 17.166 14.772 15.499 14.584 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 -10.996 -11.291 -13.199 -13.347 -6.693 -6.442 -6.711 -7.458 -4.971 -4.786 -3.940 -5.471 -3.779 -5.308 -4.463 -5.941 -7.063 -4.358 -4.683 -3.411 -6.123 -3.126 -5.836 -4.339 -6.104 -6.311 -6.109 -6.847 -7.756 -7.943 -8.451 -7.604 -8.618 -7.772 -8.279 -8.442 -5.507 -5.633 -7.966 -8.431 -8.713 -7.213 -9.010 -7.511 -9.267 -5.117 -4.861 -4.170 -3.289 -3.935 -4.618 -3.521 -4.549 -5.783 -3.052 -4.413 -2.909 -4.403 -2.957 5.786 10.453 6.752 9.085 9.429 10.896 11.536 12.489 11.037 10.521 9.432 11.127 8.951 10.647 9.559 8.809 11.346 10.464 12.076 8.964 11.967 8.112 11.116 9.188 11.018 11.590 13.113 13.854 11.238 11.369 12.555 10.303 12.676 10.423 11.610 11.730 10.251 11.129 10.222 11.911 13.378 9.387 13.591 9.601 11.303 13.577 15.044 15.538 14.875 15.218 14.801 16.686 12.958 15.568 14.612 13.876 16.800 17.302 16.990 15.626 13.977 15.027 14.202 16.921 16.971 15.606 15.497 17.364 18.772 19.017 19.832 20.322 21.137 21.382 16.885 17.723 16.684 17.322 18.199 19.643 20.512 21.954 22.389 14.562 13.189 13.201 12.581 12.820 11.326 10.783 10.484 9.398 9.099 8.556 7.191 14.682 12.488 13.121 13.327 11.432 10.902 8.979 8.450 6.951 13.920 14.000 12.714 12.203 15.214 16.387 15.362 14.417 14.165 15.080 16.536 16.245 15.453 14.492 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 -4.579 -3.961 -2.578 -2.032 -4.913 -5.607 -5.630 -3.900 -4.357 -5.633 -5.067 -6.617 -5.401 -6.588 -2.007 -0.656 -0.732 -0.198 -0.127 0.264 0.782 2.079 2.885 -2.465 -0.015 -0.896 0.739 1.039 -0.598 0.973 0.042 1.863 2.604 3.703 2.296 3.219 -1.364 -1.467 -1.736 -0.997 -0.119 0.931 0.020 -1.751 -2.244 -0.069 1.736 0.606 0.513 -0.959 -2.784 -3.094 -3.714 -4.629 -4.092 -3.381 -4.367 -4.958 -4.204 16.697 17.255 17.814 17.548 18.373 18.782 17.582 16.510 19.204 18.008 19.593 19.090 17.877 17.089 18.583 19.162 20.376 21.426 19.575 18.324 18.729 19.530 19.188 18.779 18.410 20.114 20.208 17.793 17.685 17.841 19.336 20.589 19.232 19.827 19.292 18.207 20.226 21.334 22.704 23.649 21.321 21.405 20.028 19.368 21.110 22.154 21.644 20.218 19.280 19.673 22.819 24.125 25.097 24.754 23.802 23.029 22.721 24.038 24.972 12.231 11.005 11.335 12.390 10.592 11.852 12.764 10.229 10.180 9.876 12.321 11.632 13.779 12.717 10.447 10.706 11.646 11.347 9.333 8.545 7.164 7.315 6.110 9.610 11.125 8.798 9.455 9.079 8.432 6.578 6.666 7.338 8.208 6.047 5.258 6.183 12.791 13.792 13.144 13.353 14.504 13.552 15.308 13.014 14.504 15.169 14.018 16.196 14.705 15.592 12.366 11.715 12.722 13.447 10.601 9.486 8.347 7.945 7.423 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 -3.440 -4.214 -3.364 -2.200 -4.895 -4.494 -2.565 -2.995 -3.843 -5.146 -5.916 -3.428 -2.863 -4.795 -3.641 -3.221 -3.771 -4.661 -4.184 -2.545 -1.765 -0.537 0.235 1.280 2.190 1.417 -2.490 -4.318 -1.912 -2.862 -2.400 -1.447 0.054 -0.838 -0.041 2.087 2.991 0.721 2.217 -5.947 -6.872 -8.114 -8.571 -7.267 -6.564 -5.264 -7.214 -4.614 -6.564 -5.264 -4.622 -6.305 -6.367 -6.988 -8.333 -4.762 -8.217 -3.611 -7.066 24.701 26.175 22.050 24.543 23.201 24.721 23.624 22.103 22.276 22.060 24.200 23.779 25.416 26.380 26.891 26.310 27.315 28.313 29.106 28.022 27.050 27.757 26.690 27.005 27.802 26.519 26.559 26.826 28.362 28.869 26.711 26.203 28.191 28.517 25.752 28.171 28.044 25.905 26.761 28.282 29.228 29.488 28.598 28.519 29.163 28.771 30.153 29.369 30.751 30.359 30.949 27.635 30.153 27.477 28.596 28.007 30.455 29.067 31.515 6.402 7.931 12.212 11.292 11.002 10.201 9.103 9.883 7.513 8.695 8.072 6.016 6.006 8.719 7.532 12.767 13.716 12.970 12.183 14.293 15.180 15.758 16.458 17.171 16.681 18.374 12.175 14.498 13.486 14.883 15.986 14.591 14.963 16.462 16.384 15.757 17.229 18.747 18.923 13.217 12.524 13.396 14.086 11.225 10.051 9.710 9.305 8.624 8.218 7.878 6.808 13.859 12.303 11.284 11.089 10.285 9.567 8.362 7.643 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 -4.705 -8.624 -9.813 -11.105 -11.805 -9.705 -8.897 -8.153 -9.771 -10.689 -9.196 -9.555 -8.190 -8.399 -7.089 -11.431 -12.684 -12.349 -12.350 -10.857 -13.298 -13.227 -12.069 -11.742 -13.030 -13.874 -11.043 -9.735 -8.984 -9.508 -12.081 -11.079 -11.689 -10.828 -13.181 -14.406 -14.377 -15.385 -14.363 -15.528 -14.459 -12.486 -15.284 -13.428 -15.140 -16.211 -16.055 -14.933 -15.044 -13.467 -13.226 -13.110 -11.749 -10.811 -13.234 -14.666 -14.767 -16.227 -16.198 31.901 30.702 31.048 30.668 31.519 32.562 33.036 31.852 30.575 33.009 32.809 33.452 33.785 31.724 31.977 29.398 28.968 28.092 28.554 28.731 28.406 29.840 26.831 25.920 25.476 24.826 24.717 25.168 25.874 24.798 26.483 26.408 24.280 23.983 25.822 25.426 23.920 23.243 26.250 25.857 27.740 26.344 25.680 26.061 25.592 26.689 25.011 27.856 28.250 28.166 23.399 21.941 21.407 22.158 21.840 22.162 22.055 22.234 22.371 6.900 13.346 14.152 13.414 12.897 14.305 13.131 12.559 15.119 14.289 15.224 12.381 13.453 11.513 12.686 13.371 12.678 11.467 10.341 13.801 13.367 12.345 11.689 10.549 9.845 10.432 11.184 11.837 11.187 12.978 12.605 9.853 11.932 10.422 8.592 7.836 7.542 7.615 6.540 5.616 6.890 8.147 8.402 6.032 4.643 5.514 6.034 7.854 6.138 6.923 7.205 6.894 7.347 7.541 5.372 4.934 3.409 2.977 1.487 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 -12.432 -13.908 -12.555 -12.980 -15.349 -14.920 -14.162 -14.415 -16.807 -16.641 -17.104 -15.425 -16.053 -11.639 -10.346 -9.298 -8.140 -10.647 -11.527 -11.825 -12.555 -12.836 -11.879 -14.074 -12.410 -10.008 -11.160 -9.720 -11.009 -12.453 -12.446 -10.907 -12.823 -10.930 -12.095 -14.807 -14.289 -9.701 -8.743 -8.743 -8.916 -10.639 -9.044 -7.751 -8.563 -8.565 -9.944 -10.056 -8.253 -6.798 -8.454 -6.537 -8.437 -7.800 -8.911 -6.136 -6.619 -8.424 -9.413 23.971 21.390 22.543 20.840 21.462 23.166 22.826 21.086 21.368 23.126 22.048 21.796 23.369 20.113 19.516 19.647 19.920 18.036 17.884 16.398 16.329 15.168 14.415 14.757 19.537 19.986 17.622 17.504 18.284 18.418 16.018 15.835 17.153 14.729 13.526 15.331 13.867 19.444 19.542 18.219 18.189 19.220 20.345 19.736 17.125 15.792 15.540 15.020 14.775 14.952 13.340 14.098 17.182 15.757 14.951 14.644 15.990 13.334 12.972 7.150 7.366 4.916 5.056 5.391 5.238 2.955 3.091 3.263 3.420 1.094 1.089 1.234 7.519 7.962 6.857 7.114 8.220 9.463 9.687 10.986 11.512 11.984 11.564 7.359 8.865 7.365 8.373 10.323 9.318 8.887 9.750 11.445 11.943 12.387 11.200 11.967 5.632 4.493 3.728 2.524 5.461 3.835 4.871 4.424 3.746 3.125 2.030 4.859 5.308 4.350 6.550 5.395 2.988 5.698 4.512 5.544 3.270 4.684 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 -7.672 -5.480 -6.866 -7.080 -10.987 -12.364 -12.549 -13.165 -13.315 -13.110 -14.762 -10.861 -12.528 -13.118 -13.488 -13.641 -12.057 -14.851 -15.038 -15.416 -12.014 -12.145 -11.518 -12.050 -11.362 -12.151 -11.358 -10.178 -11.947 -11.522 -13.177 -10.412 -11.192 -13.099 -12.324 -10.387 -9.707 -10.524 -10.631 -8.346 -7.537 -6.177 -6.105 -5.088 -9.983 -9.565 -7.810 -8.492 -8.075 -7.389 -5.147 -4.212 -11.087 -11.885 -13.276 -13.888 -12.005 -10.362 -10.976 12.704 14.097 13.086 14.505 15.910 15.702 16.505 16.044 16.182 17.676 15.942 16.328 14.655 15.626 17.918 18.253 17.910 14.950 16.672 16.034 17.698 18.537 17.824 17.845 19.817 20.699 21.981 22.026 22.901 18.039 18.771 19.556 20.359 20.962 20.158 17.201 16.486 15.265 14.966 16.057 15.367 14.936 14.190 15.381 17.207 17.154 16.927 15.370 14.498 16.053 15.985 15.113 14.551 13.336 13.732 13.016 12.534 12.130 14.808 4.736 6.771 6.365 7.389 3.820 3.279 1.986 1.043 4.385 4.656 3.946 4.697 3.088 5.290 5.638 3.913 4.609 3.530 3.201 4.801 1.938 0.708 -0.491 -1.585 1.010 1.982 2.286 1.971 2.824 2.709 0.520 1.454 0.092 1.536 2.900 -0.287 -1.409 -1.841 -3.015 -0.851 -1.953 -1.401 -0.445 -1.966 0.606 -2.243 -0.501 -0.031 -2.304 -2.773 -2.736 -1.620 -0.898 -1.249 -1.759 -2.529 0.055 0.726 0.041 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 -11.369 -12.550 -12.545 -13.779 -15.139 -15.188 -16.085 -15.377 -16.641 -13.266 -15.883 -14.456 -15.710 -14.244 -14.253 -13.794 -14.335 -13.269 -12.021 -13.823 -13.538 -15.238 -13.133 -11.364 -13.791 -14.844 -13.224 -12.799 -12.298 -12.116 -11.906 -10.953 -11.173 -12.377 -12.980 -10.340 -10.451 -10.662 -12.198 -12.034 -10.580 -9.656 -12.404 -13.854 -12.267 -14.154 -12.370 -12.704 -11.744 -14.522 -14.003 -13.066 -11.316 -12.320 -14.824 -13.236 -14.619 -10.378 -8.989 12.753 13.118 11.619 14.860 15.302 15.468 14.967 16.652 16.490 15.413 14.592 16.996 17.372 16.177 16.387 15.127 14.775 17.532 17.220 18.823 16.581 16.676 17.665 17.828 18.761 18.962 19.659 14.452 13.217 12.096 12.343 13.612 14.523 14.759 12.911 14.086 12.726 15.316 10.866 9.719 9.640 9.631 8.474 8.596 7.222 7.506 10.697 9.824 8.394 8.484 9.566 7.198 7.243 6.342 6.780 7.018 7.952 9.580 9.498 -1.989 0.781 -0.141 -1.329 -1.779 -3.307 -3.959 -1.085 0.210 -0.703 -1.464 -0.641 -1.816 -3.878 -5.363 -6.103 -7.135 -5.610 -5.008 -5.008 -3.332 -5.694 -6.671 -5.355 -3.930 -5.331 -5.338 -5.590 -6.265 -5.244 -4.075 -6.876 -7.946 -4.760 -7.043 -6.128 -7.241 -7.771 -5.679 -4.732 -4.251 -5.041 -5.548 -6.033 -4.677 -7.066 -6.629 -3.893 -6.399 -5.192 -6.483 -3.951 -4.165 -5.301 -6.635 -7.362 -7.933 -2.958 -2.413 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 -8.473 -9.240 -9.105 -9.189 -11.143 -8.335 -10.000 -8.241 -7.178 -6.605 -6.529 -6.493 -5.205 -4.386 -6.583 -7.196 -4.780 -5.265 -3.488 -6.503 -6.429 -5.157 -5.164 -6.397 -6.320 -7.619 -6.113 -6.535 -7.299 -7.291 -5.531 -5.490 -7.802 -7.532 -8.440 -7.048 -5.766 -5.378 -4.065 -2.776 -2.886 -2.403 -1.758 -0.385 0.047 0.454 1.318 1.725 2.158 3.411 -4.090 -2.485 -1.744 -2.042 -0.601 0.120 1.652 2.373 3.334 8.060 7.116 9.938 11.744 9.587 10.168 9.517 9.595 7.889 6.513 5.861 6.533 6.708 7.348 8.668 5.907 5.751 7.315 7.029 4.554 3.833 4.224 4.377 2.342 1.488 1.625 0.022 4.045 4.049 2.089 2.145 1.822 2.666 1.074 1.228 -0.396 -0.532 -0.043 4.360 4.713 6.058 6.210 4.801 5.080 6.400 4.017 6.658 4.274 5.595 5.849 4.211 3.942 3.869 5.598 7.220 2.998 7.676 3.454 6.583 -2.503 -2.493 -0.953 -0.877 -2.345 -2.948 -0.518 -0.403 -2.597 -2.695 -1.310 -0.296 -3.270 -2.301 -2.607 -3.364 -3.517 -4.164 -2.413 -1.268 0.039 0.797 2.004 -0.327 0.944 1.741 0.558 -2.102 0.630 -0.877 -0.941 1.551 1.959 2.667 1.163 0.215 1.418 -0.231 0.096 0.764 1.486 2.594 -0.366 0.199 0.369 0.553 0.894 1.078 1.249 1.767 -0.874 1.448 -0.911 -1.024 0.096 0.421 1.026 1.351 2.381 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 -3.501 -3.618 -4.559 -4.282 -4.189 -3.135 -3.709 -3.858 -4.036 -3.873 -2.645 -5.064 -4.461 -2.262 -2.860 -3.914 -4.404 -5.660 -6.604 -5.896 -5.919 -7.749 -8.569 -9.633 -9.249 -5.859 -6.981 -7.344 -8.383 -7.915 -9.188 -10.036 -10.427 -9.538 -10.126 -8.561 -5.251 -4.507 -3.410 -3.162 -3.892 -5.001 -4.403 -3.226 -5.136 -5.244 -5.183 -3.374 -3.195 -5.518 -5.700 -2.745 -1.642 -2.174 -1.534 -1.069 0.082 0.041 1.114 7.036 8.372 8.297 8.868 9.309 9.558 10.495 10.115 11.714 6.894 8.721 8.857 10.248 10.010 8.620 12.021 12.323 7.592 7.485 6.845 7.359 6.600 7.365 6.439 8.565 7.129 8.457 5.704 6.335 7.710 5.484 6.882 6.298 8.303 8.842 9.398 5.734 5.046 5.966 6.020 3.805 2.803 1.550 1.569 0.588 5.360 4.752 4.095 3.346 2.518 3.264 6.676 7.592 8.715 9.097 8.170 9.130 10.288 8.693 0.869 1.530 2.733 3.770 0.464 -0.616 -1.680 -2.824 -1.349 -0.027 1.839 0.019 0.921 -0.168 -1.075 -0.426 -2.023 2.613 3.770 4.964 6.066 3.277 2.235 1.643 2.900 1.770 4.036 2.831 4.108 1.447 1.406 0.744 2.361 3.907 2.335 2.928 4.735 5.834 6.381 7.570 5.180 4.834 4.176 3.844 4.017 3.829 6.621 4.277 5.864 5.738 4.152 5.505 5.937 6.840 7.801 4.636 4.953 4.587 5.622 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 6 N CA C O ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 -2.967 -0.877 -0.704 -1.845 1.146 1.856 -3.324 -3.872 -4.083 -3.859 -5.208 -5.022 -3.897 -5.993 -3.750 -5.843 -4.722 -4.576 -3.818 -3.202 -5.867 -5.646 -3.144 -6.860 -2.885 -6.593 -4.284 -4.503 -4.718 -3.418 -3.338 -5.791 -6.383 -4.672 -5.068 -6.615 -5.370 -2.398 -1.108 -0.421 0.762 -0.250 -0.663 -1.612 0.023 -1.089 -2.478 -1.286 -0.382 0.789 0.793 -0.231 6.597 7.033 7.363 8.704 7.758 9.298 9.260 10.370 9.915 10.669 10.759 11.225 11.982 10.907 12.409 11.335 12.085 12.505 8.949 11.214 9.903 11.549 12.232 10.331 12.990 11.085 13.419 8.694 8.197 7.604 7.278 7.114 6.683 8.103 8.997 7.481 6.238 7.467 6.902 7.910 7.745 6.641 5.318 4.682 4.869 8.830 7.746 5.976 7.447 6.585 5.375 4.025 4.553 6.453 4.017 4.109 5.916 5.829 6.531 7.372 8.816 9.746 6.740 5.303 4.926 4.346 3.600 3.020 2.648 1.341 5.744 7.349 6.752 7.322 5.658 4.630 3.313 2.285 1.353 9.015 10.407 10.966 12.136 10.294 11.951 8.252 11.041 9.699 9.824 10.147 10.652 11.577 11.826 9.409 8.752 9.171 7.737 12.018 9.208 11.176 8.706 9.698 7.402 7.309 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -21.128 -20.130 -19.593 -19.289 -3.613 -3.201 -1.805 -1.499 -6.776 -5.750 -6.076 -7.213 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 -19.014 -18.071 -18.183 -17.088 -17.313 -16.217 -16.329 -21.508 -20.667 -21.904 -20.571 -19.442 -18.472 -18.942 -17.002 -17.400 -15.459 -15.658 -19.481 -18.977 -17.863 -17.737 -20.187 -21.265 -20.762 -19.737 -18.623 -19.875 -21.990 -21.757 -20.809 -20.037 -21.665 -20.989 -17.061 -15.950 -15.609 -14.664 -14.772 -13.642 -13.884 -12.407 -17.191 -16.226 -15.094 -14.416 -12.212 -11.675 -16.388 -16.143 -15.056 -14.652 -17.479 -18.560 -18.231 -17.788 -18.426 -17.145 -15.858 -4.240 -4.067 -4.900 -3.071 -4.738 -2.909 -3.743 -4.550 -3.655 -2.923 -3.218 -5.232 -4.107 -5.669 -2.428 -5.382 -2.140 -3.618 -0.957 0.417 0.754 0.137 1.331 1.022 1.116 -1.220 0.512 2.355 1.822 0.095 0.933 0.598 0.526 2.073 1.735 2.137 3.608 3.939 1.241 1.412 1.723 1.222 2.215 1.969 0.209 1.515 0.973 1.329 4.489 5.950 6.416 5.684 6.622 6.111 6.555 7.665 5.725 4.186 6.165 -5.843 -4.678 -3.559 -4.714 -2.476 -3.630 -2.511 -6.534 -7.709 -6.803 -4.765 -5.815 -6.767 -3.533 -5.577 -1.612 -3.657 -1.675 -5.086 -5.317 -4.323 -3.282 -5.099 -6.141 -3.689 -4.189 -6.324 -5.204 -6.155 -5.887 -7.116 -3.078 -3.752 -3.244 -4.641 -3.728 -3.962 -4.652 -4.113 -3.096 -1.946 -3.474 -5.486 -2.699 -4.122 -5.094 -4.401 -2.831 -3.392 -3.570 -2.599 -1.715 -3.244 -4.204 -5.631 -5.848 -6.620 -2.848 -4.588 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 -17.757 -17.380 -18.599 -19.518 -18.779 -18.218 -14.579 -13.508 -14.077 -15.255 -12.944 -14.023 -13.872 -15.255 -14.982 -15.860 -14.922 -12.715 -12.415 -12.254 -13.097 -15.690 -15.140 -13.240 -13.712 -13.945 -13.043 -12.589 -12.759 -12.047 -12.156 -12.304 -14.610 -11.635 -12.630 -13.810 -11.005 -12.505 -12.129 -12.405 -12.557 -11.083 -15.156 -15.482 -16.952 -17.729 -15.219 -14.564 -15.856 -14.838 -14.501 -16.142 -17.347 -18.782 -19.261 -18.570 -16.708 -18.868 -19.391 6.390 7.691 5.031 6.516 4.828 5.999 7.624 8.132 8.374 8.624 9.443 10.344 10.994 10.718 11.719 11.588 8.185 7.401 9.980 9.193 10.932 10.386 12.338 8.276 8.472 9.951 10.676 7.931 6.423 5.696 5.996 8.057 7.909 8.140 8.404 6.177 5.979 5.967 4.629 4.964 6.618 6.108 10.396 11.825 11.971 11.042 12.526 14.183 9.782 12.230 11.955 12.600 13.153 13.407 12.393 12.115 13.896 14.402 13.330 -2.228 -3.354 -4.162 -3.915 -6.444 -7.537 -2.759 -1.838 -0.440 -0.270 -2.437 -2.992 -4.208 -2.518 -4.423 -3.424 -3.481 -1.776 -1.667 -3.225 -4.804 -1.588 -5.296 0.563 1.963 2.248 2.623 2.843 3.007 1.865 4.344 0.393 2.130 2.380 3.813 2.988 1.852 0.925 2.011 4.538 5.131 4.306 2.067 2.320 2.722 2.616 0.986 1.291 1.765 3.084 0.416 0.431 3.121 3.463 4.515 5.477 3.132 3.877 2.576 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 -20.440 -20.976 -20.215 -20.025 -22.441 -23.161 -20.979 -20.916 -22.507 -22.859 -22.699 -19.788 -19.045 -17.769 -17.359 -18.703 -18.009 -18.545 -16.820 -17.688 -16.619 -19.961 -19.674 -19.611 -18.051 -19.395 -16.145 -17.844 -17.137 -15.877 -16.135 -15.374 -15.445 -14.161 -13.020 -13.788 -17.488 -15.117 -15.264 -16.229 -14.330 -13.280 -12.120 -12.853 -13.943 -12.750 -14.408 -17.194 -17.481 -17.738 -17.114 -18.738 -19.228 -18.408 -17.795 -16.658 -19.517 -20.223 -18.562 11.850 10.863 9.534 8.857 10.661 11.862 12.099 11.267 10.419 9.851 12.581 9.155 7.865 7.877 6.862 7.773 6.466 5.247 6.173 4.286 4.795 9.720 7.035 7.830 8.590 5.111 6.900 3.230 9.016 9.098 8.691 7.939 10.567 10.782 9.956 12.265 9.816 8.470 10.833 11.193 10.472 8.908 10.118 10.258 12.657 12.380 12.805 9.179 8.810 7.304 6.603 9.612 9.223 11.107 9.781 9.092 9.409 9.614 9.637 4.343 5.337 5.258 6.253 4.949 5.198 3.563 6.334 3.902 5.531 4.760 4.083 3.923 4.771 5.302 2.433 2.154 2.540 1.533 2.152 1.533 3.301 4.206 1.850 2.163 3.010 1.108 2.321 4.889 5.692 7.147 7.725 5.617 6.429 5.832 6.402 4.443 5.257 4.587 6.016 7.451 5.860 6.407 4.810 5.408 6.677 7.103 7.743 9.163 9.256 10.030 9.536 10.937 9.518 7.258 9.799 8.816 11.090 11.679 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 -19.246 -19.301 -17.660 -18.029 -18.651 -18.961 -17.712 -17.399 -20.060 -20.460 -21.561 -21.849 -22.102 -19.131 -19.326 -20.921 -19.693 -19.596 -20.825 -17.010 -15.789 -14.744 -14.181 -15.246 -17.298 -16.056 -15.967 -14.320 -15.067 -14.473 -13.453 -13.851 -13.014 -13.382 -12.729 -12.844 -11.249 -14.935 -12.493 -14.381 -12.794 -13.226 -13.845 -12.135 -12.634 -11.127 -10.913 -10.662 -15.114 -15.542 -15.210 -14.635 -17.058 -17.367 -16.812 -18.219 -17.107 -18.513 -17.958 8.148 11.670 11.302 11.403 6.810 5.349 4.534 3.546 5.148 3.666 3.445 2.294 4.423 7.404 5.067 5.744 5.454 3.073 3.361 4.939 4.193 4.153 3.114 4.960 5.729 3.194 4.924 4.509 5.989 5.273 5.293 4.354 3.667 6.744 7.604 9.082 7.222 6.100 5.000 7.107 6.797 7.433 9.430 9.657 9.203 6.524 6.763 8.108 4.307 3.394 1.942 1.215 3.575 4.741 4.794 5.763 5.868 6.838 6.890 11.030 9.293 8.764 10.485 8.464 8.487 8.132 8.769 7.437 7.384 6.336 6.050 5.841 7.852 9.456 7.701 6.469 7.125 8.353 7.105 6.677 7.798 8.087 5.468 6.606 6.380 4.665 5.142 5.745 8.422 9.518 10.660 11.217 9.999 8.914 9.291 8.786 8.166 9.125 10.196 10.902 7.971 9.082 8.714 10.344 7.970 9.704 8.592 11.013 12.121 11.763 12.551 12.242 13.152 14.437 12.716 15.284 13.563 14.847 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 -18.250 -15.774 -15.063 -17.476 -17.495 -16.155 -18.648 -16.679 -19.170 -19.176 -15.567 -15.274 -13.770 -13.210 -16.018 -17.526 -18.265 -17.912 -16.026 -15.645 -15.769 -15.724 -17.796 -19.170 -18.516 -17.632 -17.232 -18.920 -17.856 -13.122 -11.657 -10.858 -10.223 -11.374 -9.865 -11.989 -13.603 -11.426 -11.824 -9.689 -9.372 -9.472 -13.051 -11.823 -11.527 -10.875 -10.102 -10.858 -10.460 -9.941 -8.637 -11.389 -9.136 -10.869 -9.677 -11.942 -12.727 -11.859 -12.146 7.948 4.864 3.673 3.763 2.676 4.006 5.723 5.908 7.627 7.883 1.524 0.126 -0.067 -1.092 -0.055 -0.065 -0.004 -1.348 2.133 -0.566 0.758 -0.988 0.794 0.574 -1.006 0.461 -2.141 -1.628 -1.180 0.914 0.804 1.038 0.140 1.890 2.099 1.468 1.726 -0.155 2.808 2.658 1.141 2.649 1.667 0.411 2.025 2.245 2.559 2.103 1.165 4.074 4.538 2.947 2.098 4.522 4.414 2.761 2.377 2.523 1.935 15.683 10.550 13.046 11.264 12.652 14.773 11.725 16.275 13.227 15.931 10.576 10.149 9.930 10.268 8.831 9.083 7.744 9.822 9.965 10.870 8.177 8.376 9.681 7.858 7.425 7.003 9.546 9.554 10.887 9.354 9.089 10.374 10.895 8.040 7.853 6.704 9.091 8.678 8.363 6.946 7.787 8.696 6.716 6.549 5.902 10.870 12.110 13.360 14.026 12.103 10.934 10.417 12.070 11.802 13.094 13.683 14.890 16.147 17.173 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 -12.238 -13.593 -13.045 -10.798 -9.917 -10.498 -11.130 -8.568 -7.508 -6.102 -5.156 -5.990 -10.580 -9.803 -8.288 -8.642 -7.700 -7.561 -10.294 -10.834 -10.270 -10.974 -10.387 -11.078 -10.647 -11.282 -10.579 -10.193 -10.266 -9.791 -11.908 -9.315 -10.667 -12.149 -10.802 -9.570 -11.013 -12.227 -10.434 -9.657 -10.563 -9.728 -9.005 -8.389 -8.438 -7.596 -8.456 -8.932 -7.360 -9.409 -9.512 -10.036 -11.100 -10.458 -11.937 -12.876 -12.369 -14.235 -13.728 3.511 3.018 1.353 3.295 3.466 4.521 5.470 3.922 3.819 4.030 3.975 4.243 3.754 2.528 3.293 4.948 4.570 2.840 4.346 5.315 6.723 7.707 4.770 3.427 2.861 1.514 0.477 0.357 -0.442 3.565 5.331 4.635 5.464 3.567 2.733 2.776 3.483 1.406 1.059 -0.439 -0.352 -1.237 6.827 8.172 8.538 9.265 6.019 8.914 8.155 8.035 8.344 9.783 9.993 7.248 7.555 7.192 8.204 7.474 8.483 13.132 14.974 14.794 16.076 17.263 18.208 17.785 16.708 17.811 17.228 17.996 16.030 15.246 17.772 15.875 16.378 18.563 18.264 19.484 20.484 20.246 20.373 21.842 22.088 23.443 23.510 23.879 25.119 23.006 19.788 20.436 21.844 22.620 22.081 21.307 23.488 24.245 23.275 25.788 25.401 22.056 23.288 19.916 19.684 18.194 17.701 19.830 20.252 20.011 17.475 16.012 15.773 15.222 15.448 15.683 14.708 16.854 14.898 17.041 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 -14.660 -10.066 -8.539 -10.289 -10.216 -12.551 -11.660 -14.955 -14.057 -15.708 -9.277 -9.728 -9.629 -10.333 -8.809 -7.356 -6.542 -6.825 -5.196 -5.479 -4.664 -8.415 -10.743 -9.039 -8.981 -6.954 -7.454 -4.569 -5.069 -3.625 -8.775 -8.624 -8.542 -9.459 -9.868 -9.685 -10.302 -8.887 -10.120 -8.706 -9.322 -9.144 -8.233 -7.747 -10.002 -10.734 -10.919 -8.411 -10.593 -8.089 -9.939 -7.445 -7.288 -5.845 -4.951 -7.628 -6.836 -9.112 -6.724 8.118 7.445 8.238 7.157 6.306 6.693 8.492 7.194 8.981 8.336 10.781 12.188 12.545 13.409 13.078 12.822 12.144 13.262 11.907 13.026 12.348 10.608 12.294 14.115 12.868 11.804 13.783 11.384 13.366 12.166 11.866 12.126 13.626 14.200 11.512 11.488 12.458 10.501 12.436 10.480 11.447 11.425 11.165 11.623 10.504 12.106 13.220 9.755 13.184 9.717 11.061 14.251 15.703 16.003 15.226 16.437 15.920 16.255 13.763 16.065 17.894 15.556 14.386 15.919 13.806 17.610 14.144 17.941 16.210 16.162 15.941 14.453 13.968 16.794 16.465 17.382 15.251 17.081 14.948 15.864 16.579 16.275 16.598 17.839 18.321 14.548 17.787 14.009 15.631 13.725 12.256 11.933 11.374 11.617 10.120 9.320 9.533 7.932 8.147 7.345 5.977 14.143 11.883 11.982 11.865 9.772 10.152 7.313 7.695 5.580 12.264 11.964 11.533 11.804 13.264 14.323 13.588 12.704 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 -7.974 -7.419 -7.113 -9.242 -9.670 -9.472 -5.657 -4.302 -3.431 -3.737 -4.560 -5.862 -6.664 -3.843 -3.771 -4.643 -5.686 -6.393 -7.183 -7.361 -2.345 -1.441 -2.144 -1.778 -0.222 -0.638 0.552 0.228 0.658 -2.117 -1.128 0.510 0.212 -1.455 -0.953 1.420 0.755 -0.833 0.787 1.610 0.673 -0.009 -3.154 -3.892 -2.926 -2.423 -4.561 -5.116 -5.669 -3.431 -4.646 -3.823 -5.791 -6.627 -5.657 -5.507 -2.668 -1.743 -2.074 15.989 17.489 16.348 15.376 16.141 17.123 17.120 17.489 17.938 17.667 18.641 19.233 18.128 16.664 19.375 18.268 20.025 19.620 18.496 17.709 18.612 19.071 20.109 20.305 19.687 20.926 21.417 22.786 22.689 18.802 18.228 19.974 18.956 20.669 21.708 21.503 20.711 22.986 23.562 22.273 23.640 22.088 20.772 21.799 22.850 22.718 21.024 19.820 21.873 20.593 22.274 20.787 20.053 21.412 22.866 21.940 23.890 24.958 26.277 11.191 13.144 15.137 14.201 12.671 14.122 10.859 10.386 11.562 12.708 9.413 9.845 10.481 9.865 9.480 8.404 10.560 8.989 11.356 9.774 11.285 12.381 13.269 14.412 11.675 10.870 10.042 9.431 8.007 10.355 12.971 12.416 11.008 10.210 11.545 10.679 9.251 9.493 9.933 7.958 7.586 7.484 12.753 13.558 14.118 15.218 14.698 14.187 15.331 11.835 12.951 15.445 13.546 15.141 14.904 16.396 13.368 13.841 13.141 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 -2.191 -0.335 0.117 1.570 2.361 2.936 2.410 4.039 -3.088 -1.806 -0.338 0.355 0.042 -0.503 1.872 1.693 2.451 1.563 2.856 4.443 4.480 -2.212 -2.522 -3.851 -3.949 -2.621 -1.243 -1.362 -1.650 -2.836 -3.341 -3.513 -2.100 -1.724 -3.329 -2.949 -0.579 -0.842 -0.433 -2.175 -0.947 -2.821 -4.249 -3.124 -4.421 -4.871 -6.200 -7.072 -7.057 -6.795 -7.942 -7.763 -9.187 -8.828 -10.251 -10.071 -11.121 -4.762 -6.076 27.314 24.511 23.307 22.979 24.125 24.042 23.308 24.701 23.972 25.064 24.242 25.327 23.540 22.455 22.054 22.916 24.945 22.805 23.250 25.267 24.642 26.237 27.477 28.078 29.263 27.015 26.542 25.868 26.974 27.089 26.106 28.192 25.387 28.190 26.201 27.836 27.392 25.836 25.377 25.158 27.616 25.261 26.199 28.946 28.284 27.265 27.775 26.603 25.542 28.421 29.331 30.720 28.788 31.566 29.635 31.023 31.858 26.315 28.511 13.766 13.431 14.259 13.906 14.444 15.618 16.564 15.847 12.493 14.906 12.385 13.585 15.312 14.032 14.377 12.836 13.914 16.394 17.457 15.127 16.742 11.842 11.073 11.546 11.803 9.615 9.143 7.773 6.819 6.285 5.590 6.443 11.371 11.179 9.541 8.996 9.068 9.855 7.515 7.773 6.590 5.466 5.180 6.972 6.034 11.661 12.117 12.617 12.026 10.874 11.250 11.242 11.592 11.575 11.929 11.919 12.246 11.447 12.885 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 -6.033 -7.146 -6.804 -9.325 -8.689 -11.211 -11.165 -7.802 -8.665 -9.867 -10.883 -9.129 -9.042 -7.900 -8.091 -10.148 -8.474 -9.966 -8.843 -8.124 -6.985 -9.759 -10.892 -10.893 -10.808 -8.933 -10.779 -11.826 -10.984 -10.987 -12.068 -11.845 -9.605 -9.283 -8.110 -10.209 -11.047 -11.136 -8.868 -9.596 -13.235 -14.357 -13.907 -14.089 -14.717 -15.807 -15.226 -13.376 -15.208 -13.839 -16.689 -15.449 -16.050 -16.301 -14.782 -14.950 -13.310 -12.841 -11.501 28.997 27.652 31.139 27.717 32.637 29.216 32.552 26.818 25.737 25.453 26.118 26.302 27.785 28.054 24.839 26.001 25.976 28.165 28.249 28.902 28.217 24.461 24.111 25.045 24.610 23.940 23.090 24.214 26.332 27.324 26.984 27.066 27.219 28.495 28.740 29.204 26.652 28.313 27.070 26.380 26.608 26.253 25.156 23.981 27.565 27.306 28.587 26.559 25.906 27.959 26.919 26.586 28.230 28.666 29.550 28.269 25.522 24.492 23.923 10.371 10.221 10.978 11.600 11.569 12.194 11.583 13.695 14.253 13.344 13.419 15.594 15.436 14.492 14.414 15.795 16.387 15.022 16.389 13.859 15.039 12.495 11.583 10.373 9.241 12.463 11.249 12.114 10.605 9.479 8.453 7.264 8.842 8.055 7.824 7.692 11.528 9.856 9.613 8.174 8.913 7.980 6.992 7.251 7.262 6.218 8.289 9.881 8.547 6.772 6.706 5.499 5.714 8.222 8.086 9.285 5.881 4.908 5.378 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 -10.502 -12.660 -13.911 -14.896 -15.539 -16.227 -13.158 -13.572 -12.496 -11.807 -13.630 -14.380 -15.665 -14.373 -14.779 -16.258 -16.742 -15.520 -16.898 -11.471 -10.194 -9.235 -8.051 -10.567 -9.311 -9.710 -10.534 -11.104 -11.803 -10.976 -12.283 -9.764 -11.287 -10.995 -8.728 -8.722 -8.827 -10.293 -10.652 -11.901 -12.239 -10.439 -11.416 -9.750 -8.887 -8.710 -8.879 -10.711 -9.349 -7.920 -8.364 -8.167 -9.507 -9.592 -7.550 -7.149 -8.549 -6.284 -8.232 24.617 25.238 25.073 26.210 26.684 27.957 26.470 23.708 26.287 24.835 25.096 24.127 25.853 27.035 26.857 25.959 28.314 28.661 27.787 22.669 22.062 21.958 22.208 20.683 19.994 18.841 17.917 16.882 17.030 15.698 22.130 22.666 20.797 20.083 19.613 20.710 18.334 19.212 18.086 17.936 16.237 15.582 14.908 21.613 21.517 20.056 19.707 21.437 22.064 21.945 19.204 17.763 17.116 16.323 17.127 15.682 17.144 15.153 19.513 5.399 3.584 2.718 3.010 1.704 2.055 5.694 4.798 3.784 3.059 1.675 2.943 3.679 3.471 0.954 1.354 1.226 2.355 2.831 5.751 6.215 5.029 5.152 6.766 7.305 8.234 7.404 7.959 9.051 7.425 5.723 6.992 7.564 5.977 6.482 7.859 8.595 9.063 6.446 9.463 9.477 6.590 7.851 3.876 2.662 2.250 1.097 3.807 1.853 2.877 3.179 2.835 2.468 1.548 4.092 3.792 5.253 4.937 4.101 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 -7.479 -6.671 -8.037 -6.586 -9.283 -9.042 -8.024 -5.254 -6.371 -6.618 -10.548 -11.889 -12.372 -12.944 -12.820 -12.948 -14.206 -10.447 -11.839 -12.416 -13.465 -11.964 -13.505 -14.838 -14.114 -14.643 -12.156 -12.619 -11.848 -12.408 -12.326 -13.270 -14.705 -15.610 -14.877 -11.703 -13.676 -11.302 -12.473 -13.246 -12.944 -10.565 -9.745 -10.250 -10.378 -8.315 -7.376 -5.950 -5.600 -5.107 -10.139 -9.769 -7.985 -8.298 -7.701 -7.396 -5.390 -4.191 -10.515 17.674 17.688 15.074 15.648 16.365 18.101 16.978 15.425 14.078 15.585 17.454 16.869 17.306 16.529 17.394 18.920 16.764 18.097 15.794 17.124 19.187 19.366 19.283 17.067 15.688 17.093 18.547 19.038 18.353 18.015 20.541 21.260 21.248 21.491 20.998 19.155 18.872 20.708 20.931 20.760 22.282 18.161 17.513 16.094 15.713 17.475 16.835 16.812 17.613 15.919 18.454 18.113 18.482 16.894 15.825 17.411 15.271 15.895 15.306 2.010 4.375 3.697 2.872 5.109 5.285 6.182 4.763 4.987 5.869 3.180 2.880 1.492 0.755 3.986 3.900 3.821 3.911 2.930 4.950 2.990 3.898 4.751 4.643 3.815 2.890 1.139 -0.194 -1.327 -2.353 -0.199 0.772 0.227 1.008 -0.957 1.752 -0.302 0.104 -1.194 1.729 0.894 -1.152 -2.225 -2.530 -3.678 -1.670 -2.698 -2.145 -1.301 -2.586 -0.319 -3.120 -1.460 -0.761 -2.902 -3.611 -3.265 -2.238 -1.516 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 -10.985 -12.490 -12.967 -10.651 -8.858 -10.389 -10.448 -11.151 -10.986 -13.242 -14.714 -14.963 -15.833 -15.280 -15.972 -12.841 -15.158 -14.492 -16.057 -14.200 -14.374 -13.672 -14.209 -13.731 -12.512 -14.685 -13.506 -15.422 -13.532 -11.801 -14.440 -14.588 -15.700 -12.475 -11.728 -11.287 -11.284 -10.520 -10.941 -12.064 -12.348 -10.078 -9.789 -11.223 -10.932 -10.514 -9.069 -8.182 -10.665 -12.126 -10.265 -12.245 -10.958 -11.175 -10.030 -12.738 -12.462 -10.060 -11.072 13.903 13.859 12.963 13.135 13.156 15.628 13.476 13.597 12.113 14.809 14.803 14.988 14.364 15.989 15.420 15.525 13.882 16.702 16.462 15.845 16.089 15.005 14.511 17.453 17.545 18.559 16.326 16.128 17.564 17.257 19.477 18.705 18.276 14.641 13.596 12.473 12.623 14.316 15.103 15.060 13.199 14.959 13.586 15.958 11.344 10.188 10.344 10.711 8.958 8.838 7.689 7.775 11.248 10.097 9.071 8.557 9.788 6.897 7.391 -1.758 -2.045 -2.717 -0.476 -0.195 -0.599 -2.586 0.361 -0.574 -1.554 -1.824 -3.324 -3.902 -1.040 0.536 -1.017 -1.480 -0.849 -1.622 -3.952 -5.418 -6.240 -7.214 -5.673 -4.950 -5.222 -3.457 -5.668 -6.728 -5.528 -5.735 -4.156 -5.456 -5.858 -6.619 -5.682 -4.477 -7.214 -8.321 -5.073 -7.408 -6.471 -7.535 -7.988 -6.231 -5.381 -4.896 -5.642 -6.287 -6.733 -5.525 -7.825 -7.207 -4.539 -7.154 -5.888 -7.121 -6.229 -4.872 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 -9.380 -11.317 -13.045 -12.461 -8.839 -7.464 -6.887 -7.609 -7.639 -8.048 -9.578 -6.829 -8.436 -6.720 -5.596 -4.977 -5.212 -5.060 -3.488 -2.899 -5.036 -5.387 -3.009 -3.363 -2.604 -5.597 -5.862 -4.610 -4.704 -6.273 -6.585 -7.752 -6.966 -5.722 -6.674 -7.151 -5.466 -5.712 -8.161 -8.518 -7.398 -6.154 -7.852 -7.164 -3.440 -2.186 -2.156 -1.804 -1.041 0.283 0.881 0.914 2.109 2.141 2.738 3.948 -3.387 -2.114 -1.125 7.883 7.714 8.042 6.818 10.048 10.151 8.749 7.768 10.838 12.582 9.746 10.742 10.356 10.760 8.644 7.301 6.832 7.587 7.505 8.180 9.448 6.590 6.549 8.090 9.041 5.594 5.063 5.167 5.257 3.597 2.955 3.690 1.487 5.015 5.607 3.553 3.058 3.016 3.075 3.893 4.622 0.969 1.428 1.030 5.141 5.220 6.527 6.541 5.184 5.172 6.376 3.954 6.362 3.940 5.143 5.129 5.057 4.378 4.298 -4.936 -8.372 -8.501 -7.373 -3.641 -3.070 -2.877 -2.891 -1.713 -1.958 -3.072 -3.709 -1.166 -1.151 -2.691 -2.493 -1.055 -0.114 -2.761 -1.658 -2.680 -3.194 -2.889 -3.663 -1.961 -0.886 0.483 1.362 2.570 0.287 1.647 2.315 1.441 -1.663 0.932 -0.341 -0.186 2.280 3.103 1.582 2.733 0.954 0.825 2.399 0.770 1.587 2.385 3.552 0.581 1.313 1.705 1.595 2.380 2.270 2.662 3.328 -0.205 2.245 -0.030 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 -1.097 0.395 0.454 2.570 2.627 4.612 -2.537 -2.543 -3.646 -3.462 -2.831 -1.621 -1.910 -3.053 -0.914 -2.828 -1.583 -3.697 -3.023 -0.757 -1.425 0.008 -1.088 -4.787 -5.905 -5.459 -5.720 -7.043 -7.509 -8.583 -8.096 -4.901 -6.222 -6.694 -7.871 -6.670 -8.121 -9.304 -9.082 -8.731 -8.676 -7.294 -4.786 -4.306 -3.354 -3.394 -3.572 -4.584 -3.843 -3.552 -3.581 -4.593 -5.143 -2.865 -3.045 -5.175 -5.232 -2.489 -1.516 6.055 7.316 3.025 7.290 3.000 4.781 7.621 8.921 8.900 9.366 9.988 10.130 11.192 11.492 11.778 7.582 9.101 9.697 10.934 10.425 9.184 11.538 12.460 8.342 8.269 7.462 7.825 7.539 8.351 7.564 9.686 7.962 9.256 6.572 7.407 8.534 6.996 8.249 6.889 9.519 10.123 10.356 6.366 5.508 6.281 6.136 4.343 3.441 2.425 1.349 2.740 6.109 5.133 4.730 3.771 2.918 4.042 7.087 7.851 -0.041 1.488 1.293 2.682 2.488 2.728 1.773 2.507 3.568 4.678 1.447 0.519 -0.546 -0.829 -1.152 0.837 2.964 0.869 1.931 1.097 0.037 -0.924 -1.834 3.238 4.229 5.452 6.583 3.505 2.293 1.537 2.761 2.342 4.519 3.175 4.185 1.637 0.742 1.117 2.217 3.618 1.962 3.031 5.219 6.346 7.261 8.468 5.677 4.967 4.095 4.590 2.946 4.294 6.911 4.957 6.426 5.704 4.348 6.697 7.542 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 -2.253 -1.903 -0.639 0.664 1.409 0.972 -2.470 -0.907 -0.415 -1.162 0.372 1.805 -3.267 -4.025 -4.633 -4.641 -5.136 -4.552 -3.915 -4.651 -3.377 -4.113 -3.475 -2.946 -3.530 -3.381 -5.630 -5.848 -3.838 -5.142 -2.885 -4.190 -2.589 -5.143 -5.758 -4.711 -4.994 -6.829 -8.037 -5.124 -6.219 -7.329 -6.364 -3.507 -2.454 -2.053 -0.946 -1.264 -1.400 -2.256 -0.581 -2.860 -3.297 -2.811 -1.238 -0.349 0.110 -0.658 8.817 8.959 8.625 9.035 8.194 10.300 7.175 7.171 7.998 9.509 10.978 10.571 9.483 10.440 9.715 10.225 10.996 11.948 13.122 11.656 14.003 12.535 13.709 14.579 9.351 11.240 10.182 11.517 13.348 10.751 14.908 12.307 14.059 8.529 7.758 6.882 6.263 6.885 6.366 8.144 8.430 7.450 6.013 6.821 5.977 6.576 6.309 5.988 4.847 3.993 4.796 7.289 7.328 4.967 6.932 5.862 5.482 4.072 8.472 9.629 6.555 7.246 7.710 7.336 5.718 8.117 5.704 6.225 6.963 7.777 7.980 8.846 10.051 11.155 7.963 6.946 7.365 5.581 6.419 4.635 5.053 4.120 7.042 9.175 7.453 8.580 8.419 5.258 6.742 3.582 3.395 9.840 10.962 11.662 12.670 10.304 11.551 8.939 11.670 9.532 9.869 11.140 11.788 13.139 13.577 10.824 9.809 9.940 8.794 13.712 10.326 11.918 10.300 11.381 8.687 8.138 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 -19.390 -18.894 -19.375 -20.452 -19.505 -18.984 -17.817 -19.667 -17.332 -19.182 -18.015 -20.429 -19.024 -19.062 -17.818 -19.234 -20.580 -17.291 -20.567 -16.432 -19.708 -17.641 -18.586 -18.982 -17.861 -16.711 -19.251 -20.385 -17.989 -17.738 -19.879 -19.532 -20.680 -20.046 -21.229 -18.106 -17.135 -17.839 -18.201 -17.180 -17.689 -17.612 -17.044 -16.189 -15.222 -16.506 -19.138 -16.238 -18.025 -16.575 -17.284 -15.966 -18.223 -18.765 -17.633 -16.556 -19.721 -3.612 -2.683 -1.256 -0.862 -3.204 -2.393 -2.790 -1.242 -2.038 -0.490 -0.888 -3.597 -3.309 -4.577 -2.715 -4.241 -3.116 -3.678 -0.936 -2.345 0.397 -0.307 -0.488 0.903 1.892 1.523 0.885 -0.094 0.444 -0.828 1.162 1.872 0.011 -1.104 0.120 0.654 0.982 -0.616 3.148 4.189 5.557 6.535 4.160 2.966 2.628 2.312 3.410 3.959 4.077 5.073 2.588 1.546 5.620 6.910 7.782 7.304 6.530 -5.011 -6.068 -5.782 -6.187 -7.369 -8.530 -9.193 -8.943 -10.269 -10.020 -10.683 -4.995 -4.085 -5.216 -6.126 -7.503 -7.323 -8.874 -8.432 -10.780 -10.338 -11.513 -5.074 -4.739 -5.080 -5.208 -3.231 -2.922 -2.479 -4.751 -5.264 -2.912 -1.889 -3.099 -3.562 -1.426 -2.861 -2.620 -5.218 -5.546 -5.089 -5.809 -7.071 -7.500 -6.847 -8.585 -5.103 -5.078 -7.516 -7.406 -9.113 -8.871 -3.899 -3.373 -2.826 -2.521 -2.240 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 -20.788 -21.620 -21.955 -21.965 -18.277 -19.303 -19.160 -20.206 -20.304 -21.436 -21.691 -22.497 -17.880 -16.838 -16.764 -17.777 -17.306 -17.288 -16.148 -18.263 -16.462 -17.740 -18.762 -15.878 -18.311 -16.646 -15.272 -19.282 -15.766 -15.575 -15.438 -15.549 -14.562 -14.053 -14.152 -12.745 -14.919 -14.778 -16.193 -13.376 -13.684 -14.677 -12.378 -12.087 -12.780 -14.986 -14.403 -15.914 -16.754 -16.973 -18.258 -18.924 -17.136 -15.556 -17.527 -16.127 -17.482 -17.864 -18.641 5.550 6.205 7.370 5.499 4.809 7.435 6.075 7.421 4.666 5.271 4.561 5.907 9.056 9.984 9.878 9.824 11.381 11.497 11.857 11.302 11.868 11.536 9.402 9.771 11.544 12.121 12.067 11.011 12.114 9.861 9.773 11.168 11.833 9.175 7.648 7.044 7.176 9.912 9.124 9.499 9.503 7.329 6.991 7.664 6.051 7.984 6.341 6.868 11.609 12.960 12.951 11.940 13.898 14.685 11.047 13.259 13.332 14.659 14.087 -2.748 -3.853 -3.769 -4.895 -3.351 -4.146 -1.441 -1.870 -3.139 -1.931 -4.963 -5.609 -2.695 -2.161 -0.634 0.038 -2.573 -4.071 -4.772 -5.017 -6.080 -6.285 -2.941 -2.603 -2.211 -2.147 -4.385 -4.809 -6.869 -0.082 1.398 2.017 2.267 1.646 1.635 1.638 2.880 -0.639 1.797 0.868 2.605 0.746 2.652 1.048 1.215 3.595 3.331 2.593 2.255 2.850 3.682 3.798 1.651 1.245 2.036 3.449 0.799 1.891 4.210 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 -19.923 -19.928 -18.934 -18.117 -19.994 -20.762 -21.032 -21.096 -20.334 -19.910 -22.584 -23.033 -21.821 -20.702 -22.736 -23.139 -23.983 -20.181 -19.475 -17.986 -17.425 -19.640 -21.083 -21.957 -21.823 -23.161 -23.135 -20.547 -19.949 -19.336 -19.028 -21.737 -21.446 -24.041 -17.339 -15.878 -15.625 -14.722 -15.464 -13.971 -13.127 -13.587 -17.811 -15.323 -15.646 -16.045 -13.782 -13.384 -12.080 -13.320 -13.581 -12.604 -14.304 -16.401 -16.194 -16.429 -15.635 -17.227 -17.245 14.178 13.126 12.930 14.898 15.161 14.016 12.457 11.423 10.154 9.379 11.109 10.374 12.636 11.818 10.521 12.035 10.261 9.925 8.691 8.711 7.697 8.704 8.458 9.493 7.305 8.949 7.618 10.558 7.813 9.665 7.929 10.448 6.308 9.520 9.844 9.914 9.536 8.780 11.368 11.555 10.681 13.022 10.646 9.257 11.608 12.027 11.271 9.642 10.826 10.958 13.251 13.196 13.655 10.071 9.762 8.270 7.613 10.630 10.288 4.979 6.099 6.773 4.045 5.424 4.320 6.305 7.387 6.980 7.819 7.550 6.418 5.750 8.310 8.439 7.633 6.495 5.700 5.230 5.603 5.976 3.709 3.363 3.070 3.269 2.816 2.923 5.047 5.637 3.322 3.272 3.051 3.438 2.558 5.492 5.826 7.293 7.597 5.560 5.873 4.940 5.671 5.178 5.177 4.522 6.187 6.898 5.087 5.162 3.915 4.615 6.083 6.172 8.200 9.650 9.920 10.566 10.391 11.886 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 -16.861 -17.114 -15.199 -18.207 -16.236 -17.678 -17.836 -16.792 -15.911 -17.623 -17.525 -17.842 -16.758 -16.329 -19.178 -19.621 -20.960 -21.347 -21.579 -18.151 -17.959 -19.928 -19.061 -18.870 -19.736 -16.347 -15.327 -13.996 -13.483 -15.123 -16.736 -15.715 -14.114 -15.820 -15.292 -13.419 -12.100 -12.184 -11.309 -11.735 -11.384 -11.187 -10.090 -13.839 -11.353 -12.575 -10.885 -12.187 -10.379 -10.947 -12.096 -9.347 -9.725 -10.286 -13.208 -13.319 -13.382 -12.788 -14.602 12.106 10.687 10.041 10.452 10.293 9.308 11.021 12.338 12.299 12.721 7.746 6.303 5.385 4.438 6.064 4.607 4.355 3.202 5.315 8.308 6.124 6.726 6.264 3.947 4.407 5.637 4.760 4.735 3.679 5.352 6.386 3.761 5.726 6.161 4.585 5.879 5.907 5.258 4.505 7.386 7.952 9.467 7.302 6.717 5.405 7.929 7.490 7.740 9.772 9.731 9.969 7.327 7.843 6.277 5.556 4.967 3.435 2.768 5.554 10.217 7.928 9.951 9.972 12.270 12.026 12.416 9.164 10.692 10.672 9.446 9.687 9.105 9.738 8.972 9.166 8.455 8.366 8.017 8.945 10.739 9.381 7.917 8.757 10.220 7.892 7.235 8.002 8.322 5.834 7.400 7.144 5.739 5.675 5.093 8.271 8.987 10.373 10.759 9.117 7.739 7.843 7.238 7.984 8.394 9.526 9.774 7.048 7.194 8.863 7.546 8.021 6.378 6.960 11.130 12.503 12.456 13.283 13.099 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 -14.261 -14.299 -13.893 -13.969 -13.565 -13.603 -13.274 -13.893 -12.473 -15.295 -15.049 -14.582 -13.864 -13.998 -13.283 -13.578 -14.093 -14.180 -12.830 -12.425 -15.219 -16.615 -17.634 -16.995 -14.569 -14.513 -14.980 -15.202 -16.613 -18.170 -17.121 -18.333 -16.489 -18.063 -16.701 -12.136 -10.811 -9.761 -8.973 -10.449 -9.067 -11.494 -12.490 -10.902 -10.439 -8.307 -9.015 -8.907 -12.477 -11.282 -11.462 -9.744 -8.743 -9.072 -8.188 -8.841 -8.276 -10.389 -7.757 6.815 6.816 7.976 7.977 9.138 9.139 10.283 6.178 5.275 5.787 4.837 5.920 7.976 7.977 10.034 11.041 2.869 1.379 0.770 -0.248 1.078 1.469 1.257 0.600 3.418 0.988 1.642 0.024 2.509 0.333 1.208 2.080 -0.352 0.441 1.100 1.383 0.838 1.031 0.146 1.632 1.213 1.367 2.199 -0.198 2.677 1.800 1.376 0.166 1.330 0.424 2.161 2.182 2.444 1.622 1.145 3.939 4.869 2.876 2.211 13.860 15.260 13.169 15.969 13.879 15.279 15.982 10.805 13.098 12.304 13.771 15.793 12.090 17.049 13.346 15.478 11.511 11.440 11.052 11.581 10.366 10.859 9.733 12.063 10.858 12.376 9.485 10.134 11.149 9.897 8.783 9.721 11.995 12.068 12.974 10.127 9.692 10.794 11.071 8.437 7.924 7.351 9.714 9.445 8.678 8.416 6.858 8.137 7.798 6.870 6.619 11.413 12.493 13.746 14.432 12.776 11.324 11.164 12.145 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 -9.863 -8.223 -10.337 -10.733 -10.349 -11.166 -11.027 -11.801 -10.228 -9.110 -8.659 -8.943 -8.954 -7.150 -6.886 -5.392 -4.631 -5.033 -8.476 -9.145 -6.697 -6.721 -7.187 -7.460 -9.181 -9.468 -8.217 -8.300 -10.557 -11.841 -12.932 -14.067 -14.219 -14.357 -14.233 -9.174 -9.831 -10.218 -10.758 -12.158 -11.658 -12.577 -13.239 -14.700 -14.346 -14.475 -14.126 -14.350 -7.068 -5.827 -5.267 -4.287 -7.021 -6.056 -5.080 -5.861 -5.326 -5.685 -6.775 4.188 4.187 1.448 0.650 1.395 2.055 1.834 0.489 -0.299 1.286 1.978 3.482 4.063 1.729 0.256 -0.071 0.820 -1.213 0.743 1.546 1.967 2.354 0.064 -0.371 4.108 5.571 6.376 7.561 5.763 5.050 5.312 4.432 3.271 3.197 2.183 3.616 5.880 5.353 6.817 5.425 3.988 5.052 6.346 4.726 4.030 2.307 2.240 1.293 5.744 6.474 7.316 8.018 4.786 7.125 5.758 7.259 8.070 9.550 9.893 12.986 13.626 14.041 15.238 16.520 17.132 13.469 15.223 15.212 16.933 18.183 18.108 17.043 18.263 18.597 18.439 18.088 18.676 16.424 19.040 17.311 19.031 19.618 17.932 19.234 19.242 19.635 19.896 20.299 19.869 20.911 20.518 21.092 22.387 20.371 20.073 18.282 21.240 20.419 18.907 19.801 21.899 20.881 19.829 22.940 22.828 19.378 20.811 19.704 20.107 18.950 19.123 19.507 20.938 20.416 17.778 16.638 16.815 17.232 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 -5.970 -7.477 -8.112 -8.237 -9.508 -9.633 -10.269 -6.644 -4.254 -5.614 -5.690 -7.524 -7.744 -9.997 -10.220 -11.346 -4.761 -5.024 -5.863 -6.735 -3.645 -2.866 -1.921 -3.090 -1.200 -2.368 -1.423 -3.890 -5.522 -3.113 -3.760 -1.749 -3.819 -0.471 -2.541 -0.867 -5.585 -6.338 -6.356 -7.324 -7.757 -8.572 -8.183 -9.713 -8.934 -10.465 -10.075 -10.814 -4.863 -5.885 -7.714 -8.220 -7.303 -10.015 -8.633 -11.346 -11.416 -5.287 -5.218 7.495 7.601 8.815 6.478 8.907 6.566 7.782 6.690 7.958 8.045 6.457 9.683 5.543 9.845 5.697 7.851 10.427 11.886 12.415 13.243 12.546 12.074 11.050 12.659 10.611 12.220 11.196 10.124 12.074 12.279 13.619 10.598 13.449 9.821 12.672 10.858 11.958 12.447 13.981 14.599 11.890 12.260 11.803 13.060 12.146 13.403 12.946 13.287 11.304 12.064 10.816 12.306 11.186 13.413 11.793 14.020 12.564 14.589 16.074 15.367 15.437 15.155 15.769 15.210 15.826 15.547 17.650 16.581 14.509 15.266 14.902 15.981 14.993 16.086 15.590 16.516 16.665 15.494 15.670 16.672 17.875 17.739 19.127 18.856 20.243 20.108 16.197 17.597 15.770 16.717 16.773 19.231 18.752 21.209 20.969 14.292 13.086 13.060 12.658 13.232 12.014 10.749 12.148 9.618 11.017 9.752 8.637 14.179 12.184 13.319 14.114 10.645 13.123 8.643 11.120 8.448 13.503 13.530 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 -4.751 -3.647 -4.189 -3.057 -4.809 -4.533 -6.171 -3.886 -2.287 -5.611 -4.055 -5.199 -5.586 -5.198 -4.127 -3.470 -6.500 -7.324 -6.940 -4.840 -6.304 -7.007 -7.118 -8.370 -6.927 -7.615 -3.938 -2.896 -3.270 -2.540 -2.904 -1.638 -0.461 0.530 1.693 -4.467 -1.932 -2.943 -3.770 -1.776 -1.435 0.033 -0.823 0.088 0.839 1.393 2.056 2.440 -4.416 -4.914 -3.785 -3.799 -5.631 -6.147 -4.662 -4.973 -5.630 -6.445 -7.068 16.627 16.343 16.396 15.553 16.164 14.066 16.479 17.428 16.023 16.870 16.299 15.158 17.421 18.018 19.086 19.095 18.626 18.879 17.836 17.263 19.552 17.929 19.867 18.784 18.262 16.995 19.976 21.032 21.951 22.057 21.815 22.665 21.769 22.565 21.653 19.940 20.584 21.125 22.460 23.429 23.128 21.416 20.926 22.814 23.460 20.812 21.365 22.146 22.595 23.517 24.313 24.503 22.617 23.424 21.589 22.463 24.207 22.102 23.188 12.172 11.749 14.614 14.452 15.992 13.828 13.806 14.529 14.780 16.150 16.753 16.046 11.532 10.230 10.462 11.486 9.708 10.927 11.940 9.550 9.188 9.059 11.313 10.690 12.934 11.894 9.524 9.697 10.867 11.832 8.383 8.279 7.890 7.041 6.856 8.706 9.856 7.553 8.354 7.528 9.233 8.784 7.322 6.085 7.559 6.325 7.787 6.329 10.781 11.870 12.550 13.753 12.888 13.939 13.473 9.985 11.452 12.401 14.071 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 -3.734 -4.471 -5.097 -2.819 -1.710 -2.161 -2.352 -0.557 0.103 1.310 1.734 3.006 3.898 3.384 -2.824 -1.408 -0.940 0.174 0.431 -0.608 1.023 2.108 1.056 3.613 4.865 2.705 4.352 -2.340 -2.789 -4.244 -4.608 -2.656 -1.172 -1.025 -1.539 -1.049 0.229 -1.840 -2.184 -2.150 -3.137 -3.128 -0.705 -0.690 0.015 -1.616 -2.243 0.834 0.604 -2.820 -1.465 -5.076 -6.511 -7.122 -6.781 -7.184 -8.462 -8.414 -9.696 22.075 20.818 21.146 24.782 25.566 27.010 27.424 25.520 24.139 24.121 22.691 22.371 23.176 21.238 24.623 25.108 25.708 26.274 23.925 23.390 24.472 24.727 21.984 24.043 22.922 20.618 20.990 27.772 29.185 29.228 30.040 29.821 29.975 30.548 31.946 32.866 33.125 33.529 27.413 29.694 29.189 30.790 30.644 29.010 30.546 29.977 32.174 32.617 33.831 33.332 34.235 28.363 28.351 26.955 26.284 29.373 29.859 30.806 29.361 13.733 12.741 14.357 11.797 12.414 12.658 13.786 11.407 11.445 10.501 10.443 10.456 9.940 10.983 10.836 13.337 10.415 11.660 12.453 11.131 9.519 10.900 10.397 9.532 9.952 11.376 10.993 11.609 11.773 12.251 13.082 10.387 10.037 8.623 8.703 7.917 7.932 7.117 10.716 12.471 9.654 10.392 10.746 10.084 8.327 7.923 9.342 8.545 7.331 7.105 6.516 11.728 12.141 11.924 10.970 11.234 11.874 12.903 11.437 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 -9.600 -10.881 -10.834 -12.003 -4.756 -6.611 -6.519 -7.411 -7.463 -9.732 -9.564 -11.833 -12.282 -8.011 -8.654 -9.623 -9.526 -9.393 -9.631 -8.500 -7.909 -10.334 -8.783 -10.577 -9.627 -8.863 -7.717 -10.545 -11.518 -12.598 -12.367 -10.593 -11.980 -10.997 -13.780 -14.890 -15.428 -15.305 -15.963 -15.478 -14.606 -15.989 -13.939 -14.545 -16.165 -16.868 -16.007 -16.552 -15.401 -15.112 -17.549 -18.216 -18.626 -16.074 -17.065 -17.029 -17.542 -19.124 -18.453 31.256 29.810 30.758 31.201 27.723 28.653 30.209 28.909 31.190 28.630 31.987 29.426 31.996 26.553 25.220 25.209 24.375 25.035 26.420 27.275 24.453 24.527 24.484 26.792 26.420 28.257 27.348 26.135 26.195 25.126 23.954 26.796 27.171 26.023 25.526 24.540 24.129 24.868 25.280 25.505 24.771 26.410 26.478 23.676 26.234 24.691 22.949 22.432 22.214 21.096 23.477 22.942 23.749 22.386 21.497 24.390 23.056 23.495 21.896 13.496 12.030 13.059 13.643 11.057 13.164 11.074 10.293 13.240 10.643 14.290 11.693 13.182 12.812 12.676 11.489 10.608 14.000 14.511 14.001 12.561 13.834 14.698 14.144 15.590 13.731 14.739 11.457 10.327 10.504 10.271 12.175 10.304 9.397 10.900 11.078 9.706 8.754 11.883 13.321 13.761 13.959 11.070 11.625 11.418 11.900 9.607 8.299 7.308 6.923 7.773 6.504 8.832 10.402 8.468 7.542 5.667 6.313 6.635 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 -18.244 -19.497 -18.900 -14.726 -13.573 -12.356 -12.257 -13.329 -12.146 -12.462 -11.296 -11.500 -14.966 -13.812 -14.215 -13.106 -11.959 -11.268 -12.607 -13.358 -10.355 -11.328 -12.313 -10.646 -11.682 -11.437 -10.230 -9.033 -7.909 -10.609 -11.851 -12.053 -11.020 -11.335 -11.583 -11.401 -11.546 -9.998 -10.817 -9.785 -11.722 -12.720 -13.045 -11.894 -10.107 -11.532 -11.825 -11.211 -11.642 -9.264 -8.145 -8.118 -8.198 -10.175 -8.295 -7.208 -8.011 -7.985 -9.362 23.506 23.144 24.794 23.265 23.121 22.637 22.854 24.525 24.501 23.583 23.613 24.854 24.151 22.434 24.863 25.203 25.501 24.134 22.573 23.925 23.655 22.748 24.728 25.047 25.654 21.973 21.460 21.374 21.641 20.056 20.130 18.797 18.785 18.398 17.139 19.269 21.807 22.097 19.416 19.645 20.918 20.339 18.750 17.972 19.072 16.470 16.842 20.234 18.972 21.007 20.908 19.498 19.312 20.796 21.628 21.107 18.507 17.096 16.688 9.811 8.626 8.803 6.918 5.983 6.770 7.963 5.420 4.443 3.259 2.269 1.470 7.260 5.187 4.903 6.231 4.081 4.953 3.614 2.766 2.801 1.627 0.835 0.907 2.109 6.118 6.833 5.875 6.256 7.339 8.239 8.963 10.033 11.240 11.478 12.210 5.168 7.661 6.494 7.903 8.965 7.633 9.392 8.286 9.833 10.735 12.402 12.029 13.134 4.638 3.655 3.069 1.869 4.355 2.864 4.153 3.913 3.423 2.884 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 -9.473 -7.593 -8.622 -6.212 -8.358 -7.951 -7.239 -7.556 -8.539 -9.617 -5.530 -5.846 -6.285 -8.951 -8.624 -7.310 -10.411 -11.781 -11.856 -12.463 -12.736 -14.170 -12.686 -10.295 -12.020 -12.431 -14.867 -14.294 -14.358 -11.702 -13.421 -12.902 -11.249 -11.290 -10.727 -11.213 -10.401 -11.060 -10.165 -9.031 -10.638 -10.775 -12.297 -9.447 -10.247 -12.020 -11.196 -9.698 -9.088 -10.121 -10.193 -7.943 -7.163 -6.012 -5.562 -5.517 -9.322 -8.699 -7.284 15.792 16.248 16.425 16.679 15.394 18.694 16.988 15.209 17.418 16.282 16.735 15.958 17.649 14.512 15.814 15.131 17.341 16.995 17.189 16.403 17.944 17.739 17.662 18.061 15.984 18.955 17.951 16.717 18.405 17.306 16.910 18.569 18.235 18.492 17.299 16.948 19.715 20.975 22.199 22.015 23.304 18.853 18.704 19.562 19.839 21.122 20.859 16.683 15.517 14.398 13.773 15.058 13.941 13.488 14.228 12.294 16.994 15.821 15.891 2.068 4.640 5.765 5.138 6.862 4.870 2.651 4.349 6.181 5.371 4.303 5.854 5.608 6.678 7.822 6.863 3.327 2.833 1.314 0.612 3.559 3.054 5.062 3.981 3.088 3.373 3.851 2.729 2.224 5.330 5.311 5.606 0.805 -0.668 -1.437 -2.496 -0.911 -0.343 -0.609 -1.028 -0.407 1.394 -0.981 -0.427 -1.972 -0.815 0.722 -0.918 -1.625 -1.798 -2.838 -0.721 -1.412 -0.512 0.342 -0.666 -0.067 -2.584 -0.523 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 -8.347 -7.822 -6.764 -5.884 -4.779 -10.923 -11.957 -13.246 -13.898 -12.218 -10.685 -10.848 -11.580 -12.628 -12.935 -13.622 -14.877 -14.737 -15.619 -15.071 -16.099 -13.082 -15.715 -14.111 -15.556 -13.640 -13.455 -13.251 -13.796 -12.197 -12.401 -11.903 -12.942 -14.306 -11.357 -11.624 -12.448 -10.844 -12.208 -12.478 -12.228 -12.226 -11.954 -10.851 -10.875 -12.066 -12.978 -10.113 -10.597 -10.275 -12.525 -12.534 -11.106 -10.195 -13.100 -14.546 -13.073 -15.040 -12.743 14.689 13.106 14.306 11.699 11.991 14.147 13.073 13.629 12.968 12.594 12.014 14.668 12.255 13.410 11.785 14.835 15.434 15.699 15.375 16.750 16.486 15.343 14.781 17.137 17.465 16.281 16.559 15.239 15.018 17.431 18.626 17.780 16.532 17.091 16.892 19.179 17.111 17.680 18.798 14.359 13.033 11.962 12.252 13.150 14.193 14.568 12.818 13.380 12.211 13.954 10.735 9.661 9.417 9.188 8.423 8.707 7.219 7.602 10.521 0.211 -1.603 -2.346 -1.352 -0.097 -0.791 -0.905 -1.530 -2.316 0.529 1.332 0.035 -1.498 1.104 0.505 -1.175 -1.737 -3.242 -4.015 -0.979 0.497 -0.532 -1.552 -0.680 -1.628 -3.664 -5.124 -5.869 -6.933 -5.212 -4.473 -6.674 -3.023 -5.520 -4.800 -4.583 -7.324 -6.862 -6.869 -5.295 -5.926 -4.835 -3.687 -6.577 -7.543 -4.431 -6.670 -5.826 -7.052 -8.254 -5.172 -4.130 -3.628 -4.402 -4.837 -5.252 -3.888 -6.187 -6.104 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 -13.176 -12.508 -15.172 -14.596 -13.302 -13.807 -12.092 -14.242 -15.877 -15.348 -10.912 -9.548 -9.147 -9.956 -9.658 -9.425 -11.666 -8.829 -10.634 -8.897 -7.904 -7.442 -7.153 -6.931 -6.162 -5.136 -7.278 -8.179 -5.853 -6.348 -4.290 -7.161 -6.897 -5.503 -5.309 -6.974 -6.720 -7.929 -6.501 -7.349 -7.652 -7.954 -6.227 -5.842 -8.080 -8.809 -7.751 -5.616 -7.357 -6.375 -4.531 -3.136 -3.085 -2.434 -2.313 -0.855 -0.378 0.022 0.975 9.943 8.206 8.738 9.657 6.320 7.358 7.130 7.313 7.966 6.747 9.469 9.246 7.776 6.883 9.645 11.436 9.658 9.879 9.375 9.135 7.524 6.115 5.456 6.118 6.223 6.802 8.264 5.546 5.242 6.839 6.543 4.150 3.406 3.747 3.874 1.922 1.051 1.129 -0.400 3.654 3.636 1.705 1.707 1.410 0.170 1.392 1.880 -0.461 -0.740 -1.022 3.863 4.160 5.486 5.591 4.261 4.461 5.736 3.369 5.920 -3.310 -5.713 -4.371 -5.761 -4.442 -3.108 -3.447 -6.856 -6.763 -5.605 -2.334 -1.764 -1.913 -1.744 -0.290 -0.147 -1.737 -2.261 0.086 0.281 -2.242 -2.421 -1.068 -0.073 -3.249 -2.453 -2.381 -2.964 -3.566 -4.119 -2.825 -1.039 0.229 0.774 1.968 -0.154 1.079 2.016 0.644 -1.860 0.958 -0.552 -0.903 1.598 2.490 1.447 2.771 0.029 0.080 1.518 -0.095 0.363 1.129 2.154 -0.917 -0.576 -0.251 -0.593 0.059 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 1.375 1.852 3.185 -4.716 -2.762 -2.428 -2.663 -1.054 -0.346 1.343 2.051 3.705 -3.760 -3.740 -4.489 -4.067 -4.452 -3.573 -4.371 -5.560 -3.767 -4.275 -2.724 -5.394 -4.630 -2.705 -3.257 -2.810 -4.272 -5.593 -6.367 -5.522 -5.504 -7.603 -8.471 -9.583 -9.095 -5.908 -6.665 -7.292 -8.173 -7.859 -9.281 -9.764 -10.488 -8.315 -9.637 -9.772 -4.820 -3.961 -2.881 -2.568 -3.323 -4.387 -4.809 -5.927 -4.008 -4.853 -4.568 3.552 4.828 5.008 3.732 3.361 3.356 5.097 6.578 2.385 6.903 2.710 4.661 6.495 7.814 7.715 8.267 8.783 9.034 9.808 9.603 10.700 6.386 8.138 8.356 9.718 9.609 8.089 10.869 11.202 7.011 6.871 6.140 6.504 6.047 6.844 5.947 8.039 6.571 7.838 5.122 5.829 7.198 4.912 6.195 6.099 8.718 7.691 8.551 5.116 4.349 5.246 5.145 3.233 2.193 1.426 0.939 1.335 4.855 3.919 -0.283 0.042 0.347 -1.049 0.969 -1.494 -1.489 -0.237 -0.845 0.310 -0.296 -0.382 0.642 1.346 2.676 3.676 0.401 -0.825 -1.874 -2.021 -2.610 -0.185 1.509 0.090 0.911 -0.535 -1.241 -2.487 -3.283 2.696 3.967 5.016 6.176 3.594 2.617 2.065 3.343 1.877 4.333 3.129 4.483 1.800 2.138 1.029 2.635 3.655 4.210 2.676 4.606 5.563 6.171 7.343 4.734 4.374 5.633 5.657 6.551 3.663 6.343 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 -2.906 -2.539 -5.247 -3.982 -2.298 -1.219 -1.780 -1.158 -0.728 0.565 1.155 1.039 -2.561 -0.410 -0.542 -1.485 0.568 1.866 -2.948 -3.559 -3.824 -3.631 -4.871 -4.578 -3.866 -5.015 -3.590 -4.739 -4.026 -3.754 -3.424 -2.915 -5.386 -5.487 -3.528 -5.565 -3.040 -5.076 -3.189 -4.280 -4.577 -3.339 -3.386 -5.692 -6.270 -4.444 -4.929 -6.514 -5.313 -2.233 -1.001 -0.453 -1.047 0.004 -0.224 -0.913 0.337 0.551 -2.209 3.651 2.760 2.691 1.499 6.109 7.002 7.944 8.177 7.798 8.544 8.322 9.424 6.159 6.415 7.120 8.512 9.601 9.906 8.486 9.420 8.729 9.316 9.880 10.889 12.055 10.659 12.991 11.595 12.761 13.682 8.280 10.272 9.031 10.332 12.233 9.760 13.890 11.417 13.260 7.500 6.791 6.050 5.432 5.796 4.996 7.051 7.494 6.320 5.047 6.110 5.410 6.111 7.094 5.498 4.341 3.388 4.380 5.653 6.620 3.829 5.307 3.950 3.652 5.379 5.907 6.978 7.997 4.692 5.039 6.079 4.199 4.433 6.311 3.871 4.403 3.358 4.409 6.750 7.749 9.093 10.142 7.123 6.038 6.343 4.728 5.339 3.724 4.029 3.039 5.917 7.895 6.698 7.882 7.354 4.493 5.575 2.713 2.388 9.075 10.361 10.886 11.934 10.025 11.547 8.220 11.100 9.559 9.346 10.180 10.665 11.910 12.322 9.513 8.534 8.845 7.357 12.431 9.342 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 HA 1HB 2HB 1HD2 2HD2 8 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 -1.220 -0.125 1.007 0.898 0.198 4.376 6.438 5.440 5.143 3.646 10.883 8.996 9.907 7.107 6.723 1.00 1.00 1.00 1.00 1.00 1.16 1.88 1.67 2.83 2.93 H H H H H -18.242 -17.657 -18.199 -19.389 -18.104 -17.474 -16.195 -18.168 -15.610 -17.583 -16.304 -18.095 -17.777 -19.261 -16.580 -17.797 -19.179 -15.660 -19.155 -14.623 -18.118 -15.852 -17.335 -17.784 -16.954 -15.854 -17.582 -18.437 -16.106 -16.394 -18.823 -17.877 -18.431 -18.033 -19.451 -15.853 -15.941 -15.486 -17.485 -16.759 -17.344 -17.519 -17.009 -16.009 -16.394 -14.730 -18.370 -15.706 -18.014 -16.889 -14.420 -3.936 -3.855 -2.956 -4.815 -1.554 -4.527 -1.311 -4.609 -3.441 -6.194 -2.579 -7.260 -2.886 -7.740 -1.477 -7.772 -2.089 -8.731 -0.680 -8.763 -0.986 -9.243 -3.599 -2.883 -4.860 -3.977 -4.033 -4.035 -2.964 -4.753 -4.468 -6.332 -3.374 -6.268 -3.736 -7.345 -1.241 -7.402 -2.326 -9.101 0.171 -9.158 -0.372 -10.007 -0.636 -4.174 0.742 -3.860 1.784 -4.618 1.519 -5.063 0.890 -2.349 -0.142 -1.611 0.667 -1.993 -0.856 -4.100 0.849 -4.098 1.879 -2.049 0.076 -0.553 -1.130 -1.778 -0.100 -1.982 -0.373 -2.142 0.932 -0.959 1.283 -2.627 2.970 -4.750 4.064 -5.459 5.404 -5.029 6.308 -5.824 3.825 -6.949 2.800 -7.482 1.778 -8.014 3.033 -7.365 3.147 -4.369 4.023 -5.240 3.456 -7.090 4.754 -7.486 3.860 -6.939 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 -14.080 -17.658 -18.251 -17.152 -16.005 -18.952 -19.961 -21.160 -21.527 -21.797 -17.508 -18.965 -18.214 -19.472 -19.489 -20.298 -21.505 -22.567 -17.506 -16.503 -16.263 -17.197 -17.129 -17.040 -15.884 -17.955 -16.130 -17.378 -18.442 -15.579 -18.166 -16.600 -15.040 -18.968 -15.408 -15.023 -14.729 -14.977 -14.059 -13.255 -13.123 -11.688 -13.466 -14.291 -15.342 -12.696 -12.868 -13.801 -11.002 -11.567 -11.480 -12.964 -13.143 -14.534 -16.221 -16.571 -17.943 -18.589 -16.618 2.382 5.521 6.787 7.806 7.459 6.411 5.281 5.817 5.272 6.865 4.766 7.187 6.095 7.276 4.488 4.896 7.301 7.216 9.059 10.123 10.208 10.294 11.420 11.463 11.850 11.179 11.791 11.387 9.298 9.925 11.463 12.264 12.118 10.846 12.041 10.195 10.287 11.717 12.454 9.908 8.385 7.997 7.845 10.131 9.594 10.322 10.300 7.967 8.702 8.007 7.006 8.438 6.818 7.899 12.108 13.489 13.478 12.452 14.318 -7.703 -3.770 -3.249 -2.964 -2.752 -1.940 -2.176 -2.958 -3.980 -2.513 -3.164 -3.951 -1.223 -1.555 -2.738 -1.225 -1.685 -3.006 -2.937 -2.643 -1.134 -0.357 -3.160 -4.660 -5.319 -5.644 -6.640 -6.894 -3.091 -3.163 -2.860 -2.744 -4.899 -5.474 -7.403 -0.713 0.745 1.223 1.529 0.887 0.883 0.528 2.274 -1.354 1.290 0.060 1.815 0.154 0.974 -0.545 0.904 3.024 2.351 2.428 1.273 1.711 2.388 2.481 0.415 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 -15.392 -16.934 -15.820 -16.403 -17.603 -18.411 -19.769 -19.859 -18.925 -17.891 -19.920 -20.526 -20.971 -21.121 -20.334 -19.892 -22.619 -23.322 -21.712 -20.792 -22.953 -22.806 -23.224 -20.172 -19.432 -17.982 -17.422 -19.473 -18.810 -19.348 -17.653 -18.522 -17.473 -20.548 -19.933 -20.501 -18.951 -20.177 -16.983 -18.689 -17.368 -15.943 -15.811 -14.886 -15.583 -14.127 -14.047 -13.164 -17.840 -15.303 -15.706 -16.255 -13.827 -13.333 -13.732 -15.018 -13.410 -12.150 -13.259 15.651 11.489 13.876 13.679 14.745 14.623 14.708 13.726 13.587 15.442 15.713 14.475 13.056 12.092 10.799 10.137 11.798 13.011 13.191 12.548 11.370 11.098 13.567 10.431 9.170 9.240 8.251 9.058 7.776 6.532 7.528 5.601 6.154 10.979 8.322 9.061 9.896 6.362 8.284 4.537 10.392 10.520 10.154 9.466 11.996 12.315 12.528 11.185 11.170 9.893 12.220 12.618 13.225 13.310 11.612 12.815 10.287 11.478 10.999 0.478 1.009 2.381 -0.429 0.294 2.813 3.433 4.612 5.379 2.670 3.804 2.700 4.766 5.904 5.643 6.564 5.981 6.218 4.138 6.823 5.051 6.785 5.442 4.398 4.068 4.566 5.000 2.540 2.111 2.405 1.415 1.892 1.278 3.678 4.507 2.207 2.103 2.899 1.032 1.967 4.486 4.934 6.415 6.806 4.696 5.108 6.620 4.698 4.118 4.335 3.649 5.269 4.614 6.836 7.098 6.995 5.246 4.923 3.639 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 -16.724 -16.645 -16.818 -16.050 -17.798 -17.860 -17.574 -17.462 -15.702 -18.729 -18.452 -18.311 -16.860 -18.525 -17.093 -16.945 -17.821 -18.058 -16.839 -16.439 -19.282 -20.539 -20.798 -20.566 -21.223 -18.414 -18.266 -19.135 -19.405 -20.401 -21.387 -16.257 -15.067 -13.916 -13.265 -14.672 -16.611 -15.333 -13.764 -14.509 -15.463 -13.654 -12.534 -12.770 -11.857 -12.521 -12.041 -12.216 -10.558 -14.189 -11.597 -13.518 -11.851 -12.630 -13.269 -11.730 -11.773 -9.971 -10.449 10.601 10.266 8.754 8.106 11.039 10.725 12.540 11.149 10.589 10.750 9.835 11.555 10.562 13.052 12.711 12.917 8.192 6.722 5.953 4.950 6.433 7.028 6.360 5.167 7.054 8.738 6.461 6.872 5.365 8.090 6.861 6.422 5.734 5.685 4.669 6.572 7.226 4.740 6.176 7.595 6.537 6.776 6.787 5.743 5.043 8.196 9.192 10.618 8.934 7.584 6.596 8.460 8.223 9.070 10.853 11.313 10.694 9.805 8.727 7.239 8.695 8.880 9.573 9.345 10.843 9.148 6.899 9.106 8.880 11.000 11.366 11.218 9.168 8.196 9.941 8.255 8.374 7.857 8.417 7.496 8.139 9.491 9.595 10.401 7.704 9.395 6.520 7.393 8.282 7.490 6.784 6.202 7.212 7.368 4.984 6.357 5.889 4.554 5.289 4.250 7.892 8.886 9.977 10.377 9.482 8.423 8.952 8.104 7.745 8.387 9.802 10.329 7.525 9.013 8.284 9.934 8.359 7.050 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 -10.204 -13.983 -14.263 -14.137 -13.624 -15.695 -15.716 -14.961 -16.491 -14.979 -16.509 -15.753 -15.771 -14.706 -13.580 -16.336 -16.048 -14.363 -17.074 -14.396 -17.106 -16.624 -14.607 -14.521 -13.064 -12.668 -15.297 -16.793 -17.552 -17.307 -15.019 -14.997 -14.968 -15.120 -16.951 -17.759 -16.953 -18.483 -18.317 -17.296 -16.671 -12.268 -10.840 -10.020 -9.407 -10.339 -8.864 -11.168 -12.608 -10.787 -10.448 -8.348 -8.404 -8.798 -10.943 -12.219 -10.925 -10.001 -9.213 8.085 5.625 4.611 3.197 2.303 4.883 6.133 6.189 7.232 7.345 8.388 8.444 9.584 6.197 4.739 5.017 4.047 5.341 7.188 7.388 9.237 9.632 2.989 1.632 1.222 0.111 1.736 1.855 2.209 0.518 3.724 0.917 2.609 0.857 2.629 1.306 2.875 2.694 0.352 0.538 -0.282 2.100 1.744 1.733 0.740 2.822 2.585 2.777 2.988 0.789 3.782 2.170 3.523 1.897 3.644 2.773 1.881 2.831 2.896 8.673 10.457 11.520 10.947 11.593 11.987 12.834 14.012 12.446 14.801 13.236 14.413 15.191 10.117 12.345 11.128 12.573 14.311 11.538 15.709 12.937 15.627 9.743 9.125 8.862 9.164 7.817 8.120 6.839 8.662 9.248 9.759 7.285 7.218 8.857 6.283 6.237 7.096 8.315 9.741 8.311 8.299 8.015 9.309 9.655 7.052 6.703 5.766 8.062 7.538 7.517 7.555 6.429 5.873 5.163 6.014 5.214 10.017 11.287 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 -9.926 -9.378 -9.142 -8.355 -10.501 -8.224 -10.138 -8.568 -11.152 -11.924 -11.214 -11.388 -11.573 -12.909 -12.017 -10.420 -9.707 -9.852 -10.075 -8.244 -8.098 -6.634 -6.330 -5.843 -10.293 -10.093 -7.923 -7.632 -8.421 -8.714 -9.729 -9.854 -8.476 -8.381 -10.675 -12.114 -12.917 -14.179 -15.330 -15.820 -15.992 -9.553 -10.373 -10.233 -10.676 -12.555 -12.120 -12.371 -13.137 -14.145 -15.313 -16.702 -15.617 -16.875 -7.414 -6.056 -5.733 -5.202 -7.508 2.097 1.163 4.379 5.313 3.616 2.515 4.747 4.500 2.446 1.702 1.765 0.892 3.188 2.138 0.673 2.780 2.883 4.295 5.249 2.576 1.090 0.760 -0.416 1.682 3.468 2.154 3.182 2.796 0.489 0.867 4.430 5.775 6.344 7.432 5.547 5.178 4.974 4.312 4.881 4.892 5.436 3.651 6.444 4.743 6.449 5.976 4.265 4.341 5.925 3.446 4.466 5.327 5.426 5.871 5.614 6.107 7.425 8.341 4.733 12.383 12.938 11.649 10.305 9.709 11.131 11.803 12.555 12.680 13.716 15.074 15.904 12.204 13.807 13.412 15.311 16.616 17.200 16.483 16.293 15.936 15.608 15.487 15.471 14.635 17.300 15.459 17.155 16.773 15.078 18.499 19.134 19.512 20.048 20.403 20.041 21.329 20.898 21.131 22.341 20.154 19.054 18.479 20.974 20.996 19.461 19.466 22.015 21.788 20.440 23.090 22.519 19.227 20.331 19.263 19.636 18.924 19.525 18.849 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 -6.017 -5.320 -6.021 -5.693 -6.734 -7.922 -5.638 -7.016 -7.835 -7.464 -9.101 -8.729 -9.547 -6.429 -4.721 -5.245 -4.984 -7.491 -6.835 -9.733 -9.075 -10.523 -6.281 -7.211 -7.552 -8.572 -6.451 -6.064 -7.030 -4.734 -6.664 -4.368 -5.333 -5.323 -8.099 -5.560 -7.081 -8.056 -3.990 -7.408 -3.341 -5.051 -6.676 -6.904 -6.982 -8.032 -8.227 -8.092 -8.302 -7.744 -8.165 -7.607 -7.817 -7.681 -5.849 -6.094 -8.453 -9.022 -8.570 6.263 5.367 7.524 8.784 9.886 9.688 8.394 8.040 9.039 6.715 8.711 6.389 7.386 6.769 9.137 9.224 7.543 10.062 5.944 9.480 5.367 7.133 11.053 12.191 12.856 13.502 13.185 12.539 12.324 12.169 11.736 11.580 11.364 11.186 11.855 13.511 14.040 12.610 12.337 11.569 11.294 10.910 12.731 13.384 14.898 15.500 12.829 12.611 11.340 13.683 11.143 13.488 12.217 12.023 12.230 13.142 11.890 13.534 10.513 20.705 19.360 17.648 16.906 17.152 16.977 15.416 14.885 14.338 14.923 13.835 14.420 13.877 17.178 17.213 14.849 15.299 14.308 15.343 13.414 14.453 13.489 17.535 17.762 16.426 16.283 18.642 19.948 20.938 20.174 22.154 21.389 22.380 17.651 18.262 18.126 18.840 20.763 19.409 22.919 21.563 23.318 15.449 14.121 14.321 14.195 13.572 12.084 11.536 11.256 10.156 9.878 9.327 7.967 15.601 13.449 14.056 13.762 12.176 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 -7.582 -8.326 -7.335 -8.396 -5.872 -5.860 -4.474 -3.477 -6.152 -7.389 -6.224 -5.051 -6.631 -5.362 -8.094 -5.470 -6.051 -7.201 -4.443 -3.149 -2.591 -3.277 -3.514 -4.964 -5.574 -2.444 -2.928 -3.364 -5.078 -5.436 -6.339 -5.976 -1.352 -0.747 -1.362 -1.682 0.742 1.407 1.611 2.196 2.922 -0.818 -0.870 0.860 1.204 0.774 2.364 2.291 0.662 1.402 2.883 3.778 3.188 2.307 -1.528 -2.118 -2.663 -2.779 -0.970 14.662 10.163 14.319 12.490 15.510 16.976 17.568 17.092 17.115 16.483 18.594 14.999 17.450 16.643 17.008 19.143 18.700 18.982 18.596 19.234 20.007 20.207 20.186 20.482 19.254 18.494 21.092 19.708 21.329 20.685 19.528 18.606 20.431 21.179 22.574 22.987 21.289 19.930 19.709 18.318 18.432 20.249 20.613 21.591 22.019 19.151 19.912 20.457 19.793 17.586 18.053 19.007 17.483 18.887 23.302 24.670 25.136 26.320 25.578 11.681 9.732 9.242 7.527 14.654 14.893 14.566 15.072 16.389 16.691 16.770 14.762 14.321 16.952 16.306 16.226 17.831 16.523 13.739 13.382 14.586 15.570 12.245 12.446 13.064 13.035 12.312 11.290 13.109 11.498 13.778 12.303 14.519 15.666 15.828 16.927 15.334 15.547 17.047 17.292 18.588 13.721 16.571 14.303 15.980 15.147 15.048 17.429 17.555 17.365 16.505 18.457 18.921 19.293 14.753 14.860 13.506 13.252 15.320 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 -1.437 0.194 -1.262 -2.899 -0.626 -2.107 0.156 1.130 0.119 -2.995 -3.529 -5.036 -5.795 -3.240 -1.727 -1.419 0.066 0.697 0.667 1.360 -2.894 -3.010 -3.615 -3.722 -1.358 -1.241 -1.876 -1.762 0.571 0.161 1.151 1.385 1.844 -5.473 -6.935 -7.518 -8.542 -7.605 -7.207 -7.873 -7.253 -7.996 -9.020 -7.714 -4.837 -7.084 -7.285 -8.677 -7.526 -6.134 -7.671 -8.936 -6.286 -9.235 -9.590 -6.928 -8.284 -6.884 -7.414 26.919 25.510 22.954 24.672 25.258 26.960 24.576 25.578 26.331 24.215 24.593 24.864 24.044 23.380 23.255 22.030 21.913 21.368 21.935 20.257 23.274 25.454 22.487 23.508 24.144 23.149 21.147 22.184 22.245 22.787 21.518 19.823 19.839 26.006 26.346 26.216 25.588 25.350 25.681 24.691 24.966 25.015 25.821 24.258 26.643 27.348 24.347 25.421 26.685 25.610 23.675 24.868 25.111 26.401 25.859 23.640 24.295 26.812 26.729 15.400 14.324 13.884 15.593 16.292 16.086 13.784 14.859 13.626 12.639 11.304 11.389 11.867 10.417 10.212 9.348 9.372 8.368 7.194 8.540 12.865 10.928 10.895 9.460 9.720 11.171 9.774 8.337 10.144 7.063 6.425 9.441 7.770 10.915 10.944 12.359 12.556 9.991 8.552 7.595 6.269 5.198 5.152 4.174 10.528 10.578 10.233 10.092 8.313 8.451 7.905 7.549 6.201 5.937 4.331 4.209 3.353 13.339 14.737 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 -8.600 -9.672 -6.244 -5.782 -5.382 -5.752 -4.952 -5.323 -4.923 -4.498 -6.065 -7.722 -5.426 -6.565 -5.404 -6.061 -4.643 -5.300 -3.595 -8.382 -9.472 -10.478 -10.549 -8.750 -7.494 -7.134 -9.964 -9.361 -8.511 -7.658 -6.698 -6.817 -6.363 -11.253 -12.259 -12.487 -11.666 -11.173 -13.190 -11.893 -13.597 -13.888 -14.419 -15.553 -14.952 -15.164 -15.666 -14.830 -14.241 -13.010 -14.637 -15.871 -13.601 -14.026 -13.221 -12.629 -13.718 -14.582 -12.236 27.698 27.280 27.134 25.947 24.769 26.029 23.672 24.932 23.754 22.673 27.317 25.722 27.493 27.918 24.705 26.938 22.763 24.996 22.473 28.967 29.964 29.824 30.659 31.306 31.039 29.590 29.855 32.033 31.653 31.231 31.666 29.145 29.498 28.771 28.560 27.060 26.367 28.116 29.037 28.984 26.556 25.099 24.810 25.114 24.799 23.285 22.865 22.572 27.140 24.518 25.198 25.263 24.231 23.923 22.734 21.987 25.190 26.351 25.560 14.916 15.307 15.642 16.457 15.817 17.855 16.574 18.612 17.971 18.717 13.156 14.962 15.036 16.309 14.739 18.349 16.080 19.690 18.460 14.627 14.773 13.625 12.743 14.705 13.940 14.150 15.726 14.187 15.698 12.888 14.309 13.217 14.897 13.636 12.555 12.366 11.795 14.360 12.830 11.633 12.842 12.694 11.288 10.971 13.746 13.871 14.901 12.938 13.297 12.892 14.699 13.451 10.444 9.056 8.517 9.274 8.247 8.742 8.386 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 -12.701 -15.077 -13.940 -15.598 -14.564 -14.195 -11.955 -12.074 -11.634 -13.199 -12.438 -10.937 -10.516 -12.931 -14.382 -14.841 -16.294 -16.617 -13.689 -12.646 -12.864 -12.313 -14.453 -15.007 -14.761 -14.213 -16.386 -16.943 -17.504 -15.847 -16.728 -10.131 -8.655 -8.164 -7.283 -8.059 -8.435 -7.834 -8.388 -9.613 -9.922 -10.529 -10.496 -8.401 -8.446 -6.983 -8.053 -9.510 -8.137 -6.758 -7.834 -9.218 -10.862 -10.291 -11.470 -8.731 -8.316 -8.196 -8.427 24.007 23.712 25.003 26.011 27.149 26.712 25.545 26.550 24.849 22.549 21.401 21.699 22.811 21.277 20.799 20.686 20.208 20.127 23.159 20.492 22.240 20.567 19.833 21.509 21.652 19.977 19.236 20.922 19.600 19.637 21.086 20.708 20.917 21.135 21.933 19.630 19.505 18.220 18.125 17.720 16.468 18.568 19.825 21.754 18.780 19.658 20.358 19.469 17.367 18.292 18.367 15.819 16.157 19.527 18.259 20.412 20.538 19.138 18.938 10.718 9.028 7.217 8.878 8.015 9.683 9.429 7.985 7.841 7.219 6.636 6.638 6.379 5.194 5.170 3.715 3.661 2.207 6.630 7.177 4.709 4.665 5.650 5.690 3.238 3.196 4.125 4.144 2.078 1.705 1.822 6.918 6.926 5.496 5.240 7.500 8.976 9.549 10.927 11.109 10.911 11.488 7.115 7.549 6.955 7.406 9.518 9.070 8.958 9.588 11.696 10.621 11.050 11.639 11.627 4.568 3.143 2.540 1.363 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 -9.432 -9.057 -7.360 -7.845 -7.718 -9.104 -9.298 -7.079 -5.709 -6.906 -5.163 -7.672 -7.081 -7.710 -5.030 -5.808 -6.485 -7.868 -6.245 -4.947 -5.899 -4.258 -10.079 -11.469 -11.934 -12.555 -12.299 -13.796 -11.893 -9.897 -11.497 -12.106 -13.966 -14.129 -14.348 -10.818 -12.345 -12.228 -11.594 -11.961 -11.344 -11.933 -11.368 -11.682 -11.264 -10.886 -11.333 -11.075 -13.030 -11.795 -10.298 -11.140 -12.741 -10.152 -9.466 -10.294 -10.386 -8.129 -7.311 19.774 21.107 21.035 18.166 16.768 16.227 15.588 15.977 16.581 14.514 15.971 18.356 16.744 16.033 16.372 17.650 14.469 14.023 14.018 14.925 16.072 16.486 16.510 16.046 16.748 16.162 16.470 16.277 15.624 17.049 14.982 17.504 15.284 17.009 16.401 15.522 14.646 16.105 18.003 18.786 18.137 18.117 20.181 21.088 22.536 22.813 23.347 18.428 18.850 20.605 20.100 20.732 21.056 17.619 16.975 15.797 15.587 16.476 15.834 4.814 2.600 3.086 3.347 2.832 2.492 1.475 3.976 4.292 3.561 5.584 4.293 1.963 4.851 3.477 4.411 2.568 3.567 4.256 5.426 6.368 5.871 3.321 3.028 1.748 0.885 4.244 3.972 5.452 4.119 2.912 4.452 3.581 3.251 4.892 5.474 5.375 6.359 1.627 0.412 -0.832 -1.895 0.649 -0.544 -0.243 0.886 -1.152 2.338 0.318 1.546 0.764 -1.408 -0.747 -0.698 -1.860 -2.391 -3.586 -1.305 -2.428 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 -5.998 -5.006 -5.950 -9.702 -9.292 -7.580 -8.312 -7.875 -7.097 -6.750 -5.115 -10.882 -11.690 -13.064 -13.756 -11.858 -10.238 -10.783 -11.160 -12.356 -12.457 -13.470 -14.802 -14.778 -15.739 -15.042 -16.201 -12.902 -15.573 -14.107 -15.455 -13.696 -13.618 -13.410 -14.020 -12.405 -11.283 -12.698 -12.939 -14.509 -12.188 -10.768 -13.606 -12.816 -11.876 -12.550 -12.292 -12.481 -13.209 -10.840 -9.973 -12.067 -12.950 -10.625 -10.691 -9.089 -11.833 -11.976 -10.615 15.295 15.995 14.068 17.662 17.697 17.308 15.744 15.024 16.574 13.503 13.711 15.022 13.847 14.293 13.532 12.961 12.410 15.205 13.306 13.524 12.100 15.511 15.986 16.166 15.860 17.331 17.123 16.112 15.286 17.713 18.031 16.675 16.893 15.570 15.327 17.806 17.253 19.203 16.925 17.387 17.884 16.756 19.180 19.898 19.520 14.720 13.414 12.258 12.376 13.495 13.446 14.942 13.297 12.662 14.419 13.243 11.144 9.984 9.609 -1.860 -1.820 -1.419 0.173 -2.642 -0.889 -0.533 -2.866 -3.184 -1.455 -1.052 -1.514 -1.970 -2.495 -3.143 -0.731 -0.125 -0.556 -2.737 0.044 -0.987 -2.223 -2.718 -4.244 -4.923 -2.023 -0.643 -1.698 -2.442 -1.647 -2.734 -4.782 -6.263 -7.011 -8.035 -6.466 -5.793 -5.909 -4.211 -6.617 -7.519 -6.433 -5.323 -6.726 -5.284 -6.512 -7.195 -6.208 -5.243 -7.670 -6.545 -5.689 -8.042 -8.319 -8.213 -6.860 -6.441 -5.511 -4.919 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 -9.674 -12.536 -13.893 -12.711 -14.345 -11.251 -12.671 -11.851 -14.621 -13.805 -11.810 -12.901 -13.543 -14.371 -13.654 -15.333 -10.517 -9.230 -9.119 -10.083 -9.304 -9.279 -11.296 -8.396 -10.218 -8.456 -7.957 -7.781 -7.605 -7.287 -6.517 -5.400 -7.202 -8.623 -6.368 -6.626 -5.358 -7.814 -7.667 -6.260 -6.066 -7.904 -7.953 -9.023 -6.591 -8.070 -8.410 -8.842 -7.101 -8.194 -8.897 -8.925 -10.002 -5.835 -6.346 -6.630 -5.281 -3.876 -3.785 9.315 8.839 9.252 7.585 8.224 11.072 10.224 8.627 9.303 10.221 7.412 6.734 7.723 7.243 8.221 8.481 9.613 9.252 7.728 7.048 9.902 11.704 9.850 9.655 9.603 9.590 7.190 5.706 5.222 5.986 5.430 6.009 7.761 5.213 4.368 5.858 6.936 3.949 3.377 3.646 3.811 1.872 1.206 0.112 0.582 3.365 3.795 1.712 1.441 1.946 -0.512 -0.491 0.567 1.354 -0.149 0.101 3.691 3.949 5.308 -5.631 -6.365 -6.941 -5.504 -7.980 -7.227 -4.722 -7.173 -6.144 -7.410 -4.933 -6.142 -4.830 -7.529 -8.810 -8.335 -3.614 -2.952 -2.850 -2.552 -1.568 -1.758 -3.068 -3.506 -1.076 -0.976 -3.116 -3.061 -1.618 -0.727 -3.874 -3.214 -3.369 -3.521 -3.961 -4.862 -3.460 -1.393 -0.019 0.527 1.717 -0.181 1.199 1.203 1.515 -2.135 0.637 -0.693 -0.760 1.949 2.076 0.313 1.224 1.527 0.758 2.481 -0.339 0.112 0.813 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 -3.104 -3.046 -1.590 -1.098 -0.734 0.249 0.615 1.109 2.446 -5.472 -3.543 -3.146 -3.409 -1.759 -1.115 0.627 1.275 2.551 -4.468 -4.428 -5.073 -4.599 -5.236 -4.459 -5.304 -6.482 -4.745 -5.011 -3.412 -6.188 -5.399 -3.543 -4.223 -3.796 -5.273 -6.151 -6.836 -5.880 -5.794 -8.007 -9.044 -9.967 -9.876 -6.509 -7.202 -7.643 -8.466 -8.538 -10.944 -9.550 -10.059 -9.354 -10.028 -10.833 -5.161 -4.198 -3.142 -2.764 -3.542 5.455 3.936 4.191 5.501 3.124 5.746 3.368 4.680 4.915 3.553 3.167 2.975 4.703 6.323 2.113 6.758 2.546 5.842 6.295 7.647 7.585 8.193 8.554 8.764 9.574 9.785 10.035 6.147 8.000 8.091 9.508 9.297 7.805 9.862 10.555 6.853 6.745 6.157 6.631 5.787 6.450 5.379 7.441 6.373 7.707 4.883 5.541 6.976 5.440 4.398 5.543 8.385 7.047 7.590 5.128 4.494 5.504 5.543 3.361 1.813 -1.171 -0.858 -0.870 -0.558 -0.586 -0.271 -0.285 -0.006 -1.292 0.763 -1.653 -1.826 -1.102 -0.547 -0.597 -0.040 0.225 0.300 0.937 2.324 3.265 0.007 -1.295 -2.284 -2.073 -3.369 -0.503 1.008 -0.210 0.485 -1.084 -1.730 -3.543 -4.010 2.455 3.782 4.824 5.941 3.546 2.637 2.035 3.457 1.678 4.100 3.078 4.491 1.840 2.493 2.211 0.972 3.520 4.451 2.979 4.457 5.410 5.863 7.019 4.618 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 -4.564 -3.938 -4.527 -2.892 -5.254 -4.722 -3.189 -2.709 -4.878 -5.421 -2.657 -1.612 -2.193 -1.575 -1.195 -0.025 -0.219 1.191 -2.976 -0.763 -0.894 -2.027 1.347 1.949 -3.378 -4.010 -4.250 -4.252 -5.341 -5.100 -4.268 -5.717 -4.054 -5.501 -4.670 -4.460 -3.856 -3.387 -5.880 -5.918 -3.791 -6.358 -3.412 -5.977 -5.308 -4.467 -4.727 -3.413 -3.420 -5.579 -6.425 -4.471 -5.278 -6.312 -4.944 -2.287 -0.986 -0.681 -0.726 2.246 1.134 0.067 1.368 4.776 4.090 3.743 2.965 1.834 2.653 6.315 7.320 8.358 8.715 7.976 8.927 10.110 8.454 6.255 6.828 7.212 8.531 7.499 9.054 8.836 9.843 9.245 9.946 10.211 11.013 12.141 10.632 12.884 11.375 12.501 13.233 8.525 10.720 9.308 10.795 12.437 9.763 13.754 11.079 13.351 7.956 7.307 6.882 6.376 6.079 5.506 7.417 7.973 6.340 5.291 7.092 6.703 7.626 8.831 4.371 3.516 3.451 2.929 3.548 6.262 3.671 5.180 5.319 3.856 4.955 5.328 6.292 7.276 4.011 4.265 4.459 4.275 4.028 5.777 3.309 3.606 4.120 4.437 6.019 6.924 8.311 9.305 6.275 5.014 5.043 3.816 3.875 2.649 2.679 1.528 5.221 6.999 6.029 6.971 5.966 3.793 3.898 1.726 1.092 8.381 9.701 10.372 11.479 9.374 10.871 7.563 10.344 8.625 8.995 9.727 10.357 11.540 11.352 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 9 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 0.074 0.080 -0.547 0.778 -0.410 -2.297 -1.020 -0.149 1.046 1.290 0.793 6.867 5.634 4.636 5.659 7.113 7.513 5.676 7.746 6.979 6.460 4.875 9.264 8.353 8.649 7.251 12.613 8.839 10.684 8.678 9.720 7.013 6.662 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C C O N O H H H H H H -22.429 -21.068 -21.062 -21.262 -20.155 -18.713 -18.022 -18.068 -16.686 -16.731 -16.040 -22.394 -22.757 -23.086 -20.757 -20.352 -20.345 -18.520 -18.602 -16.153 -16.233 -15.009 -20.849 -20.845 -19.595 -18.955 -22.112 -23.355 -22.055 -20.705 -20.900 -22.173 -24.024 -23.864 -23.060 -21.102 -22.173 -22.850 -19.264 -18.075 -18.278 -17.907 -16.884 -15.586 -15.595 -3.694 -3.189 -1.658 -1.048 -3.743 -3.546 -4.578 -2.333 -4.398 -2.153 -3.186 -4.723 -3.239 -3.470 -3.556 -4.797 -3.221 -5.513 -1.537 -5.194 -1.218 -3.047 -1.034 0.446 0.967 0.261 0.816 0.289 0.206 -1.535 0.845 1.886 1.112 -0.440 -0.172 0.435 -0.866 0.619 2.208 2.817 4.328 5.061 2.467 2.897 3.756 -6.325 -5.983 -6.006 -7.040 -7.077 -6.677 -6.031 -6.948 -5.656 -6.573 -5.927 -6.460 -7.202 -5.551 -5.018 -7.210 -8.003 -5.822 -7.446 -5.158 -6.782 -5.639 -4.874 -4.822 -4.105 -3.349 -4.042 -4.778 -2.633 -4.058 -5.814 -3.964 -4.982 -4.163 -5.709 -2.180 -2.700 -2.030 -4.334 -3.673 -3.605 -4.502 -4.565 -3.875 -3.014 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 -14.463 -19.810 -17.938 -16.865 -16.976 -14.455 -13.627 -18.896 -19.176 -17.938 -16.991 -20.279 -21.510 -22.596 -23.005 -23.079 -19.199 -19.523 -19.920 -20.547 -21.880 -21.241 -22.744 -23.774 -17.956 -16.800 -16.806 -17.824 -17.021 -17.004 -15.826 -18.017 -16.156 -17.479 -18.743 -15.871 -17.976 -16.238 -14.918 -19.071 -15.438 -15.679 -15.607 -15.959 -15.110 -14.158 -13.912 -12.413 -14.627 -14.883 -16.274 -13.494 -13.978 -14.295 -12.176 -12.138 -11.866 -14.429 -14.265 2.331 2.750 2.407 1.401 2.983 1.637 2.597 4.785 6.244 6.990 6.403 6.334 5.556 5.625 6.697 4.518 4.159 6.657 5.921 7.369 5.991 4.522 3.653 4.550 8.287 9.110 9.221 9.034 10.490 10.385 10.302 10.358 10.230 10.261 8.722 8.689 10.878 11.157 10.295 10.406 10.160 9.539 9.683 11.123 11.992 9.353 7.866 7.578 7.050 9.692 8.990 9.939 9.576 7.595 6.767 7.304 8.461 7.485 6.032 -4.217 -4.941 -2.685 -4.737 -5.509 -4.909 -3.781 -2.552 -2.403 -1.917 -1.429 -1.352 -1.825 -0.751 -0.352 -0.257 -1.860 -3.336 -0.423 -1.204 -2.742 -1.998 -0.576 0.432 -2.044 -1.589 -0.064 0.577 -2.211 -3.710 -4.435 -4.636 -5.737 -5.916 -2.432 -1.938 -1.890 -1.888 -4.066 -4.406 -6.541 0.515 1.991 2.369 2.418 2.341 2.094 2.153 3.172 -0.023 2.466 1.723 3.379 1.123 1.481 3.160 1.858 4.140 3.153 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 -15.690 -17.217 -17.665 -18.867 -19.319 -18.099 -16.660 -17.877 -16.861 -18.613 -18.768 -19.424 -20.647 -20.384 -19.293 -19.074 -20.853 -21.490 -21.361 -21.152 -20.337 -19.698 -22.557 -23.275 -22.230 -20.655 -23.074 -22.486 -23.000 -20.366 -19.613 -18.108 -17.410 -19.922 -19.339 -19.646 -18.466 -18.968 -18.233 -20.893 -19.964 -20.991 -19.483 -20.247 -18.026 -19.012 -17.601 -16.132 -15.721 -14.676 -15.916 -14.435 -13.563 -14.250 -18.185 -15.568 -16.214 -16.517 -14.134 7.058 11.376 12.754 12.693 11.629 13.364 13.954 10.655 13.328 12.614 14.191 13.832 13.864 13.050 13.077 14.668 14.889 13.450 12.326 11.507 10.243 9.665 11.134 12.319 12.315 12.093 10.605 10.500 12.608 9.807 8.575 8.764 7.841 8.358 7.044 5.856 6.711 4.873 5.339 10.286 7.730 8.348 9.156 5.752 7.407 3.833 9.947 10.185 9.902 9.333 11.667 12.045 11.212 13.527 10.674 9.565 11.846 12.276 11.863 2.985 2.608 2.956 3.902 4.279 1.622 0.693 2.540 3.387 1.040 1.808 4.238 5.104 6.382 6.921 3.866 5.378 4.572 6.864 8.102 7.785 8.651 8.574 8.891 6.409 8.859 7.791 9.448 9.764 6.550 6.161 6.369 6.744 4.680 4.245 4.890 3.240 4.272 3.259 5.878 6.733 4.531 4.099 5.657 2.542 4.561 6.124 6.299 7.747 8.000 5.960 6.130 5.190 5.801 5.817 5.618 4.937 6.618 7.152 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 -12.528 -13.863 -13.682 -15.054 -14.261 -13.305 -16.534 -16.184 -16.162 -15.212 -17.290 -17.132 -17.199 -17.373 -15.228 -18.254 -17.484 -16.090 -17.710 -16.348 -18.101 -17.084 -17.202 -17.240 -16.076 -15.463 -18.579 -19.725 -21.078 -22.075 -21.099 -17.955 -17.201 -18.702 -18.594 -19.598 -19.708 -15.788 -14.683 -13.332 -12.586 -14.673 -16.311 -14.896 -15.513 -13.754 -14.746 -13.005 -11.692 -11.587 -10.595 -11.672 -11.112 -9.586 -11.653 -13.620 -10.881 -12.678 -11.052 11.493 11.392 10.164 14.098 13.661 13.869 10.291 10.038 8.528 8.004 10.733 10.425 12.245 10.743 10.473 10.380 11.266 10.246 9.548 12.634 12.715 12.454 7.829 6.351 5.651 4.747 5.871 6.380 5.906 6.126 5.330 8.277 6.151 6.248 4.791 5.999 7.459 6.054 5.410 5.584 4.637 6.123 6.772 4.367 5.787 5.896 7.189 6.787 7.025 6.196 5.531 8.529 9.341 9.250 8.826 7.536 6.780 8.860 8.703 5.316 4.170 5.421 6.243 4.729 6.197 8.695 10.125 10.395 10.945 10.934 12.427 10.720 8.466 10.358 10.597 13.007 12.649 12.677 11.259 11.084 9.667 10.012 10.249 9.536 10.071 9.683 10.565 10.010 10.679 8.932 9.572 11.303 8.678 9.666 11.569 10.589 8.327 7.553 8.255 8.420 6.201 7.921 7.410 5.611 5.680 6.355 8.652 9.329 10.612 10.844 9.637 8.445 8.437 7.097 8.498 8.661 9.850 10.504 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 -11.400 -9.285 -9.187 -9.207 -11.163 -11.456 -12.716 -12.601 -12.555 -12.397 -11.543 -13.894 -13.845 -14.107 -13.536 -14.058 -13.489 -13.749 -13.699 -13.391 -11.744 -14.081 -14.685 -14.345 -13.336 -14.260 -13.251 -14.582 -13.222 -13.136 -11.763 -11.171 -14.234 -15.606 -16.689 -15.856 -13.899 -13.322 -14.148 -14.126 -15.635 -17.576 -16.329 -16.927 -16.821 -15.086 -15.838 -11.259 -9.924 -8.804 -7.871 -9.807 -8.384 -10.787 -11.763 -9.897 -10.054 -8.428 -7.916 10.374 8.217 9.812 9.660 7.896 9.556 8.663 6.224 5.424 3.936 3.258 5.675 5.104 3.745 5.935 3.217 5.407 4.048 3.528 6.764 5.759 6.738 5.195 3.103 6.984 2.169 6.048 3.572 3.430 1.988 1.682 0.653 1.783 1.882 1.997 0.626 4.001 1.371 2.541 0.809 2.756 1.471 1.566 3.039 0.700 0.536 -0.245 2.574 2.353 2.456 1.674 3.458 3.520 3.165 3.393 1.398 4.400 3.801 2.552 8.568 8.522 9.268 7.512 6.844 6.327 7.172 11.444 12.710 12.383 12.920 13.406 14.804 15.018 15.889 16.314 17.185 17.398 18.676 11.232 13.337 13.455 12.849 14.182 15.725 16.479 18.021 19.050 11.499 11.123 10.517 10.782 10.085 10.755 9.679 11.596 11.085 11.974 9.332 9.633 11.390 10.001 8.757 9.520 12.077 12.348 10.957 9.703 9.067 10.112 10.110 8.006 7.431 6.868 9.511 8.589 8.456 6.388 7.523 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 -7.808 -11.685 -10.329 -11.033 -8.881 -7.808 -7.869 -6.854 -8.074 -7.517 -9.636 -6.845 -9.128 -7.539 -9.044 -9.165 -8.331 -7.887 -9.845 -10.203 -8.805 -8.107 -7.295 -8.188 -9.334 -6.366 -5.248 -4.302 -4.628 -3.262 -8.465 -6.713 -6.931 -5.931 -4.686 -5.681 -7.653 -8.425 -7.614 -6.792 -8.616 -9.326 -10.779 -11.464 -11.186 -11.422 -10.665 -6.733 -9.374 -9.212 -7.652 -9.311 -8.814 -10.820 -11.236 -12.128 -11.815 -11.211 -10.477 4.253 2.723 2.479 4.085 3.424 3.596 2.497 1.945 4.960 6.255 4.048 3.603 5.065 5.044 2.177 1.116 1.499 0.647 2.634 1.010 0.183 2.774 3.222 3.792 4.133 4.306 3.655 4.728 5.902 4.353 3.437 2.403 4.979 4.860 2.983 3.098 3.905 4.456 5.577 5.347 3.274 3.731 4.109 4.156 5.104 6.351 4.802 3.639 4.820 2.515 2.860 2.931 4.591 5.076 3.357 3.472 6.581 7.075 3.847 7.976 7.271 6.170 6.359 10.987 12.017 13.084 13.468 12.639 11.504 10.955 11.548 12.815 13.574 13.569 14.614 15.846 16.592 13.247 14.899 14.215 16.054 17.220 18.328 18.107 16.668 15.845 15.281 15.374 14.767 15.439 17.593 16.039 17.487 16.478 15.029 19.517 20.657 21.308 22.174 21.616 22.897 22.585 23.911 24.766 24.461 25.925 19.657 20.318 21.130 21.871 23.622 23.301 22.103 21.961 24.141 23.571 25.117 26.154 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 -10.455 -7.840 -7.091 -6.127 -5.069 -8.498 -7.789 -6.529 -6.488 -5.599 -5.666 -6.716 -6.116 -7.563 -7.874 -8.593 -9.210 -9.928 -10.236 -7.341 -4.583 -5.513 -6.037 -7.084 -8.356 -9.447 -10.720 -11.266 -4.542 -4.524 -4.897 -5.656 -3.107 -2.000 -1.452 -1.522 -0.429 -0.497 0.049 -3.725 -5.240 -2.964 -3.042 -1.821 -1.942 -0.009 -0.126 0.839 -4.379 -4.696 -4.612 -5.279 -6.126 -6.406 -5.827 -7.245 -6.085 -7.503 -6.923 5.524 6.786 7.950 8.488 9.000 6.924 8.725 7.636 8.365 8.858 10.386 10.986 8.192 8.568 9.799 7.681 10.146 8.029 9.261 7.943 8.547 8.518 7.119 10.484 6.730 11.096 7.346 9.529 11.012 12.506 12.910 13.835 13.019 12.102 11.157 12.195 10.307 11.342 10.398 10.499 12.925 13.995 13.108 11.086 12.922 9.580 11.412 9.741 12.210 12.522 14.027 14.522 12.020 11.906 10.869 12.834 10.758 12.723 11.685 26.583 20.877 21.436 20.375 20.687 20.168 21.718 22.303 19.122 18.025 17.909 18.029 16.737 16.484 15.893 16.829 15.654 16.590 16.003 18.905 18.208 15.902 16.834 15.628 17.281 15.199 16.860 15.819 17.671 17.527 16.095 15.883 17.902 17.413 18.291 16.099 17.860 15.667 16.548 17.575 18.210 17.463 18.977 19.304 15.421 18.539 14.655 16.216 15.115 13.677 13.377 12.488 13.467 11.988 11.247 11.357 9.876 9.985 9.245 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 -7.179 -3.779 -4.028 -6.238 -6.822 -5.180 -7.692 -5.638 -8.150 -7.431 -3.803 -3.683 -2.711 -1.536 -3.154 -3.093 -1.759 -3.281 -4.651 -3.829 -3.992 -1.601 -1.678 -1.013 -3.226 -2.379 -1.838 -2.165 -3.351 -4.723 -4.615 -1.577 -3.129 -3.295 -5.098 -5.391 -4.810 -5.294 -1.015 -0.451 -1.483 -1.251 0.763 1.797 2.330 3.641 4.664 -0.776 -0.137 0.451 1.203 1.335 2.614 2.503 1.605 3.881 3.574 4.516 5.614 11.575 11.464 11.980 11.051 12.715 10.154 13.634 9.958 13.438 10.666 14.753 16.217 16.482 16.193 16.808 18.221 16.259 14.337 16.625 16.546 18.551 15.333 16.083 16.979 17.016 17.296 18.727 19.489 17.127 17.378 17.404 16.580 17.845 16.123 18.326 16.585 18.401 16.692 19.097 20.475 21.468 22.153 20.404 19.438 19.998 19.300 19.928 18.469 20.758 20.056 21.385 18.477 19.325 21.060 19.827 19.469 18.243 19.618 19.643 7.894 15.323 13.028 13.929 13.912 11.734 11.928 9.305 9.497 7.713 14.107 13.858 12.686 12.788 15.174 15.058 15.495 14.816 13.646 15.976 14.982 14.963 16.557 15.192 11.594 10.419 10.473 11.364 9.254 9.822 11.331 10.341 8.477 8.863 9.464 9.523 11.704 11.772 9.523 9.501 8.962 7.983 8.572 9.153 10.474 10.835 9.954 8.823 10.489 7.599 8.480 9.327 8.457 10.370 11.255 11.876 10.629 8.973 10.268 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 4.578 -2.614 -3.670 -4.604 -5.518 -4.426 -3.507 -5.191 -2.766 -3.223 -5.126 -3.310 -5.590 -4.521 -6.001 -4.367 -5.213 -5.270 -4.492 -4.529 -4.661 -6.132 -6.141 -7.275 -8.220 -7.465 -3.622 -6.198 -3.482 -4.990 -4.294 -4.083 -6.523 -6.712 -5.299 -8.076 -9.089 -6.742 -8.334 -6.202 -6.343 -6.610 -6.436 -5.013 -5.132 -3.824 -3.856 -3.187 -1.888 -3.816 -6.819 -7.154 -4.770 -4.228 -5.324 -5.941 -2.978 -3.786 -4.382 20.963 21.557 22.505 22.792 22.040 21.808 21.131 22.854 21.006 23.415 21.099 20.279 22.396 23.655 23.252 23.873 24.235 25.753 26.472 23.623 22.097 21.711 20.223 19.585 19.781 18.754 24.448 23.830 23.889 24.013 21.703 21.684 22.151 22.029 19.721 20.418 19.294 18.605 18.265 26.245 27.724 28.411 29.605 28.193 29.646 30.071 29.423 28.323 28.315 27.231 25.636 27.927 27.561 28.123 30.289 29.729 29.716 31.143 29.822 10.004 9.605 9.164 10.337 10.617 8.027 7.180 7.214 10.391 8.810 8.440 7.577 6.321 6.938 7.808 11.029 12.198 12.345 11.749 13.427 13.417 13.600 13.695 13.806 12.929 14.794 10.782 12.081 13.421 14.323 12.484 14.229 14.507 12.748 13.674 12.172 13.014 15.469 14.877 13.125 13.321 11.969 11.826 13.942 14.415 15.086 16.426 16.637 16.517 16.973 13.582 14.003 14.784 13.205 13.571 15.124 14.513 15.193 17.150 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 -1.403 -1.376 -4.811 -3.303 -7.047 -7.339 -8.771 -9.669 -7.185 -5.778 -4.807 -5.442 -3.502 -4.138 -3.167 -1.879 -7.197 -6.625 -7.373 -7.888 -5.066 -6.191 -2.752 -3.880 -1.281 -8.952 -10.303 -11.238 -11.468 -10.051 -8.783 -7.952 -10.708 -10.866 -9.923 -9.000 -8.257 -7.375 -7.308 -11.776 -12.699 -12.890 -12.204 -11.569 -13.653 -12.276 -13.817 -14.052 -14.779 -15.439 -14.936 -14.134 -12.924 -14.747 -14.356 -13.118 -15.783 -15.287 -14.654 29.152 27.471 27.237 26.388 27.665 28.275 28.837 28.218 27.129 27.138 26.280 28.015 26.301 28.035 27.179 27.202 26.707 29.054 26.187 27.259 25.602 28.676 25.640 28.712 27.346 29.997 30.614 29.785 30.103 31.997 31.852 30.831 30.710 32.279 32.728 31.510 32.793 30.242 31.309 28.723 27.855 26.524 25.557 28.495 28.350 27.667 26.469 25.199 24.195 24.572 25.585 26.423 26.271 27.206 27.263 24.788 26.156 24.688 22.921 16.264 16.677 17.071 17.133 10.979 9.649 9.640 10.176 8.645 8.095 8.628 7.057 8.122 6.551 7.084 6.589 11.113 9.433 9.140 7.836 9.428 6.647 8.533 5.749 7.327 9.040 8.995 8.112 6.960 8.398 7.623 8.353 9.990 7.745 9.181 6.620 7.590 7.653 9.074 8.654 7.868 8.601 8.331 9.585 7.759 6.893 9.526 10.279 9.384 8.440 11.468 12.469 12.512 13.176 9.725 10.629 11.116 11.957 9.686 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 -15.318 -14.760 -14.130 -16.823 -17.568 -17.341 -14.111 -15.155 -16.996 -17.985 -16.882 -18.364 -16.700 -18.347 -17.341 -14.984 -14.468 -12.979 -12.505 -15.319 -15.010 -15.998 -15.544 -16.658 -15.495 -14.611 -15.100 -16.365 -15.100 -14.004 -16.037 -16.979 -14.636 -15.387 -17.574 -16.593 -16.582 -12.252 -10.800 -10.264 -9.493 -10.140 -8.964 -9.475 -9.731 -9.422 -8.201 -10.333 -12.664 -10.639 -10.864 -9.780 -8.276 -8.455 -8.723 -10.390 -10.130 -7.503 -7.962 21.837 21.797 20.832 22.144 21.001 22.288 22.669 20.882 23.060 20.334 20.454 21.409 21.737 21.899 23.332 22.828 22.841 23.214 23.949 23.893 25.307 26.307 27.743 28.364 23.591 21.874 23.848 23.678 25.324 25.582 26.164 26.144 27.732 28.289 28.048 29.400 28.084 22.710 23.021 22.572 23.266 22.235 23.037 24.076 23.313 23.836 23.745 24.449 22.129 24.073 22.056 21.291 22.367 23.542 24.835 24.524 22.418 23.274 24.148 8.879 7.451 7.056 8.861 8.162 10.297 10.458 9.355 8.322 8.903 7.532 7.557 10.969 10.358 10.575 6.676 5.276 5.261 6.105 4.539 5.056 4.446 4.755 5.532 7.016 4.821 3.482 4.695 6.133 4.775 3.376 4.866 5.344 3.837 5.154 5.458 6.530 4.301 4.204 2.844 2.209 5.337 5.900 6.903 8.156 9.312 9.762 10.017 3.636 4.340 6.120 4.957 6.394 5.092 7.070 6.549 8.113 9.222 10.645 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 -11.269 -10.095 -10.674 -10.202 -10.010 -10.126 -11.297 -10.936 -9.263 -9.718 -9.519 -10.795 -10.758 -9.213 -7.885 -9.105 -7.698 -9.631 -8.687 -10.002 -7.075 -7.889 -8.395 -10.071 -8.772 -8.062 -6.649 -8.250 -11.915 -13.203 -13.528 -14.018 -14.266 -13.887 -14.360 -11.905 -13.140 -15.223 -14.783 -13.260 -13.351 -13.404 -15.101 -14.649 -13.259 -13.546 -12.722 -13.206 -13.174 -14.181 -15.557 -16.527 -15.617 -12.867 -14.596 -12.183 -13.190 -14.245 -13.860 24.520 24.849 21.414 20.904 19.387 18.699 20.879 21.139 21.371 18.860 17.379 16.638 15.713 17.138 17.803 15.636 17.777 19.436 17.060 17.563 17.267 18.827 15.189 15.172 15.488 18.700 17.663 16.947 17.039 16.364 16.549 15.646 17.027 16.833 18.528 17.779 15.314 16.562 16.808 17.651 15.902 18.996 18.975 18.673 17.710 17.969 17.046 16.576 19.433 20.338 20.187 20.055 20.207 18.415 17.830 19.619 19.640 20.058 21.366 9.673 10.902 2.397 1.078 1.147 0.153 2.931 0.320 0.825 2.312 2.440 2.021 1.231 3.928 4.287 4.216 5.805 3.101 1.837 4.530 3.813 3.944 3.536 4.083 5.233 6.230 6.036 6.222 2.556 2.212 0.724 0.073 3.105 4.576 2.805 3.195 2.445 2.921 5.179 4.897 4.690 2.981 3.450 1.776 0.188 -1.256 -2.160 -3.174 -1.496 -0.784 -1.439 -0.711 -2.658 0.739 -1.446 -1.106 -2.555 0.258 -0.862 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 -11.482 -10.634 -11.261 -11.265 -9.288 -8.543 -7.315 -7.373 -6.196 -11.109 -10.496 -9.457 -8.691 -8.230 -9.192 -6.147 -5.404 -11.791 -12.423 -13.863 -14.387 -12.418 -10.734 -11.775 -11.851 -13.041 -12.818 -14.504 -15.925 -16.063 -16.817 -16.307 -17.445 -14.052 -16.560 -15.417 -16.786 -15.363 -15.485 -14.842 -15.375 -14.742 -15.351 -14.816 -14.773 -16.522 -13.709 -16.290 -14.425 -14.232 -15.845 -13.706 -13.023 -12.732 -12.403 -11.723 -12.029 -13.301 -13.630 16.790 15.904 14.516 13.921 15.794 17.127 17.061 16.500 17.606 17.186 16.345 15.529 15.028 17.313 17.921 18.054 17.566 14.000 12.648 12.765 11.863 12.138 12.129 14.502 11.985 12.782 11.135 13.870 14.063 13.989 13.186 15.466 15.359 14.571 13.328 15.996 16.007 14.830 14.813 13.549 12.928 16.064 17.218 16.149 15.479 14.870 16.013 17.185 15.239 16.990 16.277 13.166 11.943 11.003 11.441 12.443 13.233 13.685 11.449 -1.815 -2.678 -2.799 -3.861 -1.958 -2.023 -1.112 -0.035 -1.503 -0.999 -3.652 -0.924 -2.430 -3.040 -1.695 -2.373 -0.927 -1.723 -1.771 -2.280 -2.903 -0.322 0.366 -0.882 -2.399 0.281 -0.298 -1.998 -2.435 -3.964 -4.481 -1.939 -0.530 -1.482 -1.972 -1.637 -2.741 -4.687 -6.181 -6.757 -7.658 -6.662 -6.100 -8.190 -4.249 -6.471 -6.357 -6.300 -8.620 -8.533 -8.493 -6.241 -6.748 -5.582 -4.496 -7.378 -8.520 -5.515 -7.491 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 -11.182 -11.114 -12.198 -12.853 -12.584 -11.117 -10.221 -12.887 -14.361 -12.604 -14.588 -13.121 -13.232 -12.260 -14.979 -14.623 -13.352 -12.631 -11.627 -14.148 -15.649 -14.129 -10.871 -9.464 -8.819 -9.492 -9.559 -9.529 -11.615 -8.907 -10.481 -8.721 -7.528 -6.848 -6.680 -6.382 -5.488 -4.643 -7.011 -7.410 -5.042 -5.620 -5.093 -6.879 -6.752 -5.335 -5.148 -7.027 -6.924 -8.125 -6.907 -7.124 -7.485 -8.020 -6.302 -6.012 -8.497 -8.908 -7.818 13.044 11.596 14.130 9.718 8.756 8.857 8.712 7.368 7.297 6.296 6.058 9.391 8.957 7.194 7.234 8.182 5.520 6.746 5.869 6.217 5.884 5.199 9.099 9.201 7.817 6.811 9.742 11.552 9.206 9.887 9.408 9.384 7.757 6.430 5.825 6.508 6.715 7.326 8.581 5.760 5.793 7.374 8.103 4.539 3.840 4.017 4.184 2.363 1.533 1.834 0.045 4.028 4.213 2.262 2.005 1.789 0.914 2.304 2.499 -6.666 -7.667 -8.224 -5.794 -4.685 -4.265 -5.075 -5.263 -5.677 -4.201 -6.547 -6.678 -3.846 -6.125 -4.792 -6.236 -4.261 -3.219 -4.374 -7.521 -6.657 -6.081 -3.004 -2.524 -2.558 -2.431 -1.097 -1.151 -2.374 -3.144 -0.645 -0.517 -2.752 -2.825 -1.429 -0.468 -3.459 -2.496 -2.870 -3.456 -3.790 -4.307 -2.157 -1.327 -0.014 0.550 1.740 -0.324 0.958 1.865 0.597 -2.124 0.679 -0.738 -1.039 1.478 2.292 1.287 2.659 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 -7.800 -6.868 -6.038 -4.340 -2.924 -2.714 -2.063 -2.079 -0.612 0.003 0.137 1.368 1.501 2.119 3.469 -4.524 -2.664 -2.296 -2.321 -0.576 -0.338 1.841 2.078 3.750 -3.267 -3.101 -3.832 -3.347 -3.728 -2.846 -3.489 -4.198 -3.268 -3.794 -2.054 -4.708 -3.818 -1.870 -2.744 -2.695 -3.674 -4.997 -5.770 -4.965 -4.900 -7.042 -7.921 -9.127 -8.408 -5.360 -6.023 -6.775 -7.588 -7.341 -9.088 -9.101 -10.042 -8.328 -9.439 -0.202 -0.545 -0.167 3.956 4.090 5.428 5.486 4.035 4.074 5.293 2.891 5.330 2.927 4.148 4.192 3.802 3.273 3.124 4.879 6.204 1.951 6.271 2.014 3.314 6.498 7.823 7.813 8.336 8.852 9.024 10.043 10.928 9.957 6.428 8.043 8.511 9.800 9.378 8.078 9.245 10.607 7.217 7.164 6.433 6.865 6.383 7.207 6.367 8.474 6.802 8.157 5.451 6.179 7.488 5.392 6.251 6.863 8.338 8.664 0.043 1.501 -0.009 -0.298 0.177 0.899 1.928 -1.091 -0.740 -0.432 -0.739 -0.122 -0.427 -0.118 0.185 -1.250 0.818 -1.629 -1.706 -0.432 -0.977 0.117 -0.426 0.457 0.381 1.056 2.398 3.383 0.112 -1.126 -2.069 -1.633 -3.352 -0.442 1.200 -0.189 0.621 -0.825 -1.634 -3.704 -3.963 2.441 3.719 4.800 5.935 3.384 2.437 1.986 3.155 1.630 4.046 2.907 4.292 1.569 2.452 0.913 2.270 4.224 2.893 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 -7.801 -4.353 -3.546 -2.408 -2.126 -2.976 -4.093 -3.511 -3.617 -2.964 -4.422 -4.178 -2.537 -2.219 -4.532 -4.851 -1.749 -0.615 -1.114 -0.468 -0.013 1.232 2.229 1.214 -1.997 0.126 0.258 -0.737 0.408 2.005 -2.247 -2.773 -3.005 -2.716 -4.095 -3.824 -4.424 -2.969 -4.170 -2.716 -3.315 -3.058 -2.742 -2.087 -4.640 -4.677 -5.083 -2.506 -4.633 -2.057 -3.804 -3.512 -3.745 -2.504 -2.419 -4.942 -5.503 -3.728 -3.985 9.314 5.329 4.561 5.423 5.407 3.362 2.363 1.171 1.161 0.291 5.009 4.216 3.704 2.880 2.019 2.839 6.163 7.022 8.126 8.457 7.630 8.439 7.885 9.736 6.146 6.420 6.840 8.281 10.182 10.264 8.710 9.809 9.310 10.004 10.232 11.111 10.815 12.217 11.622 13.024 12.728 13.525 8.434 10.641 9.353 10.777 9.964 12.447 11.393 13.875 13.462 8.112 7.571 6.817 6.462 6.626 6.161 7.567 8.375 2.853 4.450 5.451 6.005 7.189 4.688 4.382 3.619 2.404 4.264 3.527 6.254 3.761 5.288 5.308 3.778 5.152 5.616 6.551 7.527 4.348 4.717 5.136 4.584 4.201 6.117 3.663 3.881 4.250 4.819 6.251 7.118 8.546 9.504 6.479 5.274 4.044 5.386 2.927 4.270 3.039 1.938 5.450 7.121 6.167 7.202 3.955 6.334 1.979 4.358 1.336 8.699 10.072 10.571 11.732 9.948 11.606 7.914 10.749 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 10 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 -5.743 -4.651 -1.537 -0.304 0.491 0.162 0.516 0.142 -0.439 0.463 1.414 -1.619 -0.569 0.313 1.568 0.939 0.231 7.126 5.740 6.574 5.849 6.714 7.882 5.596 4.238 3.402 3.976 6.194 6.874 4.909 6.375 5.600 4.645 3.109 9.423 9.405 9.712 10.160 11.140 11.269 8.891 8.291 8.956 7.053 11.743 8.780 10.619 8.171 9.138 6.519 6.660 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H N C C O C C O N O H H H H H H -18.353 -17.735 -18.391 -19.448 -18.014 -17.331 -16.022 -18.004 -15.386 -17.368 -16.059 -18.010 -19.388 -18.091 -16.672 -17.635 -19.079 -15.502 -19.014 -14.376 -17.887 -15.568 -17.772 -18.340 -17.280 -16.094 -18.777 -19.829 -17.570 -16.935 -19.190 -19.197 -19.337 -20.424 -20.468 -16.760 -17.254 -17.848 -17.708 -5.307 -4.809 -4.387 -5.807 -3.004 -5.727 -2.777 -6.286 -5.032 -7.165 -4.236 -8.250 -4.554 -8.631 -3.178 -8.873 -3.815 -9.635 -2.439 -9.878 -2.757 -10.259 -6.274 -4.970 -5.283 -4.911 -5.004 -3.849 -4.312 -5.645 -6.044 -7.167 -5.045 -7.345 -5.370 -8.150 -2.933 -8.579 -4.060 -9.929 -1.624 -10.359 -2.187 -11.034 -2.083 -5.033 -0.721 -4.901 0.336 -5.235 0.072 -5.196 -0.612 -3.436 -1.682 -3.128 -0.817 -2.511 -2.287 -4.591 -0.615 -5.545 0.362 -3.265 -2.595 -2.829 -1.866 -4.011 -1.338 -2.328 -0.178 -2.829 -1.849 -2.555 -0.569 -1.497 1.529 -5.555 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 -16.745 -17.407 -17.222 -16.419 -15.278 -14.472 -15.170 -18.671 -15.853 -17.295 -16.123 -15.817 -14.442 -18.180 -18.878 -17.930 -16.924 -20.047 -20.952 -21.709 -21.365 -22.735 -18.301 -19.245 -19.663 -20.620 -20.347 -21.659 -23.014 -23.227 -18.252 -17.386 -17.623 -18.742 -17.823 -17.491 -16.186 -18.285 -16.233 -17.488 -19.074 -16.347 -18.888 -17.305 -15.377 -19.364 -15.361 -16.582 -16.747 -16.695 -15.638 -15.575 -15.683 -14.902 -15.107 -15.698 -17.675 -14.646 -15.603 2.622 3.975 4.916 2.440 1.435 1.262 0.765 1.709 2.531 2.076 3.389 0.908 0.119 4.065 5.344 6.285 5.868 4.956 3.946 4.645 4.502 5.399 3.283 5.812 4.523 5.839 3.148 3.536 5.513 5.850 7.548 8.535 8.448 8.276 9.902 10.008 9.989 10.141 10.108 10.204 7.846 8.363 10.017 10.678 9.904 10.191 10.124 8.571 8.503 9.908 10.486 7.660 6.254 6.184 5.247 8.711 8.023 8.113 7.604 -5.889 -5.649 -6.397 -7.373 -7.537 -6.644 -8.652 -5.571 -5.294 -7.890 -7.794 -9.375 -8.768 -4.604 -4.280 -3.536 -2.993 -3.375 -4.089 -5.220 -6.377 -4.934 -4.028 -5.179 -2.466 -3.134 -4.498 -3.385 -4.001 -5.651 -3.505 -2.792 -1.281 -0.833 -3.320 -4.783 -5.249 -5.896 -6.589 -7.035 -3.944 -3.023 -3.183 -2.778 -4.703 -5.888 -7.226 -0.494 0.983 1.580 1.746 1.482 0.898 -0.415 1.892 -0.875 1.227 1.167 2.559 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 -16.722 -14.033 -15.532 -14.589 -14.282 -14.760 -15.874 -17.837 -17.891 -19.075 -19.676 -18.102 -16.636 -18.668 -16.966 -18.958 -18.276 -19.446 -20.631 -20.446 -19.347 -18.979 -20.705 -21.530 -21.509 -21.396 -20.753 -20.130 -22.833 -22.815 -22.384 -20.823 -23.316 -23.375 -23.389 -20.915 -20.329 -18.799 -18.192 -20.758 -20.276 -19.029 -20.866 -18.910 -20.002 -21.430 -20.737 -21.835 -20.332 -18.356 -21.852 -18.037 -18.174 -16.679 -16.212 -15.250 -16.307 -14.785 -14.103 6.023 6.822 6.516 5.166 5.698 4.374 4.960 10.458 11.835 11.941 10.950 12.768 12.752 9.961 12.074 12.434 13.773 13.142 13.337 12.527 12.403 13.924 14.385 13.024 11.988 11.197 9.828 9.256 11.028 10.454 12.109 11.745 11.990 10.385 10.979 9.293 7.948 7.979 7.055 7.643 6.273 6.062 5.035 4.743 4.071 9.770 7.204 7.678 8.380 6.748 4.840 4.283 9.026 9.110 9.083 8.419 10.441 10.638 9.519 0.712 -0.350 -1.226 -0.594 2.423 1.360 2.596 1.896 2.477 3.442 3.811 1.278 0.216 1.745 2.978 0.711 1.629 3.809 4.700 5.991 6.498 3.449 4.955 4.193 6.528 7.794 7.537 8.412 8.290 9.591 6.102 8.523 8.333 7.609 10.154 6.353 6.046 6.160 6.670 4.607 4.209 3.643 4.287 3.404 3.778 5.671 6.712 4.538 3.942 3.451 4.682 2.963 5.684 5.762 7.222 7.559 5.098 5.118 4.324 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 -14.442 -18.687 -16.234 -16.650 -16.780 -14.434 -14.111 -13.082 -14.633 -13.386 -15.008 -14.689 -16.885 -16.479 -16.556 -15.641 -17.485 -17.266 -17.293 -17.657 -15.480 -18.489 -16.245 -17.936 -17.465 -17.548 -17.933 -16.262 -17.640 -17.789 -16.667 -16.105 -19.151 -19.418 -20.782 -21.422 -21.166 -18.350 -17.772 -19.925 -19.152 -18.641 -19.412 -16.340 -15.255 -13.928 -13.160 -15.176 -16.813 -15.507 -15.196 -16.017 -14.257 -13.655 -12.372 -12.289 -11.265 -12.403 -12.255 11.988 9.755 8.293 10.433 11.252 10.619 8.609 9.800 9.360 12.184 12.769 11.966 9.802 9.819 8.397 7.924 10.753 10.744 12.176 10.327 10.210 10.420 10.467 10.029 11.728 12.885 12.330 12.316 7.715 6.315 5.448 4.607 5.840 4.411 3.915 4.633 2.822 8.122 6.296 6.499 5.854 3.756 4.397 5.659 4.865 5.102 4.185 5.376 6.343 3.820 6.456 5.001 5.034 6.328 6.623 5.820 5.245 8.123 8.918 4.484 5.275 5.213 4.076 5.630 6.140 4.905 4.111 3.398 4.602 4.970 3.433 8.089 9.531 10.096 10.746 10.220 11.738 9.690 7.791 9.635 10.001 11.953 12.194 12.137 10.463 8.834 9.399 9.836 10.332 9.758 10.434 9.817 10.307 9.800 9.046 10.184 9.302 11.406 10.186 8.737 9.937 11.386 8.508 7.865 8.588 8.801 6.425 7.995 7.870 6.425 5.862 5.971 8.970 9.682 10.981 11.295 9.988 8.692 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 -12.503 -10.838 -14.293 -11.531 -13.343 -11.590 -12.974 -11.866 -13.537 -12.278 -10.144 -10.571 -10.799 -13.358 -13.336 -13.097 -12.244 -14.721 -14.864 -13.899 -15.966 -14.037 -16.103 -15.138 -15.273 -14.171 -12.577 -15.481 -14.842 -13.049 -16.711 -13.293 -16.953 -15.312 -13.850 -13.688 -12.367 -11.701 -14.880 -16.171 -17.380 -16.176 -14.532 -13.734 -14.917 -14.773 -16.227 -17.657 -18.208 -17.128 -17.194 -15.715 -15.622 -11.993 -10.720 -9.508 -8.592 -10.757 -9.408 10.402 8.735 7.050 6.396 8.374 8.370 8.564 10.724 10.549 10.980 8.641 9.592 7.843 5.779 5.011 3.524 2.902 5.220 6.651 7.215 7.411 8.539 8.736 9.299 10.605 6.252 5.400 5.007 4.555 6.629 6.976 8.974 9.322 10.599 2.954 1.506 1.246 0.257 1.155 1.264 1.058 0.195 3.479 0.930 1.840 0.147 2.244 2.001 0.677 0.351 -0.092 0.592 -0.669 2.116 1.912 2.104 1.303 2.962 3.037 8.974 8.144 8.788 9.047 10.459 10.654 7.966 9.786 9.248 8.090 8.966 7.543 7.536 11.735 13.018 12.745 13.349 13.639 14.105 14.948 13.696 15.381 14.129 14.972 15.400 11.457 13.677 12.900 14.480 15.264 13.045 16.032 13.812 16.359 11.842 11.523 10.789 11.032 10.638 11.456 10.542 12.551 11.379 12.421 9.814 10.268 11.908 10.094 11.121 9.765 12.770 13.443 12.214 9.883 9.121 10.045 10.046 8.003 7.274 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 -11.850 -12.553 -10.703 -10.982 -8.967 -8.748 -9.561 -11.515 -12.057 -12.748 -9.500 -8.347 -8.365 -7.338 -8.545 -8.229 -10.252 -7.422 -9.553 -7.861 -9.532 -9.640 -8.973 -8.490 -10.340 -10.683 -9.153 -8.944 -8.310 -9.053 -9.080 -6.879 -6.070 -4.588 -3.831 -4.232 -9.339 -8.298 -6.423 -6.895 -6.459 -6.159 -9.652 -10.396 -9.443 -9.783 -10.973 -11.891 -12.453 -13.390 -13.536 -12.633 -14.585 -9.610 -11.193 -11.537 -10.167 -11.329 -12.706 2.586 2.899 0.933 3.918 2.053 3.705 3.409 1.753 3.431 2.308 3.151 3.383 2.349 1.832 4.787 6.006 3.778 3.333 4.885 4.949 2.037 1.030 1.553 0.783 2.459 0.829 0.122 2.850 3.411 4.664 5.676 3.754 4.163 4.346 4.730 4.098 3.448 2.670 2.890 4.572 5.093 3.395 4.598 5.774 6.954 8.094 5.306 6.390 5.925 4.816 3.815 2.875 3.757 3.770 6.050 4.397 5.119 7.302 6.570 6.998 9.701 8.690 8.433 7.230 7.808 6.271 6.398 6.358 7.530 10.832 11.757 12.885 13.284 12.313 11.012 10.816 11.219 12.662 13.132 13.390 14.480 15.754 16.564 13.041 14.677 14.170 15.942 17.168 17.641 16.966 16.753 17.989 17.624 18.500 16.481 15.285 17.943 16.292 16.048 18.379 18.743 18.804 19.345 19.564 19.310 20.685 21.257 22.603 22.269 23.095 23.148 23.871 19.322 18.678 20.536 21.379 21.396 20.572 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 -11.654 -12.988 -13.896 -11.828 -12.745 -15.276 -14.697 -8.257 -7.276 -6.383 -5.174 -8.017 -7.811 -6.660 -6.967 -6.149 -5.665 -6.336 -7.092 -8.216 -8.015 -9.453 -9.046 -10.484 -10.281 -7.941 -5.307 -6.531 -7.511 -7.062 -9.610 -8.888 -11.436 -11.076 -4.513 -4.005 -4.691 -5.489 -2.496 -1.831 -1.936 -1.103 -1.312 -0.481 -0.585 -3.986 -4.179 -2.330 -2.062 -2.498 -1.023 -1.392 0.080 -0.104 -4.378 -4.982 -5.041 -5.886 -6.387 5.567 6.728 4.837 2.921 2.108 4.479 2.990 6.683 7.778 8.000 8.079 5.756 8.690 7.510 8.113 8.345 9.803 10.689 8.044 9.061 10.277 8.787 11.220 9.732 10.949 8.054 7.671 8.082 7.056 10.487 7.848 12.158 9.522 11.677 10.061 11.458 12.220 13.107 11.348 10.519 10.889 9.378 10.117 8.606 8.975 9.342 11.947 10.881 12.337 11.769 9.094 10.402 7.726 8.379 11.868 12.541 14.067 14.725 11.954 23.239 23.086 21.430 22.556 23.780 23.832 24.503 20.049 20.311 19.088 19.203 20.255 20.533 21.156 17.923 16.693 16.663 17.159 15.513 15.455 14.793 16.052 14.729 15.989 15.327 17.860 16.672 14.591 15.635 14.336 16.562 14.217 16.452 15.278 16.092 16.042 14.903 15.131 15.777 16.850 18.195 16.492 19.183 17.478 18.824 15.701 16.982 14.820 15.772 18.472 15.453 20.222 17.201 19.586 13.675 12.476 12.642 12.063 12.345 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 -6.881 -6.334 -7.884 -6.786 -8.337 -7.788 -8.234 -3.734 -4.410 -6.355 -7.054 -5.560 -8.308 -6.363 -9.111 -8.601 -4.147 -4.147 -3.399 -2.208 -3.406 -2.122 -4.200 -3.475 -5.153 -3.295 -1.519 -3.647 -5.158 -4.355 -4.110 -3.467 -2.847 -2.873 -4.623 -5.864 -5.545 -2.726 -4.494 -4.683 -6.183 -6.648 -5.742 -6.115 -2.295 -1.677 -2.765 -2.579 -1.038 -0.210 0.630 -0.284 0.616 -2.289 -0.924 -0.399 -1.813 -0.872 0.443 12.158 11.402 13.098 11.586 13.281 12.525 12.707 11.145 12.295 10.897 12.448 10.677 13.680 11.002 14.006 11.875 14.632 16.108 16.771 16.576 16.352 15.748 15.754 14.087 16.469 17.414 16.285 14.932 15.398 16.513 17.527 18.189 19.521 19.881 18.409 18.450 17.839 17.546 19.346 17.592 19.475 17.882 18.550 16.937 20.254 21.565 22.522 23.265 22.070 23.323 23.677 24.142 24.297 19.941 21.431 21.302 22.310 24.145 23.137 10.933 9.889 10.664 8.578 9.352 8.309 7.015 13.536 11.596 12.563 13.036 10.096 11.469 7.774 9.144 6.708 13.418 13.606 12.437 12.293 14.925 14.866 16.093 13.866 13.678 15.080 15.385 16.521 15.741 16.847 11.626 10.473 10.899 12.061 9.503 10.347 11.692 10.026 8.978 8.802 10.477 9.871 12.483 11.843 9.966 10.312 10.799 11.744 9.014 9.304 8.075 6.939 5.761 9.040 11.067 8.605 8.301 9.537 10.143 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 1.321 1.182 -1.045 -0.737 1.223 0.042 1.210 -3.910 -5.048 -4.597 -4.968 -5.526 -5.858 -6.759 -4.029 -5.844 -4.738 -5.355 -6.527 -7.575 -7.046 -3.814 -3.341 -2.823 -2.618 -4.583 -4.992 -6.236 -6.849 -6.477 -5.262 -7.325 -3.545 -2.577 -5.390 -4.363 -4.181 -5.209 -6.919 -5.959 -7.533 -4.614 -4.978 -8.258 -7.040 -2.620 -2.123 -3.110 -2.722 -2.013 -0.887 0.467 1.474 2.696 2.912 3.702 -2.797 -1.152 -2.946 24.467 22.805 23.399 25.090 25.130 24.420 23.450 22.492 23.377 24.834 25.497 22.798 21.428 23.562 21.871 23.319 22.885 20.916 24.048 22.870 24.306 25.338 26.761 27.113 26.251 27.589 27.322 28.144 27.433 27.719 27.451 28.264 24.782 26.943 27.308 28.639 27.604 26.273 28.162 29.147 26.749 27.024 27.673 28.462 28.482 28.378 28.816 28.399 28.012 30.337 30.676 30.465 30.545 30.137 28.957 30.907 29.043 28.396 30.748 8.329 7.755 6.740 7.185 5.896 4.901 5.664 10.164 10.575 10.750 11.699 11.910 11.734 12.403 9.416 9.850 12.642 12.372 13.340 12.551 11.674 9.826 9.904 11.307 12.140 9.574 8.126 7.778 6.620 5.402 5.008 4.573 9.065 9.165 10.235 9.697 7.471 8.001 8.617 7.493 6.774 5.639 4.076 4.870 3.639 11.563 12.901 13.998 15.083 12.806 11.831 12.515 11.419 11.628 12.144 11.318 10.869 13.087 12.445 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 -1.785 -0.957 -0.975 0.641 0.506 1.220 2.141 3.849 3.537 4.638 -4.385 -5.420 -6.678 -6.958 -5.711 -6.371 -7.670 -5.691 -8.291 -6.312 -7.612 -8.225 -4.664 -5.040 -4.787 -6.366 -8.194 -4.689 -9.293 -5.790 -8.862 -7.398 -8.609 -9.798 -10.702 -8.851 -8.202 -7.169 -8.421 -9.912 -8.398 -8.948 -7.720 -7.329 -6.173 -9.806 -10.940 -12.228 -13.307 -9.068 -11.047 -10.744 -12.114 -13.318 -12.906 -11.734 -13.857 -14.487 -14.188 30.748 30.035 31.703 31.244 29.495 30.900 28.366 28.646 31.810 30.596 28.482 28.101 27.587 28.015 29.394 29.077 29.532 28.321 29.232 28.022 28.476 28.178 28.801 27.359 29.924 30.003 30.115 27.970 29.583 27.438 27.477 26.671 26.114 27.065 26.823 24.808 24.982 26.078 25.907 24.639 23.983 25.256 24.062 26.810 25.670 28.138 29.106 28.408 28.722 28.301 29.454 29.944 27.461 26.726 25.342 25.062 27.575 28.855 29.913 13.777 10.964 11.526 13.245 12.984 10.541 12.379 12.304 10.920 11.478 13.715 14.723 13.998 12.895 15.479 16.798 17.053 17.762 18.271 18.981 19.235 20.434 12.831 15.397 15.656 14.889 16.310 17.566 18.468 19.724 20.275 14.620 13.977 14.129 14.906 14.728 16.065 15.948 12.936 14.845 14.204 16.798 16.359 16.721 16.008 13.380 13.458 13.013 13.477 12.756 14.476 12.807 12.115 11.620 11.111 10.940 10.466 11.014 10.486 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 -15.265 -11.230 -14.060 -13.045 -14.602 -13.859 -13.523 -13.221 -14.084 -14.765 -14.522 -15.053 -14.790 -12.680 -15.613 -14.183 -15.441 -13.769 -14.280 -16.010 -15.070 -11.994 -11.603 -11.867 -11.106 -10.103 -9.512 -8.034 -7.352 -5.921 -11.322 -12.137 -9.963 -9.593 -9.603 -10.041 -7.953 -7.550 -7.452 -7.772 -5.391 -5.524 -5.848 -12.924 -13.232 -12.561 -12.920 -14.754 -15.402 -16.920 -17.358 -17.809 -16.977 -19.093 -13.500 -12.903 -15.091 -15.037 -15.021 28.755 27.231 26.642 27.831 27.013 24.474 23.107 23.156 23.438 22.255 20.816 22.259 24.719 22.719 22.665 20.820 20.253 20.359 21.707 21.795 23.277 22.893 22.930 21.576 20.639 23.256 23.222 23.615 23.296 23.652 22.677 23.714 24.241 22.531 22.224 23.918 24.673 23.061 22.243 23.896 23.491 23.060 24.654 21.482 20.226 20.232 19.462 20.197 20.017 19.908 21.244 22.131 22.909 22.240 22.246 19.384 21.125 19.374 19.118 11.950 11.762 12.398 9.801 9.923 10.873 10.380 8.878 8.069 10.665 10.202 12.170 11.022 10.921 10.134 9.177 10.276 10.828 12.685 12.355 12.530 8.511 7.069 6.393 6.546 7.098 5.685 5.752 4.419 4.628 9.191 6.556 7.517 7.714 5.281 5.052 5.952 6.542 4.191 3.627 3.749 5.387 4.896 5.623 4.908 3.533 2.676 4.761 6.135 5.975 5.486 6.331 6.967 6.540 5.492 5.485 4.321 4.122 6.598 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 -15.169 -17.165 -17.384 -17.308 -15.993 -17.322 -19.731 -19.439 -11.604 -10.939 -10.289 -10.373 -11.330 -11.676 -10.181 -9.659 -9.022 -10.113 -10.030 -8.114 -8.932 -7.069 -8.022 -9.619 -8.426 -7.608 -9.353 -9.724 -6.754 -7.497 -6.216 -8.404 -7.024 -7.995 -11.149 -12.269 -12.982 -13.260 -13.188 -14.495 -12.476 -11.199 -11.898 -13.411 -14.885 -14.303 -15.216 -12.732 -12.786 -11.408 -13.266 -13.952 -13.111 -13.636 -14.071 -14.768 -14.887 -15.249 -14.621 20.869 19.142 19.691 21.457 22.826 23.589 21.643 22.920 21.106 21.147 19.793 19.272 21.735 21.361 21.916 19.213 17.880 16.810 15.924 17.651 17.637 18.769 17.254 19.648 17.896 16.704 18.614 16.912 18.904 19.690 18.503 17.689 17.623 16.179 16.908 15.921 16.127 15.194 16.246 15.447 15.895 17.648 14.920 17.295 15.276 14.499 16.004 14.886 16.581 15.969 17.360 17.692 17.225 16.895 19.222 19.700 21.233 21.774 21.839 6.757 5.251 6.925 4.531 6.808 7.614 6.053 7.187 3.300 1.963 1.684 0.587 3.995 1.201 1.960 2.675 2.471 2.348 1.518 3.692 4.993 3.764 6.162 3.550 1.573 3.578 5.171 4.915 4.788 3.396 3.158 7.073 5.978 6.261 3.144 3.052 1.712 0.982 4.234 4.139 5.542 3.785 3.136 4.220 5.131 3.659 3.559 5.832 6.317 5.402 1.397 0.115 -1.079 -2.126 0.118 -1.162 -1.160 -2.191 -0.132 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 -13.023 -14.931 -14.648 -13.085 -14.193 -15.755 -11.809 -10.924 -11.237 -11.259 -9.495 -8.494 -7.066 -6.855 -6.066 -11.414 -11.047 -9.304 -9.382 -8.685 -8.607 -6.234 -5.148 -11.486 -11.804 -13.247 -13.596 -11.628 -9.877 -11.467 -11.119 -12.204 -11.975 -14.086 -15.499 -15.529 -16.270 -16.231 -16.151 -13.785 -15.946 -15.766 -17.264 -14.718 -14.682 -13.952 -14.354 -13.908 -12.612 -14.651 -14.128 -15.682 -13.817 -12.138 -13.943 -15.374 -15.158 -12.888 -12.125 18.088 17.247 19.534 19.658 19.386 19.267 17.217 16.797 15.356 15.041 16.904 16.508 16.617 16.669 16.653 17.505 17.465 17.921 16.241 15.490 17.169 16.610 16.724 14.484 13.068 12.965 12.037 12.268 12.238 14.761 12.711 12.728 11.257 13.915 13.871 14.131 13.503 14.990 14.700 14.657 12.916 15.938 15.013 15.049 15.355 14.236 13.830 16.671 16.502 17.778 15.534 15.480 16.947 17.332 18.364 17.339 18.416 13.731 12.628 2.022 0.090 0.977 0.173 -2.020 -1.214 -0.933 -2.066 -2.484 -3.659 -1.522 -2.613 -2.071 -0.875 -2.909 -0.083 -2.904 -1.210 -0.676 -2.923 -3.459 -3.874 -2.574 -1.539 -1.897 -2.407 -3.112 -0.605 -0.133 -0.599 -2.649 0.184 -0.760 -2.066 -2.550 -4.057 -4.790 -1.798 -0.009 -1.503 -2.328 -2.027 -2.111 -4.523 -5.986 -6.735 -7.809 -6.098 -5.539 -5.344 -3.908 -6.371 -7.136 -5.631 -4.776 -4.672 -6.052 -6.165 -6.823 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 -11.881 -11.687 -10.805 -10.089 -12.594 -12.663 -10.213 -11.010 -9.151 -11.896 -11.680 -10.239 -9.288 -11.968 -13.413 -11.779 -13.631 -12.059 -12.374 -11.289 -14.091 -13.601 -12.626 -10.877 -11.703 -12.698 -14.361 -13.990 -10.082 -8.715 -8.235 -9.031 -8.876 -8.915 -10.869 -8.024 -9.799 -8.044 -6.943 -6.412 -6.417 -6.100 -4.981 -4.173 -6.323 -6.992 -4.587 -4.981 -4.471 -6.777 -6.812 -5.420 -5.284 -7.265 -7.369 -8.435 -7.764 -7.026 -7.525 11.505 11.753 13.261 13.702 14.074 12.256 12.533 14.100 13.632 10.273 9.132 9.132 9.197 7.866 7.906 6.623 6.782 10.100 9.198 7.820 7.777 8.857 6.516 6.725 5.748 6.556 7.094 5.901 9.052 9.039 7.594 6.683 9.729 11.524 8.997 9.593 9.407 9.469 7.376 5.987 5.561 6.333 6.048 6.789 8.125 5.296 5.052 6.525 7.701 4.329 3.819 3.911 4.129 2.358 1.737 2.477 0.264 3.736 4.380 -5.812 -4.638 -7.263 -6.117 -5.296 -7.680 -7.794 -7.917 -6.309 -6.256 -5.310 -4.784 -5.539 -6.130 -6.641 -5.256 -7.656 -7.207 -4.488 -6.970 -5.810 -7.116 -4.594 -4.672 -5.885 -8.150 -8.388 -7.144 -3.485 -2.879 -2.701 -2.563 -1.522 -1.762 -2.904 -3.495 -1.061 -0.884 -2.715 -2.561 -1.088 -0.204 -3.094 -2.188 -2.837 -3.152 -3.186 -4.065 -2.203 -0.830 0.573 1.208 2.397 0.466 1.864 2.677 1.738 -1.566 1.151 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 -8.230 -6.546 -6.415 -8.763 -9.277 -8.019 -7.033 -8.734 -7.805 -4.390 -2.997 -2.720 -2.149 -2.088 -0.650 0.075 -0.037 1.412 1.298 2.023 3.340 -4.534 -2.840 -2.371 -2.197 -0.397 -0.596 1.971 1.769 3.369 -3.115 -2.869 -3.749 -3.318 -3.257 -2.239 -2.636 -3.034 -2.555 -3.571 -1.827 -4.237 -3.272 -1.258 -2.224 -2.243 -2.808 -4.980 -5.897 -5.319 -5.258 -7.211 -7.868 -9.064 -8.343 -5.299 -6.058 -7.011 -7.876 2.315 1.803 1.816 1.852 2.707 3.394 -0.255 0.190 -0.184 3.726 3.779 5.147 5.235 3.570 3.470 4.630 2.215 4.533 2.119 3.278 3.182 3.538 2.995 2.661 4.403 5.598 1.321 5.427 1.151 3.277 6.210 7.572 7.798 8.370 8.551 8.470 9.452 10.566 9.080 6.113 7.694 8.297 9.555 8.724 7.468 8.178 9.701 7.351 7.542 6.859 7.434 6.872 7.674 6.895 9.025 6.892 8.590 5.867 6.837 -0.019 -0.118 2.365 3.495 2.041 3.068 1.136 1.269 2.720 0.423 0.971 1.604 2.676 -0.235 0.215 0.517 0.319 0.924 0.728 1.030 1.430 -0.529 1.683 -0.746 -0.900 0.437 0.086 1.158 0.809 2.384 0.950 1.517 2.747 3.729 0.407 -0.730 -1.834 -1.557 -3.082 0.087 1.770 0.032 0.803 -0.355 -1.131 -3.305 -3.796 2.699 3.866 5.106 6.176 3.455 2.329 1.780 2.871 1.894 4.052 3.112 4.303 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 -7.150 -9.851 -8.761 -9.426 -7.585 -8.521 -9.258 -4.891 -4.304 -3.073 -2.857 -3.902 -5.160 -4.776 -3.607 -5.662 -4.952 -5.039 -3.320 -3.312 -5.736 -5.755 -2.263 -1.027 -1.387 -0.775 -0.340 0.954 1.776 1.171 -2.463 -0.381 -0.110 -1.002 0.508 1.996 -2.365 -2.759 -3.201 -2.900 -3.942 -3.461 -2.552 -3.927 -2.107 -3.485 -2.573 -2.130 -2.837 -1.948 -4.633 -4.437 -2.193 -4.630 -1.406 -3.845 -2.810 -3.924 -4.410 7.834 6.874 5.885 7.375 9.772 8.945 9.311 5.634 4.889 5.622 5.695 3.527 2.716 1.348 1.147 0.522 5.206 4.760 3.671 2.991 2.571 3.257 6.154 6.872 8.083 8.318 7.321 8.072 7.590 9.240 6.070 6.200 6.455 7.974 9.628 9.728 8.853 10.054 9.652 10.322 10.666 11.376 12.435 10.971 13.088 11.623 12.683 13.328 8.643 10.762 9.884 11.365 12.747 10.154 13.906 11.308 13.253 8.571 8.118 1.538 2.520 1.549 0.883 2.689 3.933 2.373 4.959 6.114 6.653 7.847 5.543 5.214 4.631 4.331 4.490 4.080 6.893 4.645 6.272 6.116 4.493 5.775 6.222 7.094 8.120 4.926 5.254 6.007 4.712 4.817 6.764 4.324 4.377 4.103 4.914 6.690 7.494 8.901 9.872 6.753 5.511 5.613 4.256 4.456 3.100 3.199 2.058 5.857 7.539 6.475 7.403 6.582 4.180 4.534 2.132 1.383 9.010 10.346 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 11 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 -3.383 -3.437 -5.700 -6.529 -4.159 -4.624 -6.354 -5.465 -2.447 -1.415 -0.444 0.480 -0.683 -1.405 -2.212 -1.144 -0.643 -2.420 -1.890 -0.668 0.330 -0.492 -1.599 7.198 6.964 7.354 6.927 8.060 8.966 7.972 6.450 6.679 5.777 6.583 5.988 5.142 3.858 3.323 3.335 7.781 6.888 5.009 5.837 4.904 3.762 2.514 11.012 12.206 10.047 11.599 8.207 10.977 9.449 9.505 10.256 10.857 11.724 12.252 9.672 9.246 9.982 8.079 11.846 9.296 11.447 8.845 9.960 7.485 7.797 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C O C S H H H H N C C O C C O N O H H H H H H -17.771 -17.526 -18.232 -19.390 -18.122 -17.779 -16.603 -18.638 -16.287 -18.322 -17.146 -17.476 -18.785 -17.223 -16.468 -17.717 -19.195 -15.940 -19.545 -15.380 -18.985 -16.903 -17.541 -18.143 -17.221 -16.042 -18.289 -19.201 -16.916 -16.624 -19.107 -18.720 -18.901 -4.940 -4.145 -2.788 -2.655 -4.983 -4.359 -4.729 -3.414 -4.153 -2.838 -3.208 -5.925 -4.913 -4.536 -4.010 -5.984 -5.025 -5.457 -3.128 -4.438 -2.109 -2.765 -1.785 -0.439 0.613 0.380 -0.217 -1.295 -0.295 -1.917 -0.420 0.752 -2.264 -2.446 -3.685 -3.589 -3.940 -4.816 -6.148 -6.812 -6.720 -8.048 -7.956 -8.621 -2.600 -2.212 -1.660 -3.844 -4.773 -4.706 -6.370 -6.208 -8.561 -8.398 -9.575 -3.111 -2.976 -3.604 -3.794 -1.466 -0.872 -0.789 -2.831 -3.444 -1.293 -1.242 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 -20.224 -19.120 -16.256 -16.501 -17.023 -17.752 -16.914 -17.543 -17.568 -16.893 -18.322 -19.278 -18.507 -18.706 -15.915 -16.301 -16.454 -17.738 -19.414 -18.051 -18.690 -17.614 -16.504 -19.570 -20.574 -21.447 -20.964 -22.721 -18.010 -19.293 -18.947 -20.109 -21.197 -20.037 -23.109 -23.288 -17.940 -16.942 -16.831 -17.825 -17.496 -17.335 -16.340 -18.036 -16.469 -17.487 -18.845 -15.982 -18.543 -16.955 -15.665 -18.883 -15.827 -15.635 -15.469 -15.440 -14.393 -14.141 -14.299 -1.100 -1.280 0.439 -1.282 -0.097 1.763 2.831 4.202 5.053 2.496 2.496 2.698 2.277 1.923 2.804 3.233 1.519 2.114 2.275 4.410 5.716 6.742 6.389 5.440 4.325 4.060 4.064 3.826 3.700 6.067 5.147 6.339 4.627 3.422 3.821 3.654 8.003 9.058 9.173 9.314 10.358 10.351 11.075 9.720 10.867 10.047 8.255 8.833 10.449 11.198 11.638 9.067 11.307 9.123 9.239 10.713 11.314 8.552 7.046 -1.159 0.205 -1.227 -0.929 0.268 -3.932 -4.557 -4.315 -5.184 -6.053 -6.618 -5.893 -7.890 -3.772 -4.157 -6.576 -6.195 -8.476 -8.260 -3.134 -2.800 -2.442 -2.090 -1.581 -1.899 -0.672 0.443 -0.831 -2.460 -3.623 -0.754 -1.320 -2.729 -2.160 -1.730 -0.051 -2.515 -2.162 -0.642 0.047 -2.751 -4.244 -4.881 -5.242 -6.203 -6.478 -2.785 -2.597 -2.503 -2.337 -4.446 -5.090 -6.951 -0.113 1.359 1.758 1.895 1.676 1.468 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 -12.934 -15.226 -14.852 -16.272 -13.371 -13.868 -14.726 -13.016 -12.603 -12.220 -16.245 -15.149 -14.940 -16.597 -16.683 -17.951 -18.729 -16.758 -15.332 -17.420 -15.809 -16.757 -17.667 -18.190 -19.439 -19.527 -18.535 -17.574 -19.392 -20.304 -20.692 -20.823 -20.234 -19.813 -22.325 -22.932 -21.479 -20.331 -22.493 -22.753 -23.117 -20.208 -19.654 -18.170 -17.695 -19.834 -21.258 -22.243 -21.877 -23.391 -23.224 -20.558 -20.214 -19.599 -19.173 -22.125 -21.393 -24.333 -17.434 6.362 6.481 9.014 8.731 8.931 8.746 6.863 5.344 6.362 6.897 6.497 7.083 5.464 11.293 12.732 12.958 12.047 13.501 14.608 10.777 13.026 12.800 14.083 14.173 14.478 13.538 13.283 14.899 15.500 14.349 13.023 12.101 10.720 9.993 11.993 11.251 13.241 12.523 11.486 12.985 11.856 10.357 9.022 8.914 7.864 8.947 8.586 9.545 7.374 8.899 7.574 10.963 8.230 9.906 8.195 10.515 6.411 9.393 9.983 1.562 2.546 -0.683 1.858 1.018 2.702 0.495 1.211 2.590 0.953 2.188 3.439 2.771 1.935 2.319 3.148 3.361 0.989 0.829 1.808 2.879 0.168 0.960 3.575 4.345 5.559 6.217 3.340 4.696 3.714 5.862 7.037 6.711 7.591 7.299 6.249 5.319 7.899 8.235 7.347 5.527 5.454 5.054 5.419 5.810 3.536 3.215 3.036 3.035 2.760 2.748 4.768 5.527 3.099 3.132 3.098 3.104 2.571 5.270 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 -15.968 -15.725 -14.934 -15.478 -13.973 -13.323 -13.758 -17.844 -15.462 -15.665 -16.015 -13.520 -13.972 -12.378 -13.157 -14.103 -12.707 -14.311 -16.386 -16.177 -16.615 -15.909 -17.047 -17.054 -16.484 -17.015 -15.142 -18.058 -17.484 -16.041 -17.641 -15.587 -17.217 -16.250 -17.779 -18.287 -17.338 -17.066 -19.646 -20.648 -22.020 -22.966 -22.105 -18.324 -18.413 -19.541 -20.005 -20.748 -20.287 -16.843 -15.917 -14.600 -14.068 -15.659 -17.087 -16.395 -16.579 -14.922 -15.295 9.945 9.569 8.693 11.374 11.488 12.419 12.065 10.810 9.253 11.621 12.062 10.509 12.521 12.003 13.392 13.088 12.035 11.482 10.226 9.908 8.469 7.711 10.921 10.602 12.328 10.930 10.043 10.878 11.431 10.438 9.713 12.449 13.059 12.467 8.100 6.718 5.674 4.653 6.665 7.545 7.505 8.005 6.988 8.739 6.555 7.026 5.647 7.182 8.563 5.924 4.951 4.824 3.742 5.524 6.749 3.992 5.520 4.919 6.537 5.580 7.046 7.341 5.310 5.592 4.561 6.998 4.934 4.921 4.278 5.946 5.529 3.705 4.246 5.002 7.022 7.241 7.718 7.963 9.411 9.701 10.339 10.171 11.672 9.958 7.700 9.676 9.792 12.214 12.009 11.848 10.547 10.264 8.913 9.243 9.494 8.898 9.501 8.792 9.549 8.858 9.446 7.754 8.742 10.548 7.780 8.777 10.561 9.568 7.715 7.058 7.835 7.992 5.663 7.255 6.973 5.097 5.156 5.751 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 -14.066 -12.770 -12.894 -12.070 -12.482 -12.122 -12.114 -10.730 -14.512 -11.982 -13.358 -11.655 -12.847 -11.990 -11.299 -13.050 -10.350 -10.794 -10.065 -13.910 -14.085 -14.230 -13.593 -15.374 -15.058 -14.779 -15.049 -14.491 -14.760 -14.482 -14.199 -14.557 -13.255 -16.043 -15.848 -14.786 -15.263 -14.277 -14.753 -15.015 -15.089 -15.318 -14.096 -13.758 -16.510 -17.765 -18.863 -18.261 -15.604 -15.574 -16.314 -16.660 -17.532 -18.461 -19.675 -19.226 -18.799 -18.918 -17.419 5.923 5.872 4.991 4.127 7.323 8.127 9.620 7.713 6.783 5.505 7.751 7.352 7.933 10.192 9.834 9.887 8.458 6.761 7.627 5.204 4.380 2.892 2.046 4.891 6.014 5.725 7.341 6.761 8.378 8.087 9.109 5.909 4.532 5.251 4.084 4.701 7.565 6.536 9.402 9.586 2.572 1.140 0.518 -0.624 1.166 1.590 1.983 0.425 3.274 0.584 1.869 0.184 2.435 2.673 2.454 1.100 -0.277 0.802 -0.071 8.307 9.060 10.308 10.548 9.452 8.202 8.537 7.717 8.156 8.421 9.917 10.147 7.426 7.629 9.211 9.005 7.035 7.211 8.564 11.104 12.342 12.003 12.602 12.991 13.949 15.290 13.503 16.185 14.399 15.740 16.623 10.888 13.014 12.224 13.530 15.633 12.470 17.219 14.056 16.795 11.072 10.710 10.022 10.274 9.760 10.527 9.537 11.388 10.629 11.582 8.973 9.340 11.160 8.810 10.070 9.033 10.768 12.158 11.846 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 -13.437 -12.245 -11.059 -10.523 -11.942 -10.705 -13.140 -13.728 -12.480 -11.761 -10.892 -9.860 -10.491 -13.181 -14.051 -13.034 -10.647 -9.492 -9.937 -9.482 -9.008 -8.270 -11.101 -8.710 -9.845 -8.272 -10.829 -11.320 -10.213 -10.169 -11.184 -12.168 -11.621 -9.323 -8.226 -8.015 -8.316 -6.980 -7.112 -5.867 -5.742 -5.061 -9.380 -8.453 -6.874 -6.109 -7.220 -7.985 -7.495 -7.252 -5.775 -5.342 -7.650 -9.168 -9.583 -11.060 -11.652 -11.836 -12.061 1.247 0.676 0.569 -0.500 1.651 1.185 1.713 2.163 -0.285 2.623 0.209 1.130 1.887 2.687 1.541 0.954 1.675 1.659 1.176 0.157 3.102 3.540 2.518 1.033 3.745 3.211 1.897 1.485 1.656 0.941 2.705 2.097 0.454 2.596 2.813 4.307 5.136 2.201 0.675 0.044 -1.168 0.775 3.159 2.307 2.573 2.474 0.308 0.403 4.649 6.080 6.447 7.515 6.229 6.099 6.247 6.065 5.502 6.175 4.265 9.155 8.453 9.414 9.640 7.315 6.539 6.363 8.963 8.046 7.729 6.115 7.209 5.747 5.898 6.917 5.602 9.973 10.921 12.305 12.790 10.972 9.377 9.766 10.541 11.170 11.753 12.937 14.282 15.327 16.311 12.521 14.554 14.247 15.127 16.111 16.366 15.532 15.471 15.443 14.803 14.878 14.246 14.336 17.027 14.462 16.048 16.453 14.868 17.516 17.840 17.637 18.028 19.308 19.430 20.895 20.889 21.906 23.008 21.819 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 -7.263 -7.878 -7.171 -7.343 -9.642 -9.477 -9.107 -9.333 -11.588 -11.522 -12.290 -11.921 -12.516 -4.995 -3.549 -3.419 -2.661 -5.357 -3.067 -3.075 -4.160 -4.088 -4.913 -6.085 -4.635 -6.101 -7.094 -6.464 -8.446 -7.814 -8.805 -4.762 -3.059 -4.523 -4.065 -6.817 -5.699 -9.211 -8.091 -9.847 -4.296 -5.022 -5.823 -6.694 -3.953 -2.862 -1.622 -3.088 -0.609 -2.072 -0.833 -3.355 -5.686 -4.419 -3.515 -1.449 -4.044 0.347 -2.245 3.963 6.701 5.456 7.198 6.872 5.131 5.485 7.231 6.366 7.122 5.743 3.750 3.833 5.576 5.887 7.149 8.047 4.721 6.046 5.061 7.226 8.438 9.577 9.427 8.012 7.625 8.596 6.291 8.233 5.930 6.900 6.492 8.749 8.831 7.167 9.626 5.540 8.982 4.901 6.620 10.710 11.870 12.648 13.427 12.769 13.121 12.474 14.086 12.791 14.404 13.756 10.793 11.510 13.678 12.250 11.729 14.585 12.291 15.148 18.167 17.231 19.892 19.669 18.842 19.067 21.498 21.260 20.120 23.074 23.787 20.973 22.598 17.033 16.814 15.958 16.276 16.725 17.769 16.305 14.880 14.008 14.619 14.906 12.631 12.708 12.526 12.931 12.573 12.980 12.801 14.654 13.905 11.938 12.273 12.354 13.069 12.433 13.157 12.838 14.833 15.437 14.383 14.719 16.084 15.093 15.169 14.105 14.259 13.194 13.271 14.604 16.199 16.434 16.924 15.932 14.045 14.319 12.431 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 -0.051 -5.538 -6.283 -6.331 -7.356 -7.695 -8.279 -8.542 -8.558 -9.084 -9.101 -9.364 -9.902 -4.831 -5.824 -7.655 -8.316 -8.326 -8.354 -9.285 -9.316 -10.762 -5.225 -5.193 -4.104 -3.067 -4.856 -5.679 -5.096 -4.416 -6.152 -3.819 -6.591 -6.113 -4.415 -4.930 -4.362 -3.360 -2.122 -1.951 -4.096 -5.163 -5.572 -3.086 -3.420 -4.540 -4.776 -6.010 -5.843 -6.386 -1.248 -0.005 -0.304 0.346 0.893 0.315 1.107 0.700 1.005 14.001 12.451 13.188 14.697 15.232 12.600 12.667 13.909 11.487 13.972 11.549 12.790 12.849 11.821 13.009 11.571 13.168 14.820 10.529 14.931 10.638 12.423 15.378 16.842 17.518 16.932 16.943 16.043 18.368 14.925 17.278 16.684 16.201 18.659 19.042 18.411 18.736 19.460 19.795 19.292 20.721 20.922 19.549 18.870 21.565 20.575 21.498 21.425 19.571 19.172 20.622 20.970 21.846 21.717 21.702 23.080 23.687 25.151 25.469 12.568 13.115 12.036 12.330 12.711 12.050 10.660 10.070 9.962 8.782 8.673 8.083 6.814 12.868 11.077 12.376 12.727 10.609 10.417 8.327 8.134 6.836 12.165 12.440 11.591 11.354 13.930 14.660 14.426 11.866 12.245 14.082 14.405 14.209 13.927 15.492 11.155 10.332 11.170 12.265 9.885 10.909 11.373 9.471 9.871 8.913 11.739 10.469 12.418 10.775 10.653 11.404 12.634 13.655 10.390 10.044 8.884 8.701 7.277 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 -1.400 0.484 1.879 0.965 -0.721 0.385 2.165 0.896 -0.356 1.280 0.975 0.299 1.954 -1.273 -1.594 -3.023 -3.960 -0.528 0.757 -0.804 -1.784 -1.499 -0.549 1.390 -1.664 0.055 -0.998 -3.198 -4.564 -5.247 -6.439 -5.363 -4.874 -5.504 -4.874 -5.156 -6.276 -4.316 -2.431 -4.491 -5.226 -6.409 -3.798 -5.168 -6.574 -5.280 -4.250 -6.922 -6.490 -3.459 -4.529 -4.510 -5.119 -5.786 -5.247 -3.964 -3.519 -4.593 -3.992 20.996 20.064 21.826 21.111 22.973 23.728 23.630 23.140 25.273 25.786 26.498 25.014 25.117 22.728 23.601 24.173 23.613 24.712 24.141 25.741 22.816 23.036 25.203 24.639 26.334 26.386 25.231 25.282 25.891 26.083 25.877 24.914 24.990 26.212 26.281 25.380 25.448 24.410 25.721 26.838 23.912 25.176 25.082 24.096 26.081 27.108 27.007 26.190 24.756 24.359 23.719 26.496 26.728 28.104 29.056 26.658 25.204 24.422 23.083 9.765 11.716 10.813 9.489 9.755 10.904 9.102 7.978 8.898 9.353 7.138 6.662 7.036 12.549 13.718 13.599 14.135 13.685 13.892 14.784 11.724 14.625 12.725 13.369 14.513 14.898 15.716 12.912 12.768 14.125 14.259 11.911 10.466 9.785 8.435 7.532 6.866 7.300 12.491 12.258 12.289 11.951 10.453 9.938 9.697 10.343 8.224 7.046 6.176 7.812 6.610 15.121 16.458 16.487 17.019 17.453 17.603 18.366 18.621 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 -3.405 -4.109 -2.115 -3.563 -5.832 -3.138 -4.288 -3.379 -2.595 -4.824 -5.482 -4.039 -5.098 -3.658 -1.576 -1.666 -6.952 -7.666 -9.185 -9.655 -7.254 -5.868 -5.632 -4.820 -4.346 -3.533 -3.293 -2.016 -7.355 -7.356 -7.261 -7.953 -6.441 -5.004 -4.164 -2.726 -2.018 -9.915 -11.386 -12.028 -11.624 -11.774 -10.679 -9.458 -11.669 -12.720 -11.835 -10.994 -10.445 -9.118 -8.671 -13.031 -13.715 -13.025 -13.164 -13.340 -14.745 -13.681 -12.287 22.836 22.776 22.645 26.667 25.956 27.254 27.035 24.766 25.167 24.917 24.319 22.386 22.920 22.586 22.688 22.456 28.213 29.518 29.288 28.266 30.138 30.725 31.808 30.186 32.353 30.729 31.813 32.346 27.436 30.148 29.377 30.912 32.223 29.349 33.189 30.312 33.042 30.244 30.112 30.557 31.538 31.053 32.076 31.513 29.101 31.530 30.512 32.984 32.286 32.189 31.329 29.846 30.225 29.568 30.022 29.064 29.903 31.298 28.504 19.761 20.860 19.803 14.985 16.675 17.090 18.411 16.625 18.150 19.299 17.764 17.934 20.829 21.732 18.962 20.676 15.902 15.868 15.894 15.437 14.537 14.648 15.501 13.893 15.600 13.991 14.844 14.933 15.470 16.686 13.770 14.276 16.084 13.234 16.258 13.408 15.596 16.426 16.493 15.173 14.577 17.627 17.702 17.012 16.736 17.407 18.558 17.207 18.734 16.239 17.727 14.720 13.447 12.245 11.125 15.225 13.487 13.330 12.461 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 -11.599 -12.594 -13.544 -10.519 -9.403 -9.291 -8.669 -12.189 -11.141 -10.961 -10.102 -12.366 -13.272 -12.484 -12.733 -14.401 -15.374 -15.176 -11.588 -13.672 -13.974 -16.308 -15.554 -14.951 -14.582 -15.391 -16.102 -11.526 -10.703 -10.024 -9.841 -9.662 -8.736 -9.538 -8.576 -9.312 -11.342 -11.310 -10.166 -9.076 -7.954 -8.296 -10.199 -10.119 -8.337 -7.677 -10.272 -9.367 -8.810 -9.638 -8.962 -8.099 -6.968 -10.086 -10.830 -11.809 -10.966 -11.527 -12.592 27.827 26.968 26.444 26.945 27.817 28.967 27.312 28.150 28.558 26.348 26.294 26.810 25.982 25.469 25.854 26.926 26.170 27.457 27.232 25.165 27.755 26.711 25.185 26.081 28.201 26.643 27.902 24.607 24.065 22.759 22.512 25.156 24.733 24.625 24.453 23.611 24.321 23.908 26.073 25.317 25.469 23.774 23.772 25.524 25.416 23.949 23.988 22.634 23.623 21.930 20.647 20.182 19.770 19.632 19.979 18.855 17.742 16.739 16.177 11.318 10.531 11.079 11.953 12.544 12.147 13.377 13.369 10.671 12.738 11.200 9.250 8.401 7.188 6.061 7.944 7.034 9.153 8.845 8.969 7.398 6.978 7.438 6.045 9.663 9.829 8.820 7.422 6.299 6.731 7.908 6.033 4.891 3.594 2.416 1.433 8.341 5.422 5.764 6.925 4.771 5.120 3.649 3.453 1.986 2.735 1.300 1.787 0.522 5.790 6.139 4.964 5.137 6.398 7.692 8.043 8.565 9.184 8.681 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 -11.026 -9.787 -8.364 -10.780 -9.660 -10.118 -11.381 -12.505 -12.340 -9.993 -12.978 -13.023 -10.211 -11.457 -8.629 -7.854 -8.116 -8.371 -9.541 -8.158 -6.800 -8.052 -8.294 -9.719 -9.941 -8.089 -6.653 -8.329 -6.511 -7.847 -7.581 -8.785 -5.969 -6.422 -8.357 -9.271 -7.532 -5.494 -6.760 -7.181 -10.682 -12.101 -12.236 -12.876 -12.921 -14.381 -12.872 -10.468 -12.402 -12.494 -14.657 -14.491 -15.021 -12.665 -13.822 -12.093 -11.619 -11.684 -11.094 16.299 22.154 20.772 19.649 18.643 20.101 20.895 19.188 18.531 17.764 16.515 15.409 16.732 15.531 20.251 19.823 18.344 17.959 20.590 20.416 19.969 17.514 16.052 15.825 15.097 15.408 15.672 13.893 15.280 17.854 15.652 15.839 15.087 16.720 13.592 13.650 13.366 15.448 14.236 15.881 16.453 16.288 16.775 16.146 17.150 17.246 16.527 17.037 15.264 18.133 16.335 18.081 17.389 15.470 16.670 17.002 17.883 18.418 17.404 10.306 4.853 7.019 5.571 6.486 8.496 7.557 8.800 7.161 8.448 7.823 9.155 10.694 10.779 3.771 2.567 2.277 1.151 3.665 1.717 2.749 3.286 3.079 2.573 1.624 4.456 4.924 4.363 6.396 4.179 2.377 5.161 4.327 4.809 3.325 4.830 4.868 6.717 6.517 6.994 3.197 2.754 1.306 0.484 3.721 3.258 5.120 3.955 2.835 3.753 2.751 2.583 4.116 5.038 5.613 5.698 0.993 -0.399 -1.386 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 -11.594 -10.836 -11.609 -11.408 -10.705 -11.962 -11.103 -12.700 -9.920 -10.601 -11.255 -12.659 -10.021 -9.361 -10.318 -10.405 -8.170 -7.348 -6.152 -5.598 -5.731 -9.639 -9.007 -7.547 -8.531 -7.964 -6.992 -6.179 -4.966 -11.023 -11.960 -13.298 -13.971 -12.170 -10.589 -10.928 -11.517 -12.611 -12.839 -13.695 -14.998 -14.957 -15.920 -15.170 -16.099 -13.139 -15.805 -14.199 -15.708 -13.850 -13.741 -13.600 -14.287 -12.478 -12.577 -12.331 -13.092 -14.601 -11.614 17.219 19.695 20.833 20.799 19.922 21.658 18.357 18.655 19.510 19.980 21.778 20.729 16.763 15.766 14.619 14.218 15.239 14.270 13.772 14.505 12.547 16.948 16.252 16.069 14.725 13.431 14.778 11.954 12.221 14.080 12.946 13.462 12.782 12.234 11.634 14.412 12.268 12.925 11.398 14.648 15.196 15.392 15.125 16.535 16.292 15.176 14.531 16.947 17.220 15.860 16.080 14.740 14.476 16.925 18.103 17.309 16.065 16.620 16.355 -2.479 -0.385 0.295 1.816 2.292 2.482 1.676 -0.660 0.156 -1.400 -0.087 0.074 -1.003 -1.907 -2.269 -3.414 -1.100 -1.951 -1.135 -0.340 -1.295 -0.119 -2.802 -0.798 -0.222 -2.240 -2.834 -1.933 -0.777 -1.303 -1.594 -2.134 -2.886 -0.252 0.413 -0.385 -2.303 0.451 -0.394 -1.754 -2.247 -3.766 -4.459 -1.527 0.013 -1.141 -1.980 -1.298 -2.166 -4.284 -5.762 -6.493 -7.462 -5.948 -5.160 -7.421 -3.700 -6.126 -5.640 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 -13.344 -13.250 -12.118 -11.522 -12.715 -12.515 -12.560 -12.396 -11.131 -11.155 -12.178 -13.266 -10.407 -10.860 -10.953 -12.789 -12.858 -11.456 -10.554 -13.419 -14.804 -13.545 -15.265 -12.924 -13.522 -12.756 -15.506 -14.749 -14.446 -12.690 -13.592 -15.917 -15.799 -14.405 -11.273 -9.933 -9.673 -10.561 -9.999 -9.587 -12.019 -9.161 -10.997 -9.293 -8.464 -8.135 -7.879 -7.700 -6.867 -5.798 -7.772 -8.932 -6.613 -7.040 -5.214 -7.860 -7.616 -6.257 -6.096 18.596 17.757 16.425 18.016 13.896 12.566 11.460 11.715 12.641 13.590 14.137 12.399 12.948 11.666 13.128 10.237 9.119 8.805 8.485 7.922 8.276 6.710 7.189 10.057 9.375 7.682 8.355 9.219 6.802 6.666 5.807 7.623 6.423 6.752 8.891 8.593 7.085 6.289 9.115 10.878 9.148 9.114 8.975 8.576 6.691 5.236 4.674 5.407 5.154 5.791 7.355 4.692 4.123 5.643 5.108 3.371 2.726 3.167 3.372 -5.459 -7.769 -8.005 -7.530 -6.029 -6.682 -5.626 -4.449 -7.324 -8.382 -5.246 -7.438 -6.589 -7.708 -9.200 -6.034 -5.042 -4.507 -5.258 -5.822 -6.369 -4.893 -7.341 -6.988 -4.232 -6.640 -5.553 -6.891 -4.304 -4.235 -5.483 -8.084 -6.797 -7.827 -3.212 -2.621 -2.647 -2.403 -1.183 -1.173 -2.630 -3.164 -0.793 -0.570 -2.954 -3.014 -1.613 -0.659 -3.863 -3.176 -3.153 -3.496 -4.035 -4.813 -2.838 -1.493 -0.167 0.388 1.576 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 -7.627 -7.384 -8.540 -7.297 -8.009 -8.404 -8.584 -6.847 -6.458 -9.408 -8.250 -8.779 -7.418 -6.335 -8.079 -5.279 -3.917 -3.975 -3.320 -3.065 -1.653 -1.309 -0.694 -0.006 0.610 0.954 2.238 -5.440 -3.512 -3.050 -3.492 -2.050 -0.959 0.258 1.351 2.691 -4.752 -4.837 -5.490 -5.072 -5.705 -4.938 -5.806 -6.596 -5.683 -5.276 -3.854 -6.615 -5.949 -4.029 -4.694 -5.040 -6.234 -6.501 -7.171 -6.164 -6.127 -8.298 -9.343 1.217 0.447 0.704 -1.051 2.813 2.980 0.936 0.977 0.779 1.038 1.464 -0.208 -1.613 -1.275 -1.323 3.303 3.719 5.090 5.307 3.779 4.193 5.550 3.226 5.941 3.616 4.974 5.359 3.123 2.987 2.806 4.494 6.296 2.179 6.988 2.871 5.599 6.010 7.353 7.213 7.835 8.211 8.512 9.369 10.171 9.244 5.815 7.788 7.679 9.139 9.044 7.585 8.606 9.791 6.385 6.186 5.621 6.015 5.185 5.829 -0.443 0.859 1.833 0.553 -2.282 0.520 -0.854 -1.150 1.306 1.283 2.543 2.360 1.468 0.118 -0.141 -0.471 -0.010 0.676 1.679 -1.277 -0.929 -0.920 -0.609 -0.592 -0.281 -0.272 0.054 -1.421 0.658 -1.746 -1.951 -1.168 -0.615 -0.585 -0.033 -0.758 0.156 0.805 2.182 3.142 -0.120 -1.410 -2.334 -1.874 -3.627 -0.649 0.899 -0.356 0.375 -1.172 -1.907 -3.998 -4.226 2.289 3.611 4.614 5.764 3.348 2.434 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 -10.352 -10.073 -6.808 -7.576 -7.893 -8.760 -8.851 -10.651 -11.219 -9.897 -9.379 -10.484 -10.870 -5.332 -4.295 -3.373 -2.977 -3.515 -4.407 -3.644 -2.448 -4.274 -5.380 -4.763 -3.212 -2.640 -4.709 -5.283 -3.029 -2.127 -2.770 -2.126 -1.979 -1.067 -0.573 -0.822 -3.364 -1.165 -1.552 -2.952 -1.220 -0.240 -4.037 -4.726 -4.673 -4.555 -6.179 -6.273 -5.398 -7.253 -5.507 -7.361 -6.488 -6.596 -4.537 -4.276 -6.624 -6.711 -4.640 4.770 6.940 5.886 7.114 4.304 4.910 6.248 4.971 4.800 3.792 7.733 6.540 7.331 4.715 4.126 5.231 5.232 3.133 1.929 0.916 1.087 -0.018 4.436 3.609 3.616 2.798 1.452 2.266 6.170 7.283 8.058 8.368 8.180 9.372 9.506 10.250 6.139 6.899 7.606 8.545 10.144 11.016 8.364 9.110 8.318 8.880 9.267 9.999 11.055 9.616 11.715 10.277 11.326 11.975 8.097 10.082 8.288 9.818 11.354 1.982 3.195 1.503 3.969 2.871 4.282 1.568 0.964 2.624 2.037 3.429 4.110 2.582 4.169 5.071 5.592 6.742 4.206 3.883 3.014 2.831 2.546 3.231 5.893 3.288 4.742 4.804 3.350 4.745 5.176 6.329 7.313 3.940 4.256 5.360 3.323 3.824 5.470 3.132 3.645 2.434 3.512 6.217 7.315 8.622 9.694 6.871 5.544 5.233 4.622 4.003 3.394 3.084 1.871 5.416 7.447 6.768 7.625 5.941 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 12 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 -7.930 -4.836 -8.118 -7.077 -4.779 -4.758 -3.327 -3.116 -5.590 -7.341 -4.886 -5.219 -5.442 -5.283 -2.342 -0.932 -0.483 -0.425 -0.084 -0.160 -0.696 0.372 -0.205 -2.528 -0.853 -0.452 0.943 0.813 0.330 8.811 12.527 9.977 12.793 7.016 6.179 5.776 5.098 4.944 5.301 6.590 6.709 4.687 4.117 6.189 5.823 6.591 5.984 6.222 5.131 4.064 5.352 7.772 6.745 4.761 7.153 6.348 6.207 4.662 4.862 3.764 2.685 2.014 8.538 9.774 10.150 11.139 9.429 9.719 7.662 10.587 8.390 10.052 9.386 9.733 10.979 12.036 8.522 7.448 7.677 6.277 10.855 8.597 9.901 8.117 8.830 6.093 5.582 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -21.366 -20.120 -20.311 -20.541 -19.046 -17.679 -16.924 -17.166 -15.657 -15.899 -15.144 -21.598 -22.149 -21.220 -19.853 -19.121 -19.191 -17.319 -17.749 -15.075 -15.503 -14.166 -20.222 -20.400 -19.244 -18.557 -21.733 -2.729 -2.185 -0.706 0.117 -2.348 -2.173 -3.297 -0.889 -3.138 -0.729 -1.854 -2.186 -2.656 -3.726 -2.750 -3.334 -1.604 -4.288 -0.021 -4.005 0.262 -1.731 -0.364 1.044 1.476 0.657 1.072 -10.122 -9.508 -9.160 -10.027 -10.585 -9.967 -9.613 -9.750 -9.040 -9.177 -8.822 -10.976 -9.440 -10.377 -8.629 -11.020 -11.353 -9.781 -10.023 -8.767 -9.008 -8.380 -7.899 -7.484 -6.578 -5.998 -6.727 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 N C C O C C C C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 -22.866 -21.666 -20.046 -20.456 -21.928 -23.750 -23.081 -22.566 -22.603 -20.866 -21.480 -19.032 -17.929 -18.260 -17.974 -16.684 -15.431 -15.463 -14.321 -19.604 -17.792 -16.662 -16.710 -14.296 -13.513 -18.888 -19.282 -18.090 -17.130 -20.366 -21.519 -22.592 -22.733 -23.355 -19.121 -19.681 -19.941 -20.745 -21.944 -21.146 -23.237 -24.044 -18.161 -17.054 -17.163 -18.250 -17.255 -16.954 -17.428 -16.231 -16.988 -16.253 -18.957 -16.096 -18.278 -16.591 -17.983 -15.722 -17.203 0.613 0.137 -1.033 1.676 2.075 1.201 -0.430 0.744 0.174 0.454 -0.873 2.758 3.265 4.690 5.647 3.237 3.334 3.909 2.784 3.393 2.625 2.314 4.073 2.316 2.839 4.827 6.180 6.889 6.269 5.933 5.125 4.889 3.793 5.881 4.031 6.772 5.394 6.882 5.672 4.171 6.766 5.741 8.187 8.973 8.922 8.880 10.404 10.463 11.480 9.635 11.240 10.126 8.646 8.598 10.705 11.069 12.237 8.739 11.869 -7.652 -5.511 -7.222 -8.347 -6.396 -7.457 -7.471 -8.681 -4.976 -4.857 -5.843 -6.455 -5.591 -5.156 -5.851 -6.479 -5.606 -4.537 -6.019 -6.934 -4.733 -7.040 -7.161 -6.879 -5.467 -4.020 -3.529 -2.887 -2.471 -2.480 -3.092 -2.027 -1.522 -1.657 -3.497 -4.336 -1.651 -2.130 -3.920 -3.443 -2.060 -0.975 -2.799 -2.178 -0.650 -0.105 -2.684 -4.157 -4.970 -4.977 -6.219 -6.279 -3.134 -2.501 -2.513 -2.155 -4.688 -4.659 -7.070 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 -16.050 -16.098 -16.282 -15.329 -14.756 -14.700 -13.308 -15.748 -15.190 -16.899 -13.953 -14.653 -14.905 -13.340 -12.992 -12.609 -16.649 -15.972 -15.363 -17.510 -17.799 -19.116 -19.848 -17.923 -17.446 -18.253 -16.995 -17.272 -18.944 -19.447 -20.748 -20.843 -19.965 -18.864 -20.782 -21.570 -21.893 -22.038 -21.104 -20.664 -23.497 -24.344 -22.587 -21.836 -23.705 -23.676 -25.211 -20.819 -19.933 -18.505 -17.875 -19.939 -21.281 -22.384 -21.716 -23.417 -23.064 -21.198 -20.346 8.933 8.895 10.307 11.011 8.308 6.826 6.273 6.054 8.971 8.257 8.836 8.412 6.715 5.193 6.619 6.616 5.948 6.595 5.076 10.716 12.076 12.050 11.079 12.976 14.664 10.121 12.421 12.611 12.971 13.125 13.191 12.006 11.802 13.913 14.112 13.162 11.230 10.060 8.913 8.136 9.627 10.704 11.415 10.361 9.356 8.772 10.547 8.792 7.681 7.819 6.840 7.797 7.372 8.213 6.194 7.535 6.299 9.426 6.729 0.043 1.531 2.089 2.364 1.973 1.599 1.909 2.410 -0.413 1.854 1.480 3.043 0.546 1.904 2.882 1.161 1.823 3.318 2.659 2.253 2.790 3.563 3.520 1.560 2.005 2.020 3.418 0.779 1.211 4.232 4.969 5.944 6.762 4.203 5.534 4.272 5.865 6.792 6.382 7.208 6.662 7.041 5.198 7.806 5.640 7.302 6.660 5.112 4.630 5.171 5.524 3.105 2.576 2.588 2.020 2.056 1.693 4.470 4.920 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 -19.746 -19.172 -22.406 -21.103 -24.411 -17.985 -16.585 -16.448 -15.524 -16.336 -14.921 -13.886 -14.780 -18.510 -15.888 -16.443 -17.058 -14.750 -13.891 -14.129 -12.906 -15.158 -15.344 -13.739 -17.351 -17.261 -17.377 -16.567 -18.451 -18.626 -18.212 -18.082 -16.335 -19.352 -17.657 -19.224 -19.119 -17.263 -18.204 -19.003 -18.382 -18.575 -17.371 -16.885 -19.830 -21.057 -22.280 -22.509 -22.967 -19.015 -18.738 -19.743 -19.937 -21.229 -20.888 -16.910 -15.758 -14.497 -13.825 8.821 7.158 9.134 5.319 7.940 9.018 9.210 8.711 7.989 10.720 11.051 10.550 12.568 9.790 8.694 11.045 11.233 10.573 11.193 9.542 10.566 12.865 13.065 12.843 9.099 8.654 7.125 6.460 9.342 8.803 10.861 9.684 8.983 9.143 8.579 7.905 9.547 11.097 11.198 11.365 6.578 5.096 4.372 3.392 4.841 5.357 5.300 6.266 4.292 7.146 4.763 5.357 3.781 4.741 6.377 4.836 4.173 4.184 3.179 2.821 2.693 2.922 1.861 1.938 5.223 5.724 7.166 7.492 5.653 6.144 5.133 6.302 4.920 5.082 4.634 6.272 7.097 4.265 4.836 5.586 7.269 5.526 6.222 8.031 9.456 9.531 10.148 10.153 11.580 10.202 7.743 9.895 9.590 12.000 11.555 12.189 9.743 11.229 9.667 8.907 8.929 8.318 8.852 8.092 8.846 7.929 7.220 7.952 8.423 9.937 7.147 7.917 9.716 9.154 7.187 6.502 7.371 7.506 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 -15.525 -17.339 -16.020 -14.577 -15.516 -16.318 -14.158 -12.919 -13.005 -12.048 -12.847 -12.590 -12.791 -11.151 -14.706 -12.055 -13.781 -12.042 -13.282 -11.954 -13.702 -12.860 -10.471 -11.054 -10.911 -14.139 -14.272 -14.090 -13.430 -15.687 -15.714 -14.817 -16.643 -14.848 -16.673 -15.775 -15.806 -14.899 -13.548 -16.367 -15.994 -14.100 -17.336 -14.156 -17.389 -16.060 -14.678 -14.552 -13.112 -12.586 -15.487 -16.938 -17.838 -17.385 -15.209 -14.868 -15.219 -15.385 -17.013 4.985 5.611 3.163 4.707 6.038 4.783 5.313 5.383 4.406 3.719 6.830 7.773 9.220 7.606 6.114 5.159 7.094 6.924 7.547 9.525 9.293 9.862 8.080 8.070 6.559 4.329 3.380 1.937 1.142 3.583 4.773 4.840 5.801 5.935 6.897 6.963 8.041 4.886 3.615 3.755 2.699 4.047 5.750 5.986 7.690 7.721 1.595 0.202 -0.083 -1.156 0.137 0.329 0.466 -0.881 2.251 -0.499 0.914 -0.822 1.225 5.227 6.775 6.242 4.791 5.467 4.522 7.942 8.779 9.956 10.264 9.277 8.096 8.549 7.593 7.805 8.179 9.752 9.990 7.297 9.159 9.125 7.684 8.286 6.622 7.513 10.610 11.759 11.282 11.924 12.304 13.235 14.309 13.035 15.180 13.907 14.979 15.839 10.340 12.523 11.483 12.844 14.464 12.208 16.008 13.753 16.708 10.163 9.643 9.201 9.427 8.438 8.886 7.652 9.712 9.672 10.381 7.750 7.956 9.485 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 -18.612 -18.291 -17.248 -16.788 -18.426 -17.257 -12.480 -11.078 -10.073 -9.367 -10.870 -9.436 -11.847 -12.932 -10.977 -11.054 -8.756 -9.361 -9.180 -11.744 -11.629 -12.858 -9.994 -9.020 -9.568 -9.084 -8.849 -7.843 -10.568 -8.078 -9.817 -8.362 -10.578 -11.170 -10.144 -10.288 -10.951 -12.034 -11.470 -9.116 -8.098 -8.099 -8.298 -6.754 -5.698 -4.320 -4.237 -3.367 -9.018 -8.310 -6.856 -6.448 -5.643 -5.984 -7.897 -7.903 -6.753 -6.796 -7.744 1.192 -0.489 0.792 -1.740 -1.090 -0.666 0.870 0.665 0.832 -0.093 1.728 1.667 1.479 1.723 -0.305 2.696 2.051 2.264 0.643 0.460 2.157 1.641 2.010 2.255 1.726 0.746 3.770 4.316 2.737 1.796 4.233 4.048 2.364 1.904 2.026 1.405 3.145 2.510 0.876 2.824 2.984 4.434 5.363 2.627 2.444 2.155 2.014 2.078 3.317 2.309 1.707 3.421 3.341 1.617 4.625 6.005 6.864 8.078 5.796 7.851 7.427 6.808 9.445 9.512 10.763 8.563 8.087 9.232 9.589 7.009 6.472 5.858 8.391 7.649 7.433 7.219 5.576 6.245 5.513 5.046 6.201 9.792 10.900 12.227 12.760 10.953 9.547 9.473 10.675 10.902 11.876 12.757 14.044 15.178 16.214 12.306 14.275 13.945 14.999 16.071 16.572 15.813 15.428 16.527 15.912 14.701 16.670 14.168 16.877 14.869 14.764 17.122 17.160 17.848 18.430 17.882 17.943 19.938 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 -9.026 -8.876 -10.170 -10.883 -11.418 -11.061 -7.756 -8.846 -6.910 -7.566 -9.858 -9.205 -8.060 -8.715 -10.486 -11.280 -11.964 -10.650 -11.607 -5.721 -4.549 -4.978 -4.246 -5.707 -4.048 -3.863 -6.131 -6.560 -6.987 -8.160 -7.732 -8.904 -9.986 -8.936 -11.083 -10.036 -11.108 -6.695 -5.747 -8.099 -7.361 -9.973 -8.115 -11.912 -10.056 -11.956 -6.036 -6.384 -6.951 -7.896 -5.062 -4.577 -5.397 -3.294 -4.933 -2.832 -3.650 -5.100 -7.082 5.175 4.962 4.368 4.963 6.128 4.395 3.854 6.477 5.134 6.746 5.837 4.225 4.282 5.905 3.532 6.564 6.586 3.503 4.853 6.245 7.010 8.068 9.006 5.270 7.501 6.321 7.921 8.922 10.262 10.566 8.274 7.851 7.187 8.106 6.784 7.700 7.041 7.147 9.095 8.980 7.403 6.987 8.610 6.274 7.898 6.729 11.077 12.402 13.315 14.051 12.978 12.189 12.025 11.628 11.297 10.901 10.735 10.822 12.283 20.498 22.006 22.439 23.355 23.110 24.517 18.432 18.235 20.123 20.418 20.309 20.019 22.208 22.505 22.036 22.220 23.812 24.705 25.218 17.372 16.841 15.811 15.552 17.352 17.662 16.372 15.203 14.170 14.796 14.895 13.404 14.301 13.704 15.690 14.474 16.453 15.847 15.405 13.482 12.675 12.882 12.643 16.170 14.007 17.515 16.440 15.192 15.787 14.695 14.906 16.304 17.496 18.619 17.478 19.723 18.580 19.703 15.087 16.594 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 -4.322 -5.211 -6.386 -2.662 -5.564 -1.842 -3.293 -6.369 -6.838 -6.849 -7.522 -8.254 -8.373 -8.541 -8.305 -8.641 -8.407 -8.574 -8.672 -5.612 -6.193 -8.444 -8.976 -8.594 -8.176 -8.771 -8.355 -9.465 -6.101 -6.062 -5.085 -4.024 -5.569 -6.462 -5.516 -5.562 -7.047 -4.582 -7.340 -6.512 -5.126 -4.875 -5.467 -4.588 -3.340 -3.216 -5.467 -6.471 -6.720 -4.312 -4.873 -5.964 -6.077 -7.390 -6.904 -7.543 -2.418 -1.172 -1.486 12.931 14.008 12.457 11.756 11.169 10.468 10.174 13.257 14.099 15.588 16.381 13.604 13.365 12.065 14.445 11.844 14.224 12.923 12.705 12.649 13.941 12.682 14.348 11.232 15.448 10.840 15.057 13.145 15.976 17.412 18.172 17.666 17.419 16.661 18.858 15.328 17.834 16.987 17.038 19.179 19.504 18.905 19.360 20.158 20.647 20.486 21.337 21.464 20.073 19.585 22.237 21.129 22.090 21.881 20.090 19.615 21.243 21.752 22.966 15.520 16.593 18.634 16.612 20.590 18.564 20.553 13.524 12.377 12.746 12.115 12.050 10.562 10.072 9.673 8.693 8.295 7.805 6.445 13.394 11.526 12.579 12.353 10.758 10.051 8.315 7.609 6.131 13.751 14.143 13.224 12.917 15.592 16.396 16.110 14.237 14.087 15.640 16.300 16.379 15.338 16.978 12.802 11.903 12.646 13.846 11.493 12.591 13.106 11.033 11.415 10.558 13.380 12.209 14.172 12.582 11.933 12.576 13.465 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 -0.758 -0.244 0.237 1.165 1.647 0.451 -2.548 -0.721 -0.779 0.608 0.771 -0.614 0.631 2.019 2.428 2.002 0.762 -0.094 -0.148 -2.574 -2.954 -1.774 -1.445 -3.366 -4.439 -3.812 -3.148 -3.795 -2.527 -4.098 -3.649 -3.240 -4.862 -1.139 0.014 -0.481 0.135 0.656 1.138 1.900 3.208 4.224 4.552 4.914 -1.419 0.719 -0.072 1.497 1.789 0.285 2.049 1.368 3.308 4.025 5.329 4.664 5.692 -1.596 -2.139 23.269 22.141 20.873 21.256 19.988 19.450 21.356 20.971 22.770 22.678 20.244 20.336 21.884 21.792 20.233 19.264 18.808 20.235 18.927 23.657 24.850 25.820 26.226 24.263 23.352 25.379 23.388 25.360 23.741 22.462 26.341 25.320 25.262 26.193 27.134 28.536 29.213 27.132 25.712 25.701 26.348 26.163 24.956 27.186 25.853 26.774 27.444 27.808 25.368 25.053 24.684 26.271 26.909 24.171 24.815 28.110 27.046 28.969 30.314 14.391 11.420 10.703 9.547 8.828 8.112 10.972 13.159 10.723 11.809 11.402 10.314 8.849 9.933 8.122 9.544 7.356 7.696 8.781 13.196 14.028 14.195 15.294 15.385 15.195 16.338 12.450 13.584 15.819 15.311 15.874 17.252 16.563 13.113 13.209 13.599 14.402 11.818 11.495 10.168 10.467 9.668 9.295 9.244 12.241 13.936 11.083 11.805 12.286 11.422 9.832 9.423 11.265 9.621 8.681 9.532 8.632 13.054 13.414 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 -3.568 -3.978 -1.191 -1.454 -0.525 -0.906 -0.373 0.739 -0.953 -2.083 -2.128 -0.169 -1.357 -2.479 -1.262 0.507 -0.684 -1.558 1.182 1.148 -1.806 -0.544 -4.331 -5.727 -6.599 -6.784 -5.569 -5.951 -7.225 -5.033 -7.581 -5.389 -6.663 -7.014 -3.988 -6.169 -4.543 -6.210 -7.933 -4.050 -8.564 -4.680 -7.021 -7.128 -7.998 -9.413 -10.365 -7.996 -7.695 -6.970 -7.586 -8.966 -7.229 -8.617 -7.065 -7.424 -5.925 -9.549 -10.889 30.481 31.569 31.326 32.731 33.742 35.069 36.161 36.619 36.798 28.403 30.440 31.044 31.333 33.012 32.732 33.516 33.740 35.122 36.133 37.455 36.449 37.635 29.415 29.537 28.348 27.411 29.549 30.905 31.429 31.636 32.682 32.889 33.412 34.647 28.543 30.462 29.334 28.798 30.866 31.233 33.085 33.453 34.583 28.422 27.332 27.488 27.722 27.542 28.996 29.498 26.366 27.297 26.939 29.544 29.122 30.413 29.653 27.380 27.543 12.871 12.515 12.756 13.318 12.639 13.209 12.733 13.239 11.751 12.426 14.481 12.958 11.689 13.140 14.381 12.868 11.572 13.940 13.992 12.874 11.363 11.387 12.795 12.266 12.714 11.963 10.740 10.190 10.441 9.425 9.928 8.913 9.164 8.658 13.078 12.594 10.481 10.310 11.030 9.232 10.122 8.323 7.700 13.918 14.421 13.846 14.567 15.932 16.136 14.910 14.177 16.343 16.393 16.270 17.004 14.554 15.126 12.548 11.904 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 -11.722 -12.937 -8.761 -11.414 -10.754 -11.084 -11.842 -12.845 -12.903 -12.583 -11.618 -11.932 -10.587 -10.104 -11.155 -13.000 -13.381 -13.638 -14.660 -14.005 -13.772 -15.649 -16.734 -16.306 -13.564 -15.183 -15.125 -17.546 -17.104 -16.316 -17.160 -15.594 -16.628 -13.711 -13.077 -11.593 -10.736 -13.268 -12.558 -13.142 -12.576 -13.615 -13.908 -13.577 -14.323 -12.860 -12.691 -11.505 -12.876 -14.217 -11.649 -12.420 -14.471 -13.253 -13.847 -11.291 -9.871 -9.191 -8.025 26.261 26.305 27.207 28.357 27.771 25.120 23.825 23.673 24.494 23.896 23.601 23.982 22.994 25.111 22.993 24.885 23.168 22.625 22.380 22.302 21.224 23.552 23.404 23.546 21.989 21.458 24.484 24.084 22.390 23.632 24.207 23.883 22.544 23.423 23.401 23.053 23.916 24.826 24.996 24.029 24.364 25.210 24.279 22.690 25.018 25.534 26.009 24.795 23.015 24.127 24.914 23.464 24.643 25.564 26.013 21.788 21.365 21.469 21.799 12.034 12.012 11.991 12.381 10.858 12.154 12.269 11.114 10.224 13.612 14.767 15.883 14.522 12.158 12.277 13.739 13.620 11.141 10.064 8.673 8.158 10.156 9.084 11.537 11.883 10.267 10.011 9.296 9.087 8.115 11.533 12.276 11.778 8.062 6.706 6.840 6.811 6.162 4.811 3.780 2.396 1.745 8.493 6.067 6.036 6.869 4.463 4.929 4.044 3.760 2.494 1.826 1.581 0.835 2.363 6.982 7.109 5.745 5.642 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 -9.926 -10.420 -10.492 -11.158 -11.126 -10.144 -12.080 -12.000 -9.369 -10.607 -8.941 -9.739 -11.401 -11.082 -9.501 -11.622 -9.416 -10.121 -12.836 -12.057 -9.929 -9.357 -9.026 -9.406 -10.869 -10.076 -8.455 -8.314 -7.942 -9.171 -9.266 -6.886 -7.480 -5.694 -6.482 -8.015 -7.509 -6.549 -7.682 -8.397 -5.642 -4.783 -5.815 -5.551 -6.306 -6.882 -10.112 -11.338 -12.084 -12.533 -12.176 -13.578 -11.480 -10.010 -11.069 -12.260 -14.116 -14.112 -13.492 19.923 19.945 18.522 18.669 17.690 17.606 16.800 21.114 21.990 19.346 19.485 20.531 20.392 17.890 18.115 19.503 18.291 16.857 16.868 16.051 21.206 21.302 19.906 19.546 20.958 21.773 21.894 19.125 17.752 16.835 15.932 17.254 17.175 18.214 16.482 19.446 17.801 16.274 18.170 16.606 18.731 17.656 18.934 17.030 15.475 16.453 17.059 16.198 16.310 15.322 16.737 16.111 16.398 17.794 15.181 17.801 16.437 16.423 15.035 7.623 9.074 9.635 10.965 11.828 12.684 11.840 6.992 7.825 7.014 7.585 9.674 9.110 8.984 9.761 11.192 12.679 13.345 11.189 12.503 4.696 3.323 2.794 1.695 4.815 2.668 3.351 3.562 3.104 3.086 2.275 4.104 5.516 4.112 6.444 4.438 2.118 3.802 5.882 5.490 3.165 4.267 4.908 6.444 6.097 7.447 3.970 4.000 2.662 2.109 5.166 5.164 6.486 4.611 4.191 5.071 4.286 6.049 5.156 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 -12.219 -10.793 -10.936 -12.216 -12.933 -12.196 -12.777 -12.948 -13.884 -13.902 -14.694 -13.134 -11.851 -13.941 -11.948 -13.294 -14.884 -13.538 -10.918 -10.138 -10.711 -10.822 -8.710 -7.804 -6.364 -5.987 -5.539 -10.467 -10.137 -8.340 -8.711 -8.145 -7.839 -5.843 -4.615 -11.077 -11.641 -13.132 -13.689 -11.455 -9.724 -10.982 -11.102 -11.737 -12.088 -13.781 -15.239 -15.464 -16.424 -15.691 -15.537 -13.314 -15.784 -15.072 -16.721 -14.600 -14.774 -14.409 -14.847 16.292 17.190 15.471 17.504 17.686 16.968 16.666 19.193 19.889 21.403 22.080 21.861 18.282 17.322 19.586 19.377 19.494 19.705 16.721 16.053 14.666 14.301 15.933 15.310 15.256 16.023 14.374 16.994 16.671 16.914 15.305 14.310 15.911 13.754 14.332 13.891 12.531 12.624 11.716 11.721 11.203 14.200 12.068 12.330 10.846 13.705 13.846 14.028 13.529 15.098 14.822 14.422 12.988 15.933 15.310 14.760 15.005 13.764 13.616 7.266 6.745 6.378 2.145 0.844 -0.296 -1.321 0.580 1.573 1.311 1.945 0.476 2.617 0.926 0.693 -0.426 1.461 2.579 -0.138 -1.231 -1.559 -2.715 -0.688 -1.755 -1.238 -0.374 -1.732 0.688 -2.115 -0.429 0.190 -1.978 -2.651 -2.426 -1.407 -0.565 -0.849 -1.204 -1.787 0.441 0.630 0.360 -1.655 1.287 0.406 -0.851 -1.165 -2.671 -3.226 -0.414 1.368 -0.374 -0.806 -0.704 -0.657 -3.328 -4.795 -5.619 -6.745 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 -13.821 -12.492 -14.212 -13.845 -15.789 -13.879 -11.893 -14.738 -14.853 -13.322 -13.609 -13.213 -13.172 -13.787 -11.816 -11.836 -13.262 -13.895 -11.113 -11.520 -12.156 -12.450 -12.355 -10.918 -9.979 -12.742 -14.170 -12.675 -14.431 -11.965 -13.043 -12.059 -14.871 -14.297 -13.345 -12.966 -11.666 -15.487 -14.112 -13.879 -10.741 -9.365 -9.020 -9.843 -9.398 -9.245 -11.514 -8.649 -10.333 -8.576 -7.808 -7.386 -7.027 -6.866 -6.151 -5.151 -7.175 -8.163 -5.770 16.156 15.775 17.398 15.166 15.305 16.381 16.277 17.099 18.027 17.946 12.881 11.659 10.437 10.418 11.967 13.224 13.024 11.492 12.007 11.188 13.083 9.418 8.192 8.035 8.041 7.034 7.249 5.713 6.342 9.462 8.250 6.998 7.010 8.281 4.997 5.881 5.330 6.342 5.337 6.710 7.904 7.760 6.279 5.484 8.508 10.285 7.910 8.225 8.310 8.183 5.909 4.480 4.134 5.001 4.359 5.259 6.574 3.826 3.354 -5.123 -4.794 -4.320 -2.851 -5.004 -6.175 -5.351 -3.425 -4.920 -4.048 -5.078 -5.845 -4.924 -3.877 -6.386 -7.049 -4.172 -6.664 -5.571 -7.077 -7.943 -5.313 -4.467 -3.965 -4.739 -5.396 -5.908 -4.624 -7.113 -6.163 -3.638 -6.231 -5.121 -6.201 -5.076 -3.598 -4.654 -7.341 -6.885 -7.966 -2.674 -2.117 -1.930 -1.517 -0.781 -1.110 -2.072 -2.777 -0.277 -0.162 -2.256 -2.131 -0.685 0.152 -3.025 -2.564 -2.600 -2.492 -2.979 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 -6.421 -5.248 -6.894 -6.536 -5.196 -5.003 -6.421 -6.141 -7.444 -5.563 -7.027 -7.310 -7.347 -5.612 -5.431 -7.268 -8.190 -7.794 -5.819 -5.971 -4.488 -4.270 -2.929 -3.096 -2.470 -2.180 -0.750 -0.428 0.256 0.900 1.584 1.908 3.219 -4.459 -2.403 -2.201 -2.656 -1.204 0.007 1.148 2.359 3.798 -3.954 -4.184 -4.853 -4.526 -5.107 -4.332 -5.297 -6.441 -4.880 -4.457 -3.251 -5.950 -5.458 -3.592 -3.841 -3.959 -5.489 4.594 6.083 2.863 2.430 3.049 3.448 0.904 0.362 0.331 -1.055 2.192 2.716 0.486 0.627 1.008 -0.142 -0.228 1.340 -1.486 -1.667 -1.012 3.129 3.717 5.142 5.528 3.738 4.159 5.515 3.190 5.902 3.575 4.933 5.319 2.798 3.108 2.754 4.439 6.263 2.144 6.949 2.827 4.651 5.913 7.304 7.241 7.997 7.950 8.166 8.588 8.178 9.399 5.570 7.843 7.300 8.901 8.939 7.247 9.732 9.676 -4.046 -3.047 -0.395 0.988 1.392 2.522 0.930 2.334 3.137 2.237 -1.094 1.679 0.560 0.272 2.831 4.092 2.591 3.294 1.281 3.029 2.336 0.466 0.780 1.312 2.283 -0.547 -0.315 -0.185 -0.231 0.031 -0.016 0.115 0.332 -0.438 1.486 -0.991 -1.204 -0.249 -0.333 0.131 0.048 -0.045 0.696 1.180 2.553 3.449 0.144 -1.158 -2.268 -2.285 -3.202 -0.073 1.239 -0.040 0.515 -1.011 -1.441 -3.186 -3.918 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 -5.776 -6.457 -5.420 -5.466 -7.441 -8.544 -9.454 -9.372 -6.006 -6.990 -6.915 -7.883 -8.096 -10.292 -8.898 -9.815 -9.426 -10.368 -8.904 -4.473 -3.406 -2.629 -2.274 -2.483 -3.209 -2.298 -2.696 -1.221 -4.456 -3.841 -2.206 -1.595 -3.480 -4.101 -2.352 -1.582 -2.379 -1.830 -1.402 -0.472 -0.800 0.683 -2.644 -0.619 -2.364 -0.972 0.949 1.284 -3.668 -4.515 -4.589 -4.643 -5.901 -5.864 -5.338 -6.355 -5.305 -6.322 -5.796 6.325 6.185 5.860 6.382 5.024 5.431 4.232 6.569 5.719 7.086 4.162 4.780 5.760 4.253 3.317 4.280 6.448 6.549 7.515 5.013 4.656 5.906 6.073 3.672 2.337 1.339 0.192 1.732 4.623 4.181 4.082 3.510 1.931 2.498 6.778 8.018 8.896 9.486 8.745 7.938 7.669 7.538 6.610 7.767 8.858 9.719 7.754 7.021 8.992 9.840 9.258 9.989 9.845 10.612 11.911 10.022 12.614 10.725 12.021 2.729 4.052 5.133 6.231 3.878 2.896 2.621 3.497 1.993 4.300 3.493 4.831 1.969 3.302 2.763 1.604 4.569 3.081 3.266 4.814 5.803 6.218 7.370 5.078 4.874 4.142 4.020 3.717 3.916 6.668 4.117 5.669 5.837 4.293 5.281 5.610 6.580 7.491 4.274 3.367 2.228 3.823 4.358 6.028 3.795 4.451 4.740 3.247 6.379 7.275 8.690 9.663 6.638 5.333 5.292 4.163 4.082 2.954 2.913 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 13 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -5.762 -4.079 -4.129 -6.213 -6.596 -4.958 -6.762 -4.900 -6.702 -6.639 -4.598 -4.677 -3.273 -3.128 -5.343 -7.141 -4.558 -5.283 -5.095 -4.984 -2.240 -0.853 -0.591 0.106 0.077 0.304 -0.215 1.070 -1.094 -2.377 -0.712 -0.372 1.025 1.492 1.223 12.714 8.509 10.846 8.827 10.313 12.368 9.024 13.615 10.267 13.071 7.956 7.331 7.138 6.700 5.971 6.132 7.388 7.933 5.608 5.271 7.463 7.297 8.315 7.971 7.550 6.245 5.205 6.256 9.422 7.821 6.293 8.283 7.921 7.091 5.429 1.720 5.631 7.308 6.449 7.313 6.194 4.194 4.050 2.053 1.558 8.814 10.171 10.762 11.888 9.948 10.095 8.016 10.829 8.962 10.688 10.019 10.553 11.666 12.606 9.362 8.588 8.947 7.531 11.559 9.114 10.923 8.707 9.721 7.241 7.029 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -19.754 -18.960 -18.975 -18.975 -17.542 -16.682 -16.569 -16.003 -15.775 -15.209 -15.095 -20.748 -19.691 -19.377 -19.349 -17.568 -17.130 -17.093 -16.091 -15.687 -14.685 -1.553 -1.287 0.210 1.043 -1.748 -1.654 -2.753 -0.465 -2.664 -0.376 -1.475 -1.296 -2.563 -0.984 -1.857 -2.772 -1.118 -3.671 0.383 -3.512 0.542 -11.234 -10.000 -9.677 -10.564 -10.333 -9.097 -8.237 -8.806 -7.088 -7.657 -6.798 -11.070 -11.476 -12.019 -9.171 -10.678 -11.107 -8.462 -9.469 -6.425 -7.433 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 N C C O C C C C C C C H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 -14.483 -18.996 -19.023 -17.948 -17.433 -20.416 -21.472 -20.666 -19.006 -18.886 -20.482 -22.452 -21.282 -21.426 -19.726 -21.134 -21.316 -17.624 -16.600 -16.906 -16.493 -15.262 -14.108 -14.282 -12.926 -18.069 -16.608 -15.188 -15.207 -12.786 -12.179 -17.666 -18.058 -16.938 -15.979 -19.284 -20.407 -21.637 -21.691 -22.638 -18.006 -18.325 -19.018 -19.626 -20.670 -20.068 -22.598 -23.429 -17.064 -16.024 -16.119 -17.140 -16.341 -16.258 -15.080 -17.201 -15.342 -16.621 -17.851 -1.406 0.555 1.984 2.291 1.411 2.218 1.989 1.252 -0.123 2.601 3.230 1.967 1.048 2.792 1.001 0.352 1.721 3.545 3.964 5.406 6.350 3.870 4.032 4.574 3.575 4.225 3.309 2.907 4.652 3.134 3.671 5.571 6.941 7.613 6.987 6.740 6.073 5.871 6.365 5.159 4.786 7.547 6.117 7.699 6.702 5.113 4.760 5.024 8.896 9.660 9.371 8.932 11.135 11.419 11.816 11.370 11.989 11.730 9.362 -5.911 -8.414 -8.020 -6.975 -6.312 -7.435 -8.517 -6.269 -7.723 -8.885 -7.080 -8.065 -9.013 -9.239 -5.801 -6.642 -5.546 -6.827 -5.830 -5.419 -6.066 -6.569 -5.577 -4.504 -5.893 -7.374 -4.973 -7.054 -7.312 -6.758 -5.266 -4.367 -3.919 -3.126 -2.717 -3.029 -3.834 -2.940 -1.830 -3.382 -3.889 -4.769 -2.190 -2.668 -4.672 -4.197 -4.276 -2.820 -2.921 -2.167 -0.666 -0.171 -2.435 -3.911 -4.523 -4.908 -5.832 -6.120 -3.271 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 -15.039 -17.338 -15.630 -14.215 -18.237 -14.608 -15.060 -15.065 -15.389 -14.504 -13.644 -13.485 -12.003 -14.027 -14.260 -15.770 -12.938 -13.455 -14.033 -11.573 -11.487 -11.902 -15.014 -13.370 -14.081 -16.649 -17.041 -18.362 -18.911 -17.211 -15.791 -17.342 -16.266 -17.286 -18.113 -18.900 -20.222 -20.172 -19.201 -18.460 -20.427 -20.999 -21.210 -21.232 -20.329 -19.783 -22.692 -22.868 -21.982 -20.927 -23.330 -22.951 -23.469 -20.191 -19.351 -17.883 -17.226 -19.473 -18.739 9.423 11.356 11.755 11.947 11.094 12.301 9.629 9.393 10.698 11.447 8.935 7.459 7.143 6.595 9.987 8.626 9.524 9.068 7.249 6.791 8.036 6.379 6.938 6.671 5.565 10.979 12.241 12.045 10.960 13.277 14.403 10.362 12.551 12.770 13.846 13.108 13.029 11.949 11.836 13.977 13.984 12.799 11.166 10.097 8.916 8.234 9.649 8.800 11.284 10.502 10.511 9.119 9.236 8.658 7.505 7.671 6.711 7.501 6.311 -2.536 -2.083 -1.910 -4.083 -4.772 -6.560 0.057 1.526 2.258 2.626 1.851 1.490 1.278 2.630 -0.367 1.778 1.282 2.905 0.584 2.204 0.958 0.521 2.904 3.484 2.308 2.459 3.158 3.904 3.944 2.040 2.007 2.144 3.841 1.090 2.213 4.446 5.139 6.229 6.954 4.341 5.604 4.428 6.355 7.405 7.016 7.866 7.480 8.606 5.761 8.356 7.582 6.572 9.215 5.742 5.280 5.699 6.056 3.753 3.195 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 -19.217 -17.555 -18.332 -17.300 -20.655 -19.745 -20.515 -19.043 -20.049 -16.916 -18.443 -17.358 -15.917 -15.660 -14.714 -15.666 -14.225 -13.240 -14.074 -17.903 -15.280 -15.823 -16.355 -14.011 -13.584 -12.268 -13.167 -13.356 -15.028 -13.732 -16.482 -16.266 -16.327 -15.448 -17.403 -17.311 -17.291 -17.236 -15.315 -18.352 -18.087 -16.345 -17.433 -16.813 -18.278 -16.703 -17.353 -17.472 -16.270 -15.727 -18.761 -19.970 -21.255 -21.737 -21.735 -18.037 -17.545 -18.760 -18.820 5.017 6.201 4.192 4.863 9.217 6.582 7.443 8.407 4.751 7.028 3.119 8.869 9.078 8.662 7.950 10.582 10.935 10.368 12.457 9.623 8.519 10.848 11.135 10.515 9.403 10.261 11.040 12.717 12.904 12.824 9.100 8.724 7.201 6.588 9.403 9.036 10.924 9.672 9.093 9.069 9.550 9.332 7.970 11.346 11.348 11.154 6.590 5.103 4.435 3.464 4.748 5.230 4.871 5.709 3.765 7.112 4.799 5.224 3.677 3.334 2.509 2.744 2.225 5.085 5.675 3.476 3.355 3.778 2.236 2.698 5.633 5.999 7.450 7.733 5.822 6.223 5.199 6.283 5.322 5.330 4.789 6.443 7.194 4.861 5.657 4.358 7.047 6.520 5.327 8.371 9.803 9.947 10.525 10.577 12.062 10.417 8.121 10.145 10.185 12.609 12.446 12.178 11.290 10.309 9.540 9.413 9.502 8.828 9.321 8.758 9.563 8.814 8.069 8.997 8.947 10.529 7.789 8.633 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 -19.971 -19.915 -15.860 -14.700 -13.424 -12.652 -14.560 -16.323 -14.908 -14.343 -15.482 -13.755 -13.195 -11.962 -11.932 -10.929 -12.038 -11.818 -12.136 -10.356 -13.832 -11.083 -13.011 -11.275 -12.462 -11.399 -13.116 -12.116 -9.734 -10.054 -10.248 -13.017 -13.047 -12.782 -12.051 -14.459 -14.563 -14.956 -14.267 -15.050 -14.362 -14.753 -14.845 -13.811 -12.318 -14.657 -15.180 -15.184 -13.966 -15.352 -14.133 -14.265 -13.398 -13.218 -11.775 -11.244 -14.152 -15.607 -16.529 4.751 6.300 4.951 4.358 4.455 3.518 5.186 5.727 3.334 6.212 5.141 4.787 5.583 5.743 4.709 4.055 7.162 8.175 9.583 8.116 6.324 5.647 7.320 7.289 7.937 9.877 9.591 10.277 7.844 9.083 7.378 4.557 3.562 2.150 1.377 3.650 2.729 1.396 3.210 0.545 2.360 1.027 0.187 5.097 3.819 4.666 3.353 1.024 4.239 -0.484 2.732 -0.562 1.808 0.442 0.200 -0.882 0.394 0.373 0.565 10.532 9.689 7.698 6.969 7.810 7.887 5.689 7.327 6.719 5.945 5.129 5.089 8.436 9.270 10.397 10.618 9.841 8.717 9.224 8.270 8.354 8.653 10.284 10.594 7.884 9.956 9.676 8.395 9.110 7.896 7.489 11.112 12.229 11.689 12.278 12.819 14.013 13.840 15.294 14.948 16.402 16.229 17.321 10.914 12.981 13.129 12.073 12.852 15.428 14.815 17.389 17.168 10.585 10.006 9.549 9.713 8.800 9.268 8.062 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 -15.911 -13.995 -13.517 -13.983 -13.949 -15.768 -17.552 -16.431 -16.254 -15.619 -15.360 -16.969 -11.147 -9.747 -8.757 -8.001 -9.465 -8.050 -10.477 -11.601 -9.682 -9.551 -7.360 -7.756 -8.035 -11.453 -10.171 -10.519 -8.750 -7.798 -8.260 -7.483 -7.806 -7.129 -9.366 -6.812 -8.816 -7.205 -9.519 -10.045 -9.672 -9.879 -10.122 -11.121 -9.625 -9.129 -8.754 -8.954 -8.979 -7.275 -7.123 -7.769 -8.686 -7.337 -8.972 -9.339 -6.736 -6.869 -7.604 -0.970 2.446 -0.298 1.263 -0.495 1.174 0.642 -0.279 1.469 -0.930 -1.753 -1.174 1.185 0.992 0.938 -0.006 2.195 2.095 2.229 2.043 0.095 3.092 1.804 3.054 1.356 1.950 1.535 3.226 1.947 1.963 1.005 0.227 3.401 4.491 2.696 1.705 3.689 3.475 1.055 0.151 0.671 -0.010 1.683 0.092 -0.829 1.865 2.410 3.929 4.595 2.062 0.572 0.273 -0.532 0.854 2.402 1.934 2.291 2.645 -0.014 9.934 10.148 10.714 8.194 8.222 9.975 8.399 7.396 7.539 10.973 9.435 9.866 8.956 8.463 9.631 9.768 7.560 6.982 6.408 8.819 7.886 8.140 7.761 6.581 6.194 6.775 5.639 5.996 10.463 11.620 12.723 13.244 12.121 10.843 10.323 11.292 12.339 13.015 13.076 14.136 15.535 16.522 12.637 14.052 13.999 15.638 16.977 17.023 16.006 17.162 17.483 18.837 18.869 19.819 14.844 17.739 16.254 17.976 16.715 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 -6.075 -9.090 -9.281 -8.077 -8.192 -10.550 -11.762 -13.019 -14.139 -15.365 -15.644 -16.312 -9.062 -9.424 -10.474 -10.666 -11.887 -11.606 -12.928 -13.182 -13.956 -14.917 -16.583 -16.099 -17.252 -6.930 -5.713 -5.287 -4.813 -6.868 -5.929 -4.907 -5.429 -5.005 -6.001 -7.194 -4.941 -6.306 -7.216 -6.650 -8.471 -7.906 -8.816 -5.797 -4.024 -4.587 -4.254 -6.952 -5.948 -9.173 -8.172 -9.784 -5.506 -6.394 -7.035 -7.929 -5.473 -6.268 -7.057 0.319 4.476 5.945 6.571 7.599 6.092 5.664 5.689 5.312 5.304 4.712 5.887 3.917 6.393 5.468 7.123 6.345 4.664 4.970 6.679 5.072 4.266 4.705 6.340 5.880 5.947 6.484 7.817 8.703 5.116 6.634 5.773 7.963 9.239 10.368 10.152 8.934 8.553 9.552 7.204 9.203 6.855 7.855 7.232 9.519 9.808 8.117 10.592 6.432 9.975 5.815 7.586 11.573 12.732 13.274 14.097 13.783 14.694 15.713 17.525 18.205 18.350 19.067 19.707 19.191 18.361 19.236 18.325 18.772 19.901 18.089 19.001 17.388 20.070 19.490 17.531 17.987 20.039 19.633 17.392 20.424 20.243 17.224 18.431 18.974 19.655 19.031 19.719 18.460 20.703 19.556 17.736 17.075 17.373 17.466 15.571 15.036 14.672 14.883 14.158 14.372 14.009 17.201 17.425 15.046 15.404 14.790 15.163 13.878 14.256 13.612 17.526 17.823 16.539 16.586 18.444 19.351 18.804 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 -6.208 -7.786 -6.939 -7.727 -4.545 -7.149 -4.702 -5.017 -7.105 -5.600 -8.393 -6.894 -8.289 -6.578 -7.147 -7.072 -8.006 -8.604 -9.052 -8.586 -9.931 -8.998 -10.343 -9.876 -10.281 -5.852 -6.610 -8.684 -9.228 -7.908 -10.291 -8.638 -11.020 -9.720 -5.962 -5.808 -5.072 -4.397 -4.975 -3.726 -5.720 -5.230 -6.769 -4.805 -3.029 -5.270 -5.661 -6.755 -5.228 -4.565 -3.060 -2.626 -5.232 -5.719 -6.024 -4.752 -4.514 -6.065 -4.952 14.524 16.562 15.373 16.392 11.715 12.446 13.290 14.369 15.843 13.738 17.349 15.241 17.048 12.829 13.323 14.852 15.546 12.851 12.700 11.626 13.633 11.484 13.491 12.417 12.277 12.174 12.889 11.900 13.579 10.906 14.462 10.655 14.211 12.834 15.375 16.853 17.239 16.419 17.254 16.577 16.884 14.792 17.326 18.319 17.237 17.395 15.817 17.179 18.484 18.962 19.143 20.093 20.307 20.776 19.549 18.286 21.005 20.184 21.364 20.739 19.645 21.580 21.033 17.443 18.530 19.018 17.660 17.735 21.161 19.223 22.651 21.682 15.388 14.094 14.025 14.381 14.068 12.634 11.867 12.070 10.537 10.740 9.973 8.662 15.370 13.265 14.574 14.565 12.302 12.662 9.946 10.304 8.117 13.567 13.468 12.175 11.585 14.687 14.646 15.968 13.295 13.509 14.671 14.671 16.806 16.123 15.879 11.768 10.528 10.749 11.373 10.256 11.589 12.406 9.710 9.848 9.581 12.074 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 -6.616 -5.717 -7.074 -2.267 -0.788 -0.236 0.860 -0.219 1.307 1.868 1.600 0.462 -2.645 -0.545 -0.635 -0.476 1.731 1.567 2.933 1.390 1.329 2.467 0.794 0.083 -0.285 -0.976 -0.492 -1.686 -2.282 0.351 1.523 0.755 -1.846 0.120 -0.223 2.096 -0.117 1.487 1.178 -2.015 -3.149 -2.862 -2.158 -4.374 -4.981 -5.664 -6.968 -7.092 -7.027 -7.284 -1.507 -3.303 -4.078 -5.112 -4.202 -5.711 -5.068 -5.832 -7.732 21.365 19.693 19.309 18.239 18.348 19.519 19.990 17.017 17.022 15.637 15.308 14.345 17.490 18.475 16.204 16.888 17.753 17.279 15.628 14.897 16.204 14.845 13.423 14.241 14.700 19.982 21.102 21.860 21.441 20.423 19.877 21.434 19.593 21.764 19.629 19.567 21.715 20.987 22.312 22.983 23.808 25.293 25.660 23.370 22.097 22.424 23.040 24.340 25.024 24.955 23.287 23.619 23.180 24.158 21.368 21.693 23.122 21.522 22.470 11.469 13.433 12.352 10.236 10.402 9.575 9.817 9.896 10.045 9.714 8.240 8.258 9.738 11.441 10.473 8.855 9.370 11.060 9.896 10.338 7.698 7.795 8.603 7.295 8.889 8.595 7.748 7.151 6.178 6.656 7.246 5.575 8.412 8.329 6.202 6.540 5.002 4.919 6.041 7.731 7.228 7.467 8.389 8.036 7.439 6.105 6.480 6.507 5.397 7.642 8.501 6.185 9.058 8.020 7.277 8.124 5.536 5.538 6.704 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 -6.882 -7.123 -7.336 -7.379 -3.387 -3.139 -3.659 -3.027 -3.898 -3.512 -4.229 -3.513 -2.687 -1.698 -2.853 -3.933 -2.087 -3.646 -4.960 -3.802 -2.445 -4.156 -5.262 -3.659 -1.571 -1.066 -3.611 -2.220 -4.803 -5.365 -6.278 -7.463 -6.170 -6.215 -5.823 -6.652 -5.867 -6.694 -6.302 -6.345 -5.294 -4.577 -5.711 -7.169 -5.486 -6.956 -5.564 -7.030 -6.789 -5.702 -6.500 -7.291 -7.220 -5.446 -4.197 -4.283 -7.156 -5.751 -5.286 24.553 26.019 24.431 25.950 26.144 27.611 28.134 28.957 28.257 29.731 30.358 31.638 31.736 30.892 32.674 25.814 27.815 27.751 28.177 30.245 29.816 29.709 30.553 32.405 30.171 30.966 33.319 32.747 27.667 28.141 27.064 27.044 29.391 30.320 31.658 29.849 32.522 30.713 32.049 32.900 27.007 28.393 29.900 29.101 32.025 28.820 33.553 30.348 33.706 26.198 25.123 25.678 26.853 24.129 24.933 26.131 24.655 23.684 23.366 4.527 5.418 8.492 7.661 6.624 6.767 8.113 8.749 5.606 5.501 4.304 4.057 3.050 2.933 2.159 5.883 6.668 4.686 5.782 6.406 5.364 3.442 4.544 4.649 3.614 2.161 2.247 1.387 8.548 9.852 10.460 10.191 9.511 10.707 10.567 11.954 11.670 13.055 12.913 13.999 8.016 10.533 8.676 9.249 9.609 12.067 11.561 14.015 13.727 11.267 11.905 13.094 13.403 12.383 12.567 11.654 11.190 13.320 11.638 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 -4.120 -3.335 -3.990 -3.666 -8.035 -8.827 -10.278 -10.578 -8.067 -8.796 -8.404 -11.184 -12.635 -12.814 -13.469 -13.077 -13.075 -13.145 -13.002 -10.910 -13.203 -12.397 -14.074 -12.224 -12.335 -13.716 -14.320 -11.232 -11.251 -9.867 -11.699 -12.162 -11.399 -11.303 -10.351 -12.111 -9.135 -9.937 -9.567 -14.212 -15.553 -15.465 -16.373 -15.874 -16.003 -16.324 -16.452 -16.020 -13.696 -16.293 -15.079 -16.805 -16.796 -15.073 -15.528 -17.254 -17.479 -15.805 -16.409 25.258 24.339 27.028 25.986 24.836 25.299 25.546 26.477 23.894 24.544 26.217 24.715 24.883 25.047 25.961 26.152 25.908 24.757 26.881 23.976 24.038 26.958 26.420 24.168 24.258 23.779 22.918 23.341 23.346 23.835 23.452 25.268 22.334 22.329 23.812 23.895 23.050 24.103 24.699 24.335 23.925 22.508 21.713 24.939 26.331 27.356 28.748 29.712 25.025 23.976 24.941 24.672 26.323 26.597 27.364 27.093 28.935 28.829 30.652 13.596 12.304 12.183 10.781 13.767 14.944 14.530 13.809 13.499 15.716 15.322 14.991 14.642 13.128 12.664 15.378 16.893 17.296 17.626 15.573 14.995 15.143 15.062 12.363 10.880 10.423 11.034 10.334 8.796 10.830 12.767 10.560 10.688 8.437 8.420 8.444 10.708 11.874 10.256 9.349 8.832 8.262 8.404 7.731 8.355 7.266 7.898 6.841 8.880 9.614 6.999 7.255 9.088 8.834 6.535 6.785 8.182 8.757 7.053 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 -16.367 -14.982 -14.359 -14.156 -12.657 -12.131 -14.796 -16.321 -16.947 -18.415 -19.236 -19.007 -20.283 -13.641 -14.624 -14.442 -14.518 -16.662 -16.614 -16.576 -16.735 -18.764 -18.202 -19.636 -20.456 -20.912 -11.967 -10.486 -10.143 -10.035 -12.426 -10.120 -10.013 -9.976 -9.644 -10.803 -10.602 -9.457 -8.301 -9.134 -8.352 -10.079 -8.732 -10.366 -7.363 -8.388 -8.733 -8.405 -10.035 -7.528 -8.282 -9.285 -12.014 -13.203 -13.251 -13.455 -14.411 -15.721 -14.339 29.396 29.766 22.187 20.832 20.576 19.681 20.848 20.913 20.678 20.847 20.600 21.104 19.847 22.839 20.095 21.711 19.951 20.152 21.885 21.406 19.677 21.145 21.678 20.915 19.459 19.658 21.382 21.226 19.810 19.541 22.107 21.941 21.409 18.910 17.498 16.880 16.160 16.779 17.426 15.302 16.984 19.166 17.458 16.858 17.118 18.501 14.868 15.218 14.778 17.428 15.908 17.307 17.161 16.598 17.123 16.373 17.076 16.639 16.488 5.911 6.825 7.645 7.077 6.972 7.600 5.683 5.802 4.425 4.624 3.641 2.459 3.839 7.568 7.698 5.138 5.151 6.489 6.164 3.717 4.082 5.491 2.307 1.705 4.744 3.085 6.203 6.059 5.592 4.410 5.731 5.336 7.012 6.520 6.160 5.371 4.412 7.503 8.273 7.262 9.737 7.462 5.587 8.083 7.836 8.220 8.166 6.469 6.980 10.275 9.791 10.177 5.777 5.063 3.620 2.685 5.872 5.199 7.285 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 -12.140 -13.167 -14.383 -16.418 -16.149 -15.525 -14.228 -15.246 -13.492 -13.074 -13.116 -12.028 -12.185 -12.877 -14.209 -14.914 -14.226 -16.129 -12.921 -14.087 -12.207 -12.440 -14.830 -14.031 -10.921 -9.809 -10.271 -10.065 -8.711 -7.503 -6.409 -6.489 -5.381 -10.812 -9.440 -8.406 -9.095 -7.809 -7.116 -5.315 -4.677 -10.884 -11.349 -12.743 -13.201 -11.387 -9.697 -11.037 -10.643 -11.875 -11.936 -13.426 -14.793 -14.716 -15.482 -15.364 -16.557 -13.046 -15.410 17.745 15.530 18.145 17.465 15.808 16.339 15.416 16.726 16.908 18.407 18.996 18.399 18.329 20.495 21.189 21.495 21.827 21.393 18.988 18.839 20.648 20.909 20.539 22.110 17.995 17.432 16.186 16.086 17.066 16.473 16.109 16.462 15.409 18.082 18.180 17.954 16.340 15.585 17.198 15.121 15.171 15.241 14.005 14.203 13.379 12.915 12.408 15.340 13.733 13.297 12.063 15.273 15.499 15.830 15.314 16.687 16.119 15.922 14.630 6.555 5.069 5.932 5.202 5.740 4.181 7.223 7.820 7.807 3.441 2.065 1.165 -0.040 2.259 2.541 1.217 0.266 1.176 4.217 1.631 3.092 1.363 3.138 3.075 1.732 0.899 0.127 -1.068 1.905 1.172 2.182 3.343 1.786 2.703 0.214 2.440 2.605 0.637 0.472 0.852 2.424 0.794 0.086 -0.532 -1.300 1.159 1.575 1.757 -0.682 2.042 0.785 -0.201 -0.774 -2.271 -3.064 0.010 1.257 0.426 -0.622 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 -14.559 -15.859 -13.809 -13.696 -13.074 -13.528 -12.788 -13.386 -12.605 -13.208 -14.666 -11.825 -12.758 -13.530 -12.332 -11.825 -12.037 -11.373 -11.662 -12.520 -9.880 -9.672 -11.689 -11.704 -9.522 -9.343 -9.948 -10.946 -11.166 -9.883 -8.831 -11.515 -12.779 -11.765 -12.994 -10.259 -11.985 -10.694 -13.632 -12.669 -12.504 -10.843 -12.121 -14.016 -12.797 -12.324 -9.963 -8.750 -8.702 -9.667 -8.914 -8.910 -10.822 -7.858 -9.849 -8.096 -7.585 -7.464 -7.189 17.212 17.358 16.691 17.064 15.918 15.596 18.299 19.335 18.779 17.099 17.316 18.049 19.605 19.208 17.943 19.525 15.311 14.193 12.861 12.771 14.513 15.859 15.596 14.166 14.388 13.840 15.938 11.830 10.498 10.053 9.966 9.550 10.050 8.143 9.261 11.933 10.546 9.519 9.914 11.099 8.193 7.746 7.500 9.383 8.214 9.630 9.780 9.348 7.820 7.179 9.959 11.767 9.865 9.731 9.631 9.642 7.238 5.751 5.274 0.501 -0.675 -2.661 -4.109 -4.917 -6.000 -4.134 -3.367 -5.576 -2.002 -4.505 -3.716 -2.693 -5.932 -6.202 -5.611 -4.403 -5.138 -4.446 -3.591 -5.079 -5.486 -3.532 -6.163 -4.071 -5.736 -6.402 -4.810 -4.174 -3.470 -4.076 -5.327 -6.035 -4.771 -7.330 -5.501 -3.472 -6.028 -5.384 -6.268 -3.986 -4.373 -5.561 -7.661 -7.154 -8.092 -2.193 -1.439 -1.361 -0.991 -0.045 -0.174 -1.729 -1.908 0.385 0.586 -1.716 -1.676 -0.248 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 -6.817 -6.282 -5.104 -6.826 -8.361 -6.148 -6.479 -4.444 -7.374 -7.133 -5.683 -5.408 -7.396 -7.205 -8.343 -7.205 -7.677 -7.817 -8.408 -6.704 -6.261 -9.142 -7.969 -8.720 -7.316 -6.272 -8.025 -4.755 -3.314 -3.113 -2.410 -2.554 -1.071 -0.344 -0.423 1.031 0.951 1.679 3.034 -5.006 -2.981 -2.842 -2.792 -0.844 -0.985 1.593 1.449 3.224 -3.741 -3.600 -4.282 -3.790 -4.288 -3.447 -4.110 -5.190 -3.501 -4.315 -2.557 6.046 5.424 6.020 7.780 5.290 4.357 5.805 5.330 4.003 3.450 3.707 3.979 1.944 1.282 1.703 -0.240 3.411 3.889 1.781 1.511 1.599 2.152 2.418 0.836 -0.707 -0.553 -0.534 3.604 3.821 5.217 5.382 3.683 3.668 4.865 2.452 4.844 2.431 3.627 3.605 3.371 3.071 2.764 4.517 5.803 1.530 5.766 1.492 4.291 6.215 7.593 7.646 8.264 8.518 8.576 9.496 10.008 9.724 6.054 7.855 0.615 -2.587 -2.062 -2.015 -2.059 -2.636 -3.581 -1.956 0.000 1.366 1.794 2.946 1.251 2.620 3.562 2.454 -0.716 2.070 0.910 0.545 3.040 2.990 4.279 4.085 3.422 2.009 1.816 0.873 1.223 1.817 2.798 -0.091 0.186 0.203 0.434 0.466 0.696 0.712 0.972 -0.046 1.911 -0.581 -0.720 0.011 0.422 0.478 0.887 1.616 1.250 1.805 3.172 4.098 0.798 -0.482 -1.513 -1.291 -2.645 0.472 1.896 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 -5.272 -4.374 -2.463 -3.356 -2.632 -3.913 -5.404 -6.112 -5.188 -5.090 -7.333 -8.278 -9.423 -8.848 -5.768 -6.422 -7.008 -7.854 -7.731 -9.665 -10.292 -9.121 -9.895 -8.311 -8.742 -4.499 -3.552 -2.472 -2.070 -2.926 -3.975 -3.342 -2.991 -3.217 -4.594 -4.087 -2.560 -2.106 -4.339 -4.797 -1.991 -0.919 -1.422 -0.745 -0.637 0.455 0.307 1.551 -2.329 -0.029 -0.311 -1.540 1.668 2.256 -2.610 -3.168 -3.307 -3.268 -4.540 8.134 9.509 8.956 7.583 9.309 10.310 6.978 6.960 6.356 6.845 6.059 6.691 5.719 7.999 6.474 7.952 5.093 5.936 6.896 5.769 5.988 4.712 8.078 8.835 8.008 5.300 4.649 5.642 5.678 3.482 2.391 1.228 0.248 1.339 4.944 4.280 3.833 3.075 2.039 2.793 6.437 7.425 8.389 8.638 8.172 9.220 10.361 8.880 6.375 6.916 7.467 8.661 7.960 9.543 8.913 9.840 9.114 9.723 10.271 0.568 1.216 -0.244 -0.896 -2.826 -3.314 3.312 4.631 5.694 6.803 4.421 3.395 3.088 3.957 2.554 4.912 4.062 5.357 2.486 2.036 3.669 3.339 3.699 3.535 5.032 5.342 6.300 6.731 7.879 5.535 5.308 4.542 5.177 3.334 4.434 7.161 4.582 6.108 6.263 4.736 5.808 6.147 7.226 8.206 4.837 5.061 4.670 5.682 4.889 6.481 4.086 4.502 6.000 5.829 7.063 8.094 9.434 10.486 7.576 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -4.388 -3.493 -5.150 -3.360 -5.017 -4.122 -3.994 -3.141 -2.530 -5.153 -5.010 -2.904 -5.841 -2.670 -5.604 -3.077 -3.481 -3.636 -2.263 -1.976 -4.473 -5.474 -3.517 -4.157 -5.123 -3.817 -1.417 -0.055 -0.163 0.299 0.692 1.094 1.309 1.208 -0.705 -1.682 0.453 0.050 1.579 1.036 1.467 11.028 12.103 10.661 12.807 11.365 12.438 13.134 8.682 10.703 9.396 10.907 12.387 9.834 13.635 11.080 13.403 7.815 7.041 6.609 5.433 5.820 5.288 7.351 7.625 6.078 5.016 7.561 7.225 6.595 5.477 8.559 9.004 8.184 10.277 7.242 8.500 6.557 9.305 8.441 10.939 10.572 6.275 6.186 5.159 4.984 3.956 3.868 2.681 6.271 8.202 7.413 8.310 7.046 5.226 4.917 3.096 2.589 9.399 10.665 11.185 11.318 10.274 11.686 8.537 11.406 9.451 9.974 11.484 12.006 13.397 13.557 12.082 10.675 9.804 10.414 14.278 11.368 11.328 12.526 12.687 11.116 9.516 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H 14 1N 2 CA 3C 4O 5 CB 6 CG 7 CD1 8 CD2 9 CE1 10 CE2 11 CZ 12 1H 13 2H 14 3H 15 HA -21.669 -20.417 -20.469 -20.502 -19.292 -17.955 -17.240 -17.430 -16.001 -16.192 -15.477 -21.883 -22.456 -21.544 -20.277 -4.931 -4.312 -2.792 -2.295 -4.919 -4.386 -5.057 -3.221 -4.562 -2.727 -3.397 -4.538 -4.725 -5.960 -4.565 -5.834 -5.309 -5.491 -6.601 -6.154 -5.690 -4.690 -6.263 -4.263 -5.836 -4.836 -6.773 -5.184 -5.912 -4.270 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 N C C O C C C C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 -19.305 -19.441 -17.644 -17.981 -15.450 -15.787 -14.522 -20.479 -20.532 -19.440 -18.921 -21.927 -22.989 -22.127 -20.459 -20.416 -22.028 -23.961 -22.769 -22.986 -22.915 -21.211 -22.398 -19.098 -18.049 -18.261 -17.877 -16.721 -15.558 -15.711 -14.392 -19.540 -18.093 -16.690 -16.634 -14.269 -13.640 -18.907 -19.205 -17.981 -17.039 -20.351 -21.552 -22.700 -22.474 -23.930 -19.227 -19.527 -20.025 -20.642 -21.874 -21.264 -24.113 -24.672 -17.996 -16.841 -16.831 -17.869 -17.079 -5.994 -4.658 -5.955 -2.703 -5.079 -1.828 -3.016 -2.054 -0.581 0.043 -0.578 -0.199 -0.827 -0.709 -2.466 -0.275 0.870 -0.721 -1.875 -0.327 -0.144 -0.588 -1.754 1.270 1.969 3.472 4.074 1.536 2.029 2.944 1.453 1.741 1.676 0.458 1.957 0.713 1.760 4.066 5.528 6.355 5.855 5.745 4.878 5.096 5.279 5.083 3.540 5.794 5.478 6.785 5.151 3.832 4.934 5.221 7.620 8.511 8.830 9.009 9.792 -6.049 -7.191 -4.248 -7.034 -3.491 -6.277 -4.507 -4.409 -4.502 -3.629 -2.722 -3.996 -4.901 -2.562 -3.533 -5.522 -4.014 -4.443 -5.042 -5.859 -2.087 -2.003 -2.586 -3.905 -3.115 -3.264 -4.248 -3.739 -2.874 -2.089 -2.983 -4.640 -2.078 -3.802 -4.728 -3.614 -2.435 -2.302 -2.374 -1.975 -1.390 -1.387 -1.793 -0.805 0.375 -1.239 -1.540 -3.369 -0.396 -1.399 -2.788 -1.784 -2.190 -0.614 -2.301 -1.964 -0.468 0.141 -2.767 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 -17.000 -15.801 -17.964 -16.072 -17.376 -18.772 -15.910 -18.058 -16.329 -14.917 -19.019 -15.327 -15.664 -15.585 -15.915 -15.038 -14.137 -13.868 -12.400 -14.761 -14.846 -16.256 -13.466 -13.973 -14.080 -12.046 -12.306 -11.809 -15.709 -14.925 -14.279 -17.176 -17.583 -18.890 -19.522 -17.776 -16.261 -17.861 -16.808 -17.999 -18.595 -19.323 -20.622 -20.605 -19.662 -18.819 -20.735 -21.442 -21.632 -21.671 -20.742 -20.209 -23.127 -23.947 -22.379 -21.398 -23.445 -23.212 -24.864 9.499 9.523 9.187 9.234 9.021 7.984 8.056 10.185 10.523 9.715 9.087 9.184 8.917 9.235 10.709 11.545 8.948 7.443 7.176 6.723 8.777 8.606 9.459 9.303 7.076 6.330 6.965 8.047 6.486 7.364 5.812 11.027 12.445 12.494 11.481 13.028 13.873 10.329 12.983 12.229 13.732 13.672 13.809 12.902 12.918 14.474 14.836 13.536 12.119 11.213 10.004 9.458 10.755 11.869 12.125 11.756 10.350 9.993 11.587 -4.239 -4.935 -5.166 -6.221 -6.416 -2.774 -2.263 -2.532 -2.506 -4.558 -4.956 -7.001 0.123 1.576 1.802 1.871 1.986 1.930 2.269 2.944 -0.389 2.131 1.311 2.993 0.936 1.699 3.324 2.023 2.484 3.797 3.265 1.908 2.127 2.917 3.149 0.725 0.201 1.841 2.650 0.032 0.737 3.292 4.023 5.265 6.034 3.042 4.342 3.378 5.465 6.658 6.466 7.419 6.759 7.089 4.830 7.548 5.813 7.522 7.040 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 -20.562 -19.692 -18.238 -17.557 -19.789 -19.075 -19.111 -18.305 -18.383 -17.869 -21.013 -20.070 -20.827 -19.327 -19.582 -18.076 -18.231 -17.752 -16.329 -16.103 -15.106 -16.112 -14.673 -14.136 -14.656 -18.316 -15.658 -16.281 -16.805 -14.046 -13.188 -14.838 -13.997 -13.683 -14.866 -15.408 -17.014 -16.842 -16.827 -16.001 -18.050 -18.079 -17.948 -17.808 -15.928 -18.959 -18.816 -17.106 -18.334 -16.926 -18.591 -18.252 -17.734 -17.781 -16.465 -15.945 -18.931 -20.271 -21.406 9.572 8.383 8.650 7.765 8.126 6.841 5.745 6.461 4.767 5.152 10.023 7.526 8.046 8.941 5.691 7.082 3.791 9.850 10.151 9.923 9.350 11.628 12.038 13.010 12.722 10.546 9.534 11.767 12.239 11.159 13.409 13.819 12.491 13.158 11.994 13.497 10.365 10.168 8.668 8.191 10.868 10.606 12.375 10.823 10.630 10.491 11.245 10.815 9.572 12.694 12.899 12.594 7.924 6.454 5.788 4.931 5.923 6.406 5.870 5.244 4.978 5.385 5.868 3.474 3.148 3.995 2.077 3.425 2.254 4.500 5.513 3.187 2.937 4.853 1.225 3.862 5.183 5.551 7.049 7.448 5.195 5.541 4.490 6.910 4.783 4.975 4.138 5.754 5.570 4.823 4.353 3.557 7.083 7.680 6.934 7.877 9.348 9.666 10.427 9.989 11.499 9.740 7.530 9.682 9.543 11.961 11.919 11.679 9.886 10.431 8.727 9.085 9.347 8.928 9.617 8.485 9.044 8.168 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 -21.775 -21.886 -18.384 -17.985 -18.814 -18.912 -20.392 -20.296 -15.938 -14.665 -13.495 -12.652 -14.423 -16.388 -14.785 -13.365 -14.950 -14.783 -13.430 -12.301 -12.294 -11.262 -12.570 -12.344 -12.846 -10.848 -14.118 -11.360 -13.590 -11.895 -12.881 -12.398 -13.921 -12.577 -10.599 -10.281 -10.606 -13.437 -13.499 -13.013 -12.191 -14.976 -15.135 -15.309 -15.115 -15.462 -15.267 -15.440 -15.591 -14.256 -12.908 -15.332 -15.550 -15.324 -14.983 -15.596 -15.251 -14.786 -13.536 4.721 6.617 8.336 6.268 6.282 4.844 6.043 7.485 6.168 5.555 5.871 5.030 6.179 6.849 4.492 6.349 7.119 5.509 7.077 7.451 6.550 6.044 8.905 9.804 11.215 9.858 7.738 7.379 9.005 9.196 9.406 11.566 11.198 11.878 9.072 9.724 10.816 6.339 5.458 4.046 3.467 5.426 4.656 3.268 5.335 2.559 4.627 3.239 2.540 6.756 5.872 6.436 4.944 2.743 6.406 1.487 5.152 2.647 3.493 8.349 7.331 8.479 10.385 7.473 8.488 10.054 9.042 7.794 7.302 8.239 8.492 5.927 7.258 7.200 5.790 5.861 5.162 8.744 9.656 10.893 11.293 10.047 8.831 9.138 8.513 8.517 9.135 10.386 10.838 7.982 10.055 9.246 8.328 7.816 9.423 8.077 11.494 12.703 12.349 13.033 13.102 14.392 14.365 15.615 15.563 16.813 16.787 17.968 11.146 13.505 13.240 12.324 13.422 15.634 15.543 17.757 18.481 11.286 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 -13.144 -11.641 -10.981 -13.934 -15.430 -16.223 -15.744 -14.204 -13.429 -13.746 -13.621 -15.705 -16.053 -15.900 -17.276 -16.723 -15.727 -15.005 -11.108 -9.654 -8.778 -7.739 -9.474 -8.000 -10.314 -11.672 -9.409 -9.808 -7.808 -7.362 -7.791 -11.309 -9.855 -10.369 -9.170 -8.334 -8.351 -7.337 -8.970 -8.403 -10.001 -7.329 -10.038 -8.690 -9.488 -9.575 -8.947 -8.228 -10.287 -10.613 -9.051 -9.210 -8.628 -9.597 -10.447 -7.345 -6.571 -6.085 -5.803 2.114 2.022 1.076 1.864 1.801 1.845 0.497 3.986 1.401 2.666 0.930 2.644 0.936 2.692 1.942 0.146 0.673 -0.248 2.987 2.956 3.183 2.565 4.074 4.205 3.754 3.726 2.018 4.998 3.571 3.908 5.231 3.465 2.942 4.627 4.075 4.350 3.159 2.804 5.570 7.070 4.571 4.583 5.495 5.609 2.528 1.344 1.664 0.858 2.826 1.078 0.515 2.831 3.204 4.095 4.752 3.968 4.236 2.910 2.005 10.863 10.566 10.952 9.583 9.896 8.588 10.634 10.769 11.604 8.896 9.141 10.513 8.032 8.000 8.808 10.344 11.699 10.380 9.863 9.507 10.746 10.895 8.478 8.066 7.239 9.551 9.054 8.907 7.213 8.883 7.803 7.544 6.694 6.606 11.620 12.832 13.794 14.363 13.488 12.651 11.469 12.543 13.403 14.531 13.969 14.885 16.251 16.811 13.490 15.023 14.439 16.783 18.103 18.885 18.314 17.776 19.070 19.663 18.894 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 -6.009 -9.786 -8.397 -6.735 -7.593 -5.721 -7.217 -9.469 -10.367 -9.803 -9.383 -10.388 -11.390 -11.527 -10.232 -9.895 -9.325 -10.132 -8.779 -11.355 -10.680 -9.405 -11.041 -12.351 -12.343 -11.683 -9.633 -9.145 -9.068 -10.571 -9.875 -9.792 -9.256 -8.986 -7.952 -10.133 -9.980 -8.336 -9.914 -9.731 -9.994 -10.696 -10.750 -12.173 -12.815 -12.851 -14.130 -14.164 -14.803 -10.731 -8.730 -10.603 -10.592 -12.295 -12.358 -14.624 -14.683 -15.817 -9.437 2.821 3.460 2.320 3.379 4.908 4.868 4.729 4.124 4.969 6.388 6.844 4.308 5.038 4.293 4.508 3.731 2.581 4.102 3.594 4.979 3.273 4.364 6.044 5.075 4.706 3.240 5.231 2.296 1.985 4.982 3.506 7.080 8.473 8.895 9.454 6.677 9.142 8.513 8.629 9.011 10.513 11.127 8.165 8.546 9.585 7.856 9.935 8.207 9.247 8.178 8.768 8.327 7.120 10.117 7.053 10.737 7.677 9.518 11.104 20.877 16.316 18.664 17.106 17.307 18.856 19.779 20.188 21.016 21.100 22.148 22.396 23.295 24.626 25.330 26.323 26.087 27.552 20.618 20.597 22.295 22.838 23.479 22.805 25.203 24.453 25.049 25.146 26.848 27.733 28.313 19.995 19.977 18.531 18.222 19.170 20.420 20.538 17.649 16.213 16.025 16.807 15.424 15.793 15.108 16.807 15.439 17.139 16.455 17.933 15.891 14.367 15.647 14.326 17.335 14.910 17.923 16.710 14.997 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 -9.652 -9.345 -10.048 -8.691 -7.275 -6.804 -6.437 -5.496 -5.128 -4.657 -8.880 -10.666 -8.730 -8.992 -7.451 -6.801 -5.133 -4.481 -3.647 -8.302 -7.935 -7.767 -8.612 -9.080 -8.677 -7.943 -9.037 -7.567 -8.661 -7.926 -7.554 -7.754 -7.019 -9.289 -9.962 -7.665 -9.604 -7.000 -8.938 -7.558 -6.669 -6.414 -4.912 -4.105 -6.876 -6.132 -8.365 -6.007 -6.976 -6.715 -5.484 -8.505 -8.902 -8.740 -4.576 -3.152 -2.474 -3.013 -3.210 12.561 12.916 13.693 13.285 12.790 11.701 13.419 11.240 12.959 11.869 10.592 12.821 14.346 13.095 11.217 14.256 10.398 13.445 11.514 12.349 12.639 14.143 14.789 12.083 12.113 11.052 13.200 11.079 13.227 12.166 12.194 11.727 12.127 11.065 12.689 10.214 14.018 10.261 14.066 11.292 14.694 16.148 16.381 15.559 16.841 16.342 16.576 14.147 16.507 17.904 17.007 15.556 16.736 17.251 17.490 17.794 18.353 18.296 18.853 14.756 13.296 12.679 15.711 15.507 16.248 14.581 16.065 14.396 15.138 14.382 14.993 15.519 16.730 16.963 14.008 16.637 13.681 14.996 12.740 11.317 11.085 10.493 10.466 9.010 8.467 8.205 7.119 6.856 6.312 4.981 13.261 11.065 10.762 10.607 9.089 8.624 6.700 6.235 4.650 11.530 11.327 11.108 11.493 12.611 13.713 12.835 11.988 10.488 12.523 13.960 13.162 11.913 13.591 10.487 10.221 11.475 12.564 9.125 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 -4.545 -5.467 -2.635 -2.414 -3.139 -4.440 -4.947 -5.978 -6.177 -1.294 -0.562 -1.318 -1.360 0.813 1.653 3.024 3.845 5.147 -0.889 -0.448 1.316 0.688 1.150 1.781 3.539 2.898 3.348 4.002 5.632 5.740 4.979 -1.913 -2.681 -1.776 -1.718 -3.814 -4.584 -4.708 -1.855 -3.102 -3.398 -4.721 -5.529 -4.132 -5.094 -1.078 -0.180 -1.013 -0.680 0.640 1.622 2.280 1.226 1.089 2.049 -0.006 -1.149 0.473 -0.022 19.516 18.547 16.919 19.572 18.390 20.416 19.759 19.040 18.130 18.897 19.471 20.687 20.924 19.880 20.487 20.893 21.538 21.890 18.927 18.726 19.009 20.610 21.358 19.759 20.016 21.600 22.427 20.837 21.023 22.396 22.498 21.460 22.675 23.653 23.649 22.172 21.206 23.347 21.237 23.162 21.726 20.456 23.429 24.260 23.180 24.495 25.486 26.550 26.960 26.108 25.066 25.596 25.481 24.366 23.948 23.666 24.477 24.985 26.429 9.278 9.978 9.862 9.258 8.153 9.868 8.306 10.794 9.281 11.320 12.488 13.027 14.218 11.947 13.074 12.531 13.649 13.017 10.432 13.255 11.551 11.161 13.468 13.861 12.165 11.725 14.013 14.454 12.713 13.707 12.192 12.149 12.576 13.329 14.545 13.482 12.781 13.884 11.198 11.710 14.368 13.365 13.187 13.870 14.878 12.611 13.270 13.996 15.092 12.137 11.592 10.316 9.271 8.606 7.827 8.725 11.638 13.961 11.346 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 1.191 2.382 1.091 2.575 3.132 0.636 2.889 1.944 -0.741 -0.111 -2.099 -2.958 -4.451 -5.137 -2.510 -1.961 -1.988 -1.363 -2.098 -2.451 -2.484 -2.354 -2.799 -3.356 -1.742 -0.944 -2.567 -3.008 -1.411 -0.401 -2.157 -3.015 -2.216 -3.048 -4.966 -6.418 -6.649 -6.766 -7.115 -7.861 -7.279 -9.141 -7.978 -9.838 -9.257 -9.946 -4.408 -6.786 -6.377 -7.813 -6.292 -9.590 -7.529 -10.825 -10.816 -6.721 -6.954 -8.460 -9.006 26.956 24.869 24.153 26.628 24.989 26.240 24.483 23.093 23.984 22.811 26.989 28.015 27.774 27.133 29.412 29.376 30.792 30.674 30.794 31.979 29.730 26.639 27.954 30.083 29.786 29.011 28.724 31.141 31.463 30.509 32.794 32.071 28.823 29.821 28.290 28.096 28.084 29.131 29.311 28.906 29.101 28.348 28.737 27.982 28.177 27.819 28.815 27.188 30.059 29.725 29.532 28.198 28.887 27.551 28.225 26.902 26.792 26.802 25.846 12.513 12.333 11.368 10.446 10.050 9.082 7.740 7.319 9.324 8.216 13.402 14.072 13.775 14.550 13.579 12.146 11.565 10.220 9.150 8.730 8.502 12.530 15.127 13.611 14.240 12.161 11.543 11.478 12.183 10.139 9.229 7.910 8.827 7.682 12.681 12.367 10.843 10.238 12.992 14.244 15.503 14.144 16.661 15.301 16.560 17.701 12.077 12.813 13.243 12.282 15.581 13.174 17.632 15.223 17.661 10.264 8.808 8.511 7.993 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 -6.342 -6.384 -6.591 -6.449 -6.924 -5.320 -7.201 -5.452 -7.493 -5.737 -9.133 -10.605 -10.883 -11.964 -8.670 -11.018 -11.071 -9.924 -10.141 -10.929 -10.450 -8.735 -7.980 -8.622 -6.771 -9.062 -10.658 -8.203 -8.807 -12.130 -12.976 -13.143 -14.120 -12.242 -12.932 -12.258 -12.481 -13.946 -11.219 -12.512 -12.777 -13.991 -11.285 -12.998 -12.501 -12.218 -12.346 -10.963 -9.950 -13.002 -14.447 -15.096 -16.525 -17.429 -11.444 -12.973 -12.446 -12.998 -15.002 25.441 24.632 25.576 27.582 24.960 25.566 23.925 24.103 25.318 25.557 27.875 27.953 28.636 29.149 28.629 26.955 28.524 28.649 29.304 28.373 27.329 29.548 30.511 31.362 30.378 28.231 30.243 28.609 29.980 28.758 27.917 26.488 26.192 27.925 26.972 29.350 29.611 28.374 27.609 25.981 27.323 26.938 29.799 29.943 29.315 25.600 24.196 23.620 24.239 23.415 23.887 23.103 23.617 22.524 25.852 24.160 23.582 22.361 23.724 8.456 9.721 10.885 8.276 7.682 8.134 9.673 9.847 11.423 11.544 8.845 8.595 7.251 7.026 9.267 8.583 9.385 6.358 5.031 4.101 3.712 4.478 5.398 5.993 5.496 6.559 5.153 4.422 3.491 3.740 2.827 3.381 4.045 1.472 0.486 0.896 4.069 2.710 1.617 0.589 -0.524 0.697 1.024 1.415 -0.156 3.105 3.601 3.908 3.639 2.457 2.265 1.122 0.892 1.358 2.560 4.478 1.546 2.692 3.176 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 -14.457 -14.515 -15.131 -16.698 -16.687 -17.505 -18.372 -17.048 -10.915 -9.602 -8.852 -7.653 -9.942 -10.516 -10.860 -11.987 -13.094 -13.124 -14.171 -11.744 -9.022 -10.669 -9.047 -9.786 -11.411 -10.007 -11.174 -11.897 -12.299 -13.972 -14.148 -15.018 -9.557 -8.905 -8.857 -9.184 -10.522 -9.471 -7.900 -8.453 -8.384 -9.773 -9.941 -7.874 -6.477 -7.790 -6.072 -8.202 -7.690 -8.548 -5.769 -6.483 -6.932 -8.687 -7.691 -5.432 -5.540 -6.956 -10.767 24.937 23.231 22.055 24.518 23.804 21.798 22.919 22.094 22.443 21.824 21.474 21.654 20.557 20.945 19.682 19.044 18.753 17.754 19.460 21.969 22.493 19.979 19.970 21.527 21.533 19.019 19.943 18.838 17.213 17.531 20.225 19.236 20.981 20.619 19.098 18.554 20.853 21.042 21.011 18.409 16.915 16.337 15.526 16.464 17.045 14.935 16.808 18.875 16.611 16.814 16.558 18.104 14.604 14.510 14.614 17.613 15.871 16.773 16.755 2.020 0.220 1.381 1.464 -0.158 0.618 1.553 2.225 4.479 4.817 3.532 3.432 5.606 6.972 7.769 7.031 7.658 8.497 7.445 4.688 5.425 5.057 5.747 7.516 6.831 7.802 8.767 6.078 8.660 8.978 6.802 7.926 2.549 1.257 1.114 0.076 2.660 0.438 1.240 2.151 2.084 1.792 0.901 3.459 3.698 3.508 5.153 2.975 1.319 4.226 3.043 3.497 2.943 3.084 4.535 5.485 5.231 5.772 2.536 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 -12.151 -12.598 -13.190 -13.025 -14.518 -12.644 -10.599 -12.180 -12.847 -14.617 -15.012 -14.977 -12.945 -13.144 -11.575 -12.312 -12.710 -12.037 -12.637 -12.210 -13.033 -14.489 -14.725 -15.342 -11.835 -13.780 -11.169 -12.316 -12.988 -12.627 -10.792 -10.062 -10.689 -10.811 -8.622 -7.925 -7.633 -8.302 -6.653 -10.337 -10.075 -8.626 -8.094 -8.568 -6.998 -6.112 -6.458 -11.092 -11.714 -13.127 -13.643 -11.764 -10.091 -10.989 -11.120 -12.228 -12.353 -13.747 -15.112 16.236 16.587 15.779 16.931 16.654 16.416 17.411 15.177 17.988 15.948 17.577 16.247 15.384 17.007 16.493 17.787 18.199 17.288 16.902 19.639 20.570 20.590 21.029 20.162 18.416 18.167 19.690 19.948 20.218 21.569 16.944 16.057 14.661 14.069 15.994 17.326 17.431 18.153 16.737 17.271 16.495 15.812 15.197 18.141 17.376 16.156 16.796 14.128 12.768 12.857 11.893 12.314 11.991 14.621 12.090 13.086 11.411 14.010 14.161 2.305 0.880 0.189 3.357 3.096 4.750 3.244 2.454 3.309 2.285 2.829 3.986 4.846 5.502 4.882 0.441 -0.938 -1.973 -2.959 -1.092 -0.197 -0.667 -1.780 0.094 1.022 -1.042 -0.806 -2.122 0.824 -0.250 -1.749 -2.709 -2.752 -3.808 -2.198 -2.487 -3.986 -4.699 -4.498 -0.944 -3.695 -1.133 -2.699 -2.187 -1.937 -3.924 -5.457 -1.621 -1.624 -2.214 -2.748 -0.159 0.490 -0.780 -2.206 0.436 -0.088 -2.145 -2.735 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 -15.005 -15.828 -15.611 -16.914 -13.307 -15.766 -14.789 -16.007 -13.985 -13.799 -13.289 -13.701 -12.753 -11.598 -13.329 -13.335 -14.724 -12.486 -10.839 -14.377 -12.800 -13.216 -12.395 -11.849 -11.810 -11.744 -10.434 -10.455 -12.081 -12.443 -9.783 -10.071 -9.812 -11.849 -11.816 -10.390 -9.468 -12.293 -13.718 -12.278 -14.112 -11.901 -12.490 -11.635 -14.403 -13.760 -11.824 -11.706 -13.289 -15.153 -13.958 -13.503 -10.213 -8.854 -8.511 -9.385 -8.951 -9.075 -10.978 14.104 13.509 15.536 15.346 14.779 13.384 16.093 16.073 14.716 14.700 13.328 12.809 15.781 15.534 17.154 15.181 14.944 15.761 15.494 17.182 17.917 17.334 12.742 11.402 10.498 10.972 11.676 12.805 13.185 10.954 11.879 10.808 13.439 9.203 8.276 8.174 7.803 6.922 7.074 5.868 5.808 8.843 8.621 6.605 7.227 7.922 6.286 5.011 5.560 5.867 4.944 5.720 8.505 8.436 6.978 6.170 9.313 11.048 8.800 -4.262 -4.931 -2.271 -1.020 -1.727 -2.378 -1.848 -3.119 -4.812 -6.295 -6.748 -7.768 -6.576 -5.786 -6.228 -4.244 -6.794 -7.620 -6.373 -6.489 -6.781 -5.170 -5.993 -6.366 -5.132 -4.017 -6.873 -7.737 -5.177 -7.147 -6.040 -7.408 -7.411 -5.321 -4.147 -3.596 -4.297 -4.690 -5.237 -3.570 -6.002 -6.230 -3.379 -5.487 -4.415 -5.903 -2.683 -3.893 -3.344 -6.283 -5.372 -6.889 -2.342 -1.725 -1.390 -1.142 -0.471 -0.988 -1.805 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 -8.119 -9.827 -8.068 -7.246 -6.843 -6.833 -6.566 -5.432 -4.510 -6.564 -7.503 -5.165 -5.405 -4.842 -7.111 -7.115 -5.733 -5.613 -7.461 -7.494 -8.653 -7.683 -7.311 -7.866 -8.429 -6.714 -6.563 -8.820 -9.547 -8.411 -8.162 -6.720 -8.300 -4.692 -3.307 -3.057 -2.473 -2.387 -0.940 -0.235 -0.302 1.108 1.039 1.744 3.067 -4.825 -3.153 -2.605 -2.562 -0.726 -0.847 1.652 1.530 3.605 -3.503 -3.294 -4.164 -3.724 -3.693 8.845 9.038 9.178 6.630 5.213 4.894 5.739 5.088 5.745 7.295 4.535 4.049 5.539 6.628 3.659 3.224 3.439 3.827 1.729 1.170 1.802 -0.348 3.008 3.762 1.594 1.200 1.402 1.251 1.773 2.827 -0.681 -0.828 -0.607 3.157 3.305 4.751 4.988 2.928 3.019 4.219 1.897 4.296 1.974 3.173 3.249 2.823 2.629 1.919 3.603 5.084 0.971 5.221 1.108 2.916 5.717 7.140 7.478 8.157 7.980 -2.402 0.098 0.135 -1.422 -1.150 0.349 1.181 -1.725 -0.864 -1.654 -1.668 -1.804 -2.709 -0.690 0.682 2.111 2.737 3.884 2.079 3.506 4.277 3.456 -0.019 2.661 1.618 1.506 4.003 5.191 3.671 4.514 4.365 3.361 2.609 1.996 2.543 2.990 4.032 1.383 1.809 1.656 2.352 2.046 2.743 2.590 2.974 1.083 3.359 1.066 0.569 1.237 2.470 1.928 3.162 2.251 2.224 2.628 3.843 4.752 1.411 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 -2.654 -3.038 -3.515 -2.833 -3.980 -2.254 -4.664 -3.732 -1.685 -2.614 -2.437 -3.073 -5.384 -6.268 -5.621 -5.589 -7.581 -8.315 -9.496 -8.830 -5.711 -6.452 -7.369 -8.201 -7.636 -9.203 -9.794 -10.324 -9.770 -8.110 -8.974 -5.101 -4.438 -3.256 -3.026 -3.956 -5.168 -4.716 -3.546 -5.554 -5.141 -5.149 -3.405 -3.317 -5.715 -5.811 -2.502 -1.319 -1.769 -1.132 -0.659 0.694 0.995 1.530 -2.710 -0.629 -0.509 -1.298 1.289 7.785 8.618 9.728 8.132 5.505 7.310 7.662 9.022 8.098 6.741 7.242 8.659 6.993 7.276 6.732 7.387 6.542 7.236 6.373 8.599 6.434 8.331 5.518 6.558 7.374 5.333 6.660 6.515 8.817 9.363 8.578 5.537 4.922 5.781 5.952 3.550 2.640 1.253 1.097 0.367 5.045 4.804 3.660 3.112 2.535 3.084 6.312 7.153 8.404 8.826 7.542 8.211 8.578 8.385 6.150 6.581 6.656 8.232 8.090 0.304 -0.921 -0.790 -2.115 1.394 2.861 1.058 1.688 0.663 0.027 -2.220 -2.906 3.881 5.057 6.332 7.357 4.771 3.623 3.175 4.096 3.146 5.148 4.498 5.654 2.794 3.177 2.177 3.853 3.611 3.845 5.166 6.262 7.452 7.911 9.093 6.977 6.748 6.266 5.949 6.221 5.416 8.254 6.054 7.730 7.674 6.002 6.981 7.354 8.112 9.060 6.028 6.299 7.419 5.312 6.036 7.953 5.428 5.497 4.409 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 15 N CA C O CB CG CD1 CD2 CE1 ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 2.398 -2.859 -3.357 -3.655 -3.406 -4.652 -4.344 -3.713 -4.697 -3.436 -4.421 -3.789 -3.513 -3.351 -2.641 -5.214 -5.232 -3.440 -5.183 -2.949 -4.695 -4.145 -4.191 -4.517 -3.304 -3.250 -5.661 -6.422 -4.383 -4.843 -6.401 -5.275 -2.326 -1.114 -0.278 0.877 -0.329 -0.979 -1.722 -0.720 -0.808 -2.385 -1.405 -0.332 0.689 -0.115 -1.130 8.810 9.000 10.229 9.922 10.730 10.605 11.323 12.573 10.737 13.233 11.393 12.642 13.294 8.637 11.031 9.707 11.245 13.028 9.778 14.197 10.935 12.999 8.762 8.389 7.739 7.630 7.382 7.134 8.134 9.253 7.759 6.441 7.318 6.689 7.750 7.477 6.082 4.762 4.163 4.274 8.819 7.426 5.913 6.770 5.896 4.750 3.429 5.474 7.701 8.396 9.864 10.739 7.681 6.387 6.404 5.168 5.198 3.966 3.978 2.789 6.934 8.312 7.468 8.323 7.344 5.157 5.210 3.026 2.127 10.132 11.539 12.215 13.426 11.419 13.041 9.405 12.094 10.728 11.054 11.447 12.059 12.779 13.059 10.893 10.466 11.219 9.284 13.037 10.472 12.749 10.061 11.202 8.678 9.002 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H -19.172 -18.202 -18.918 -19.933 -17.176 -15.930 -15.128 -15.574 -13.971 -3.312 -2.179 -0.878 -0.886 -2.550 -1.717 -1.898 -0.765 -1.128 -4.604 -4.622 -4.989 -5.660 -5.695 -5.512 -4.379 -6.476 -4.209 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 N C C O C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 -14.417 -13.615 -19.754 -19.785 -18.655 -17.715 -16.926 -17.594 -15.402 -16.192 -13.353 -14.143 -12.723 -18.396 -19.026 -17.986 -16.827 -19.552 -20.655 -18.412 -17.590 -19.837 -19.954 -20.861 -20.334 -21.551 -18.427 -18.541 -17.466 -18.395 -17.443 -17.941 -18.670 -17.456 -16.297 -15.196 -16.498 -19.335 -16.452 -17.353 -18.390 -17.386 -15.761 -17.559 -18.011 -16.929 -16.026 -19.268 -20.330 -21.592 -22.153 -22.064 -16.980 -18.243 -19.003 -19.672 -20.563 -19.958 -21.611 0.005 -6.306 -0.177 -5.172 -3.283 -5.465 -3.228 -3.767 -4.213 -4.568 -2.085 -3.665 -3.597 -5.608 -2.360 -6.673 -2.632 -3.635 -0.625 -7.350 -1.268 -3.335 0.739 -7.049 0.417 -5.041 0.236 -4.550 1.542 -4.853 2.503 -5.427 2.163 -5.573 2.063 -3.513 1.138 -2.999 2.123 -2.487 0.216 -4.012 1.409 -5.541 3.050 -3.657 1.364 -1.964 0.111 -3.087 1.286 -3.585 1.230 -1.879 2.990 -1.856 2.191 -3.003 3.699 -5.749 4.697 -6.311 6.103 -5.987 6.708 -6.750 4.452 -7.821 5.208 -8.473 5.214 -7.959 5.848 -9.592 3.943 -5.617 4.542 -5.916 3.394 -8.015 4.804 -8.234 5.842 -10.007 6.333 -10.018 6.617 -4.847 7.979 -4.441 8.644 -3.591 7.993 -3.100 7.767 -3.588 6.983 -4.368 6.856 -3.512 7.846 -3.085 5.671 -3.238 6.098 -4.250 8.579 -5.306 7.222 -2.697 8.728 -3.307 7.503 -5.285 5.996 -4.595 4.872 -3.580 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 -22.871 -17.021 -16.006 -16.279 -17.415 -16.187 -15.775 -14.487 -16.467 -14.444 -15.625 -17.764 -15.009 -17.224 -15.576 -13.744 -17.506 -13.563 -15.249 -15.452 -15.663 -14.732 -14.167 -14.200 -12.797 -15.164 -14.348 -16.293 -13.315 -14.089 -14.532 -12.427 -12.136 -12.836 -15.687 -15.878 -14.607 -16.888 -17.187 -18.419 -19.027 -17.474 -15.918 -17.619 -16.336 -18.001 -18.085 -18.823 -20.058 -19.950 -18.893 -18.347 -20.150 -20.925 -21.033 -20.996 -20.255 -19.678 -22.461 5.579 9.934 10.653 10.415 10.430 12.133 12.383 12.140 12.867 12.476 12.925 10.427 10.332 12.406 12.729 11.786 13.160 12.394 10.206 9.978 11.320 12.071 9.305 7.818 7.227 7.085 10.203 9.329 9.772 9.410 7.702 7.423 7.679 6.160 6.316 7.787 6.633 11.629 12.926 12.783 11.732 13.906 14.571 11.009 13.261 13.392 14.716 13.855 13.829 12.714 12.481 14.701 14.778 13.666 12.034 10.941 9.712 8.944 10.599 -2.689 -3.412 -2.587 -1.100 -0.664 -2.927 -4.352 -4.804 -5.434 -6.106 -6.541 -3.814 -2.846 -2.801 -2.268 -4.272 -5.428 -6.724 -0.319 1.139 1.841 2.063 1.625 1.264 1.413 2.204 -0.689 1.298 1.152 2.696 0.243 2.409 0.688 1.248 1.655 2.609 3.012 2.175 2.852 3.751 3.825 1.712 1.063 1.971 3.423 0.921 2.081 4.384 5.230 6.282 6.839 4.251 5.739 4.610 6.564 7.589 7.049 7.799 7.865 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 -23.088 -21.873 -20.527 -22.967 -22.511 -23.742 -20.277 -19.588 -18.085 -17.465 -19.848 -19.420 -19.971 -18.505 -19.389 -18.487 -20.755 -20.015 -20.902 -19.284 -20.658 -17.893 -19.623 -17.497 -16.028 -15.708 -14.718 -15.712 -14.220 -13.387 -13.943 -18.022 -15.464 -15.961 -16.295 -13.950 -13.779 -13.432 -12.361 -12.975 -13.953 -14.705 -16.537 -16.282 -16.351 -15.534 -17.399 -17.329 -17.236 -17.326 -15.320 -18.358 -16.481 -17.222 -18.235 -17.877 -17.508 -16.208 -17.328 11.700 12.247 11.293 10.397 9.722 11.353 9.517 8.331 8.378 7.362 8.428 7.149 5.922 6.889 4.989 5.525 10.148 7.418 8.590 9.253 5.764 7.631 3.936 9.548 9.661 9.141 8.464 11.158 11.398 10.752 12.905 10.350 9.113 11.509 11.700 10.961 11.044 9.677 11.078 13.104 13.250 13.425 9.455 8.979 7.449 6.801 9.612 9.106 11.132 10.001 9.322 9.351 9.553 8.031 9.378 11.568 11.517 11.386 6.874 8.509 6.105 8.493 6.936 8.497 9.120 5.757 5.158 5.452 5.702 3.653 2.988 3.326 1.998 2.551 1.724 5.179 5.544 3.480 3.244 4.006 1.507 2.592 5.420 5.694 7.101 7.309 5.590 5.854 4.746 5.887 5.214 4.955 4.599 6.319 6.805 3.785 4.841 4.831 5.451 6.911 5.325 8.065 9.461 9.509 10.137 10.306 11.753 10.297 7.868 9.803 9.884 12.251 11.758 12.273 11.049 9.325 10.510 8.859 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 -17.469 -16.224 -15.700 -18.692 -19.959 -21.185 -21.040 -22.253 -17.975 -17.644 -18.597 -18.758 -20.104 -19.847 -15.759 -14.554 -13.328 -12.638 -14.340 -16.208 -14.743 -15.286 -13.921 -13.660 -13.045 -11.851 -11.969 -11.032 -11.866 -11.557 -11.814 -10.091 -13.614 -10.946 -12.841 -11.119 -12.195 -12.751 -11.858 -11.013 -9.492 -9.749 -10.000 -13.114 -13.313 -13.101 -12.379 -14.761 -15.069 -15.625 -14.802 -15.914 -15.089 -15.646 -15.932 -13.846 -12.642 -14.900 -15.428 5.386 4.719 3.768 5.094 5.564 5.415 4.884 5.841 7.423 5.039 5.618 4.032 4.969 6.601 5.206 4.602 4.723 3.754 5.405 5.964 3.572 5.798 4.762 6.221 5.908 6.102 5.239 4.573 7.587 8.426 9.903 8.235 6.673 5.866 7.853 7.778 8.111 10.005 10.458 10.289 8.105 9.104 7.361 5.257 4.449 2.956 2.279 4.727 4.031 2.746 4.677 2.109 4.040 2.756 2.129 5.810 4.784 5.791 4.363 8.870 8.280 8.829 7.997 8.720 7.805 6.713 8.214 8.372 9.870 7.057 7.814 9.610 8.999 7.161 6.515 7.423 7.679 5.231 6.740 6.273 4.890 4.470 5.426 7.900 8.781 10.041 10.439 9.152 7.910 8.214 7.515 7.669 8.246 9.534 9.907 7.097 8.740 7.288 8.827 8.403 6.973 6.887 10.667 11.912 11.632 12.340 12.325 13.627 13.625 14.838 14.838 16.050 16.050 17.246 10.320 12.686 12.446 11.557 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 -15.832 -14.371 -16.344 -14.881 -16.265 -13.736 -13.595 -12.174 -11.646 -14.586 -16.016 -17.012 -16.295 -14.318 -13.869 -14.439 -14.421 -16.125 -17.634 -17.634 -16.473 -16.005 -17.349 -15.728 -11.565 -10.188 -9.149 -8.254 -9.932 -8.496 -10.926 -12.024 -10.167 -10.079 -8.112 -8.501 -7.865 -11.775 -10.443 -11.263 -9.250 -8.254 -8.467 -7.529 -8.487 -7.798 -9.974 -7.259 -9.542 -8.004 -9.691 -9.967 -10.005 -11.021 -10.426 -10.918 -9.187 -8.903 -8.867 2.248 5.668 1.118 4.539 2.791 2.439 0.987 0.642 -0.403 0.742 0.833 0.854 -0.382 3.006 0.392 1.487 -0.239 1.738 1.734 -0.028 0.878 -1.284 -0.425 -0.296 1.497 1.203 1.265 0.442 2.286 2.200 2.113 2.321 0.242 3.247 3.198 1.669 1.677 1.534 1.601 3.084 2.232 2.345 1.238 0.773 3.721 4.992 2.887 2.295 3.878 3.774 0.812 -0.262 0.340 0.846 1.197 -0.724 -1.000 0.293 0.866 12.689 14.838 14.838 16.984 17.857 10.612 10.280 9.818 10.148 9.148 9.684 8.513 10.576 10.069 11.123 8.389 8.729 10.264 8.590 8.545 7.576 10.056 10.808 11.491 9.035 8.519 9.648 9.715 7.463 6.915 6.308 8.767 8.052 7.915 6.761 5.974 7.615 6.643 5.489 5.976 10.520 11.631 12.669 13.289 12.243 11.149 10.439 11.237 12.356 13.208 12.862 13.855 15.260 15.699 12.351 13.632 13.804 15.968 17.347 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 -9.165 -8.743 -7.444 -7.251 -5.830 -5.408 -5.191 -8.101 -9.578 -6.732 -7.290 -7.967 -7.408 -9.900 -10.236 -9.016 -9.024 -11.357 -11.901 -13.133 -12.609 -12.599 -12.212 -12.974 -10.234 -10.592 -12.149 -10.967 -11.140 -12.176 -13.609 -13.826 -12.273 -11.925 -12.204 -13.270 -12.966 -7.975 -6.749 -6.605 -5.522 -8.006 -6.833 -5.882 -7.691 -7.636 -7.518 -8.011 -8.966 -9.078 -8.631 -9.629 -8.738 -9.737 -9.291 -8.551 -6.811 -9.012 -9.785 2.367 3.051 0.615 -0.886 -1.163 -2.305 -0.237 -0.118 0.363 0.956 1.150 -1.224 -1.421 2.884 4.336 5.180 5.906 4.515 5.942 6.095 6.033 7.108 8.245 7.045 2.318 4.615 3.808 4.350 6.640 6.148 7.050 5.287 5.186 8.293 9.070 6.173 7.869 5.100 5.904 6.992 7.483 4.518 6.363 5.262 7.366 8.419 9.810 10.049 8.277 9.342 9.088 10.587 10.081 11.579 11.327 6.953 8.237 7.303 8.382 17.288 16.374 17.854 18.097 18.606 18.522 19.081 15.590 17.977 17.115 18.778 18.832 17.172 18.243 18.227 18.605 19.582 19.255 19.152 20.045 21.438 22.178 21.669 23.427 18.958 17.253 19.053 20.248 19.467 18.128 19.861 19.873 21.799 20.712 22.235 23.817 23.993 17.820 18.098 17.026 16.774 17.036 19.073 18.073 16.394 15.333 15.967 17.054 14.577 13.510 12.208 13.831 11.227 12.852 11.549 16.618 14.663 14.115 15.273 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 4.68 5.04 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 4.55 5.27 5.11 5.67 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 -8.206 -9.972 -8.394 -10.164 -9.374 -6.882 -6.747 -6.417 -7.007 -5.627 -4.334 -4.154 -3.310 -2.953 -2.108 -1.929 -6.509 -7.665 -5.483 -5.908 -4.945 -3.447 -2.815 -1.318 -1.002 -5.493 -5.127 -4.987 -5.608 -6.284 -5.757 -5.102 -5.931 -4.621 -5.448 -4.794 -4.320 -5.043 -4.211 -6.770 -6.996 -4.967 -6.436 -4.115 -5.582 -5.074 -4.200 -4.039 -3.068 -1.923 -3.461 -2.379 -4.544 -3.732 -4.996 -3.108 -1.770 -5.357 -4.914 8.127 10.781 9.886 12.538 12.094 10.730 12.107 13.103 14.163 12.033 11.578 10.232 12.501 9.807 12.077 10.730 10.517 12.392 13.010 11.335 9.521 13.540 8.767 12.790 10.402 12.771 13.701 15.151 16.058 13.586 13.703 14.871 12.645 14.980 12.754 13.921 14.029 11.905 13.376 12.629 14.376 15.688 11.745 15.880 11.938 14.119 15.363 16.737 17.557 17.181 16.534 15.615 15.983 14.615 17.215 17.478 15.921 15.579 16.778 11.960 14.836 10.223 13.103 10.793 15.284 15.828 14.708 14.637 16.874 16.238 15.904 15.997 15.326 15.417 15.082 14.409 16.305 17.311 17.648 16.089 16.258 15.068 15.229 14.636 13.825 12.694 13.188 12.664 11.699 10.286 9.874 9.385 8.563 8.074 7.664 6.372 13.898 12.226 11.822 11.883 10.565 9.701 8.246 7.380 5.785 14.211 14.762 13.897 13.748 16.165 16.099 17.098 14.625 14.832 16.549 15.422 16.512 17.728 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 -4.123 -3.544 -2.669 -1.749 -2.078 -3.648 -4.868 -4.906 -2.100 -3.225 -3.896 -4.814 -5.752 -5.145 -5.621 -0.605 0.331 -0.261 -0.126 1.634 2.292 3.691 3.589 3.640 -0.366 0.506 1.417 2.303 2.367 1.689 4.145 4.298 4.422 2.656 4.629 3.105 3.222 -0.931 -1.556 -2.667 -3.829 -0.427 0.731 -0.870 -1.035 -1.952 -0.195 0.500 -0.614 -0.368 -1.939 -2.314 -3.335 -4.284 -4.055 -4.107 -3.148 -2.675 -1.577 15.203 18.663 19.514 20.354 20.658 20.410 20.474 19.216 18.917 21.396 19.976 21.340 20.529 19.451 18.518 20.737 21.566 22.964 23.559 21.619 20.235 20.310 20.178 21.574 20.484 21.095 21.900 22.342 19.893 19.542 21.258 19.506 19.602 19.713 21.889 22.211 21.597 23.484 24.833 24.988 25.118 25.840 25.460 27.238 22.979 24.966 25.861 25.438 27.955 27.500 27.249 24.962 25.093 26.275 27.094 23.771 22.603 22.632 21.622 17.715 13.355 12.516 13.404 14.536 11.764 12.628 13.458 11.822 11.632 10.808 13.273 12.013 14.486 13.052 12.898 13.708 13.909 14.962 12.906 12.931 12.314 10.790 10.260 11.986 14.658 11.885 13.347 13.953 12.364 12.565 12.702 10.410 10.515 10.207 10.888 9.309 12.910 13.030 11.983 12.314 12.773 13.504 13.216 12.083 14.018 11.720 14.435 12.450 14.135 13.375 10.721 9.625 9.874 10.745 9.646 9.385 7.928 7.863 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 -0.325 0.008 0.595 -1.371 -2.843 -4.574 -4.867 -2.294 -3.657 -3.485 -2.295 -1.795 -0.694 0.965 0.344 1.552 -5.345 -6.310 -7.540 -7.913 -6.715 -5.500 -5.923 -6.461 -7.388 -8.396 -7.312 -5.502 -5.835 -7.095 -7.483 -5.096 -4.748 -6.685 -5.070 -6.118 -8.464 -9.101 -6.545 -8.021 -8.174 -9.385 -10.412 -10.693 -8.869 -9.205 -8.598 -10.125 -8.911 -10.437 -9.830 -10.137 -7.853 -9.824 -7.798 -9.331 -7.889 -10.594 -8.442 21.998 23.021 21.346 24.847 25.210 23.644 23.786 22.688 21.671 22.354 23.607 20.673 23.521 23.303 20.561 21.631 26.367 27.488 27.018 25.863 27.900 28.459 28.922 27.703 27.811 28.623 27.098 25.702 28.308 27.038 28.658 29.297 27.690 29.684 29.296 26.818 29.165 28.704 26.470 27.179 27.912 27.530 28.682 29.280 27.274 25.862 24.768 25.649 23.464 24.345 23.253 21.968 28.837 26.633 27.409 27.969 24.928 26.492 22.621 7.949 8.690 7.293 10.488 8.673 10.612 8.879 10.042 9.578 7.267 7.672 7.754 9.194 8.752 6.727 7.359 9.108 9.282 10.064 10.010 7.866 7.121 5.721 5.051 4.135 4.311 3.045 8.416 9.781 7.336 7.917 7.671 7.031 5.795 5.177 5.297 5.148 3.606 2.911 2.344 10.782 11.571 11.550 12.569 12.997 13.431 12.802 14.466 13.206 14.871 14.241 14.639 10.801 11.172 13.024 13.674 12.007 14.953 12.720 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 -11.146 -10.336 -10.956 -11.967 -13.287 -13.337 -12.135 -11.737 -10.687 -11.607 -13.166 -11.484 -12.594 -11.325 -10.797 -9.699 -14.354 -15.676 -16.454 -17.472 -14.285 -15.517 -16.253 -15.998 -16.730 -16.293 -16.160 -16.388 -17.084 -18.146 -16.543 -15.181 -17.789 -15.318 -16.723 -16.090 -15.677 -14.693 -14.960 -16.989 -17.705 -16.688 -16.226 -15.213 -17.637 -18.474 -17.000 -18.156 -16.895 -17.311 -15.649 -13.553 -12.542 -11.801 -10.713 -11.571 -10.490 -11.077 -9.943 24.182 21.453 28.952 30.032 29.603 28.646 30.186 28.862 28.298 30.952 30.407 30.959 28.204 28.989 27.229 28.554 30.306 29.946 29.004 28.459 31.072 29.457 30.846 28.807 27.902 26.437 25.730 28.424 29.768 29.975 30.569 29.257 27.982 28.553 27.714 25.983 24.555 24.005 23.026 23.751 23.809 22.287 26.584 24.502 24.174 23.052 23.635 24.781 21.651 21.990 22.187 24.631 24.161 22.934 23.044 25.335 25.006 25.083 24.995 15.669 13.853 10.378 10.244 10.890 11.640 8.733 8.168 9.087 10.674 8.491 8.358 8.133 7.179 9.175 8.739 10.604 11.198 10.266 10.649 9.998 12.148 11.353 9.047 8.101 8.252 7.273 6.703 6.468 7.035 5.723 8.750 8.268 6.621 5.963 9.471 9.741 8.689 8.019 9.775 8.419 10.137 10.226 10.714 10.529 8.387 7.623 8.292 9.289 10.968 10.417 8.555 7.556 8.098 8.633 7.410 6.378 4.968 3.944 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 -10.527 -13.360 -13.009 -12.114 -11.104 -9.680 -10.116 -11.766 -11.598 -9.111 -9.625 -11.349 -9.812 -10.828 -12.379 -11.705 -10.493 -9.447 -12.742 -13.855 -14.888 -15.964 -16.395 -15.551 -17.670 -13.246 -11.414 -13.163 -12.266 -13.434 -14.335 -15.279 -14.449 -16.350 -14.574 -15.882 -18.317 -18.002 -10.637 -9.512 -9.570 -9.478 -11.495 -9.593 -8.573 -9.723 -9.788 -11.003 -10.898 -9.907 -8.668 -10.000 -8.889 -9.798 -8.884 -10.792 -7.809 -8.494 -10.628 25.506 25.413 23.942 26.214 25.523 25.715 24.009 24.264 26.020 25.614 23.972 24.926 25.455 26.492 21.765 20.534 20.236 19.838 19.415 19.625 18.502 18.855 17.966 17.341 17.703 21.698 20.657 19.427 18.463 19.612 20.575 18.470 17.553 19.756 17.543 16.660 18.182 17.022 20.427 20.160 18.704 18.423 20.746 20.819 20.335 17.780 16.336 16.086 15.455 15.564 15.835 14.058 15.277 18.037 16.049 15.888 15.355 16.898 13.595 2.674 9.114 6.610 7.095 8.362 6.469 6.555 4.818 4.846 4.254 3.821 2.412 1.919 2.801 7.956 8.453 7.578 8.055 8.326 9.353 9.220 10.186 11.039 11.814 11.117 7.516 9.479 7.331 8.504 10.348 9.176 8.212 9.485 10.181 11.756 12.468 10.524 11.771 6.293 5.354 4.884 3.704 5.945 4.502 5.858 5.799 5.411 4.511 3.476 6.733 7.596 6.459 9.004 6.740 4.901 7.261 7.149 7.657 7.205 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 5.15 4.95 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 5.29 5.62 4.94 5.44 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 -9.013 -10.423 -8.462 -8.410 -9.948 -12.154 -13.383 -13.192 -13.446 -14.516 -15.796 -14.799 -12.207 -13.588 -14.205 -16.656 -15.747 -15.887 -13.866 -15.319 -15.411 -12.753 -12.550 -11.527 -11.672 -12.004 -13.107 -12.553 -11.414 -13.283 -12.564 -13.485 -11.173 -11.670 -13.910 -13.486 -10.482 -9.420 -9.988 -9.680 -8.382 -7.226 -6.157 -6.202 -5.183 -10.386 -8.961 -7.998 -8.851 -7.602 -6.787 -5.140 -4.494 -10.791 -11.349 -12.639 -13.079 -11.639 -10.088 13.622 13.891 15.953 14.312 15.170 16.571 16.359 16.984 16.355 17.037 17.116 16.231 17.073 15.313 18.028 16.911 16.388 18.105 15.985 15.320 16.816 18.214 18.887 18.119 17.992 20.278 21.122 22.491 22.789 23.220 18.698 18.977 20.182 20.761 21.264 20.606 17.633 16.897 15.654 15.401 16.496 15.732 15.397 15.882 14.588 17.771 17.553 17.385 15.865 14.817 16.343 14.202 14.368 14.867 13.631 13.917 13.094 12.666 12.058 6.501 5.480 9.730 9.087 9.190 4.902 4.073 2.682 1.672 4.857 4.011 6.128 5.742 3.982 5.126 4.633 3.215 3.587 6.615 5.868 6.798 2.629 1.309 0.461 -0.740 1.647 2.293 2.718 2.391 3.370 3.459 0.786 2.330 0.740 1.585 3.163 1.080 0.322 -0.386 -1.536 1.381 0.724 1.772 2.887 1.455 2.047 -0.400 1.860 2.121 0.290 -0.051 0.555 2.116 0.290 -0.352 -1.140 -1.920 0.804 1.531 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H N C C O C S ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 -11.015 -10.616 -12.208 -12.214 -13.258 -14.532 -14.278 -15.017 -15.080 -16.476 -12.898 -15.234 -14.299 -15.414 -13.252 -12.969 -12.353 -12.643 -11.975 -10.901 -12.672 -12.672 -13.874 -11.590 -10.237 -13.705 -12.627 -12.172 -11.505 -10.861 -11.060 -11.027 -9.378 -9.222 -11.290 -11.262 -8.991 -8.837 -8.390 -11.263 -11.461 -10.152 -9.110 -11.851 -13.151 -12.052 -13.403 -11.281 -12.252 -11.064 -13.974 -13.069 -12.153 -11.197 -12.943 -13.765 -12.481 -14.140 -10.202 15.079 13.198 13.182 11.829 15.055 15.357 15.573 15.079 16.635 16.242 15.701 14.552 17.110 17.309 16.308 16.553 15.311 14.984 17.717 17.441 19.015 16.701 16.833 17.832 16.944 18.813 19.726 19.425 14.623 13.401 12.221 12.372 13.750 14.867 14.912 13.175 14.000 12.899 14.765 11.047 9.849 9.519 9.405 8.717 9.090 7.411 8.106 10.955 10.022 8.579 9.047 10.090 7.631 6.768 6.910 7.170 7.935 8.518 9.359 1.221 -1.008 1.564 0.436 -0.936 -1.673 -3.173 -4.005 -1.026 0.069 -0.293 -1.536 -0.452 -1.800 -3.528 -4.979 -5.625 -6.761 -5.008 -4.120 -4.586 -2.843 -5.495 -6.009 -4.604 -4.343 -5.398 -3.722 -4.908 -5.470 -4.522 -3.315 -5.583 -6.449 -3.997 -6.446 -4.609 -5.975 -6.917 -5.060 -4.192 -3.474 -4.091 -5.152 -5.872 -4.369 -7.017 -6.036 -3.480 -5.879 -5.172 -6.270 -3.316 -4.520 -4.718 -6.617 -7.553 -7.690 -2.177 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 -8.963 -8.767 -9.634 -9.207 -8.994 -11.055 -8.110 -10.212 -8.497 -7.643 -7.388 -6.961 -6.543 -6.261 -5.066 -6.974 -8.268 -6.103 -6.533 -5.128 -7.073 -6.690 -5.232 -4.895 -6.880 -6.497 -7.429 -6.613 -7.418 -7.344 -7.915 -6.254 -5.478 -7.158 -8.449 -7.336 -6.262 -7.645 -6.013 -4.364 -2.920 -2.759 -2.002 -2.241 -0.761 -0.275 0.124 1.097 1.495 1.982 3.334 -4.659 -2.509 -2.389 -2.681 -0.958 -0.252 1.472 2.178 9.028 7.510 6.761 9.569 11.370 9.451 9.518 9.326 9.130 7.055 5.585 5.022 5.743 5.432 5.988 7.684 5.073 4.389 5.944 6.943 3.729 3.072 3.376 3.540 1.568 0.781 1.156 -0.718 3.185 3.399 1.374 1.255 1.017 0.590 0.931 2.211 -0.924 -1.023 -1.266 3.426 3.689 5.029 5.132 3.719 3.979 5.292 2.906 5.531 3.145 4.457 4.693 3.272 2.892 2.771 4.500 6.119 1.893 6.543 2.317 -1.418 -1.421 -1.012 -0.007 -0.027 -1.704 -1.861 0.307 0.678 -1.913 -1.988 -0.629 0.256 -3.009 -2.478 -2.258 -2.342 -3.220 -3.923 -2.543 -0.472 0.814 1.173 2.329 0.572 1.831 2.985 1.548 -1.208 1.602 0.329 -0.250 2.103 3.864 2.713 3.195 0.548 1.637 2.260 0.197 0.491 1.223 2.173 -0.878 -0.723 -0.735 -0.566 -0.592 -0.422 -0.435 -0.295 -0.726 1.077 -1.373 -1.466 -0.857 -0.555 -0.602 -0.301 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 3.710 -3.472 -3.359 -3.988 -3.429 -4.142 -3.516 -4.304 -5.226 -3.978 -4.085 -2.327 -5.168 -4.115 -2.491 -3.540 -3.238 -4.475 -5.151 -5.829 -4.963 -4.813 -7.141 -8.074 -9.335 -8.464 -5.580 -6.041 -6.936 -7.613 -7.567 -10.038 -9.783 -9.074 -9.328 -7.640 -8.699 -4.387 -3.517 -2.345 -1.948 -3.006 -4.161 -3.677 -2.560 -4.439 -4.521 -4.090 -2.599 -2.236 -4.535 -4.953 -1.784 -0.623 -1.015 -0.309 -0.260 0.997 1.761 4.795 6.045 7.365 7.286 7.766 8.352 8.429 9.419 10.063 9.565 5.937 7.670 8.023 9.330 8.763 7.453 9.045 10.192 6.688 6.587 5.813 6.210 5.845 6.746 5.967 7.971 6.314 7.571 4.941 5.595 7.066 6.633 5.551 5.169 8.446 8.668 7.662 4.719 3.917 4.771 4.702 2.746 1.784 0.633 0.704 -0.301 4.428 3.549 3.121 2.222 1.379 2.318 5.564 6.421 7.381 7.510 7.199 8.037 7.762 -1.172 0.806 1.500 2.896 3.863 0.631 -0.764 -1.633 -1.170 -2.888 0.049 1.567 0.549 1.089 -0.679 -1.223 -3.266 -3.454 3.003 4.335 5.331 6.472 4.064 3.249 2.868 4.081 2.205 4.717 3.510 5.001 2.350 2.389 3.758 2.189 3.639 4.102 5.089 4.908 5.827 6.315 7.463 4.985 4.687 3.792 3.299 3.608 3.982 6.663 4.058 5.531 5.616 4.186 5.438 5.830 6.961 7.941 4.561 4.805 5.709 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 16 N CA C ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1.247 -2.123 0.210 -0.078 -1.078 0.633 2.050 -2.130 -2.557 -2.824 -2.499 -3.843 -3.550 -2.635 -4.190 -2.360 -3.916 -3.000 -2.730 -2.684 -1.803 -4.569 -4.234 -2.141 -4.896 -1.654 -4.410 -1.799 -3.431 -3.742 -2.592 -2.801 -5.010 -5.836 -3.695 -3.937 -5.677 -4.746 -1.381 -0.216 -0.330 -1.366 1.028 1.365 1.044 2.004 0.619 -1.240 -0.167 0.839 1.861 2.263 2.225 9.055 5.586 5.807 6.504 7.852 9.276 9.597 8.057 9.008 8.272 8.760 9.656 10.457 11.515 10.142 12.258 10.884 11.942 12.673 7.940 9.766 8.888 10.308 11.759 9.325 13.074 10.639 12.910 7.113 6.353 5.411 4.244 5.556 5.076 6.749 7.035 6.166 4.670 5.910 5.038 4.584 4.830 5.912 6.029 5.154 7.083 3.998 6.858 4.186 6.895 5.463 7.789 7.168 4.028 4.516 6.132 3.754 4.295 3.297 4.173 6.835 7.912 9.229 10.296 7.406 6.160 6.210 4.957 5.055 3.802 3.850 2.711 6.034 8.057 7.180 8.171 7.138 4.919 5.094 2.873 2.722 9.164 10.414 10.779 11.055 10.092 11.633 8.294 11.226 9.502 9.535 10.792 11.151 12.609 13.205 10.970 9.485 8.706 9.055 13.102 10.570 10.493 11.376 11.491 9.684 8.104 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H PHE A PHE A PHE A -19.902 -18.957 -19.515 -3.637 -2.807 -1.393 -3.353 -4.155 -4.325 1.00 1.00 1.00 4.65 4.11 3.83 N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 -20.657 -18.858 -17.851 -16.497 -18.269 -15.561 -17.332 -15.978 -20.833 -19.992 -19.540 -17.988 -18.546 -19.824 -16.174 -19.314 -14.516 -17.654 -15.256 -18.717 -19.178 -18.169 -17.017 -19.274 -20.295 -17.907 -17.815 -20.143 -19.587 -21.098 -20.694 -19.814 -17.172 -17.615 -17.973 -18.605 -17.701 -18.234 -18.914 -17.767 -16.767 -15.746 -17.021 -19.539 -16.691 -17.524 -18.763 -17.845 -16.388 -17.946 -18.450 -17.453 -16.550 -19.770 -20.737 -22.075 -22.463 -22.803 -17.412 -1.209 -4.703 -3.519 -5.505 -2.813 -6.381 -3.160 -6.305 -1.820 -7.276 -2.514 -7.121 -1.173 -8.092 -1.520 -8.014 -3.647 -3.815 -3.232 -2.398 -4.609 -3.286 -2.777 -3.682 -4.541 -5.350 -3.507 -5.989 -3.925 -5.615 -1.552 -7.337 -2.782 -7.061 -0.407 -8.782 -1.022 -8.644 -0.396 -4.043 1.002 -4.173 1.819 -4.982 1.453 -5.114 1.528 -2.736 0.701 -1.952 1.423 -2.046 -0.564 -3.738 1.029 -4.638 2.556 -2.757 0.403 -2.610 1.296 -1.143 -0.178 -1.549 1.969 -2.619 0.386 -1.980 1.842 -1.052 2.923 -5.515 3.792 -6.317 5.219 -6.268 5.673 -7.168 3.232 -7.739 3.971 -8.630 4.436 -8.163 4.100 -9.904 3.188 -5.384 3.745 -5.940 2.179 -7.722 3.365 -8.133 3.726 -10.279 4.572 -10.484 5.917 -5.201 7.312 -5.052 8.131 -4.232 7.591 -3.621 7.193 -4.275 6.231 -4.980 6.229 -4.238 7.225 -3.659 5.146 -4.229 5.514 -4.485 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O C C C O N H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 -18.621 -19.565 -20.229 -20.886 -20.324 -22.492 -23.661 -17.616 -16.684 -17.015 -18.170 -16.931 -16.515 -15.191 -17.236 -15.155 -16.375 -18.357 -15.660 -17.981 -16.352 -14.422 -18.308 -14.250 -16.014 -16.271 -16.502 -15.591 -15.011 -14.909 -13.549 -16.028 -15.098 -17.118 -14.143 -15.062 -15.006 -13.650 -12.842 -13.192 -15.661 -16.860 -16.353 -17.720 -18.042 -19.220 -19.860 -18.424 -18.092 -18.430 -17.182 -17.844 -19.475 -19.543 -20.719 -20.568 -19.523 -19.047 -20.755 7.764 6.825 8.168 6.549 5.230 4.343 5.137 9.427 10.287 10.177 10.113 11.709 11.804 11.700 11.995 11.829 12.011 9.834 10.001 11.946 12.404 11.555 12.115 11.791 10.147 10.033 11.418 12.215 9.395 7.944 7.369 7.116 10.192 9.398 9.946 9.417 7.912 6.816 8.174 6.709 6.125 7.046 7.593 11.702 13.029 12.886 11.853 13.911 15.652 11.037 13.438 13.617 13.785 13.933 13.892 12.727 12.547 14.770 14.819 -6.015 -3.281 -4.205 -6.001 -4.967 -4.696 -3.755 -4.208 -3.420 -1.930 -1.549 -3.924 -5.365 -5.759 -6.518 -7.098 -7.611 -4.704 -3.602 -3.834 -3.336 -5.170 -6.569 -7.686 -1.085 0.376 0.982 1.106 0.958 0.485 0.888 1.125 -1.413 0.551 0.627 2.036 -0.591 1.810 1.028 0.111 1.348 0.440 2.038 1.355 1.954 2.922 2.985 0.761 1.143 1.238 2.458 -0.101 0.544 3.637 4.563 5.555 6.152 3.521 5.118 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 -21.630 -21.603 -21.529 -20.646 -19.973 -22.972 -23.039 -22.436 -21.152 -23.608 -23.303 -23.893 -20.656 -19.835 -18.348 -17.625 -20.095 -21.500 -22.130 -22.410 -23.362 -23.584 -21.213 -20.159 -19.972 -19.395 -21.747 -22.240 -24.083 -17.886 -16.436 -16.055 -15.028 -16.276 -14.816 -13.933 -14.690 -18.491 -15.822 -16.562 -16.908 -14.499 -13.535 -13.118 -14.520 -13.834 -15.584 -14.563 -16.870 -16.553 -16.450 -15.567 -17.729 -17.652 -17.681 -17.690 -15.632 -18.658 -16.761 13.777 11.948 10.802 9.669 8.980 10.322 9.376 12.123 11.142 11.159 9.867 9.470 9.463 8.365 8.571 7.626 8.429 7.970 8.232 7.266 7.693 7.092 10.028 7.411 9.446 7.788 8.717 6.903 7.739 9.793 10.056 9.580 8.957 11.576 11.963 11.404 13.487 10.536 9.568 11.897 12.058 11.552 10.446 12.087 11.284 13.764 13.913 13.859 9.872 9.442 7.914 7.370 9.958 9.400 11.485 10.377 9.894 9.645 9.771 3.996 5.744 6.711 6.167 6.916 6.871 7.930 5.257 7.661 7.104 5.946 8.358 4.877 4.277 4.577 4.829 2.770 2.481 1.274 3.232 1.334 2.506 4.301 4.660 2.427 2.256 0.514 4.235 0.531 4.538 4.808 6.217 6.410 4.698 4.958 3.841 4.992 4.323 4.067 3.706 5.428 5.906 4.142 3.650 2.943 5.589 5.424 3.987 7.199 8.599 8.669 9.305 9.449 10.877 9.504 7.015 8.932 8.995 11.362 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 -17.620 -18.523 -16.893 -18.627 -17.488 -17.362 -17.342 -16.036 -15.421 -18.539 -19.834 -21.058 -20.887 -22.150 -18.070 -17.472 -18.513 -18.497 -19.851 -19.871 -15.615 -14.354 -13.138 -12.248 -14.248 -16.132 -14.427 -15.166 -14.078 -13.424 -13.087 -11.919 -11.783 -10.700 -12.216 -12.153 -12.628 -10.713 -13.813 -11.013 -13.203 -11.482 -12.793 -12.680 -11.934 -13.607 -10.513 -10.032 -10.579 -12.868 -12.795 -12.303 -11.516 -14.223 -14.467 -14.904 -14.255 -15.128 -14.480 8.321 9.716 11.797 11.862 11.875 7.228 5.734 5.180 4.295 5.299 5.650 5.226 4.863 5.269 7.697 5.395 5.812 4.233 5.139 6.716 5.686 5.185 5.500 4.684 5.914 6.389 4.126 6.449 5.194 6.613 6.682 7.065 6.117 5.658 8.490 9.442 10.832 9.528 7.324 7.057 8.526 8.789 9.069 11.474 11.248 10.757 8.693 9.501 10.451 5.824 4.905 3.521 2.893 4.825 5.973 5.714 7.293 6.772 8.352 10.841 11.433 10.173 9.861 8.515 8.037 8.078 7.495 8.064 7.230 7.971 7.145 5.991 7.687 7.548 9.087 6.280 7.067 8.922 8.139 6.366 5.738 6.618 6.773 4.393 5.929 5.569 4.197 3.607 4.423 7.176 8.031 9.228 9.540 8.502 7.304 7.728 6.794 7.022 7.446 8.942 9.235 6.517 6.861 8.443 8.179 6.140 7.632 6.250 9.901 11.082 10.651 11.336 11.625 12.576 13.881 12.159 14.768 13.047 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 -14.917 -15.138 -13.729 -12.140 -14.923 -14.356 -15.068 -13.918 -15.465 -14.316 -15.813 -12.758 -12.318 -10.800 -10.145 -13.033 -14.533 -15.262 -14.771 -13.389 -12.616 -12.884 -12.623 -14.912 -15.269 -14.753 -16.278 -15.013 -15.591 -13.881 -10.244 -8.769 -7.987 -7.038 -8.517 -7.038 -9.390 -10.799 -8.474 -8.761 -6.452 -6.705 -6.914 -8.762 -9.977 -10.052 -8.370 -7.636 -7.893 -6.986 -8.200 -7.608 -9.133 -6.586 -9.272 -7.879 -9.124 -9.463 -9.014 8.092 9.136 6.209 5.316 4.881 3.890 4.696 7.495 6.571 9.370 9.703 3.044 1.703 1.675 0.690 1.491 1.282 1.322 -0.084 3.571 0.949 2.356 0.623 2.065 0.333 2.004 1.656 -0.813 -0.008 -0.395 2.743 2.781 2.779 2.035 4.086 4.177 4.153 3.515 1.953 4.907 3.543 5.197 3.855 4.151 5.059 3.299 3.612 3.665 2.393 1.810 4.880 6.391 4.206 3.800 4.847 4.867 1.953 0.710 0.809 14.352 15.226 9.631 11.834 10.805 12.149 14.203 11.154 15.775 12.726 14.847 9.521 9.035 8.835 9.119 7.704 7.935 6.590 8.593 8.990 9.728 7.088 7.211 8.575 6.156 5.925 6.741 7.833 9.291 9.117 8.322 8.069 9.386 9.549 7.313 6.926 6.048 8.086 7.460 7.960 7.575 7.025 5.902 5.169 6.066 6.018 10.319 11.623 12.433 12.996 12.349 11.550 10.158 11.457 12.304 13.381 12.480 13.231 14.697 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 -8.878 -9.829 -10.532 -8.970 -8.784 -8.350 -9.163 -9.362 -6.870 -6.049 -4.558 -4.232 -3.764 -8.901 -8.461 -6.741 -6.531 -6.184 -6.391 -9.636 -10.444 -9.605 -10.088 -10.903 -9.694 -10.168 -8.988 -9.020 -9.646 -8.424 -9.465 -11.303 -11.524 -11.475 -8.986 -9.221 -10.465 -10.985 -8.186 -10.102 -9.668 -7.944 -8.448 -8.357 -7.487 -6.749 -5.557 -7.991 -8.100 -6.766 -7.450 -6.797 -6.573 -7.453 -7.769 -9.024 -9.070 -10.134 -10.222 -0.196 2.437 0.556 -0.127 2.000 2.135 3.218 4.302 2.519 1.321 1.685 2.851 0.786 2.795 1.195 3.349 2.803 0.492 1.034 2.920 3.915 5.150 6.266 3.184 2.748 1.824 0.973 -0.315 -0.781 -1.137 2.037 4.206 3.844 2.311 2.224 3.618 2.405 1.207 1.379 -0.153 -1.766 -0.783 -2.121 4.960 6.122 6.619 6.859 4.051 6.918 5.816 6.771 7.248 8.767 9.511 6.857 7.715 8.894 7.333 9.690 15.370 12.006 13.197 12.765 15.201 16.620 17.337 16.824 16.561 16.068 16.000 16.167 15.776 14.655 17.122 15.881 17.545 16.748 15.084 18.521 19.289 19.641 19.601 20.559 21.397 22.521 22.847 22.616 21.567 23.435 18.900 18.712 21.145 20.280 20.773 21.826 23.383 22.181 23.237 20.937 21.396 24.237 23.261 19.988 20.347 19.100 19.132 20.016 20.746 21.089 18.004 16.747 16.806 17.198 15.614 15.638 14.882 16.404 14.892 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 -11.286 -11.329 -8.406 -5.854 -7.274 -8.048 -8.215 -10.103 -10.256 -12.141 -12.217 -5.409 -5.138 -5.760 -6.665 -3.612 -3.017 -3.369 -2.110 -2.815 -1.556 -1.909 -4.719 -5.524 -3.231 -3.341 -4.069 -1.839 -3.086 -0.857 -1.481 -5.273 -5.817 -5.881 -6.860 -7.216 -7.692 -8.544 -7.269 -8.971 -7.699 -8.549 -8.968 -4.542 -5.197 -7.178 -7.895 -8.871 -6.613 -9.628 -7.372 -9.927 -4.844 -4.835 -4.614 -3.751 -3.662 -3.887 -3.534 8.132 9.309 6.568 6.741 6.984 5.819 9.189 6.425 10.598 7.839 9.924 9.230 10.690 11.365 12.168 10.822 10.148 10.582 9.093 9.960 8.471 8.905 8.620 11.117 10.351 11.867 11.395 8.758 10.295 7.657 8.426 11.043 11.657 13.184 13.811 11.063 11.341 12.423 10.523 12.688 10.786 11.869 12.131 10.393 11.386 9.995 11.514 13.055 9.688 13.524 10.154 12.182 13.776 15.257 15.959 15.562 15.536 14.866 17.042 16.413 15.657 18.008 16.607 14.663 15.730 14.291 16.987 14.307 17.004 15.664 16.418 16.450 15.227 15.344 16.419 17.634 18.918 17.476 20.043 18.601 19.885 16.104 17.357 15.525 16.419 19.040 16.486 21.033 18.479 20.753 14.051 12.796 12.929 12.573 12.617 11.209 10.955 10.154 9.649 8.848 8.595 7.306 13.993 11.955 12.782 13.323 11.768 10.349 9.454 8.035 7.310 13.458 13.637 12.281 11.524 14.585 15.817 14.841 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 -4.079 -5.754 -2.748 -3.920 -4.211 -3.777 -2.520 -5.398 -5.253 -4.095 -3.756 -6.581 -7.105 -6.474 -5.115 -6.422 -7.273 -6.844 -8.178 -6.066 -7.195 -3.499 -2.374 -2.889 -2.218 -1.863 -0.844 0.361 1.307 0.585 -3.798 -1.592 -1.391 -2.696 -0.513 -1.312 0.022 0.887 2.228 1.514 -0.140 0.131 1.268 -4.072 -4.649 -3.726 -3.022 -4.778 -5.484 -5.535 -4.581 -5.623 -3.797 -5.499 -6.583 -5.422 -5.136 -3.725 -2.848 13.240 15.575 15.172 13.923 17.332 17.587 17.271 16.987 17.724 18.723 19.193 18.463 18.620 17.550 17.045 19.432 17.882 19.598 18.499 17.985 16.785 19.058 20.038 21.404 22.116 20.099 21.240 21.001 22.208 23.346 18.672 19.691 19.160 20.268 21.282 22.176 20.872 20.115 21.993 22.455 22.985 23.935 23.922 21.775 23.100 24.231 24.826 23.079 21.912 24.322 21.181 23.220 23.073 21.888 24.085 25.110 24.649 24.531 25.622 13.752 14.090 14.141 15.641 15.630 13.941 15.135 12.013 10.737 10.828 11.898 10.596 11.990 12.847 9.912 10.143 10.006 12.371 11.995 13.750 13.088 9.713 9.725 10.187 10.907 8.274 8.113 9.026 8.950 9.610 8.867 10.376 8.024 7.609 7.086 8.378 10.044 8.706 9.475 7.919 10.265 8.883 10.143 9.760 10.150 9.692 10.486 11.681 12.079 12.152 9.174 9.707 12.124 13.039 12.266 11.424 13.101 8.414 7.904 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 -3.330 -2.545 -3.005 -2.423 -2.273 -3.618 -4.255 -4.541 -4.610 -4.298 -1.824 -4.054 -2.484 -1.454 -3.083 -1.539 -1.986 -4.022 -4.272 -5.029 -4.393 -5.099 -4.622 -5.186 -5.523 -6.085 -6.450 -6.060 -7.301 -8.276 -8.550 -7.800 -9.574 -5.223 -4.493 -7.049 -7.019 -5.612 -5.347 -7.044 -7.716 -8.713 -7.016 -8.010 -10.149 -9.786 -5.175 -5.461 -6.939 -7.608 -4.546 -3.482 -2.386 -3.598 -1.406 -2.617 -1.522 -0.556 -4.715 26.954 27.802 25.617 24.327 24.467 24.873 24.117 22.882 24.598 24.036 25.437 25.683 26.466 24.139 23.502 25.226 23.522 25.712 22.515 22.304 25.546 24.020 27.132 28.389 28.200 27.194 28.635 29.022 29.031 29.941 31.104 32.135 31.237 26.431 29.197 27.735 29.438 30.005 28.305 29.410 28.038 29.663 32.031 33.028 30.447 32.130 29.154 29.029 29.334 28.525 30.053 29.334 28.755 29.244 28.086 28.576 27.997 27.337 29.949 8.472 8.851 6.379 5.790 4.266 3.759 2.908 3.217 1.747 7.796 8.173 6.128 5.962 6.230 6.010 4.032 3.830 4.065 4.108 2.564 1.512 1.094 8.538 9.086 10.568 10.960 8.264 6.831 5.927 6.595 6.074 6.353 5.277 8.231 8.952 8.245 8.708 6.835 6.450 4.947 5.849 7.427 6.966 5.957 5.064 4.878 11.393 12.856 13.158 13.771 13.537 14.336 13.685 15.728 14.427 16.470 15.819 16.551 11.051 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C C C C C O H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 -5.215 -4.075 -5.131 -2.298 -4.443 -0.561 -2.707 0.234 -7.413 -8.827 -9.759 -9.536 -8.900 -7.784 -6.708 -9.066 -9.852 -8.753 -8.140 -7.390 -6.289 -5.940 -10.792 -11.741 -11.411 -12.252 -10.937 -12.752 -11.649 -10.187 -9.783 -10.182 -10.600 -10.537 -10.084 -10.942 -8.888 -9.528 -8.722 -11.599 -10.326 -10.050 -10.419 -11.876 -12.504 -9.442 -9.656 -8.001 -9.705 -10.291 -9.609 -8.732 -9.969 -10.415 -7.911 -7.336 -7.739 -12.421 -13.832 28.037 30.674 30.670 28.825 29.692 27.639 28.507 27.882 30.487 30.848 30.014 29.860 32.328 32.550 31.542 30.710 32.554 32.937 32.405 33.548 31.149 31.985 29.464 28.622 27.143 26.282 29.598 28.821 28.854 26.840 25.415 24.533 23.404 24.993 25.857 26.424 25.931 27.552 25.354 25.120 23.956 25.053 24.275 23.789 23.904 23.086 22.279 23.600 25.965 24.887 22.452 21.795 22.939 21.532 24.443 22.813 23.906 23.252 22.763 13.197 12.789 14.200 12.610 16.229 13.925 17.544 16.559 12.732 12.994 12.114 10.927 12.633 11.665 11.983 14.036 12.172 13.512 10.654 11.779 11.069 12.597 12.696 11.914 12.136 11.967 13.656 12.241 10.864 12.516 12.756 11.573 11.738 14.019 15.198 15.855 15.428 12.645 12.921 13.865 14.234 10.378 9.147 9.248 10.285 9.103 7.823 9.121 10.290 8.268 9.961 7.545 7.029 7.991 8.452 8.799 10.123 8.185 8.239 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 -13.900 -14.815 -14.197 -15.686 -16.102 -17.609 -17.847 -11.906 -14.486 -13.980 -13.621 -15.872 -16.258 -15.573 -15.862 -18.150 -17.904 -17.773 -17.138 -18.799 -12.920 -12.886 -11.460 -10.986 -13.848 -14.286 -15.362 -16.482 -17.469 -18.448 -17.476 -12.199 -13.226 -14.714 -13.350 -13.434 -14.689 -14.980 -15.697 -16.477 -18.442 -19.203 -16.725 -18.231 -10.771 -9.372 -8.993 -8.271 -11.173 -8.700 -9.296 -9.469 -9.141 -10.423 -10.362 -8.311 -7.031 -7.939 -6.322 21.518 21.344 22.422 22.089 21.982 22.216 22.485 23.172 23.532 23.268 21.569 21.148 22.870 22.726 20.997 21.334 23.071 21.598 23.163 22.884 20.664 19.433 18.874 18.435 18.461 17.388 16.500 17.426 17.586 16.724 18.608 20.840 19.652 19.001 17.990 16.783 17.863 16.029 15.755 17.917 15.941 16.846 19.269 18.731 18.900 18.385 18.013 18.728 19.263 19.150 17.510 16.890 16.441 16.142 15.597 15.167 15.515 14.555 14.228 9.121 9.903 6.796 6.715 5.248 5.129 3.682 7.357 8.618 6.161 6.471 7.213 7.194 4.670 4.877 5.444 5.717 3.147 3.332 3.556 9.007 9.837 9.874 10.905 9.153 10.153 9.519 9.186 10.026 10.054 10.838 8.380 10.829 8.798 8.318 10.427 11.035 8.624 10.224 8.338 9.432 10.698 10.817 11.481 8.760 8.728 7.295 6.625 7.946 9.092 9.356 6.830 5.442 4.640 3.553 5.647 6.413 4.293 6.839 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 -10.043 -8.547 -8.888 -6.377 -7.281 -8.684 -6.975 -7.898 -6.722 -5.263 -6.479 -11.577 -12.851 -12.879 -13.315 -13.973 -13.840 -15.339 -11.608 -12.961 -13.900 -12.840 -14.553 -14.034 -15.980 -15.211 -15.793 -12.425 -12.430 -11.582 -11.936 -11.833 -12.820 -12.216 -11.489 -12.491 -12.085 -13.440 -10.906 -11.643 -13.738 -13.029 -10.455 -9.562 -10.195 -10.069 -8.287 -7.551 -6.320 -6.132 -5.469 -10.188 -9.326 -8.546 -7.642 -7.239 -8.211 -5.619 -4.679 16.336 17.186 14.452 16.092 16.093 13.825 14.075 15.333 13.893 14.418 13.465 16.484 16.204 16.930 16.383 16.709 18.222 16.403 16.915 15.144 16.206 18.452 18.542 18.739 15.944 15.728 17.319 18.155 18.925 18.221 18.189 20.292 21.072 22.426 22.477 23.389 18.572 19.049 20.154 20.843 21.227 20.511 17.679 16.996 15.704 15.387 16.654 17.937 17.583 16.443 18.519 17.735 17.663 16.098 16.052 18.462 18.567 19.440 18.301 7.398 4.937 6.216 5.775 7.290 4.012 4.368 3.545 7.785 6.943 6.091 5.164 4.427 3.076 2.080 5.351 5.570 4.718 6.042 4.275 6.304 5.908 6.315 4.642 5.456 3.886 4.369 3.038 1.756 0.690 -0.474 2.103 2.974 3.350 4.328 2.654 3.855 1.408 2.642 1.195 2.425 3.872 1.077 0.085 -0.451 -1.618 0.860 1.256 2.101 2.483 2.418 2.019 -0.728 1.750 0.237 0.365 1.833 2.118 2.956 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 -10.842 -11.447 -12.824 -13.260 -11.569 -9.930 -10.910 -10.789 -12.009 -12.200 -13.520 -14.869 -14.732 -15.537 -15.472 -16.085 -13.162 -15.485 -14.715 -16.289 -13.718 -13.530 -13.076 -13.525 -12.440 -12.861 -12.194 -13.082 -14.443 -11.525 -12.078 -13.111 -11.864 -11.435 -12.190 -11.702 -11.774 -11.586 -10.251 -10.209 -11.844 -12.283 -9.683 -9.826 -9.315 -12.036 -12.117 -10.759 -9.739 -12.495 -13.851 -12.591 -14.112 -12.175 -12.880 -11.739 -14.631 -13.846 -11.597 14.942 13.650 13.852 13.038 12.793 12.217 15.206 13.168 13.385 11.942 14.908 15.122 15.402 14.955 16.316 15.760 15.553 14.249 17.073 16.724 16.135 16.439 15.181 14.915 17.515 18.646 17.932 16.481 16.824 17.123 19.139 18.315 17.076 18.700 14.410 13.168 11.980 12.128 13.461 14.581 14.648 12.971 13.683 12.594 14.656 10.802 9.604 9.355 9.295 8.432 8.711 7.142 7.673 10.708 9.746 8.316 8.652 9.697 6.805 0.397 -0.061 -0.706 -1.498 1.202 1.732 1.338 -0.762 1.991 0.998 -0.377 -0.988 -2.489 -3.284 -0.248 1.364 0.269 -0.832 -0.106 -0.824 -2.882 -4.337 -5.093 -6.192 -4.384 -3.636 -5.836 -2.222 -4.761 -3.967 -3.377 -6.260 -6.406 -5.867 -4.511 -5.190 -4.229 -3.038 -5.569 -6.442 -3.625 -6.078 -4.681 -6.058 -6.786 -4.738 -3.846 -3.184 -3.844 -4.764 -5.423 -3.941 -6.519 -5.703 -3.097 -5.527 -4.678 -5.860 -3.685 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 -13.090 -13.150 -14.254 -13.267 -14.999 -10.747 -9.463 -9.253 -10.122 -9.630 -9.119 -11.585 -8.640 -10.666 -9.015 -8.111 -7.845 -7.492 -7.117 -6.665 -5.541 -7.435 -8.705 -6.419 -6.934 -4.825 -7.629 -7.327 -5.870 -5.578 -7.574 -7.294 -8.374 -7.303 -7.946 -7.997 -8.601 -6.918 -6.327 -9.253 -8.000 -8.630 -8.106 -7.449 -6.360 -4.958 -3.515 -3.293 -2.526 -2.765 -1.279 -0.679 -0.502 0.698 0.874 1.474 2.831 -5.219 -3.182 6.380 7.332 6.701 7.639 7.947 9.199 8.941 7.432 6.714 9.597 11.332 9.245 9.394 9.543 9.082 6.947 5.479 5.066 5.879 5.238 5.978 7.547 4.927 4.191 5.552 5.360 3.801 3.298 3.587 3.932 1.785 1.145 1.572 -0.379 3.179 3.745 1.602 1.349 1.468 1.900 2.383 0.736 -0.674 -0.833 -0.707 3.429 3.668 5.113 5.364 3.402 3.561 4.819 2.448 4.963 2.592 3.850 3.991 3.135 2.980 -4.520 -3.037 -6.071 -7.192 -7.071 -1.884 -1.170 -1.041 -0.584 0.205 0.102 -1.379 -1.699 0.507 0.928 -1.458 -1.383 0.047 0.869 -2.323 -1.866 -1.834 -1.729 -2.332 -3.323 -1.704 0.342 1.715 2.095 3.222 1.646 3.010 4.010 2.865 -0.343 2.428 1.367 0.907 3.367 3.476 4.618 4.645 2.205 3.834 2.452 1.173 1.494 1.959 2.873 0.191 0.414 0.278 0.757 0.486 0.964 0.829 1.035 0.275 2.244 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C C C C O H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 -2.973 -3.093 -1.279 -0.966 1.161 1.473 3.030 -3.947 -3.758 -4.354 -3.777 -4.516 -3.859 -2.452 -1.500 -2.279 -4.555 -2.712 -5.542 -4.492 -3.799 -4.450 -3.047 -1.382 -5.500 -6.128 -5.214 -5.037 -7.447 -8.392 -9.633 -8.807 -5.940 -6.316 -7.256 -7.904 -7.885 -10.319 -9.341 -10.115 -8.311 -8.524 -9.877 -4.625 -3.700 -2.531 -2.085 -3.202 -4.349 -3.885 -4.628 -2.803 -4.785 -4.229 -2.849 -2.394 -4.669 -5.175 -2.025 2.397 4.104 5.677 1.478 5.933 1.733 3.685 6.062 7.490 7.732 8.426 8.307 8.125 8.725 8.083 9.936 5.836 7.752 7.970 9.352 7.072 8.627 10.453 10.329 7.157 7.347 6.767 7.341 6.575 7.251 6.377 8.631 6.596 8.391 5.559 6.570 7.367 6.537 5.337 6.639 9.399 8.722 8.750 5.635 4.995 5.932 6.035 3.718 2.704 1.438 0.470 1.456 5.208 4.747 3.955 3.293 2.438 3.145 6.601 -0.146 -0.550 0.014 0.860 0.382 1.228 1.923 1.338 1.746 3.137 3.957 0.699 -0.671 -0.649 -1.047 -0.197 0.603 1.732 0.654 0.971 -0.904 -1.422 0.125 -0.180 3.412 4.756 5.834 6.892 4.698 3.700 3.505 4.232 2.739 4.940 4.383 5.675 2.752 4.323 3.479 2.574 3.657 5.271 4.141 5.557 6.542 6.847 7.975 5.861 5.768 5.031 5.042 4.462 4.690 7.448 4.867 6.438 6.765 5.236 5.843 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 -0.868 -1.249 -0.491 -0.540 -0.051 -0.503 0.860 -2.399 -0.023 -1.427 0.234 1.226 1.174 -2.416 -2.825 -3.041 -2.817 -4.137 -3.883 -3.022 -4.519 -2.798 -4.292 -3.432 -3.212 -3.023 -2.072 -4.819 -4.572 -2.531 -5.182 -2.134 -4.783 -2.808 -3.485 -3.731 -2.469 -2.483 -4.854 -5.633 -3.664 -4.052 -5.591 -4.447 -1.382 -0.110 -0.217 -0.954 0.975 1.246 1.087 1.649 0.440 -1.404 0.107 0.643 1.882 1.776 1.825 7.522 8.643 8.966 8.088 6.956 6.822 6.128 6.485 6.972 8.535 8.835 6.233 5.398 9.227 10.310 9.726 10.384 10.885 11.687 12.792 11.336 13.544 12.087 13.192 13.933 8.946 11.082 10.078 11.525 13.064 10.485 14.396 11.816 13.358 8.497 7.863 7.152 5.970 6.856 6.425 7.993 8.603 7.293 5.966 7.872 7.250 6.927 7.617 8.299 8.403 7.440 9.537 5.994 8.824 6.356 9.257 8.008 10.315 9.612 6.063 7.037 7.932 4.680 3.772 2.653 4.210 4.942 6.443 4.254 4.769 5.112 3.637 6.891 7.844 9.241 10.240 7.311 6.057 6.094 4.860 4.934 3.701 3.738 2.595 6.171 7.876 7.090 8.064 7.017 4.832 4.963 2.778 1.941 9.314 10.642 11.136 11.428 10.394 11.969 8.493 11.359 9.736 9.939 11.238 11.723 13.216 13.900 11.473 9.971 9.246 9.468 13.648 11.000 11.161 11.847 11.981 10.050 8.506 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O H H H H H H TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O ASN A PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 -16.463 -16.004 -15.728 -15.119 -14.720 -14.161 -14.553 -13.252 -14.034 -12.733 -13.124 -15.753 -17.368 -16.590 -16.743 -14.939 -13.992 -15.255 -12.950 -14.336 -12.031 -12.724 -16.183 -15.972 -15.402 -15.373 -17.360 -17.879 -18.335 -16.676 -15.314 -17.287 -17.212 -18.866 -17.927 -19.116 -17.806 -18.773 -14.954 -14.385 -14.556 -13.752 -12.903 -12.220 -12.871 -10.921 -14.996 -14.867 -12.811 -12.426 -10.394 -10.473 -15.618 -15.894 -15.130 -14.319 -4.732 -3.890 -2.461 -2.252 -4.563 -3.800 -4.135 -2.757 -3.428 -2.050 -2.385 -4.706 -4.364 -5.712 -3.887 -5.577 -4.574 -4.940 -2.499 -3.686 -1.245 -1.838 -1.480 -0.069 0.743 0.290 0.446 -0.348 0.284 -1.671 -0.022 1.485 -0.210 0.004 -1.396 1.026 0.415 -0.703 1.941 2.803 4.273 4.842 2.428 3.212 3.876 3.160 2.278 2.599 1.368 2.664 2.624 3.657 4.876 6.306 7.249 6.824 -8.302 -7.159 -7.641 -8.673 -6.668 -5.489 -4.188 -5.700 -3.097 -4.610 -3.308 -9.060 -8.661 -7.982 -6.374 -6.368 -7.465 -4.025 -6.705 -2.093 -4.773 -2.467 -6.903 -7.302 -6.135 -5.006 -7.693 -8.893 -6.519 -6.091 -8.147 -7.957 -9.731 -9.157 -8.638 -6.596 -5.587 -6.548 -6.406 -5.331 -5.717 -6.430 -5.259 -4.132 -3.349 -4.016 -7.324 -4.387 -5.066 -6.198 -4.644 -3.300 -5.258 -5.591 -4.653 -3.852 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 -17.403 -18.141 -19.647 -20.071 -20.480 -16.249 -15.636 -17.668 -17.682 -17.941 -17.799 -20.140 -21.446 -15.388 -14.685 -15.170 -16.305 -15.071 -14.231 -13.314 -14.166 -12.743 -13.226 -16.046 -13.617 -16.113 -14.917 -13.117 -14.754 -11.987 -14.316 -14.714 -15.005 -14.114 -13.513 -13.513 -12.155 -14.609 -13.416 -15.572 -12.601 -13.579 -13.699 -11.804 -11.446 -12.256 -14.685 -14.362 -15.552 -16.251 -16.632 -18.057 -18.677 -16.558 -16.044 -16.945 -15.936 -15.841 -17.529 6.461 5.577 5.634 5.983 5.302 4.377 6.508 6.163 7.492 5.930 4.556 5.020 5.335 8.529 9.526 9.421 9.070 10.896 11.217 12.256 10.661 12.295 11.344 8.837 9.393 10.883 11.651 12.853 9.821 13.009 9.737 9.677 11.087 11.807 9.066 7.552 6.978 6.920 10.024 9.046 9.486 9.284 7.332 7.482 7.126 5.922 7.455 5.887 6.972 11.479 12.839 12.803 11.758 13.738 15.408 10.875 13.180 13.331 13.783 -5.396 -6.406 -6.135 -5.051 -7.083 -4.699 -6.619 -4.392 -5.552 -7.407 -6.309 -7.958 -6.920 -4.758 -3.886 -2.436 -2.176 -4.453 -5.657 -5.656 -6.910 -6.873 -7.677 -5.417 -3.941 -4.738 -3.697 -4.904 -7.250 -7.164 -1.493 -0.060 0.464 0.872 0.663 0.457 0.865 1.318 -1.730 0.055 0.265 1.719 -0.583 1.754 0.064 1.066 2.253 1.514 0.795 0.450 0.939 1.501 1.570 -0.298 0.185 0.112 1.689 -0.996 -0.768 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 -18.599 -20.006 -20.157 -19.239 -18.099 -20.227 -20.689 -21.303 -21.516 -20.718 -20.350 -23.017 -23.331 -22.028 -21.232 -23.564 -23.291 -23.011 -20.460 -19.696 -18.279 -17.767 -19.649 -21.000 -22.047 -21.491 -23.105 -22.820 -20.775 -20.221 -19.385 -18.912 -22.022 -20.931 -24.067 -17.636 -16.237 -16.204 -15.408 -15.827 -14.426 -13.398 -14.056 -18.066 -15.578 -15.822 -16.538 -14.427 -13.671 -12.422 -13.374 -12.997 -14.304 -14.607 -17.063 -17.079 -17.488 -16.880 -18.119 13.942 13.995 13.066 12.910 14.774 15.008 13.698 12.459 11.548 10.248 9.606 11.258 10.452 12.607 12.043 12.184 10.743 10.904 9.858 8.595 8.678 7.710 8.451 8.019 8.912 6.792 8.216 6.919 10.396 7.755 9.400 7.709 9.875 5.869 8.653 9.813 9.938 9.663 8.872 11.389 11.675 10.754 13.135 10.575 9.259 11.549 12.060 11.502 9.724 10.943 10.945 13.208 13.740 13.488 10.298 10.059 8.605 7.903 11.049 1.856 2.361 3.574 4.358 1.736 2.667 1.580 3.737 4.908 4.738 5.703 4.921 6.050 3.094 5.823 4.985 4.010 6.835 3.519 3.266 3.844 4.374 1.744 1.244 1.077 0.872 0.622 0.479 2.763 3.692 1.300 1.475 1.259 0.882 0.400 3.731 4.259 5.768 6.240 3.967 4.529 3.867 4.249 3.286 3.737 2.900 4.426 5.595 4.042 4.288 2.805 4.052 5.109 3.390 6.523 8.001 8.263 9.052 8.551 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 -18.400 -17.582 -17.699 -16.110 -19.037 -17.489 -18.768 -19.143 -16.518 -18.071 -17.779 -18.513 -18.986 -17.871 -17.679 -20.175 -20.872 -22.078 -22.623 -22.443 -18.971 -19.309 -20.876 -19.824 -20.174 -21.211 -17.137 -16.032 -14.981 -14.475 -15.424 -17.318 -16.428 -16.215 -14.805 -14.823 -14.649 -13.629 -14.101 -13.371 -13.500 -12.813 -12.865 -11.353 -15.071 -12.680 -14.484 -12.911 -13.317 -12.502 -13.883 -12.244 -10.963 -10.771 -11.296 -15.322 -15.848 -15.838 -15.523 10.769 12.475 10.926 10.261 10.952 10.886 9.760 11.464 12.479 13.120 12.831 8.157 6.753 5.769 4.759 6.616 5.269 5.138 4.049 6.125 8.749 6.594 7.417 6.674 4.469 5.203 6.062 5.154 5.028 3.952 5.806 6.879 4.186 6.136 5.087 6.653 6.116 6.048 5.096 4.220 7.476 8.350 9.815 7.911 6.971 5.719 7.870 7.470 8.238 9.903 10.171 10.408 7.646 8.722 7.056 5.249 4.334 2.890 1.961 10.033 8.403 6.119 8.426 7.989 10.601 10.145 10.396 8.583 9.118 7.402 7.591 7.767 7.396 8.047 6.810 7.029 6.085 6.007 5.462 6.963 8.778 6.994 5.791 6.831 8.052 6.352 5.923 7.030 7.290 4.680 5.849 5.671 4.023 4.163 4.974 7.685 8.780 9.878 10.303 9.317 8.268 8.703 8.128 7.459 8.385 9.529 10.221 7.319 9.717 8.653 8.047 9.100 7.715 7.471 10.327 11.387 10.870 11.589 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 -17.284 -17.272 -16.772 -17.766 -16.766 -17.760 -17.260 -17.254 -15.894 -15.259 -17.763 -17.832 -16.391 -18.152 -16.381 -18.141 -18.143 -16.193 -16.225 -14.811 -14.578 -16.859 -18.338 -18.884 -19.119 -16.449 -16.835 -16.349 -16.767 -18.446 -18.618 -18.459 -19.959 -20.165 -18.745 -18.998 -13.872 -12.472 -11.770 -11.305 -11.786 -10.306 -12.485 -14.091 -12.476 -11.862 -10.207 -9.745 -9.924 -12.712 -13.402 -11.835 -11.680 -10.994 -11.828 -11.304 -10.858 -9.655 -12.057 4.796 6.020 5.938 7.237 7.074 8.372 8.291 9.410 5.956 4.418 5.037 4.005 5.000 7.301 7.011 9.311 9.533 2.706 1.334 0.762 -0.408 1.519 1.876 2.353 0.640 3.475 0.689 2.311 0.604 2.663 1.642 3.317 2.437 0.890 0.307 -0.148 1.575 1.081 0.895 -0.182 2.162 1.814 2.274 2.510 0.160 3.099 0.754 2.084 2.361 3.310 1.702 1.891 1.942 1.842 1.017 0.224 3.277 4.154 2.797 11.652 12.538 13.844 12.054 14.664 12.873 14.178 14.986 9.957 12.287 10.714 12.142 14.219 11.047 15.671 12.498 15.329 9.623 9.032 8.879 9.121 7.656 7.807 6.459 8.259 9.077 9.624 7.143 7.091 8.539 5.691 6.220 6.515 8.349 9.215 7.530 8.463 8.274 9.623 9.948 7.436 7.227 6.070 8.267 7.731 7.952 7.048 8.110 6.377 5.868 6.081 5.296 10.398 11.724 12.706 13.466 12.211 11.181 10.103 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C S H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 -10.021 -11.813 -10.522 -13.123 -14.005 -13.693 -14.054 -13.517 -15.037 -13.845 -13.039 -12.725 -12.873 -12.808 -11.278 -11.200 -9.758 -8.872 -9.566 -12.768 -13.379 -10.653 -10.933 -11.850 -11.519 -13.076 -13.236 -12.019 -12.082 -14.486 -15.717 -16.968 -16.791 -17.739 -18.062 -18.361 -13.126 -13.387 -14.397 -14.591 -15.809 -15.613 -17.030 -17.853 -15.965 -17.583 -18.787 -18.112 -19.087 -10.919 -9.708 -9.149 -8.838 -10.890 -9.974 -8.956 -9.003 -8.443 -9.516 1.411 3.763 3.278 1.196 0.428 0.780 0.050 1.836 0.668 -0.625 1.893 2.289 3.802 4.556 1.857 0.327 -0.124 0.718 -1.311 2.471 1.774 2.217 2.271 -0.033 -0.085 4.246 5.702 6.259 7.327 5.798 5.433 5.519 4.455 4.220 5.130 3.073 3.619 6.228 5.116 6.807 6.120 4.426 6.493 5.324 3.927 6.008 4.950 2.376 2.892 5.545 6.032 7.280 8.263 4.686 6.270 5.258 7.240 8.418 9.502 11.607 12.141 13.237 12.691 13.612 15.074 15.978 12.067 13.399 13.458 15.316 16.718 16.891 15.939 16.966 17.027 17.314 17.325 17.520 14.583 17.393 16.161 17.902 17.811 16.082 18.105 18.365 19.118 19.699 19.236 18.405 19.283 20.315 21.180 22.057 21.169 18.847 17.445 20.069 19.606 17.576 18.029 19.751 18.699 20.343 22.066 22.721 20.497 21.832 19.121 19.845 19.159 19.805 18.653 20.865 19.843 17.859 17.128 16.927 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 -10.599 -7.954 -9.126 -9.681 -9.653 -10.763 -10.733 -11.289 -9.249 -7.606 -7.357 -7.347 -9.277 -9.224 -11.194 -11.138 -12.123 -9.212 -10.194 -10.162 -10.997 -9.771 -10.951 -11.265 -11.738 -12.365 -12.838 -13.152 -8.333 -11.179 -9.447 -8.962 -10.659 -11.496 -12.608 -13.445 -14.001 -9.198 -9.087 -8.911 -9.431 -10.391 -10.263 -9.551 -10.862 -9.434 -10.745 -10.031 -9.916 -8.535 -8.249 -10.588 -11.206 -9.089 -11.412 -8.884 -11.205 -9.227 -8.160 9.229 7.856 7.479 6.195 8.427 5.862 8.092 6.810 6.431 8.825 8.604 6.980 5.463 9.417 4.874 8.824 6.552 10.726 11.829 12.337 13.121 12.931 13.838 14.848 13.663 15.683 14.499 15.509 10.921 11.483 12.490 13.502 14.982 12.884 16.461 14.365 16.153 11.899 12.345 13.865 14.512 11.905 12.063 11.114 13.152 11.254 13.292 12.343 12.481 11.273 11.854 10.870 12.516 10.275 13.884 10.522 14.132 13.126 14.436 16.443 15.776 14.886 14.947 14.000 14.123 13.176 13.237 17.368 17.673 15.276 15.955 15.629 13.951 14.172 12.492 12.602 17.278 17.088 15.635 15.229 18.057 18.307 17.390 19.452 17.617 19.680 18.763 17.651 17.340 18.989 17.626 16.507 20.160 16.909 20.564 18.938 14.851 13.422 13.340 12.452 12.739 11.242 10.500 10.595 9.112 9.207 8.466 7.098 15.203 12.950 12.975 13.094 10.999 11.167 8.540 8.709 6.922 14.247 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 -7.925 -6.744 -5.648 -7.573 -8.593 -7.448 -7.740 -8.814 -6.633 -8.175 -8.250 -6.499 -7.507 -6.982 -5.881 -4.874 -5.179 -6.587 -7.827 -8.251 -5.403 -5.961 -6.843 -7.616 -8.603 -8.717 -8.913 -3.681 -2.662 -3.147 -3.075 -1.401 -0.819 0.442 1.023 0.381 -3.458 -2.469 -1.652 -0.672 -0.572 -1.547 0.192 1.171 2.096 0.772 0.691 -0.654 0.657 -3.668 -4.208 -3.125 -2.952 -5.303 -6.254 -6.003 -3.719 -4.656 -4.862 15.904 16.207 15.743 16.291 15.835 17.812 13.897 16.415 15.837 15.345 18.279 18.125 18.106 16.978 17.314 18.225 18.824 18.048 18.599 17.605 16.420 18.847 17.362 19.557 18.701 18.110 16.866 18.336 19.211 20.660 21.340 19.064 17.663 17.513 16.110 15.276 17.842 18.876 19.213 19.799 17.516 16.926 17.661 18.248 16.129 15.730 15.600 15.361 14.282 21.116 22.516 23.591 24.450 22.655 21.612 24.011 20.521 22.633 22.588 14.210 13.273 13.517 15.649 16.525 15.755 14.941 13.896 15.923 17.236 15.203 15.347 16.793 12.232 11.292 11.992 13.007 10.155 10.777 11.825 10.924 9.778 9.363 11.233 10.034 12.660 11.403 11.465 12.113 12.112 13.113 11.261 11.452 10.601 10.793 9.740 10.652 13.117 10.220 11.565 12.494 11.148 9.560 10.905 10.659 11.771 8.803 9.814 9.870 10.994 10.861 11.051 10.209 11.930 11.767 11.787 10.226 9.886 12.909 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C O C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 -6.089 -5.684 -5.750 -7.073 -2.423 -1.377 -1.994 -1.348 -0.287 0.474 1.567 2.238 3.521 4.363 3.961 -2.601 -0.956 -0.741 0.399 0.924 -0.209 1.128 2.274 1.718 4.026 5.344 3.316 4.943 -3.245 -3.933 -4.833 -5.574 -4.764 -5.277 -4.150 -4.608 -3.879 -3.280 -3.752 -3.730 -3.215 -4.148 -5.602 -6.119 -5.581 -3.236 -4.003 -5.457 -3.379 -2.722 -4.213 -3.195 -4.762 -5.601 -7.055 -7.967 -4.936 -4.094 -2.704 20.952 24.493 24.636 23.862 23.578 24.620 26.014 26.967 24.430 23.132 22.951 21.671 21.653 22.116 21.174 22.894 24.477 24.382 25.262 23.178 22.297 22.886 23.764 20.842 22.485 22.102 20.820 21.160 26.127 27.439 27.599 26.701 27.390 28.791 29.590 31.008 31.933 31.696 33.099 25.345 28.233 27.032 26.724 28.720 29.284 29.485 29.257 31.248 30.803 32.406 33.281 33.809 28.726 28.941 29.292 28.637 30.103 29.565 29.733 12.444 10.874 12.630 11.759 12.159 12.425 12.321 11.928 11.365 11.639 10.582 10.940 11.187 10.304 12.319 12.833 13.408 10.387 11.403 12.620 11.594 9.596 10.629 10.993 9.438 10.494 12.997 12.508 12.678 12.617 13.847 14.201 11.334 11.009 10.346 10.355 9.793 8.657 10.366 12.990 12.566 10.520 11.472 10.335 11.918 10.914 9.331 10.781 8.217 8.228 11.235 9.937 14.507 15.727 15.361 15.828 16.470 17.606 17.592 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 -4.707 -1.928 -3.931 -2.542 -1.778 -4.146 -5.583 -4.308 -5.697 -2.230 -5.779 -0.856 -4.405 -0.975 -7.247 -8.629 -9.267 -8.757 -8.438 -7.034 -6.238 -9.234 -9.135 -8.563 -7.010 -6.631 -5.500 -5.771 -10.388 -11.083 -10.359 -9.686 -10.780 -11.095 -12.097 -10.501 -9.831 -10.163 -9.286 -8.330 -7.992 -7.044 -8.683 -11.055 -10.142 -8.060 -7.778 -11.432 -11.860 -11.313 -10.484 -11.279 -11.758 -11.743 -12.112 -12.936 -10.201 -12.816 -11.222 28.898 29.234 28.399 28.567 28.076 29.427 28.058 30.655 30.755 30.247 28.768 29.363 27.885 27.702 30.316 30.715 29.672 28.579 32.047 32.012 31.185 30.859 32.131 32.868 31.556 33.011 30.603 31.814 30.001 29.034 28.944 27.972 30.885 28.059 29.365 29.947 29.921 28.627 27.886 30.017 31.426 31.553 32.355 30.715 30.775 29.293 29.815 28.359 27.120 25.870 25.958 27.252 26.087 28.569 28.980 27.075 27.238 25.936 25.190 18.673 18.646 19.726 19.713 20.752 14.207 16.345 15.787 16.867 16.768 18.684 18.635 20.550 20.380 14.553 14.173 13.249 13.087 13.454 12.949 13.923 15.053 12.631 14.142 11.972 12.904 13.396 14.665 12.657 11.754 10.408 10.123 12.816 12.219 11.590 9.570 8.227 7.473 7.076 8.511 9.007 9.758 8.620 9.822 7.646 9.267 7.605 7.276 6.543 7.245 8.131 5.122 4.255 4.491 7.608 6.493 5.172 4.408 4.530 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C C H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 -11.572 -11.846 -11.014 -12.695 -11.778 -11.300 -11.258 -11.453 -12.320 -12.204 -13.226 -13.108 -13.892 -12.450 -10.324 -13.317 -12.127 -11.208 -12.401 -14.222 -13.031 -12.072 -13.534 -14.908 -13.654 -13.663 -10.973 -10.881 -9.796 -9.931 -12.249 -13.343 -14.683 -15.720 -16.977 -17.564 -17.643 -10.796 -10.653 -12.476 -12.219 -13.129 -13.386 -14.832 -14.718 -15.462 -17.051 -18.527 -17.190 -18.605 -8.710 -7.612 -7.107 -7.049 -8.614 -7.992 -6.804 -6.777 -6.310 26.312 28.441 29.341 28.855 24.708 23.444 22.326 22.562 23.113 24.126 23.789 24.804 24.220 24.666 23.589 23.149 22.122 24.088 25.117 23.826 22.798 24.928 25.750 24.325 24.720 23.211 21.115 19.964 20.239 19.885 19.829 19.574 19.446 19.430 19.569 18.664 20.616 20.962 19.059 20.731 19.000 18.659 20.400 20.293 18.526 19.315 17.865 18.770 21.313 20.723 20.859 21.136 19.799 19.580 21.132 21.742 21.652 18.897 17.547 3.215 3.423 4.691 4.913 6.856 7.494 6.450 5.275 8.587 9.728 10.817 11.958 13.085 6.145 7.930 8.173 8.970 10.144 9.351 10.401 11.199 12.243 11.664 12.891 13.966 13.186 6.871 5.928 4.892 3.744 5.243 6.281 5.554 6.621 6.299 5.565 6.702 7.812 6.471 4.701 4.552 6.816 6.974 4.898 4.993 7.560 5.251 5.316 7.259 6.453 5.289 4.311 3.768 2.573 6.226 3.500 4.806 4.653 4.224 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 -7.505 -7.411 -5.718 -4.540 -5.229 -4.101 -6.862 -5.553 -6.477 -3.715 -4.841 -5.067 -4.302 -5.971 -4.505 -4.462 -3.022 -8.626 -9.849 -10.321 -10.690 -10.898 -12.231 -10.399 -8.660 -9.651 -11.045 -13.043 -12.361 -12.232 -9.758 -11.243 -9.844 -10.327 -10.795 -9.946 -10.450 -10.652 -11.824 -11.579 -12.433 -10.548 -10.043 -11.829 -9.722 -10.653 -12.731 -11.932 -8.667 -7.794 -8.270 -8.280 -6.389 -5.856 -4.452 -4.061 -3.671 -8.279 -7.796 16.734 16.009 16.914 17.763 15.496 17.289 19.104 17.633 16.874 17.664 18.798 14.965 15.546 14.977 16.306 17.980 17.248 16.852 16.091 16.541 15.731 16.419 15.729 15.947 17.442 15.041 17.480 16.422 14.867 15.412 15.087 15.679 16.743 17.825 18.338 17.784 17.541 19.860 20.458 21.951 22.562 22.461 18.459 18.080 20.113 20.262 20.346 19.937 17.601 17.083 15.705 15.424 17.000 18.417 18.356 17.353 19.397 17.817 17.774 3.711 2.739 5.490 5.980 5.185 7.369 5.608 3.461 6.258 5.288 6.034 6.111 4.632 4.597 7.564 8.116 7.410 4.376 3.961 2.573 1.743 5.027 4.699 6.397 5.158 3.965 5.049 4.863 5.338 3.667 6.270 7.014 6.871 2.325 0.997 -0.154 -1.235 1.061 1.847 2.121 2.742 1.706 3.028 0.852 1.547 0.059 1.271 2.784 0.056 -1.047 -1.516 -2.701 -0.450 -0.228 0.377 0.941 0.283 0.930 -1.874 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C C C O N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 -6.427 -5.737 -5.817 -6.514 -3.987 -2.770 -8.677 -9.164 -10.577 -10.999 -9.166 -7.468 -8.671 -8.499 -9.621 -9.736 -11.309 -12.684 -12.594 -13.262 -13.318 -14.056 -10.951 -13.254 -12.560 -14.083 -11.760 -11.606 -10.798 -11.099 -10.858 -11.594 -10.709 -11.228 -12.574 -9.880 -11.407 -10.410 -9.959 -11.654 -9.774 -8.936 -9.089 -9.110 -7.501 -7.424 -9.556 -9.217 -7.206 -6.841 -6.499 -9.206 -9.380 -8.097 -7.041 -9.694 -10.976 -9.892 -11.168 16.474 16.475 18.938 18.946 20.206 19.371 14.848 13.499 13.616 12.790 12.634 12.186 15.094 13.080 13.186 11.735 14.640 14.807 15.183 14.607 15.939 15.256 15.301 13.900 16.661 16.420 16.141 16.555 15.502 15.179 17.890 18.817 18.436 16.581 16.690 17.745 18.638 17.639 19.214 18.844 14.965 13.928 12.590 12.539 14.438 15.748 15.243 13.831 14.468 13.772 16.000 11.511 10.175 9.760 9.645 9.200 9.651 7.784 8.845 0.493 -1.132 -1.174 0.446 -0.172 0.666 -0.611 -1.034 -1.616 -2.403 0.231 0.693 0.338 -1.769 1.040 0.048 -1.248 -1.808 -3.291 -4.128 -0.999 0.505 -0.620 -1.683 -0.733 -1.590 -3.618 -5.047 -5.814 -6.947 -5.005 -4.219 -6.426 -2.922 -5.503 -4.574 -3.295 -7.090 -6.436 -6.755 -5.196 -5.874 -5.147 -3.934 -5.762 -6.309 -4.282 -6.911 -4.726 -6.302 -6.346 -5.878 -5.223 -4.492 -5.084 -6.368 -7.078 -5.805 -8.366 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 -9.192 -10.208 -8.873 -11.823 -10.900 -10.078 -9.002 -10.733 -10.362 -12.110 -11.170 -8.196 -7.001 -6.917 -7.921 -7.223 -6.650 -9.064 -6.103 -8.275 -6.666 -5.728 -5.574 -5.912 -5.894 -4.101 -3.302 -4.934 -6.198 -3.966 -3.804 -3.564 -6.213 -6.551 -5.379 -5.561 -6.788 -7.179 -8.619 -7.068 -6.213 -7.446 -7.582 -5.883 -6.517 -9.295 -8.735 -8.845 -7.584 -6.027 -7.513 -4.178 -2.967 -2.989 -2.639 -1.787 -0.482 0.053 0.201 11.580 10.204 9.195 9.495 10.699 7.840 7.200 7.313 9.063 9.115 7.790 9.523 9.100 7.571 6.887 9.668 11.387 9.616 9.518 9.632 9.086 7.031 5.544 4.947 5.622 5.300 5.548 7.605 5.105 4.279 5.960 6.395 3.676 2.985 3.092 3.149 1.521 0.709 1.043 -0.784 3.168 3.403 1.469 1.113 0.957 0.656 2.114 0.592 -1.352 -1.071 -0.982 3.094 3.170 4.456 4.452 3.177 3.219 4.446 2.029 -6.855 -4.532 -7.071 -6.425 -7.322 -4.743 -5.983 -6.292 -9.051 -8.822 -8.137 -3.207 -2.419 -2.397 -2.479 -1.015 -0.978 -2.761 -2.849 -0.772 -0.296 -2.314 -2.316 -0.946 0.066 -2.653 -1.502 -2.268 -3.078 -2.963 -3.458 -1.132 -0.922 0.360 1.342 2.543 -0.030 1.205 1.599 0.889 -1.758 0.785 -0.761 -0.454 2.023 0.850 1.670 2.554 1.648 0.870 -0.075 0.827 1.705 2.541 3.708 0.735 1.493 1.902 1.773 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 1.269 1.417 1.951 3.151 -4.072 -2.907 -1.819 -1.862 -0.475 -0.211 1.682 1.944 2.966 -3.401 -3.449 -4.471 -4.240 -3.876 -2.738 -3.234 -4.406 -2.385 -3.680 -2.473 -4.754 -4.101 -1.919 -2.401 -1.440 -2.691 -5.595 -6.630 -6.031 -6.252 -7.760 -8.436 -9.456 -9.148 -5.752 -6.992 -7.354 -8.486 -7.690 -8.969 -9.871 -10.248 -8.423 -9.652 -9.870 -5.253 -4.596 -3.688 -3.588 -3.774 -4.722 -3.922 -4.533 -2.719 -5.088 4.483 2.066 3.293 3.330 3.030 2.309 2.286 4.042 5.363 1.082 5.430 1.148 3.199 5.552 6.840 6.738 7.211 7.898 8.131 9.005 9.000 9.763 5.527 7.080 7.554 8.822 8.626 7.182 9.768 10.327 6.112 5.965 5.194 5.515 5.155 5.989 5.124 7.181 5.731 6.927 4.254 4.894 6.343 4.237 5.685 4.840 7.943 6.859 7.585 4.190 3.386 4.288 4.137 2.326 1.322 0.243 -0.726 0.402 3.975 2.594 2.466 2.876 3.557 -0.146 2.339 0.125 0.106 1.687 1.456 2.910 2.682 4.490 1.956 2.717 3.852 4.954 1.699 0.704 -0.449 -0.771 -1.087 1.016 3.111 1.170 2.210 1.205 0.314 -0.825 -1.827 3.599 4.670 5.846 6.998 4.030 2.942 2.199 3.583 2.709 4.987 3.594 4.784 2.245 1.821 1.375 2.876 3.831 4.482 2.889 5.546 6.618 7.460 8.663 5.884 5.219 4.473 4.052 4.330 4.604 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C O O H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 -5.338 -3.162 -3.142 -5.335 -5.357 -3.013 -2.089 -2.861 -2.440 -1.511 -0.379 0.587 -0.456 -3.106 -1.295 -1.129 -2.287 -1.234 0.266 -3.986 -4.781 -5.196 -5.325 -6.024 -5.633 -4.876 -6.039 -4.524 -5.687 -4.930 -4.585 -4.308 -4.209 -6.535 -6.680 -4.562 -6.624 -3.940 -6.000 -3.628 -5.421 -5.846 -4.625 -4.463 -6.686 -7.868 -5.320 -6.448 -7.221 -6.039 -3.771 -2.560 -2.966 -2.693 -1.686 -0.957 -0.815 -0.483 -3.544 2.913 2.801 1.808 0.854 1.843 5.215 6.125 6.919 7.012 7.071 7.896 7.347 9.198 5.302 5.558 6.495 7.735 9.642 9.733 7.488 8.270 7.381 7.840 8.762 9.736 10.871 9.510 11.778 10.415 11.549 12.443 7.396 9.114 7.918 9.250 11.047 8.636 12.654 10.238 12.520 6.116 5.197 4.575 3.368 4.121 3.430 5.774 5.726 4.559 3.336 5.394 4.860 4.160 2.977 6.081 6.513 5.739 7.725 4.819 7.241 5.130 6.589 5.975 4.517 6.824 7.572 8.629 9.768 6.516 7.132 7.624 7.126 5.850 8.032 5.686 6.165 6.728 7.518 8.268 9.269 10.443 11.563 8.530 7.444 7.758 6.125 6.750 5.117 5.429 4.436 7.344 9.623 8.089 9.234 8.776 5.884 6.991 4.099 4.425 10.192 11.289 11.969 11.998 10.599 11.783 9.279 12.010 9.769 10.237 12.526 13.223 14.523 14.646 13.518 12.242 11.315 12.155 15.372 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C O C C O N O ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 H HA 1HB 2HB 1HD2 2HD2 18 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG OD1 ND2 H HA 1HB 2HB ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 -3.934 -2.031 -2.308 -0.960 -0.594 -0.013 6.364 4.175 6.891 5.829 8.349 8.010 12.492 12.579 13.870 14.276 12.902 11.344 1.00 1.00 1.00 1.00 1.00 1.00 1.26 1.16 1.88 1.67 2.83 2.93 H H H H H H -19.834 -18.689 -19.011 -19.430 -17.502 -16.266 -15.416 -15.974 -14.273 -14.831 -13.980 -19.528 -20.167 -20.608 -18.476 -17.327 -17.724 -15.641 -16.630 -13.617 -14.605 -13.098 -18.822 -19.119 -17.936 -17.087 -20.356 -21.523 -20.068 -18.496 -19.344 -20.616 -22.392 -21.255 -21.745 -19.195 -19.892 -20.917 -17.883 -16.769 -17.248 -17.090 -15.652 -14.407 -14.500 -13.237 -18.583 -16.440 -15.413 -15.980 -3.299 -2.557 -1.060 -0.477 -2.821 -2.141 -2.824 -0.825 -2.191 -0.191 -0.874 -4.256 -2.790 -3.368 -2.933 -3.885 -2.434 -3.840 -0.298 -2.718 0.824 -0.386 -0.438 1.007 1.751 1.164 1.085 0.360 0.422 -0.921 1.416 2.116 0.404 -0.672 0.838 0.874 -0.633 0.556 3.042 3.856 5.300 6.131 3.764 4.492 5.579 3.930 3.482 3.447 2.726 4.220 -7.498 -6.890 -6.840 -7.823 -7.823 -7.283 -6.405 -7.659 -5.904 -7.158 -6.281 -7.767 -8.342 -6.807 -5.902 -7.887 -8.805 -6.116 -8.335 -5.227 -7.448 -5.894 -5.704 -5.578 -4.949 -4.306 -4.682 -5.357 -3.329 -4.931 -6.542 -4.528 -4.718 -5.530 -6.300 -2.884 -3.477 -2.675 -5.141 -4.571 -4.398 -5.273 -5.612 -5.103 -4.569 -5.242 -5.666 -3.629 -5.790 -6.534 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C O N H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 -13.164 -12.432 -17.862 -18.397 -17.311 -16.237 -19.501 -20.581 -21.683 -21.999 -22.279 -17.991 -18.817 -19.079 -19.944 -21.002 -20.142 -22.019 -22.985 -17.601 -16.614 -16.574 -17.596 -17.137 -17.016 -16.027 -17.752 -16.193 -17.231 -18.480 -15.635 -18.175 -16.559 -15.333 -18.605 -15.567 -15.402 -15.288 -15.605 -14.714 -13.830 -13.594 -12.089 -14.201 -14.598 -15.947 -13.179 -13.614 -14.056 -11.579 -11.904 -11.723 -15.153 -13.534 -14.342 -16.865 -17.239 -18.584 -19.299 3.050 4.387 5.588 6.961 7.893 7.468 6.776 5.839 5.657 6.574 4.501 4.888 7.367 6.353 7.734 6.266 4.877 3.759 4.375 9.167 10.165 10.133 10.029 11.519 11.601 12.346 11.036 12.211 11.422 9.469 9.978 11.626 12.311 12.875 10.388 12.686 10.233 10.222 11.613 12.385 9.852 8.377 8.107 7.507 10.322 9.484 10.464 10.026 8.139 9.003 7.313 7.815 7.917 7.486 6.503 11.944 13.291 13.237 12.256 -5.668 -4.920 -3.279 -3.031 -2.488 -2.110 -1.990 -2.544 -1.498 -0.766 -1.389 -2.605 -3.937 -1.092 -1.763 -3.442 -2.773 -1.974 -0.722 -2.449 -1.934 -0.401 0.250 -2.419 -3.917 -4.539 -4.928 -5.868 -6.159 -2.760 -2.344 -2.137 -1.968 -4.094 -4.789 -6.608 0.176 1.664 2.220 2.519 1.950 1.623 1.541 2.726 -0.368 2.081 1.342 2.994 0.677 1.219 0.833 2.514 3.026 3.576 2.355 2.347 2.874 3.604 3.539 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 -17.340 -16.834 -17.566 -16.469 -16.693 -18.360 -18.955 -20.282 -20.413 -19.503 -18.382 -20.342 -21.078 -21.535 -21.731 -20.860 -20.404 -23.213 -23.490 -22.253 -21.502 -23.813 -23.449 -24.386 -20.639 -19.811 -18.380 -17.788 -19.812 -21.175 -21.501 -22.304 -22.776 -23.313 -21.027 -20.268 -19.565 -19.080 -20.910 -22.396 -23.301 -17.810 -16.401 -16.285 -15.413 -16.067 -14.634 -13.626 -14.388 -18.300 -15.734 -16.150 -16.759 -14.507 -12.645 -13.604 -13.914 -15.300 -14.069 14.180 15.866 11.309 13.665 13.792 14.187 14.315 14.378 13.207 12.923 15.110 15.305 14.338 12.536 11.386 10.194 9.430 11.026 9.910 12.790 11.686 11.863 10.787 10.003 10.030 8.884 8.957 7.946 9.007 8.656 7.371 9.411 7.392 8.611 10.661 7.950 10.020 8.330 6.590 10.465 6.528 10.135 10.251 9.710 8.915 11.749 11.977 11.421 13.476 10.936 9.715 12.109 12.289 11.472 11.396 12.054 10.422 13.954 13.907 1.633 2.052 2.089 3.530 0.860 1.278 4.252 4.942 5.928 6.685 4.232 5.494 4.215 5.929 6.871 6.459 7.289 6.760 7.596 5.312 7.880 7.077 5.732 7.928 5.183 4.691 5.236 5.567 3.165 2.630 2.222 2.424 1.795 1.896 4.542 4.978 2.885 2.750 2.244 2.641 1.412 5.313 5.816 7.247 7.540 5.780 6.286 5.277 6.472 5.026 5.162 4.765 6.409 7.233 5.727 4.405 4.990 6.797 5.535 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 -13.620 -17.143 -17.058 -17.286 -16.557 -18.175 -18.246 -17.893 -17.837 -16.100 -19.120 -17.261 -18.917 -18.608 -18.475 -18.163 -16.842 -18.313 -18.636 -17.493 -17.076 -19.882 -20.440 -21.702 -22.152 -22.204 -18.888 -18.868 -20.629 -19.621 -19.693 -20.686 -17.003 -15.908 -14.633 -14.032 -15.652 -17.369 -16.240 -15.380 -14.847 -16.547 -14.206 -12.954 -13.075 -12.190 -12.788 -12.005 -10.538 -12.591 -14.698 -12.115 -13.764 -12.255 -12.064 -10.018 -10.083 -10.474 -12.008 13.624 10.133 9.634 8.118 7.381 10.366 9.863 11.870 10.777 9.879 10.178 9.561 9.019 10.654 12.344 12.287 12.039 7.664 6.203 5.353 4.381 6.078 4.655 4.515 3.394 5.526 8.292 5.882 6.783 6.289 3.954 4.438 5.694 4.885 4.912 3.885 5.521 6.466 3.871 4.752 6.236 6.021 6.076 6.166 5.361 4.599 7.658 8.367 7.935 8.037 6.893 5.816 8.111 7.773 9.430 8.503 8.118 6.884 8.531 7.217 8.138 9.546 9.577 10.213 10.305 11.752 10.306 7.885 9.973 9.816 12.076 11.807 12.392 11.082 9.347 10.489 8.914 8.911 8.336 8.937 8.033 8.131 7.267 7.096 6.796 8.432 9.907 8.367 7.007 7.788 9.160 7.171 6.545 7.392 7.647 5.179 6.699 6.411 4.471 5.260 4.840 7.812 8.624 9.921 10.263 8.928 7.807 7.849 6.425 7.578 8.049 9.020 9.860 7.969 8.605 6.886 8.082 5.662 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 -13.612 -12.562 -14.153 -14.310 -14.285 -13.599 -15.664 -15.906 -15.471 -16.555 -15.684 -16.771 -16.334 -16.540 -14.851 -13.521 -15.659 -16.450 -14.969 -16.893 -15.349 -17.273 -17.027 -15.035 -15.061 -13.666 -13.241 -16.039 -17.458 -18.421 -17.881 -15.587 -15.426 -15.776 -15.993 -17.480 -18.400 -19.422 -18.119 -17.469 -17.513 -18.959 -12.954 -11.583 -10.604 -9.879 -11.186 -9.718 -12.079 -13.321 -11.615 -11.321 -9.428 -9.092 -9.602 -13.113 -11.933 -11.820 -10.578 8.381 6.970 5.524 4.764 3.255 2.514 5.195 4.469 5.029 3.229 4.347 2.549 3.107 2.431 6.147 5.030 6.260 4.946 5.986 2.799 4.778 1.593 3.009 2.797 1.335 0.832 -0.226 1.181 1.475 1.460 0.409 3.412 0.798 1.876 0.174 2.449 2.421 1.255 0.693 0.652 -0.556 0.380 1.581 1.146 1.225 0.288 2.118 1.913 1.881 2.429 0.150 3.122 0.893 2.585 2.117 2.017 0.874 2.584 2.339 6.374 6.265 10.649 11.929 11.663 12.339 12.506 13.812 15.020 13.810 16.224 15.014 16.220 17.405 10.358 12.616 12.680 11.808 15.022 12.880 17.156 15.012 17.996 10.697 10.400 10.006 10.428 9.244 9.738 8.551 10.755 10.175 11.248 8.470 8.861 10.205 8.059 8.901 7.854 11.724 10.440 10.820 9.199 8.774 9.955 10.234 7.658 7.255 6.440 8.872 8.386 8.010 7.460 7.823 6.201 6.718 6.078 5.662 10.636 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 -9.645 -10.100 -9.294 -9.715 -8.832 -11.171 -8.645 -10.744 -9.262 -11.388 -11.920 -12.105 -12.856 -12.008 -12.873 -11.230 -11.434 -11.585 -11.015 -10.315 -10.797 -10.977 -10.307 -10.278 -9.836 -10.835 -12.619 -11.160 -9.750 -10.527 -12.030 -11.318 -10.810 -9.488 -9.084 -11.899 -13.147 -14.232 -13.621 -13.639 -14.761 -12.534 -11.882 -10.687 -12.143 -11.545 -12.894 -13.518 -15.106 -14.492 -13.203 -15.608 -14.775 -11.673 -12.548 -8.816 -7.530 -6.470 -5.523 2.495 1.607 1.042 3.971 4.954 3.076 2.244 4.274 4.121 1.468 0.602 1.393 0.985 1.919 0.194 -0.202 2.509 3.296 4.707 5.000 2.510 3.156 2.295 2.736 1.213 2.824 3.344 1.493 2.511 4.137 3.246 5.578 6.973 7.110 8.201 7.819 7.822 8.699 10.055 10.866 11.114 11.432 5.312 7.269 7.402 8.831 8.207 6.812 8.730 8.330 10.336 10.682 11.737 11.243 12.055 6.014 6.076 6.800 7.342 11.794 12.955 13.670 12.169 10.928 10.382 11.501 12.200 13.139 13.129 14.216 15.516 16.383 12.529 13.910 14.387 15.671 16.927 16.762 15.812 17.976 19.356 20.438 21.575 20.118 14.972 17.206 18.006 17.715 19.353 19.574 17.689 17.617 18.384 18.742 18.276 17.390 18.024 18.133 17.112 16.496 16.708 18.436 16.594 19.243 18.399 16.413 17.292 17.387 19.004 18.974 16.806 15.714 17.182 15.926 18.645 19.393 18.559 19.099 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 -9.159 -7.682 -7.191 -6.611 -5.589 -5.735 -6.813 -5.848 -7.123 -7.069 -8.346 -8.237 -9.516 -9.461 -7.376 -4.599 -5.018 -5.928 -6.123 -8.388 -8.193 -10.461 -10.364 -4.657 -4.701 -4.923 -5.612 -3.333 -3.393 -3.612 -3.226 -3.665 -3.279 -3.498 -3.815 -5.468 -2.596 -3.057 -3.741 -3.057 -3.834 -3.150 -3.538 -4.309 -4.445 -4.021 -4.723 -5.926 -6.065 -5.907 -6.345 -6.025 -6.465 -6.304 -6.422 -3.728 -3.828 -6.288 -6.502 5.148 6.608 5.074 6.815 7.506 9.026 9.576 7.042 7.644 8.866 6.982 9.431 7.546 8.771 6.370 7.201 7.344 5.965 9.372 6.038 10.376 7.037 9.206 9.690 11.166 11.950 12.952 11.519 11.452 10.227 12.618 10.169 12.561 11.336 9.209 11.404 10.817 12.517 9.327 13.562 9.225 13.461 11.292 11.543 12.314 13.764 14.696 12.251 12.682 11.739 14.018 12.130 14.410 13.468 13.866 10.756 11.874 11.242 12.913 18.352 20.321 19.606 17.251 16.408 16.570 16.445 14.960 14.404 13.729 14.557 13.203 14.033 13.356 16.831 16.714 14.339 14.943 13.611 15.079 12.681 14.151 12.950 16.882 17.100 15.801 15.795 17.690 19.197 19.838 19.953 21.236 21.350 21.992 17.001 17.813 17.329 17.386 19.255 19.458 21.731 21.933 23.070 14.712 13.425 13.684 13.354 13.017 11.570 10.545 11.250 9.206 9.909 8.885 7.561 14.747 12.657 13.129 13.646 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C O H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 -5.692 -6.474 -5.903 -6.678 -6.278 -2.886 -2.415 -1.813 -0.769 -1.341 -0.509 -2.011 -2.358 -3.224 -0.744 0.335 -2.993 -2.099 -1.413 -2.482 -1.990 -1.155 -0.883 -3.283 -4.332 -3.745 -1.425 -3.158 -3.563 -4.619 -5.196 -3.565 -4.394 -0.751 0.067 -0.756 -0.244 0.387 1.530 1.938 2.834 3.292 -0.985 0.975 0.677 -0.489 1.203 2.375 1.052 2.478 3.684 2.271 4.175 2.564 3.463 -2.036 -2.940 -2.439 -2.288 10.709 14.747 11.400 15.440 13.103 13.946 15.322 15.996 15.589 15.127 14.032 14.840 13.174 15.901 16.021 14.141 14.425 15.758 14.135 17.014 17.729 18.941 19.138 18.160 18.209 17.602 17.074 19.137 17.438 19.234 17.637 18.370 16.839 19.752 20.954 21.899 22.535 21.606 22.608 23.152 22.132 22.802 19.566 20.662 20.843 22.122 23.423 22.114 23.331 24.078 21.882 21.243 23.319 23.468 22.084 21.976 22.857 24.304 24.888 10.788 12.035 8.419 9.665 6.994 14.310 14.637 13.397 12.927 15.711 15.350 17.055 14.588 15.037 15.793 15.794 16.886 17.616 17.612 12.896 11.711 12.137 13.307 11.021 12.101 13.354 11.068 10.575 10.269 12.288 11.797 14.095 13.746 11.195 11.529 12.411 13.312 10.180 10.349 8.977 8.260 7.001 10.265 12.026 9.471 9.814 10.979 10.805 8.384 9.102 8.882 8.020 7.186 6.665 6.270 12.156 12.960 13.000 14.060 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 -2.951 -3.296 -3.972 -2.412 -3.937 -1.971 -4.236 -3.496 -4.791 -4.352 -2.215 -1.770 -2.948 -2.781 -1.374 -0.155 0.251 0.687 1.935 2.383 2.734 -2.366 -0.927 -2.200 -1.127 0.666 -0.404 1.066 -0.594 0.036 1.772 3.339 2.392 3.689 -4.146 -5.361 -6.500 -6.526 -5.752 -4.617 -5.109 -3.882 -3.064 -3.531 -1.776 -4.245 -5.143 -5.958 -6.637 -4.323 -3.773 -5.620 -5.764 -3.687 -4.516 -2.899 -1.417 -1.148 -7.454 22.261 20.883 23.008 21.441 22.826 22.363 20.819 23.338 22.347 23.866 24.901 26.320 27.194 28.201 26.622 25.779 26.092 27.518 27.820 27.837 28.118 24.427 26.454 26.387 27.669 26.004 24.732 25.450 25.973 28.231 27.620 28.066 28.116 28.351 26.792 27.558 26.589 25.460 28.362 29.303 30.211 30.840 30.143 29.295 30.302 25.976 28.214 27.683 28.943 29.904 28.725 29.627 30.972 31.781 29.174 28.765 30.954 29.773 27.033 14.373 14.304 15.243 11.428 12.551 14.811 14.115 16.155 15.486 14.706 11.856 11.838 12.283 12.944 10.388 10.000 8.554 8.572 8.810 10.035 7.822 11.018 12.493 9.731 10.295 10.665 10.081 8.246 7.892 8.403 10.796 10.213 6.882 8.006 11.927 12.319 12.679 12.227 11.079 10.674 9.544 8.980 8.233 7.355 8.361 11.407 13.138 10.265 11.292 11.523 10.328 8.792 9.937 9.169 7.247 6.789 9.029 7.791 13.462 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.82 7.51 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.91 8.27 7.37 7.97 5.08 C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 -8.609 -9.835 -10.328 -8.163 -8.749 -9.875 -8.175 -10.428 -8.725 -9.853 -10.401 -7.422 -8.839 -7.084 -8.522 -10.317 -7.305 -11.297 -8.281 -10.020 -10.287 -11.456 -12.775 -13.779 -11.365 -10.610 -9.758 -11.371 -12.356 -10.825 -11.303 -9.978 -9.860 -8.725 -12.786 -14.048 -14.700 -15.901 -11.969 -13.821 -14.724 -13.900 -14.437 -15.004 -14.470 -13.232 -12.131 -11.272 -12.166 -12.934 -15.199 -13.550 -12.837 -16.094 -16.719 -15.686 -15.529 -17.263 -17.912 26.152 27.018 26.985 25.339 23.949 23.603 23.014 22.321 21.732 21.385 20.123 27.954 25.491 25.282 25.813 24.324 23.281 22.055 21.010 19.568 27.781 28.670 27.888 28.311 29.662 28.952 27.893 29.191 29.927 30.545 28.493 29.651 26.953 28.202 26.765 25.970 26.283 26.434 26.451 24.915 26.244 26.405 26.737 25.497 25.054 27.305 26.241 26.422 25.265 26.293 27.495 27.621 28.154 24.952 23.753 22.620 21.778 24.273 23.127 13.823 14.161 15.272 15.037 14.934 15.690 14.064 15.576 13.953 14.708 14.592 13.795 13.008 15.062 15.931 16.362 13.482 16.158 13.283 15.276 13.187 13.401 13.329 13.872 12.246 11.165 11.816 14.339 11.902 12.553 10.476 10.640 11.291 11.843 12.655 12.536 11.187 11.083 12.217 12.598 13.332 10.161 8.804 8.088 7.091 8.040 7.898 7.052 8.633 10.287 8.886 7.058 8.577 8.576 7.919 7.721 8.586 6.579 5.797 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 -18.312 -16.513 -17.539 -16.454 -17.150 -18.431 -18.614 -19.092 -17.845 -18.740 -14.985 -13.982 -12.692 -12.311 -13.707 -14.964 -14.667 -15.927 -16.815 -15.116 -14.381 -13.413 -12.908 -15.273 -15.753 -14.359 -13.877 -15.680 -16.404 -17.148 -17.630 -16.286 -12.016 -10.744 -9.658 -8.765 -10.373 -11.477 -10.944 -9.872 -9.039 -9.424 -7.821 -12.345 -10.897 -10.261 -9.444 -11.795 -12.316 -11.733 -10.529 -9.793 -10.358 -8.785 -7.528 -7.180 -9.733 -8.715 -8.263 25.358 25.340 23.394 24.690 22.439 23.526 22.609 25.294 26.329 25.215 22.580 21.490 21.814 22.962 21.441 20.996 20.926 20.480 21.674 23.259 20.544 22.422 20.740 20.024 21.710 21.899 20.212 20.193 19.664 21.858 21.499 22.499 20.807 21.040 21.511 22.253 19.690 19.248 18.142 18.793 18.063 17.511 17.885 19.897 21.768 18.954 19.784 20.091 18.871 17.777 17.335 19.771 17.648 16.952 18.308 17.325 21.080 21.490 20.259 6.843 9.372 8.523 6.000 5.469 4.938 6.433 6.098 6.791 7.824 6.603 6.394 7.146 7.277 4.886 4.136 2.636 1.887 1.889 5.912 6.725 4.545 4.690 4.491 4.308 2.280 2.460 0.874 2.406 2.856 1.267 1.544 7.633 8.372 7.402 7.767 8.989 9.950 10.865 11.670 12.356 13.473 11.924 7.509 9.148 8.206 9.530 10.547 9.384 11.509 10.281 11.685 13.802 14.001 11.067 12.451 6.169 5.159 4.374 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 44 44 44 44 44 -8.407 -10.464 -9.148 -7.865 -7.718 -7.248 -8.436 -8.356 -6.476 -5.835 -7.420 -4.690 -7.617 -6.582 -5.701 -6.582 -5.446 -8.035 -8.052 -6.838 -3.745 -4.797 -4.718 -9.529 -10.720 -11.216 -11.815 -11.807 -11.372 -12.052 -9.566 -10.471 -12.721 -11.654 -11.853 -10.300 -12.995 -12.080 -11.257 -10.985 -11.453 -10.824 -11.438 -11.005 -11.571 -11.252 -11.468 -10.814 -10.510 -12.526 -11.375 -9.927 -11.136 -12.641 -9.600 -8.914 -9.692 -9.875 -7.538 20.192 20.483 22.213 21.925 19.288 18.048 17.237 16.646 17.260 16.029 16.818 15.511 19.376 18.308 17.890 15.257 16.298 16.000 17.644 16.497 15.717 14.445 16.001 17.199 16.416 16.931 16.200 16.615 15.948 18.110 17.678 15.369 16.159 14.906 16.439 16.029 18.238 18.634 18.511 18.181 18.750 17.996 17.823 20.209 20.893 22.395 23.032 22.889 18.748 18.700 20.699 20.258 20.441 20.753 17.559 16.827 15.559 15.259 16.456 3.168 5.906 4.483 5.660 5.055 4.366 3.820 2.760 5.435 4.788 6.563 5.668 6.026 3.559 5.849 4.674 3.816 6.218 6.852 7.414 5.187 5.806 6.631 4.540 4.070 2.721 1.954 5.132 6.437 5.380 5.393 3.997 4.782 6.421 7.269 6.540 5.890 4.437 5.991 2.432 1.137 -0.040 -1.076 1.143 -0.099 -0.084 -1.102 0.945 3.072 1.082 2.032 1.121 -0.978 -0.117 0.112 -1.000 -1.371 -2.537 -0.435 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 2.42 0.82 0.88 0.72 0.77 1.02 O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H HA 1HB 2HB HG N CA GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER SER SER SER SER ILE ILE A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 49 49 -6.723 -5.403 -5.394 -4.281 -9.128 -8.799 -7.010 -7.666 -7.282 -6.517 -4.286 -3.432 -10.150 -10.915 -12.358 -12.995 -10.872 -9.153 -9.990 -10.450 -11.333 -11.416 -12.875 -14.278 -14.366 -15.311 -14.605 -14.832 -12.338 -14.951 -13.792 -15.512 -13.381 -13.398 -13.078 -13.714 -12.306 -12.614 -12.232 -12.628 -14.357 -11.354 -13.410 -12.291 -11.298 -13.055 -12.097 -11.713 -11.575 -11.248 -10.363 -10.512 -11.611 -12.444 -9.650 -10.009 -9.816 -11.823 -11.705 15.693 15.238 14.663 15.471 17.722 17.466 17.358 15.835 14.831 16.339 15.934 15.183 14.816 13.570 13.921 13.229 12.730 12.341 15.076 13.035 13.282 11.810 14.994 15.395 15.876 15.574 16.534 15.864 15.536 14.568 17.246 17.027 16.613 17.105 15.946 15.770 18.178 19.213 18.765 16.834 17.537 17.739 19.655 17.967 19.293 19.449 15.154 13.989 12.751 12.861 14.366 15.543 15.322 13.826 14.550 13.552 15.550 11.577 10.349 -1.483 -0.858 0.213 -1.481 0.956 -1.860 -0.158 0.438 -1.818 -2.324 -2.344 -1.084 -0.395 -0.702 -1.069 -1.841 0.579 1.025 0.536 -1.511 1.384 0.420 -0.525 -0.848 -2.301 -3.005 0.119 1.785 0.091 -0.685 0.125 -0.198 -2.755 -4.169 -5.120 -6.142 -4.229 -3.305 -5.641 -2.167 -4.407 -3.976 -3.609 -6.366 -5.761 -5.791 -4.775 -5.627 -4.742 -3.576 -6.237 -7.019 -3.941 -6.404 -5.451 -6.857 -7.680 -5.270 -4.425 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 0.76 0.96 0.96 1.65 0.67 0.66 C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 53 53 -10.234 -9.382 -12.261 -13.717 -12.210 -14.222 -12.089 -12.288 -11.668 -14.328 -13.777 -12.876 -11.202 -12.516 -13.510 -15.176 -14.336 -9.934 -8.520 -8.133 -8.980 -8.488 -8.232 -10.643 -7.855 -9.427 -7.682 -6.860 -6.413 -6.424 -6.167 -4.992 -4.134 -6.199 -7.047 -4.639 -4.993 -3.246 -6.725 -6.769 -5.417 -5.358 -7.119 -7.185 -8.369 -7.346 -6.931 -7.542 -8.079 -6.365 -6.267 -8.769 -8.032 -9.140 -6.416 -8.126 -7.609 -4.334 -2.984 10.108 10.058 9.198 9.494 7.903 8.430 11.507 10.458 9.086 9.485 10.465 7.985 7.738 7.072 8.314 8.736 7.489 9.966 9.736 8.272 7.399 10.090 11.873 10.015 10.385 9.811 9.557 8.002 6.596 5.821 6.366 6.711 7.230 8.725 6.110 5.740 7.369 6.913 4.552 3.711 3.719 3.739 2.300 1.336 1.698 -0.094 4.149 4.069 2.322 1.962 1.410 2.659 1.743 0.946 -0.424 -0.119 -0.748 3.680 3.659 -4.079 -4.946 -5.272 -5.646 -4.456 -6.626 -6.211 -3.523 -6.168 -4.755 -6.114 -3.609 -4.105 -5.075 -7.430 -7.030 -6.108 -2.814 -2.392 -2.607 -2.655 -0.903 -0.714 -2.138 -2.939 -0.447 -0.422 -2.744 -2.963 -1.642 -0.586 -3.514 -2.509 -2.706 -3.687 -3.811 -4.374 -2.688 -1.706 -0.473 0.247 1.462 -0.960 0.230 1.138 -0.291 -2.574 0.184 -1.457 -1.654 0.797 0.851 2.163 1.048 -0.731 -1.038 0.527 -0.488 0.164 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 1.54 1.49 1.79 1.69 0.69 0.69 C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H H H H H N C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 -2.798 -2.313 -1.985 -0.572 0.102 0.066 1.412 1.375 2.049 3.341 -4.409 -2.864 -2.150 -2.129 -0.390 -0.454 1.932 1.866 3.312 -3.198 -3.058 -4.014 -3.678 -3.425 -2.332 -2.696 -3.194 -2.469 -3.600 -2.040 -4.367 -3.512 -1.391 -2.242 -2.069 -2.700 -5.203 -6.184 -5.598 -5.677 -7.425 -8.108 -9.266 -8.647 -5.444 -6.429 -7.133 -8.112 -7.393 -10.173 -9.047 -9.397 -9.427 -7.846 -9.048 -4.991 -4.369 -3.271 -3.131 4.908 4.825 3.653 3.629 4.829 2.405 4.802 2.378 3.577 3.550 3.646 2.770 2.781 4.537 5.774 1.480 5.727 1.433 3.233 6.056 7.298 7.233 7.631 8.453 8.619 9.774 10.791 9.661 6.096 7.408 8.239 9.363 8.832 7.709 8.841 10.397 6.720 6.612 5.735 6.058 5.957 6.940 6.238 8.131 6.398 7.585 5.071 5.687 7.287 6.367 5.185 6.667 8.619 8.832 7.783 4.637 3.742 4.496 4.358 1.034 2.147 -0.989 -0.451 -0.188 -0.222 0.305 0.271 0.534 1.018 -1.466 0.751 -1.604 -1.577 -0.364 -0.425 0.508 0.448 1.924 0.546 1.361 2.550 3.649 0.431 -0.624 -1.556 -1.115 -2.835 -0.348 1.704 -0.054 1.004 -0.136 -1.196 -3.191 -3.440 2.339 3.462 4.569 5.740 2.853 1.899 1.185 2.695 1.444 3.844 2.310 3.640 1.167 1.757 1.091 0.202 2.129 2.882 3.635 4.199 5.221 5.981 7.180 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 1.22 1.24 0.47 0.57 0.60 0.71 C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H HA 1HB 2HB N CA C GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 60 60 60 -3.774 -4.906 -4.317 -4.192 -4.002 -4.930 -5.119 -3.173 -3.158 -5.502 -5.528 -2.497 -1.399 -1.979 -1.437 -0.689 0.504 1.062 0.922 -2.636 -0.707 -0.342 -1.378 0.473 1.686 -3.075 -3.697 -4.077 -3.916 -4.956 -4.605 -3.724 -5.169 -3.409 -4.854 -3.974 -3.663 -3.486 -3.024 -5.441 -5.625 -3.288 -5.849 -2.730 -5.291 -3.829 -4.585 -4.986 -3.793 -3.809 -6.090 -6.909 -4.707 -5.372 -6.813 -5.657 -2.754 -1.561 -0.789 2.571 1.709 0.543 0.678 -0.465 4.413 3.379 2.952 1.972 1.323 2.308 5.296 6.063 7.036 7.211 6.831 7.595 7.200 8.681 5.389 5.386 6.135 7.531 9.001 9.175 7.671 8.642 7.948 8.501 9.154 10.224 11.266 10.171 12.245 11.151 12.187 13.153 7.512 9.461 8.330 9.560 11.313 9.375 13.046 11.106 14.012 6.747 6.015 5.234 4.820 5.054 4.350 6.328 6.701 5.591 4.259 5.041 4.297 5.164 4.433 3.871 3.075 1.869 3.686 3.247 5.906 3.619 5.087 4.686 3.223 5.287 5.960 6.989 8.064 4.839 5.420 6.424 4.827 4.320 6.433 4.090 4.389 4.018 5.192 6.663 7.615 8.923 9.995 6.917 5.901 6.232 4.621 5.282 3.673 4.003 3.067 5.787 7.808 6.413 7.656 7.218 4.366 5.537 2.687 3.461 8.840 10.077 10.645 11.789 9.628 11.084 7.963 10.813 9.031 9.039 9.864 10.379 11.377 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 1.02 0.98 0.97 1.04 1.11 1.36 C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H H H H N C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 19 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL ASN ASN ASN ASN ASN ASN A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 -0.119 -0.700 -1.281 -2.045 -0.944 -0.880 -2.755 -1.872 -0.686 0.307 -0.325 -1.311 6.084 3.989 2.785 2.018 2.583 4.893 5.394 3.376 4.848 3.761 3.196 1.816 10.937 9.152 8.402 8.955 7.157 12.563 8.947 10.849 8.498 9.468 6.711 6.669 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 O C C O N O H H H H H H -18.867 -17.830 -18.363 -19.446 -17.563 -16.418 -15.113 -16.661 -14.051 -15.599 -14.294 -18.451 -19.655 -19.219 -16.926 -17.308 -18.448 -14.926 -17.668 -13.045 -15.787 -13.475 -17.610 -18.053 -16.951 -15.791 -18.353 -19.462 -17.096 -16.754 -18.945 -18.674 -19.143 -20.354 -19.673 -16.229 -16.980 -17.194 -17.313 -16.313 -16.838 -17.639 -16.212 -15.117 -3.812 -2.848 -1.415 -1.118 -3.225 -2.396 -2.902 -1.118 -2.130 -0.347 -0.852 -4.761 -3.829 -3.517 -2.953 -4.273 -3.034 -3.888 -0.728 -2.520 0.639 -0.257 -0.530 0.876 1.831 1.470 1.064 0.100 0.782 -0.788 1.031 2.076 -0.917 0.301 0.235 1.181 -0.284 1.250 3.044 4.044 5.443 5.990 3.827 4.727 -5.414 -5.882 -5.791 -6.257 -7.339 -7.868 -7.835 -8.386 -8.322 -8.872 -8.840 -5.341 -6.094 -4.482 -5.302 -7.399 -7.928 -7.436 -8.410 -8.297 -9.272 -9.215 -5.190 -5.055 -5.522 -5.598 -3.565 -3.139 -2.733 -4.820 -5.628 -3.397 -3.315 -3.714 -2.088 -3.238 -2.607 -1.765 -5.834 -6.299 -5.991 -6.725 -7.809 -8.385 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 2.55 2.20 1.96 2.06 2.31 2.76 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 -14.158 -15.221 -18.253 -15.356 -15.971 -17.156 -15.996 -14.526 -16.410 -16.905 -15.825 -14.882 -18.101 -19.152 -20.388 -20.848 -20.947 -15.783 -17.219 -17.759 -18.546 -19.427 -18.746 -20.575 -21.739 -15.971 -14.974 -15.207 -16.323 -15.223 -14.880 -13.579 -15.657 -13.611 -14.854 -16.748 -13.970 -16.264 -14.607 -12.781 -16.728 -12.739 -14.164 -14.316 -14.765 -14.000 -12.925 -12.614 -11.100 -13.148 -13.283 -15.021 -12.190 -12.900 -13.085 -10.736 -10.874 -10.621 -13.347 5.045 -7.710 5.155 -9.613 3.304 -5.758 3.879 -5.829 2.793 -8.009 4.073 -8.272 4.899 -10.157 5.732 -9.992 6.014 -4.894 7.372 -4.514 8.145 -3.753 7.576 -3.236 7.131 -3.587 6.254 -4.279 6.142 -3.384 5.055 -3.097 7.229 -2.926 5.540 -4.313 7.920 -5.387 6.644 -2.689 8.080 -3.329 6.695 -5.225 5.265 -4.445 8.106 -3.156 7.167 -2.352 9.440 -3.682 10.283 -2.955 10.203 -1.444 10.031 -0.989 11.708 -3.451 11.801 -4.911 11.979 -5.354 11.742 -6.041 12.020 -6.699 11.881 -7.169 9.859 -4.104 9.978 -3.200 11.961 -3.309 12.395 -2.893 12.061 -4.791 11.608 -6.053 12.151 -7.321 10.341 -0.666 10.291 0.815 11.661 1.334 12.391 1.934 9.938 1.344 8.475 1.020 8.294 0.896 7.571 2.140 10.486 -1.056 9.529 1.089 10.576 0.877 10.081 2.414 8.208 0.086 8.877 0.064 7.251 0.730 8.625 1.806 8.164 3.021 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 1.30 1.41 2.34 2.20 2.21 2.32 O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB 2HB LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 -12.416 -14.062 -16.001 -16.524 -18.019 -18.599 -16.293 -14.829 -16.590 -15.983 -16.147 -17.158 -18.659 -20.136 -20.451 -19.698 -18.176 -20.438 -20.668 -21.541 -21.883 -21.001 -20.783 -23.350 -23.463 -22.131 -21.768 -23.718 -23.932 -24.196 -20.505 -19.647 -18.361 -17.849 -19.315 -18.584 -19.239 -17.255 -18.313 -17.086 -20.705 -20.195 -20.229 -18.690 -20.202 -16.462 -18.534 -17.826 -16.556 -16.741 -15.949 -16.252 -15.070 -13.821 -14.796 -18.253 -15.757 -16.009 -17.126 6.813 7.097 12.011 13.333 13.222 12.155 14.282 15.309 11.402 13.677 13.703 14.919 14.328 14.314 13.269 13.112 15.181 15.290 14.076 12.556 11.522 10.274 9.526 11.177 10.469 12.696 11.930 10.557 12.088 9.854 10.043 8.840 8.900 7.886 8.882 7.626 6.418 7.371 5.500 6.028 10.659 7.938 8.957 9.739 6.262 8.101 4.463 10.077 10.205 9.657 8.860 11.714 12.025 11.279 13.531 10.875 9.678 12.037 12.249 2.376 1.813 1.093 1.552 1.856 1.780 0.369 0.664 0.600 2.420 -0.531 0.247 2.152 2.406 3.490 4.434 2.150 2.762 1.499 3.365 4.395 4.227 5.164 4.144 2.916 2.595 5.387 4.944 4.101 2.994 3.038 2.790 3.621 4.058 1.298 0.913 0.730 0.678 0.400 0.354 2.302 3.015 0.727 1.092 0.824 0.738 0.195 3.824 4.609 6.032 6.499 4.624 5.556 5.082 5.536 3.447 4.109 3.623 4.968 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 2.07 2.00 0.97 0.99 1.33 1.32 H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB CG CD1 CD2 H HA 1HB LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 -15.315 -13.592 -14.001 -12.989 -14.429 -14.056 -15.710 -17.773 -17.999 -18.184 -17.610 -19.282 -19.735 -19.011 -18.400 -17.171 -20.064 -20.665 -18.981 -19.879 -18.112 -19.845 -18.887 -18.996 -19.252 -17.962 -17.678 -20.217 -21.591 -22.560 -22.217 -23.634 -19.450 -19.720 -19.829 -20.317 -21.985 -21.488 -17.208 -15.954 -14.904 -14.408 -15.414 -17.483 -16.194 -16.031 -14.400 -15.430 -14.534 -13.479 -13.890 -13.129 -13.334 -12.361 -10.934 -12.739 -14.925 -12.545 -14.302 11.716 11.567 10.215 11.528 13.817 13.773 14.066 10.073 9.567 8.044 7.321 10.272 9.709 11.770 10.713 9.834 10.118 10.175 9.913 8.641 11.920 12.240 12.209 7.567 6.096 5.310 4.318 5.940 6.505 6.384 5.725 6.958 8.182 5.744 6.476 4.894 5.954 7.545 5.729 4.996 5.002 3.963 5.733 6.511 3.984 5.507 5.416 6.797 6.159 6.229 5.459 4.660 7.725 8.399 7.916 8.077 6.987 5.847 8.198 6.562 4.067 5.123 5.724 4.561 6.284 5.747 6.720 8.112 8.083 8.875 8.588 9.942 8.732 6.322 8.750 7.859 10.233 10.688 9.858 9.311 9.234 7.753 7.180 7.086 6.809 7.452 5.908 6.285 5.099 4.128 5.182 6.568 7.986 5.054 5.661 7.127 6.556 5.828 5.456 6.576 6.970 4.230 5.312 5.183 3.373 4.037 4.414 7.063 8.127 9.388 9.904 8.435 7.449 7.724 5.994 6.708 7.748 8.357 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 1.08 1.31 1.28 0.63 0.87 0.90 H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C C C C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 -12.960 -12.405 -10.423 -10.403 -10.966 -12.096 -13.767 -12.619 -15.072 -15.515 -15.588 -15.139 -16.911 -16.809 -17.339 -16.193 -17.253 -16.106 -16.637 -16.554 -15.664 -14.849 -17.391 -17.499 -17.814 -15.783 -17.662 -15.631 -16.877 -16.180 -16.321 -14.965 -14.739 -17.193 -18.607 -19.440 -19.263 -16.555 -16.825 -16.768 -17.235 -18.556 -19.696 -18.867 -20.343 -19.050 -18.871 -20.332 -14.071 -12.742 -11.884 -11.372 -12.091 -10.683 -12.942 -14.275 -12.880 -12.030 -10.644 7.846 9.466 8.640 7.802 6.966 8.630 8.357 7.018 5.696 4.979 3.464 2.687 5.524 6.714 6.636 7.894 7.736 8.995 8.916 10.002 6.350 5.202 5.825 4.752 5.725 7.954 7.675 9.905 10.773 3.044 1.579 0.902 -0.207 1.482 1.970 2.009 1.019 3.690 1.112 2.094 0.456 2.963 1.001 2.478 2.574 1.352 0.022 1.011 1.542 0.907 0.865 -0.173 1.780 1.263 1.740 2.431 -0.081 2.788 0.197 9.441 7.597 8.341 6.790 8.237 5.324 5.818 5.816 9.895 11.135 10.909 11.729 11.445 12.371 13.665 11.937 14.525 12.799 14.092 14.940 9.468 11.953 10.526 11.920 14.000 10.940 15.523 12.465 14.467 9.820 9.555 9.311 9.759 8.309 8.631 7.348 9.634 9.191 10.372 7.537 7.976 9.054 7.055 6.561 7.522 10.639 9.495 9.477 8.597 8.322 9.592 9.969 7.248 6.928 5.977 8.237 7.940 7.608 7.098 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 1.30 1.09 0.75 1.18 0.98 1.80 H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 -9.965 -10.448 -12.745 -13.988 -12.694 -11.721 -10.888 -11.603 -10.993 -10.700 -9.431 -12.143 -9.933 -11.629 -10.394 -12.894 -13.661 -13.126 -13.323 -13.359 -14.705 -13.557 -12.450 -11.903 -11.611 -11.472 -10.610 -10.076 -8.775 -8.439 -8.130 -12.303 -12.595 -10.810 -9.873 -9.886 -10.813 -11.513 -11.227 -9.803 -9.508 -12.256 -13.664 -14.699 -14.522 -15.352 -16.429 -15.106 -11.626 -11.358 -12.161 -12.086 -13.737 -13.856 -14.510 -15.696 -13.785 -16.618 -17.064 1.755 1.472 2.620 1.712 0.857 1.985 2.017 1.304 0.592 3.494 4.193 2.805 1.566 4.007 3.605 1.492 0.832 1.280 0.610 2.068 1.100 -0.236 2.403 2.890 4.393 4.946 2.099 2.341 1.555 0.731 1.797 2.927 2.684 1.045 2.419 3.394 2.015 5.055 6.516 6.778 7.821 7.132 6.881 7.565 6.949 6.029 6.367 4.772 4.590 6.911 6.678 8.195 7.279 5.819 8.629 7.375 7.237 7.330 5.662 7.567 5.895 5.383 6.244 5.406 10.245 11.487 12.636 13.411 11.808 10.722 9.913 11.305 11.649 12.839 12.749 13.843 15.209 16.206 12.112 13.760 13.752 15.264 16.561 16.478 15.402 16.766 18.182 18.404 17.566 19.412 14.457 17.355 16.632 16.045 18.319 18.901 17.604 17.600 18.099 18.651 18.550 18.004 18.903 20.248 20.658 21.314 20.411 18.451 16.612 19.526 18.627 17.002 17.983 18.948 18.539 20.826 21.502 21.628 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 2.77 3.16 3.41 4.02 5.11 5.67 H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 -14.281 -15.742 -8.922 -7.514 -6.795 -5.799 -9.189 -7.511 -6.997 -7.275 -6.592 -6.820 -7.936 -7.186 -8.654 -9.023 -9.644 -10.378 -10.998 -11.364 -8.068 -5.533 -6.637 -7.083 -8.263 -9.363 -10.662 -11.760 -12.408 -5.752 -5.863 -6.184 -6.811 -4.487 -4.271 -4.635 -3.710 -4.434 -3.511 -3.872 -4.871 -6.615 -3.721 -4.438 -5.067 -3.432 -4.714 -3.078 -3.718 -5.736 -5.982 -5.446 -6.065 -7.504 -7.836 -8.849 -7.139 -9.165 -7.454 4.513 4.067 5.829 5.994 7.043 7.604 5.000 6.308 5.050 7.306 8.311 9.731 10.197 8.121 8.509 9.822 7.551 10.175 7.906 9.217 6.835 8.103 8.735 7.085 10.564 6.539 11.186 7.167 9.489 10.410 11.797 12.771 13.793 12.109 11.274 11.771 9.996 10.990 9.216 9.713 10.001 11.843 11.883 13.156 12.757 9.613 11.373 8.231 9.110 12.465 13.371 14.773 15.770 13.405 13.360 12.511 14.172 12.471 14.130 19.908 20.725 17.912 18.373 17.522 17.940 17.467 19.407 18.284 16.328 15.458 15.991 16.113 14.047 13.995 13.669 14.251 13.603 14.187 13.863 16.004 15.430 13.350 13.759 13.472 14.501 13.351 14.385 13.812 16.321 16.853 15.717 15.919 17.448 18.687 19.945 18.575 21.090 19.719 20.977 16.221 17.618 16.722 17.709 20.032 17.604 22.060 19.632 21.860 14.520 13.350 13.653 13.332 13.147 11.667 11.205 10.757 9.841 9.394 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 1.64 1.64 2.15 1.89 2.38 2.02 H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 -8.468 -8.781 -5.220 -5.504 -7.949 -7.903 -9.388 -6.356 -9.947 -6.916 -8.951 -4.298 -3.705 -3.050 -2.152 -2.654 -2.044 -1.581 -3.832 -4.462 -3.135 -2.436 -0.680 -1.936 -1.369 -3.519 -2.950 -1.642 -1.654 -4.017 -4.764 -4.597 -2.802 -3.554 -4.688 -4.358 -5.811 -4.313 -5.507 -0.518 0.788 1.098 2.125 1.830 1.617 2.664 2.457 2.971 -0.533 0.762 1.727 2.820 1.720 0.629 2.566 3.652 1.407 3.023 2.462 13.280 13.242 11.641 12.975 12.552 14.312 11.885 14.827 11.816 14.753 14.142 14.846 16.170 16.795 16.208 15.868 17.082 14.919 14.028 16.814 15.403 17.339 15.477 14.459 14.153 17.962 18.624 19.339 20.442 19.639 19.941 18.764 17.914 20.536 19.216 20.832 20.085 19.102 18.186 18.732 19.387 20.450 20.408 18.264 17.315 16.197 15.234 15.954 17.856 19.828 17.714 18.690 17.867 16.884 15.656 16.628 15.006 14.328 16.852 8.936 7.593 14.392 12.468 13.638 13.575 11.902 11.109 9.487 8.696 7.302 14.276 14.617 13.368 12.796 15.696 16.111 15.146 14.527 15.019 16.543 16.949 14.938 14.235 15.877 12.969 11.771 12.118 12.632 11.380 12.643 13.572 10.974 10.991 10.649 13.102 12.425 14.559 13.616 11.831 12.131 11.067 10.417 12.089 13.272 13.222 14.396 15.596 11.411 13.109 11.165 12.145 14.195 13.217 12.292 13.284 14.513 14.241 15.708 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 5.34 6.19 6.53 6.82 6.72 7.77 C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3.988 2.823 0.215 0.446 -0.526 -0.170 0.198 0.307 -1.208 -0.594 1.461 0.928 0.660 -1.347 -1.324 -1.943 -1.752 -2.749 -3.779 -4.669 -3.446 -2.485 -3.208 -2.132 -1.261 -1.632 -0.015 -2.018 -2.257 -3.776 -4.302 -2.149 -1.638 -3.712 -3.914 -2.077 -2.585 -0.961 0.273 0.651 -3.659 -4.625 -6.049 -7.009 -4.116 -4.200 -3.519 -2.116 -1.166 -0.739 -0.638 -2.932 -4.604 -4.722 -3.089 -3.708 -5.236 -4.010 -3.526 16.142 15.367 21.401 22.468 23.638 24.786 21.804 22.782 21.195 21.415 22.814 21.027 22.353 20.561 20.610 21.986 23.356 24.444 24.010 23.230 24.642 25.274 25.465 25.809 24.903 23.664 25.241 22.432 25.348 23.683 25.287 26.230 24.627 24.554 26.278 26.717 23.399 22.978 26.189 24.552 24.509 24.129 24.579 23.867 24.827 26.343 27.032 27.269 26.449 26.444 25.639 25.131 23.069 24.526 24.544 26.631 26.633 27.969 26.388 15.478 16.441 10.888 9.871 10.079 9.891 8.511 7.486 8.475 11.423 9.928 8.349 6.703 9.338 7.575 8.488 10.457 10.670 11.718 11.437 9.318 8.307 6.971 5.993 5.620 5.437 5.429 10.595 10.971 8.944 9.448 8.677 8.157 6.682 7.041 5.629 5.580 5.156 5.568 5.144 12.922 13.995 13.630 13.858 15.263 15.094 16.279 15.833 16.191 17.424 15.314 13.119 14.140 16.105 15.440 14.176 15.053 16.500 17.144 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.82 8.74 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.61 9.61 8.49 9.54 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 5.68 6.01 6.31 6.24 6.80 6.65 H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG OD1 OD2 H HA 1HB 2HB ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP ASP A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 -1.907 -1.140 -0.010 -0.963 0.092 -6.187 -7.543 -7.417 -7.048 -8.124 -9.325 -10.441 -9.320 -11.552 -10.431 -11.546 -12.640 -5.397 -8.165 -7.374 -8.427 -10.446 -8.460 -12.412 -10.426 -12.939 -7.724 -7.626 -8.800 -8.654 -7.655 -8.343 -8.179 -6.691 -8.208 -6.649 -9.391 -7.884 -9.124 -7.433 -9.953 -11.126 -12.358 -13.460 -10.044 -10.896 -11.337 -12.181 -13.339 -14.170 -13.844 -14.188 -13.398 -13.733 -12.476 -11.282 -12.987 -14.458 -15.085 28.043 27.068 25.815 25.645 25.013 25.752 26.253 27.311 28.436 26.878 26.083 25.952 25.474 25.213 24.735 24.604 23.874 26.304 25.437 26.880 27.891 26.422 25.575 25.112 24.265 24.242 26.927 27.885 28.877 30.006 26.993 25.731 25.598 28.415 27.476 26.772 25.776 24.885 25.345 24.853 28.473 29.399 28.707 28.865 27.567 30.282 29.684 27.950 27.243 26.462 26.419 28.358 29.071 30.206 28.473 27.847 26.580 29.071 27.930 15.270 18.095 17.698 14.369 15.588 13.062 12.676 11.564 11.836 13.950 14.411 13.575 15.671 13.999 16.096 15.260 15.678 12.887 12.350 14.727 13.744 12.602 16.315 13.355 17.068 16.513 10.340 9.214 9.228 9.659 7.974 8.398 9.892 9.257 7.181 7.650 8.142 7.909 10.352 10.125 8.753 8.730 9.325 8.837 8.406 9.308 7.711 10.381 11.029 9.998 8.830 11.651 12.755 13.052 13.288 10.757 11.803 10.885 12.075 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 6.62 6.33 4.95 4.87 5.80 5.93 H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C O O H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 -15.246 -16.138 -15.327 -15.056 -16.928 -17.868 -17.758 -15.476 -16.825 -16.243 -18.608 -17.298 -18.360 -17.164 -18.063 -18.633 -14.942 -14.160 -12.685 -12.024 -14.336 -15.787 -15.956 -17.406 -17.609 -15.165 -14.553 -14.090 -13.680 -16.033 -16.445 -15.709 -15.298 -17.551 -18.084 -18.600 -16.985 -17.384 -12.172 -10.745 -9.810 -8.763 -10.600 -11.352 -11.149 -12.020 -12.056 -12.251 -11.897 -12.728 -10.532 -11.015 -9.556 -10.978 -12.406 -10.113 -11.454 -12.567 -12.373 25.853 25.065 24.135 23.000 26.121 25.429 26.965 25.917 24.474 26.759 24.861 24.764 26.172 27.794 26.356 27.342 24.593 23.718 23.721 24.742 24.344 24.180 24.808 24.645 25.710 25.506 22.713 25.396 23.852 23.130 24.673 25.858 24.316 23.667 24.791 25.706 25.533 26.637 22.585 22.503 22.615 23.232 21.140 21.162 19.832 18.849 17.608 17.337 16.638 21.782 23.283 20.372 20.935 21.970 21.310 19.528 19.921 19.133 18.080 10.438 9.520 8.585 8.933 8.733 7.743 9.705 11.389 10.106 8.196 8.286 7.113 7.133 10.060 10.542 9.196 7.411 6.484 6.893 6.857 5.098 4.636 3.250 2.787 1.765 7.141 6.490 5.145 4.396 4.589 5.334 3.299 2.549 2.348 3.613 1.451 0.951 2.180 7.287 7.710 6.505 6.574 8.393 9.727 10.459 9.753 10.155 11.417 9.296 7.305 8.415 7.756 8.573 10.338 9.542 10.399 11.490 8.990 12.075 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 3.46 3.45 4.14 4.07 4.57 4.94 N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 43 43 43 43 43 -12.277 -11.747 -11.923 -10.174 -9.309 -8.793 -8.737 -11.016 -9.886 -8.473 -8.435 -7.940 -9.090 -8.915 -7.478 -6.325 -7.001 -6.021 -8.507 -7.115 -8.300 -5.448 -6.602 -7.837 -6.248 -6.581 -5.280 -6.925 -5.643 -10.270 -11.451 -11.703 -12.066 -12.619 -12.915 -13.866 -10.379 -11.271 -12.353 -11.987 -13.447 -13.521 -14.419 -13.570 -14.489 -11.482 -11.671 -10.627 -10.753 -11.465 -12.651 -12.440 -11.342 -13.386 -11.176 -12.666 -10.555 -11.389 -13.556 16.386 16.846 15.688 22.003 22.043 20.632 20.187 21.502 22.392 22.704 19.921 18.523 17.651 16.813 18.080 18.977 16.626 18.713 20.304 18.500 18.168 18.763 20.012 15.968 16.472 16.413 17.931 18.406 19.616 17.863 17.068 17.348 16.468 17.534 19.017 16.705 18.556 16.016 17.392 19.554 19.420 19.124 16.524 15.761 17.243 18.568 18.924 18.208 18.164 20.440 21.159 22.681 23.110 23.394 19.249 18.674 20.705 20.741 20.910 11.726 8.330 9.605 5.411 4.197 3.926 2.795 5.393 3.351 4.366 4.965 4.786 4.282 3.418 6.180 6.635 6.137 8.111 5.865 4.094 6.875 6.042 6.507 6.320 6.896 5.165 8.192 8.616 8.567 4.806 4.351 2.863 2.106 5.235 4.993 4.916 5.489 4.504 6.273 4.863 5.842 4.105 5.826 4.482 4.218 2.444 1.005 0.129 -1.081 0.929 1.580 1.536 1.211 1.826 3.077 0.688 1.449 -0.105 1.044 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 2.92 0.91 0.81 1.40 1.50 2.26 H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB OG H GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER SER SER SER SER SER SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 -12.744 -9.589 -8.524 -9.112 -8.829 -7.516 -6.355 -5.361 -5.740 -4.095 -9.499 -8.045 -7.134 -8.008 -6.736 -5.858 -3.790 -3.450 -9.926 -10.530 -11.780 -12.247 -10.902 -9.414 -10.142 -9.808 -11.587 -11.378 -12.331 -13.552 -13.260 -13.994 -13.901 -15.240 -11.944 -14.363 -13.028 -14.217 -12.199 -11.860 -11.238 -11.524 -10.856 -9.864 -11.582 -11.627 -12.744 -10.387 -9.146 -12.217 -12.185 -10.857 -10.389 -9.743 -9.976 -10.202 -8.255 -8.041 -10.172 20.841 17.670 16.981 15.805 15.641 16.483 15.763 15.276 14.631 15.566 17.734 17.680 17.323 15.797 14.917 16.443 16.091 15.261 14.991 13.831 14.269 13.566 12.817 12.274 15.143 13.399 13.275 11.962 15.417 15.889 16.059 15.574 17.238 17.036 15.967 15.195 17.636 17.924 16.750 16.961 15.700 15.348 18.115 17.883 19.429 17.134 17.245 18.178 17.394 19.304 19.705 20.205 15.022 13.786 12.600 12.769 14.121 15.016 15.328 2.607 0.727 -0.072 -0.862 -2.035 0.971 0.280 1.336 2.294 1.205 1.700 -0.739 1.532 1.644 -0.274 -0.394 0.435 1.876 -0.238 -0.965 -1.746 -2.622 0.120 1.007 0.706 -1.638 0.817 -0.339 -1.432 -2.159 -3.656 -4.496 -1.521 -0.309 -0.720 -2.016 -1.026 -2.292 -3.992 -5.435 -6.047 -7.177 -5.443 -4.452 -5.148 -3.295 -5.986 -6.412 -4.859 -4.284 -6.001 -4.953 -5.316 -5.861 -4.922 -3.741 -5.948 -7.032 -4.410 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.42 0.82 0.88 0.72 0.77 1.02 1.35 1.58 1.78 2.25 0.88 1.00 1.32 1.43 1.83 1.79 2.73 2.50 0.61 0.57 0.57 0.88 0.65 0.80 0.63 0.63 0.68 0.69 0.61 0.71 0.74 0.85 0.81 1.17 0.83 0.77 1.04 1.06 0.72 0.83 0.77 0.89 0.92 1.23 1.59 0.68 0.96 1.32 1.72 2.02 2.14 2.06 0.65 0.67 0.57 0.52 0.77 1.19 0.61 H N C C O C C C O N H H H H H H H H N C C O C S H H H H N C C O C S H H H H N C C O C O C H H H H H H H N C C O C O H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 -10.127 -7.935 -7.690 -7.462 -9.930 -10.161 -8.871 -7.842 -10.555 -11.791 -10.884 -12.027 -9.751 -10.962 -9.734 -12.654 -11.630 -10.121 -10.923 -11.841 -12.438 -12.720 -11.090 -8.922 -7.700 -7.513 -8.470 -7.959 -8.090 -9.764 -6.831 -8.878 -7.140 -6.285 -6.022 -6.142 -5.998 -4.591 -3.688 -5.532 -6.699 -4.370 -4.488 -2.917 -6.396 -6.524 -5.223 -5.240 -6.803 -6.954 -8.175 -7.134 -6.500 -7.349 -7.714 -5.982 -6.067 -8.658 -8.870 13.566 14.590 13.211 15.718 11.399 10.195 9.826 9.599 9.077 9.496 7.808 8.494 11.290 10.376 8.879 9.519 10.478 7.639 6.964 7.925 9.008 7.734 8.032 9.765 9.413 7.891 7.140 9.969 11.775 9.954 9.888 9.559 9.700 7.434 5.961 5.362 6.042 5.821 6.331 8.062 5.463 4.783 6.372 6.672 4.079 3.387 3.517 3.699 1.918 1.104 1.596 -0.375 3.566 3.799 1.850 1.521 1.225 0.758 2.070 -6.844 -5.033 -6.101 -6.728 -5.444 -4.587 -3.846 -4.454 -5.560 -6.364 -4.771 -7.496 -6.401 -3.888 -6.234 -5.714 -6.784 -4.025 -5.444 -4.285 -8.352 -7.165 -7.769 -2.538 -1.751 -1.725 -1.746 -0.348 -0.438 -2.073 -2.179 0.040 0.303 -1.704 -1.705 -0.298 0.699 -2.221 -1.249 -1.705 -2.380 -2.399 -3.147 -1.709 -0.228 1.090 1.891 3.094 0.752 2.042 2.823 1.690 -1.053 1.645 0.176 0.174 2.649 3.304 2.145 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.76 0.96 0.96 1.65 0.67 0.66 0.64 0.74 0.80 0.94 1.19 0.99 0.81 0.64 0.85 1.21 1.01 1.64 1.67 1.51 1.23 1.49 1.55 0.63 0.71 0.76 0.85 0.74 0.90 0.63 0.79 0.91 0.97 0.79 0.89 0.76 0.66 1.04 1.01 0.80 1.01 1.16 1.12 1.37 0.80 0.76 0.65 0.59 0.92 0.97 1.16 1.25 0.90 0.78 1.04 0.93 0.88 1.51 1.70 H H H H N C C O C C C C H H H H H H H H H H H N C C O C S H H H H N C C O C O H H H H H N C C O C C C C H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 52 52 52 52 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 -7.861 -8.073 -7.133 -6.323 -4.095 -2.780 -2.706 -2.223 -1.724 -0.339 0.367 0.243 1.653 1.528 2.233 3.501 -4.115 -2.648 -1.881 -1.817 -0.080 -0.300 2.197 1.976 3.420 -3.201 -3.182 -4.141 -3.840 -3.659 -2.587 -3.141 -4.340 -2.312 -3.600 -2.183 -4.575 -3.837 -1.723 -2.301 -1.346 -2.656 -5.288 -6.258 -5.620 -5.744 -7.467 -8.111 -9.291 -8.615 -5.503 -6.555 -7.145 -8.191 -7.381 -9.575 -10.128 -9.005 -7.862 2.308 -0.510 -0.964 -0.694 3.408 3.505 4.815 4.847 3.466 3.413 4.596 2.175 4.540 2.120 3.303 3.249 3.250 2.667 2.594 4.350 5.551 1.262 5.452 1.165 2.968 5.888 7.189 7.117 7.602 8.235 8.435 9.316 9.423 9.959 5.831 7.422 7.896 9.171 8.913 7.476 9.874 10.526 6.499 6.381 5.577 5.909 5.631 6.447 5.665 7.785 6.107 7.356 4.675 5.472 6.625 6.093 5.715 4.633 8.544 3.571 1.174 2.595 1.052 1.230 1.945 2.733 3.851 0.843 1.446 1.698 1.749 2.250 2.303 2.553 3.097 0.263 2.599 0.225 0.243 1.466 1.556 2.444 2.537 4.011 2.170 2.902 4.095 5.170 1.891 0.818 -0.305 -0.477 -1.081 1.276 3.233 1.428 2.398 1.258 0.412 -0.942 -1.802 3.918 5.051 6.185 7.348 4.481 3.355 2.773 3.905 3.045 5.399 4.092 5.265 2.578 1.823 3.455 2.631 3.750 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.54 1.49 1.79 1.69 0.69 0.69 0.61 0.60 0.85 0.95 1.02 1.06 1.19 1.19 1.25 1.43 0.78 0.73 0.93 0.87 1.00 1.08 1.30 1.29 1.79 0.62 0.64 0.52 0.57 0.77 0.95 1.21 1.48 1.58 0.67 0.74 0.72 0.83 1.14 0.99 1.83 1.81 0.47 0.50 0.49 0.58 0.60 0.68 0.86 0.80 0.49 0.58 0.61 0.71 0.64 1.28 1.30 1.48 1.46 H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C O N H H H H H H H H N C C O C C C C H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 2HD2 3HD2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB SG H LEU LEU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR CYS CYS CYS CYS CYS CYS CYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 55 55 56 56 56 56 56 56 56 56 56 56 56 56 56 56 56 57 57 57 57 57 57 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 -8.815 -9.522 -4.920 -4.241 -3.236 -3.103 -3.530 -4.564 -3.873 -2.709 -4.520 -4.831 -4.970 -3.009 -2.822 -5.085 -5.275 -2.523 -1.516 -2.200 -1.706 -0.879 -0.005 0.405 0.307 -2.649 -0.765 -1.658 -0.272 -0.021 0.873 -3.326 -4.045 -4.575 -4.643 -5.203 -4.667 -5.080 -3.757 -4.583 -3.261 -3.674 -3.185 -3.697 -3.389 -5.765 -5.843 -5.781 -3.437 -4.902 -2.560 -3.040 -4.960 -5.499 -4.371 -4.616 -6.466 -7.822 -4.900 7.688 8.069 4.528 3.689 4.534 4.394 2.580 1.564 0.440 0.597 -0.565 4.300 3.257 3.010 2.081 1.139 2.063 5.404 6.258 7.157 7.343 7.124 6.266 5.183 6.716 5.491 5.647 7.589 7.889 7.592 6.183 7.721 8.620 7.834 8.343 9.217 10.150 10.003 11.160 10.863 12.020 11.872 12.719 7.558 9.409 8.421 9.763 9.225 11.275 10.749 12.798 13.582 6.603 5.779 5.024 4.289 4.797 4.423 6.221 4.962 3.392 5.839 6.873 7.661 8.862 6.093 5.592 4.806 4.465 4.564 4.890 7.540 5.249 6.738 6.439 4.950 6.988 7.694 8.724 9.820 6.604 5.691 6.059 4.507 6.018 8.163 6.018 7.064 4.214 3.916 8.376 9.331 10.530 11.634 8.536 7.471 6.140 7.812 5.153 6.825 5.495 4.518 7.482 9.664 8.068 9.206 5.876 8.837 4.127 7.089 4.914 10.320 11.443 12.160 13.099 10.781 11.921 9.420 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.22 1.24 0.47 0.57 0.60 0.71 0.64 1.05 1.42 2.07 1.92 0.46 0.66 0.97 0.90 1.58 1.64 0.60 0.75 0.82 0.93 0.83 1.27 1.69 1.93 0.55 0.82 0.97 0.98 2.30 2.32 0.81 0.94 0.94 1.06 0.98 1.09 1.72 1.52 1.87 1.65 1.46 1.68 0.74 1.05 0.87 1.12 2.40 2.18 2.61 2.31 1.88 0.86 0.93 0.96 1.24 0.92 1.04 0.78 H H N C C O C C C O O H H H H H H N C C O C C O N H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C S H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM TER ENDMDL MODEL ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 HA 1HB 2HB N CA C O CB CG OD1 ND2 OXT H HA 1HB 2HB 1HD2 2HD2 20 N CA C O CB CG CD1 CD2 CE1 CE2 CZ 1H 2H 3H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 CYS CYS CYS ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 59 59 59 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 -6.033 -6.865 -5.941 -3.139 -2.009 -1.818 -2.078 -0.769 -0.682 -1.423 0.206 -1.416 -2.959 -2.197 -0.832 0.115 0.809 0.271 6.404 5.238 3.886 5.197 4.483 5.019 6.192 4.776 3.782 2.818 3.972 4.246 5.798 3.421 5.781 4.685 4.744 3.344 12.141 9.879 10.534 11.734 12.408 13.829 14.039 11.559 10.395 10.340 9.459 14.683 10.978 12.430 11.168 12.172 9.504 8.710 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.02 0.98 0.97 1.04 1.11 1.36 1.95 1.58 1.94 2.08 2.56 1.82 1.26 1.16 1.88 1.67 2.83 2.93 H H H N C C O C C O N O H H H H H H -17.947 -17.368 -18.050 -19.263 -17.668 -16.888 -15.604 -17.444 -14.878 -16.718 -15.434 -18.976 -17.739 -17.529 -16.303 -17.385 -18.725 -15.175 -18.434 -13.888 -17.147 -14.874 -17.280 -17.866 -17.241 -16.166 -17.536 -18.162 -16.009 -16.318 -18.928 -17.941 -18.120 -17.616 -19.192 -15.733 -15.703 -15.512 -3.750 -2.443 -1.303 -1.229 -2.350 -1.209 -1.437 0.074 -0.382 1.129 0.901 -3.737 -3.909 -4.515 -2.427 -3.275 -2.179 -2.427 0.250 -0.558 2.119 1.715 -0.424 0.696 2.027 2.068 0.383 -0.960 0.315 -0.507 0.719 1.159 -1.076 -1.763 -0.986 -0.652 1.084 0.472 -7.458 -7.883 -7.120 -7.058 -9.380 -9.986 -10.498 -10.039 -11.063 -10.603 -11.115 -7.604 -6.451 -8.024 -7.716 -9.861 -9.525 -10.458 -9.643 -11.458 -10.644 -11.551 -6.528 -5.759 -6.187 -6.756 -4.294 -3.900 -4.097 -6.577 -5.896 -3.671 -2.828 -4.371 -4.226 -3.702 -3.403 -5.044 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 4.65 4.11 3.83 3.99 4.01 3.74 4.02 3.61 4.07 3.71 3.89 4.72 4.89 5.04 4.19 4.30 4.09 4.43 3.72 4.49 3.91 4.17 3.54 3.29 2.82 2.82 3.58 4.16 3.64 3.57 3.40 3.48 4.47 4.46 4.36 3.90 3.83 3.72 N C C O C C C C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 N CA C O CB CG OD1 ND2 H HA 1HB 2HB 1HD2 2HD2 N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG CD1 CD2 H HA 1HB ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN ASN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 -17.912 -17.386 -18.056 -19.127 -17.776 -17.289 -16.398 -17.843 -18.772 -16.313 -17.325 -18.850 -18.563 -17.542 -17.439 -18.049 -16.951 -15.825 -18.852 -19.847 -20.711 -20.197 -22.011 -16.583 -18.701 -18.172 -19.395 -20.476 -19.305 -22.425 -22.572 -17.281 -16.279 -16.137 -17.037 -16.838 -16.863 -15.746 -17.862 -16.096 -17.376 -18.199 -15.325 -17.841 -16.211 -14.862 -18.872 -15.425 -15.015 -14.799 -15.020 -14.580 -13.346 -13.263 -12.043 -13.131 -14.317 -15.453 -12.753 3.108 4.451 5.504 5.991 4.637 5.999 6.592 6.524 3.037 4.486 3.854 4.585 6.047 7.396 5.847 6.859 7.650 7.205 6.063 5.120 4.432 3.808 4.524 5.431 7.521 5.490 6.750 5.685 4.367 5.031 4.089 8.818 9.666 9.229 8.645 11.085 11.519 12.037 11.515 12.321 12.023 9.138 9.617 11.104 11.756 12.172 11.169 12.742 9.525 9.153 10.365 10.382 8.689 7.205 6.965 6.367 10.002 8.349 9.272 -5.908 -6.277 -5.400 -5.710 -7.746 -8.248 -7.672 -9.307 -5.443 -6.166 -8.338 -7.840 -9.770 -9.637 -4.297 -3.384 -2.674 -2.554 -2.349 -3.040 -1.981 -1.073 -2.055 -4.065 -3.931 -1.742 -1.718 -3.711 -3.598 -2.784 -1.380 -2.205 -1.494 -0.032 0.541 -1.584 -3.024 -3.660 -3.967 -4.928 -5.168 -2.317 -1.995 -1.183 -1.018 -3.259 -3.801 -5.662 0.575 2.001 2.915 4.047 2.071 1.698 0.805 2.971 0.094 2.275 1.382 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.55 2.20 1.96 2.06 2.31 2.76 3.19 3.31 2.67 2.24 2.54 2.56 3.36 3.96 1.80 1.63 1.33 1.28 1.77 2.12 2.39 2.69 2.99 1.91 1.71 1.73 1.73 2.48 2.33 3.33 3.41 1.23 1.02 0.99 1.10 1.09 1.18 1.08 1.56 1.19 1.50 1.37 0.97 1.22 1.07 1.19 1.97 1.23 0.97 1.05 1.12 1.57 1.22 1.33 1.83 1.84 1.01 1.12 1.32 N C C O C C O N H H H H H H N C C O C C C O N H H H H H H H H N C C O C C N C C N H H H H H H H N C C O C C C C H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG ND1 CD2 CE1 NE2 H HA 1HB 2HB HD1 HD2 HE1 N CA C O CB CG LEU LEU LEU LEU LEU LEU LEU LEU CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY SER SER SER SER SER SER SER SER SER SER SER HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 -12.971 -14.159 -12.335 -11.648 -11.287 -12.086 -13.616 -13.599 -15.693 -15.947 -17.395 -18.081 -15.697 -16.850 -16.032 -15.255 -15.832 -14.682 -17.879 -19.303 -19.586 -18.696 -17.319 -19.453 -19.971 -20.811 -21.139 -20.502 -20.216 -22.664 -23.097 -21.512 -20.792 -22.979 -23.093 -23.052 -20.263 -19.625 -18.218 -17.702 -19.550 -19.376 -20.448 -18.262 -19.962 -18.634 -20.492 -20.226 -20.461 -18.710 -21.390 -17.251 -20.570 -17.600 -16.224 -16.234 -15.426 -15.876 -14.495 8.831 6.916 7.045 5.978 7.704 6.211 5.414 6.889 11.375 12.598 12.602 11.599 13.786 13.745 11.329 12.641 14.710 13.737 13.745 13.859 12.804 12.406 14.549 14.842 13.718 12.348 11.317 9.975 9.159 11.209 10.684 12.682 11.637 10.549 12.189 11.390 9.750 8.468 8.371 7.294 8.543 7.160 6.306 6.468 5.160 5.205 10.430 7.625 8.977 9.157 6.502 6.845 4.307 9.498 9.492 8.774 7.900 10.976 11.124 3.074 1.168 -0.232 0.993 1.023 3.193 2.827 3.793 2.425 3.252 3.766 3.728 2.303 0.898 1.512 4.076 2.844 1.934 4.192 4.649 5.730 6.459 4.152 5.074 3.814 5.839 6.878 6.506 7.362 6.877 5.630 5.241 7.849 7.668 7.037 4.980 5.238 4.809 5.412 5.637 3.282 2.717 2.511 2.311 2.002 1.860 4.570 5.112 2.898 2.993 2.700 2.340 1.739 5.675 6.266 7.620 7.873 6.455 7.119 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.30 1.41 2.34 2.20 2.21 2.32 2.22 2.22 1.04 1.19 1.16 1.02 1.38 1.25 1.21 1.30 1.90 2.13 1.38 1.50 1.35 1.29 1.53 1.71 1.53 1.36 1.26 1.03 0.94 1.43 2.26 1.46 1.31 1.59 1.72 2.51 0.97 0.82 0.71 0.62 0.92 1.35 2.09 2.08 2.63 2.61 1.07 0.81 1.29 1.05 2.58 2.66 3.39 0.85 0.96 0.88 0.84 1.26 1.47 H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C O H H H H H N C C O C C N C C N H H H H H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB H HA 1HB 2HB 3HB N CA C O CB LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ALA ALA ALA ALA ALA ALA ALA ALA ALA ALA LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 -13.667 -14.672 -18.043 -15.521 -15.870 -16.626 -13.979 -13.986 -13.806 -12.622 -13.762 -14.891 -15.487 -17.144 -17.208 -17.567 -16.919 -18.317 -18.584 -17.880 -17.782 -16.270 -19.223 -17.652 -19.033 -19.255 -18.501 -17.982 -16.848 -18.599 -19.026 -17.899 -17.563 -20.242 -20.791 -21.279 -21.385 -21.542 -19.095 -19.313 -21.010 -19.947 -21.615 -20.012 -17.337 -16.247 -15.006 -14.461 -15.896 -17.648 -16.613 -16.796 -15.208 -15.436 -14.539 -13.306 -13.486 -12.631 -13.071 12.174 11.572 10.351 9.028 11.463 11.439 10.175 13.162 12.055 12.045 12.041 10.714 12.278 9.140 8.483 7.006 6.127 9.234 8.565 10.682 9.847 8.585 9.223 8.447 7.596 9.181 11.129 11.239 10.701 6.739 5.328 4.528 3.437 5.431 4.031 3.356 4.036 2.166 7.473 4.872 6.021 5.907 4.115 3.432 5.063 4.350 4.127 3.042 5.265 5.933 3.411 5.516 4.756 6.168 5.149 4.998 3.944 3.101 6.378 6.374 8.575 5.481 5.589 5.494 7.080 7.094 6.671 5.310 6.616 8.920 9.193 8.637 8.487 9.827 9.651 10.188 10.582 11.936 10.812 8.254 10.345 9.991 12.469 11.776 12.516 11.574 9.892 11.131 8.900 8.668 8.002 8.422 7.737 7.433 8.725 9.735 8.679 8.486 9.596 8.216 6.814 6.740 6.989 6.952 6.216 7.091 7.136 5.040 6.634 5.842 4.498 4.381 5.412 7.761 8.601 9.697 9.890 9.223 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.07 2.00 0.97 0.99 1.33 1.32 1.31 2.58 2.57 2.21 2.39 2.42 2.39 0.95 0.99 0.79 0.75 1.19 1.33 1.43 1.03 1.10 1.14 1.89 1.55 1.62 1.91 1.71 1.73 0.74 0.69 0.52 0.55 0.81 1.18 1.56 2.23 2.03 0.80 0.81 1.32 1.21 1.68 1.88 0.47 0.50 0.53 0.60 0.64 0.50 0.57 1.07 1.28 1.31 0.60 0.75 0.69 0.76 0.93 C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O O H H H H H H N C C O C H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD1 CD2 H HA 1HB 2HB HG 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2 N CA C O CB LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU LEU VAL VAL VAL VAL VAL A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 -12.513 -12.515 -11.076 -14.982 -12.466 -14.007 -12.365 -13.124 -12.104 -11.915 -13.528 -11.088 -10.570 -10.553 -14.572 -14.776 -14.894 -14.357 -16.071 -15.765 -15.982 -15.259 -15.696 -14.973 -15.191 -14.909 -15.245 -13.958 -16.766 -16.506 -16.371 -15.090 -15.864 -14.584 -14.759 -15.596 -15.749 -14.432 -14.092 -16.799 -18.170 -19.186 -18.610 -16.026 -16.106 -16.534 -16.835 -18.110 -20.182 -18.981 -19.110 -18.383 -18.084 -19.674 -13.699 -12.411 -11.311 -10.745 -12.074 7.330 8.759 6.923 6.021 4.740 6.766 6.292 7.281 9.428 8.802 9.055 6.108 6.607 7.766 3.987 2.985 1.562 0.627 3.405 4.477 4.227 5.717 5.216 6.707 6.458 7.442 4.679 3.036 3.790 2.550 3.271 5.912 5.022 7.662 7.021 1.386 0.016 -0.495 -1.655 0.154 0.411 0.691 -0.820 2.148 -0.655 0.977 -0.754 1.268 0.495 0.052 1.724 -0.668 -1.692 -0.967 0.354 -0.088 -0.228 -1.290 0.998 8.163 8.709 7.824 7.692 7.977 9.599 10.035 7.274 7.968 9.606 8.939 7.115 8.725 7.396 10.422 11.516 10.956 11.520 12.214 13.235 14.596 12.825 15.544 13.773 15.133 16.066 10.255 12.217 11.482 12.710 14.913 11.777 16.594 13.455 16.917 9.863 9.286 8.692 8.833 8.191 8.816 7.708 9.617 9.431 10.034 7.556 7.608 9.472 8.075 6.862 7.405 10.662 9.257 9.498 8.017 7.398 8.459 8.639 6.372 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.08 1.31 1.28 0.63 0.87 0.90 1.05 0.97 1.63 1.60 1.86 1.56 1.64 1.80 0.65 0.75 0.75 0.87 0.86 1.08 1.70 1.83 2.32 2.37 2.43 3.19 0.65 0.86 1.25 1.09 2.18 2.40 3.06 3.09 3.60 0.72 0.88 0.93 1.11 0.92 1.02 1.29 1.38 0.65 1.02 0.85 1.06 1.13 1.81 1.62 1.74 1.93 1.78 1.72 0.85 1.03 1.05 1.22 1.07 C C C H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C C H H H H H H H H H H H N C C O C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB SG H HA 1HB 2HB N CA C O H 1HA 2HA N CA C O CB CG CD OE1 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS GLY GLY GLY GLY GLY GLY GLY GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU GLU ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 -10.694 -13.127 -13.999 -12.551 -12.079 -10.729 -9.963 -10.418 -13.464 -12.693 -13.964 -10.998 -9.920 -10.376 -9.616 -9.631 -8.555 -11.466 -9.036 -10.555 -9.143 -11.604 -12.107 -11.614 -11.757 -12.194 -13.188 -11.747 -11.032 -10.534 -11.554 -11.903 -9.241 -8.150 -6.844 -5.836 -6.870 -10.921 -10.325 -9.419 -8.917 -7.977 -8.474 -12.034 -13.032 -12.345 -12.992 -13.744 -14.628 -15.340 -16.164 -15.872 -16.359 -15.093 -11.741 -13.740 -13.008 -14.357 -15.359 0.744 0.982 1.281 -1.019 1.953 -0.152 0.622 1.584 -0.031 1.367 1.598 0.839 0.777 -0.010 -0.770 2.226 2.968 1.683 0.336 2.768 2.262 0.167 -0.566 0.108 -0.439 0.781 -0.570 -1.578 1.285 1.979 3.010 3.935 2.673 1.625 2.309 1.624 3.500 1.710 1.261 3.231 3.346 1.067 0.950 2.855 3.818 5.074 6.075 3.073 1.968 1.241 0.193 -1.068 -1.721 -1.675 2.103 4.083 2.637 3.767 2.402 5.752 5.260 7.911 6.892 6.859 5.151 6.538 5.132 5.098 4.349 5.546 9.147 10.186 11.417 11.988 10.558 9.307 8.971 9.771 10.602 11.521 11.830 13.024 14.315 15.393 11.356 13.012 12.991 14.223 15.445 15.935 15.225 15.014 14.763 14.329 14.273 14.054 13.356 16.213 14.107 15.793 15.672 13.985 17.144 17.689 18.246 18.492 18.820 18.242 19.385 18.723 18.889 19.909 18.036 17.691 16.927 19.481 19.376 17.576 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.30 1.09 0.75 1.18 0.98 1.80 1.64 1.62 1.59 1.44 1.44 0.93 0.99 1.04 1.27 0.93 1.05 0.84 1.11 0.92 0.95 1.09 1.26 1.30 1.50 1.19 1.39 1.39 1.60 1.74 1.67 1.99 2.08 2.54 3.22 3.49 3.90 1.96 1.95 2.33 2.26 2.78 2.73 1.74 1.98 2.07 2.34 2.24 2.68 3.12 3.76 4.38 5.04 4.68 1.95 2.16 2.25 2.54 2.95 C C H H H H H H H H H N C C O C S H H H H N C C O H H H N C C O C C C O O H H H H H H N C C O C C C N C N N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O CB CG CD1 CD2 CE1 CE2 CZ H HA 1HB 2HB HD1 HD2 HE1 HE2 HZ N CA C O ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE PHE TYR TYR TYR TYR A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 -14.015 -14.618 -15.978 -16.925 -16.955 -16.135 -14.720 -14.869 -11.051 -10.350 -9.378 -8.180 -10.548 -11.083 -9.799 -9.883 -8.988 -8.355 -9.034 -9.896 -9.884 -8.833 -10.923 -8.819 -10.908 -9.856 -10.850 -8.225 -10.905 -9.541 -8.032 -11.734 -8.007 -11.709 -9.846 -7.067 -6.407 -6.772 -7.377 -4.901 -4.568 -4.519 -4.308 -4.211 -3.999 -3.951 -6.541 -6.711 -4.616 -4.359 -4.720 -4.345 -4.174 -3.799 -3.714 -6.417 -6.732 -6.455 -7.221 1.265 0.790 1.924 0.450 -1.255 -2.687 -1.173 -2.641 5.027 6.219 6.823 6.632 4.208 6.963 5.920 7.574 8.222 9.484 10.294 8.592 7.486 7.405 6.548 6.386 5.528 5.447 7.729 7.533 8.738 9.505 8.129 6.611 6.324 4.804 4.661 9.666 10.882 12.071 13.030 10.601 9.374 8.119 9.488 6.978 8.346 7.091 9.015 11.050 10.436 11.449 8.031 10.455 6.011 8.433 6.211 11.988 13.076 14.471 15.392 17.698 20.052 19.926 18.161 20.562 20.036 17.255 18.163 18.471 19.040 18.022 18.110 18.286 19.317 19.919 17.075 16.067 16.664 17.267 14.894 13.867 12.946 13.828 11.986 12.869 11.948 17.040 15.741 15.253 14.443 12.976 14.538 11.276 12.838 11.208 16.492 17.039 16.153 16.591 16.968 17.785 17.165 19.156 17.915 19.906 19.286 15.997 18.056 15.939 17.359 16.107 19.634 17.436 20.964 19.864 14.893 13.911 14.484 14.274 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.77 3.16 3.41 4.02 5.11 5.67 4.55 5.27 2.11 2.42 2.30 2.34 2.12 2.65 2.67 2.29 2.27 2.05 2.01 2.47 2.21 2.54 2.15 2.65 2.24 2.41 2.39 2.42 2.80 2.70 2.99 2.41 3.16 2.52 2.69 2.09 2.06 1.84 1.94 2.36 2.71 3.27 3.31 4.14 4.18 4.50 2.25 2.17 2.76 2.61 3.47 3.52 4.83 4.90 5.35 1.73 1.67 1.87 2.01 H H H H H H H H N C C O H H H N C C O C C C C C C C H H H H H H H H H N C C O C C C C C C C H H H H H H H H H N C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR THR THR THR THR THR THR THR THR THR THR THR THR THR THR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 -8.224 -8.394 -7.696 -9.252 -7.855 -9.412 -8.713 -8.869 -5.944 -6.149 -8.689 -8.698 -7.033 -9.794 -7.317 -10.074 -9.809 -5.366 -5.049 -4.587 -3.549 -3.916 -3.518 -2.712 -4.764 -5.910 -4.269 -4.307 -2.982 -2.409 -1.893 -5.385 -5.042 -4.221 -3.832 -6.407 -7.339 -6.658 -4.527 -6.354 -6.744 -7.562 -8.252 -6.484 -7.247 -3.966 -3.181 -4.004 -3.470 -2.882 -1.995 -1.294 -0.083 0.336 -4.298 -2.262 -2.374 -3.808 -2.605 12.910 12.241 12.719 11.143 12.100 10.524 11.002 10.390 11.188 12.933 12.301 13.880 13.566 10.775 12.470 9.677 10.341 14.636 15.979 16.913 16.690 15.743 16.988 15.087 13.880 16.378 15.094 17.444 14.792 14.215 15.791 17.922 18.851 20.034 20.086 19.326 19.166 18.300 18.338 20.364 18.716 20.136 18.690 18.866 17.423 20.987 22.185 23.052 23.713 22.931 24.140 24.581 23.679 23.969 20.913 21.880 22.269 23.266 24.950 13.586 12.234 11.115 12.101 9.871 10.856 9.741 8.514 14.583 13.017 14.346 13.565 11.215 12.959 9.011 10.755 8.325 15.191 15.760 14.624 14.034 16.771 17.331 16.083 15.345 16.261 17.558 17.634 15.079 16.644 16.043 14.326 13.231 13.745 14.896 12.745 13.915 14.951 12.437 12.446 11.922 14.337 13.592 15.857 15.160 12.888 13.294 14.251 15.120 11.993 12.289 11.004 10.755 9.355 11.972 13.760 11.307 11.550 12.664 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.64 1.64 2.15 1.89 2.38 2.02 2.05 2.39 1.83 1.76 1.62 1.88 2.70 2.41 3.08 2.51 2.71 2.11 2.44 2.63 2.92 2.86 3.33 3.59 2.22 2.55 2.92 3.62 3.98 3.81 4.05 2.83 3.27 3.39 3.34 3.69 3.60 3.06 3.48 4.00 3.97 3.75 4.00 3.13 3.10 3.87 4.17 3.92 4.24 4.89 5.31 6.11 6.67 7.38 4.19 4.34 5.23 5.11 5.37 C C C C C C C O H H H H H H H H H N C C O C O C H H H H H H H N C C O C C C H H H H H H H N C C O C C C C N H H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD NE CZ NH1 NH2 H HA LYS LYS LYS LYS LYS LYS LYS LYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 -1.256 -1.981 -0.964 0.712 -0.362 1.270 0.385 -0.355 -5.308 -6.195 -5.781 -5.371 -6.020 -6.296 -6.984 -5.708 -7.223 -5.007 -5.634 -6.961 -7.985 -6.686 -5.891 -5.514 -6.345 -6.750 -4.029 -3.176 -1.696 -0.970 0.156 1.021 0.417 -6.226 -5.660 -3.870 -3.735 -3.373 -3.414 -1.513 -1.393 -1.336 0.822 1.882 -0.244 1.278 -6.607 -7.418 -6.557 -7.078 -8.029 -6.936 -7.550 -6.399 -6.504 -7.014 -6.098 -6.277 -8.203 23.873 24.503 25.603 23.921 22.641 23.550 24.999 23.560 23.050 23.867 25.344 25.905 23.276 21.882 23.958 22.506 23.766 23.432 21.433 23.442 23.926 24.986 25.976 27.415 28.095 27.468 27.425 26.953 27.048 26.381 26.878 27.382 26.870 25.506 27.909 26.765 28.428 27.576 25.928 26.534 28.081 25.567 27.387 27.763 26.483 27.250 29.371 30.105 30.589 31.033 31.293 32.298 33.477 34.372 35.660 36.122 36.486 29.844 29.474 13.028 10.174 11.105 11.446 10.849 9.179 9.213 8.694 14.093 14.986 14.955 15.954 16.392 16.351 17.365 13.385 14.676 16.725 16.881 18.314 16.962 17.507 13.811 13.698 12.599 11.638 13.320 14.502 14.127 15.243 15.682 14.843 16.961 13.028 14.638 12.480 13.047 15.363 14.736 13.194 14.054 15.648 13.863 15.181 17.604 17.298 12.745 11.728 10.543 9.537 12.490 12.866 13.623 13.926 13.741 12.631 14.665 13.530 11.372 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.34 6.19 6.53 6.82 6.72 7.77 7.50 7.63 3.73 3.92 4.29 4.57 3.99 4.20 4.44 3.75 4.21 4.11 4.31 4.62 4.69 4.81 4.63 5.24 5.26 5.68 5.68 6.06 6.74 7.24 8.20 8.74 8.82 4.68 5.64 5.49 6.18 6.24 5.90 6.91 7.00 7.03 8.49 9.54 8.61 9.61 5.15 5.44 5.23 5.46 5.71 6.10 6.55 6.95 7.33 7.51 7.82 5.12 5.82 H H H H H H H H N C C O C O C H H H H H H H N C C O C C C N C N N H H H H H H H H H H H H H N C C O C C C N C N N H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 1HB 2HB 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O CB CG CD1 CD2 CE1 CE2 CZ OH H HA 1HB 2HB HD1 HD2 HE1 HE2 HH N CA C O CB CG CD HA 1HB 2HB 1HG 2HG 1HD 2HD N CA C O H 1HA 2HA N CA C O CB CG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR TYR PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO GLY GLY GLY GLY GLY GLY GLY ASP ASP ASP ASP ASP ASP A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 36 36 36 36 36 36 -8.763 -8.507 -6.201 -6.462 -8.274 -8.008 -5.560 -7.324 -7.094 -5.706 -6.178 -5.254 -4.371 -4.335 -4.531 -2.979 -2.660 -2.352 -2.671 -2.055 -2.374 -2.066 -1.773 -4.855 -4.713 -2.957 -2.244 -2.343 -2.909 -1.818 -2.383 -1.129 -4.080 -4.021 -5.416 -5.561 -3.475 -3.828 -3.829 -3.344 -3.945 -2.404 -4.809 -3.096 -4.617 -2.872 -6.440 -7.828 -8.746 -8.699 -6.295 -8.182 -7.831 -9.584 -10.518 -11.688 -12.010 -11.010 -11.722 31.779 30.933 31.814 32.654 33.985 33.140 33.994 35.489 37.109 36.132 37.473 30.519 30.988 29.973 30.354 31.142 32.608 33.398 33.177 34.756 34.536 35.325 36.665 30.169 31.943 30.647 30.696 32.960 32.568 35.365 34.975 36.744 28.715 27.693 27.436 27.056 26.454 26.639 28.120 28.004 25.563 26.399 26.226 26.160 28.365 28.441 27.648 27.425 27.088 26.000 27.959 28.321 26.605 28.014 27.755 26.884 26.863 29.140 29.840 11.864 13.388 13.493 11.967 13.000 14.539 14.262 11.922 12.490 15.515 14.525 10.659 9.547 8.390 7.252 10.171 10.354 9.240 11.634 9.405 11.798 10.684 10.845 11.482 9.183 11.131 9.520 8.253 12.493 8.544 12.785 11.552 8.691 7.614 7.039 5.893 8.315 9.753 10.017 6.835 7.920 8.202 9.946 10.379 10.710 10.397 7.825 7.328 8.501 9.044 8.743 6.838 6.625 8.890 10.027 9.555 8.384 10.467 9.303 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 5.68 6.01 6.31 6.24 6.80 6.65 7.14 7.37 7.97 7.91 8.27 5.08 5.04 5.16 5.30 5.17 5.45 5.86 5.78 6.49 6.42 6.74 7.61 5.20 5.19 5.26 5.36 5.97 5.84 7.04 6.92 7.75 5.49 5.92 5.57 5.81 6.70 6.61 5.90 6.25 6.98 7.26 6.64 7.28 5.75 6.16 5.33 5.19 4.76 4.88 5.46 5.49 5.46 4.69 4.67 4.10 4.44 5.56 6.13 H H H H H H H H H H H N C C O C C C C C C C O H H H H H H H H H N C C O C C C H H H H H H H N C C O H H H N C C O C C ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 OD1 OD2 H HA 1HB 2HB N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD CE NZ H HA 1HB 2HB 1HG 2HG 1HD 2HD 1HE 2HE 1HZ 2HZ 3HZ N CA C O CB CG CD NE CZ NH1 NH2 H HA 1HB 2HB ASP ASP ASP ASP ASP ASP VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS LYS ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 -12.925 -11.049 -9.600 -9.996 -11.695 -10.165 -12.316 -13.482 -13.282 -14.224 -14.716 -14.649 -15.991 -12.017 -13.614 -14.750 -14.357 -13.925 -15.619 -15.728 -16.530 -16.619 -12.061 -11.785 -10.563 -9.464 -11.480 -11.252 -10.567 -10.655 -9.901 -11.322 -12.645 -12.314 -10.592 -10.627 -12.202 -11.053 -9.528 -10.198 -11.683 -8.887 -10.237 -10.051 -10.745 -9.595 -8.685 -7.475 -10.218 -10.948 -11.578 -12.377 -12.737 -13.863 -11.973 -11.635 -9.051 -10.917 -9.442 30.018 30.189 28.879 27.275 29.031 29.737 26.171 25.279 24.544 24.300 26.202 27.169 25.347 26.223 24.551 26.776 26.631 27.943 27.616 24.299 25.601 25.537 24.200 23.488 22.585 23.055 24.597 23.984 25.010 24.550 25.576 24.413 22.921 25.283 25.128 23.107 23.705 25.968 25.099 23.576 24.525 25.495 26.524 25.425 21.297 20.365 20.470 20.427 18.974 18.844 17.456 17.497 16.386 15.815 15.848 20.944 20.585 18.835 18.226 9.391 8.346 8.430 10.839 11.294 10.778 10.468 10.124 8.786 8.056 10.090 8.898 9.986 11.400 10.910 11.005 8.009 9.104 8.744 9.960 9.084 10.844 8.468 7.185 7.348 7.576 6.179 4.796 3.892 2.435 1.664 9.076 6.868 6.136 6.486 4.889 4.365 4.000 4.175 2.321 2.110 1.877 1.928 0.646 7.227 7.369 6.149 6.257 7.463 8.799 8.909 10.165 10.744 10.414 11.654 7.036 8.267 6.652 7.405 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 6.62 6.33 4.95 4.87 5.80 5.93 3.72 3.62 2.97 3.19 4.22 4.61 4.89 3.88 4.03 4.42 4.99 4.90 4.72 5.10 5.13 5.27 2.51 2.08 1.89 2.21 2.37 2.95 3.66 4.47 5.23 2.73 2.19 2.58 2.60 3.22 3.15 3.81 3.93 4.63 4.76 5.50 5.66 5.42 1.82 2.18 2.05 2.60 2.64 3.18 3.80 4.27 4.66 4.95 5.15 1.86 2.53 2.84 2.92 O O H H H H N C C O C C C H H H H H H H H H N C C O C C C C N H H H H H H H H H H H H H N C C O C C C N C N N H H H H ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 1HG 2HG 1HD 2HD HE 1HH1 2HH1 1HH2 2HH2 N CA C O H 1HA 2HA N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB CG1 CG2 H HA HB 1HG1 2HG1 3HG1 1HG2 2HG2 3HG2 N CA C O CB CG CD OE1 ARG ARG ARG ARG ARG ARG ARG ARG ARG GLY GLY GLY GLY GLY GLY GLY ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL GLU GLU GLU GLU GLU GLU GLU GLU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 -10.244 -11.722 -12.219 -10.813 -12.634 -14.448 -14.140 -11.110 -12.248 -9.268 -8.456 -8.201 -8.402 -10.246 -8.995 -7.513 -7.764 -7.495 -8.807 -8.864 -6.877 -5.565 -6.593 -5.105 -7.617 -6.798 -7.565 -4.811 -5.719 -7.519 -6.142 -5.918 -4.558 -4.466 -5.967 -9.856 -11.168 -11.715 -12.213 -12.110 -11.522 -12.302 -9.775 -11.048 -13.067 -11.027 -12.316 -10.810 -12.761 -12.940 -11.345 -11.624 -12.137 -11.390 -11.977 -11.911 -12.866 -12.663 -11.946 18.986 19.594 17.268 16.698 18.359 16.229 14.963 16.287 14.996 20.590 20.679 19.266 18.984 20.609 21.254 21.157 18.378 16.973 16.284 15.533 16.299 17.002 14.822 16.544 18.635 16.954 16.374 16.752 18.071 14.317 14.365 14.743 17.342 15.679 16.288 16.526 15.877 16.362 15.579 16.266 15.786 17.787 17.125 14.807 15.790 14.838 15.668 16.512 18.062 18.095 18.278 17.640 18.166 17.522 17.217 19.678 20.316 21.838 22.357 9.607 8.861 8.058 8.981 10.557 9.716 10.858 11.905 12.098 4.984 3.734 3.203 2.037 4.931 2.994 3.948 4.060 3.629 3.240 2.284 4.864 5.225 4.573 6.610 4.991 2.809 5.694 4.493 5.233 4.340 5.442 3.734 7.090 6.510 7.209 3.985 3.675 2.327 1.539 4.823 6.152 4.871 4.754 3.655 4.669 6.004 6.875 6.513 5.809 4.056 4.782 2.055 0.756 -0.416 -1.438 0.787 1.804 1.848 1.005 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 3.46 3.45 4.14 4.07 4.57 4.94 5.44 5.29 5.62 1.61 1.60 1.44 1.40 1.58 1.57 1.89 1.46 1.41 1.15 1.07 1.67 2.11 1.90 2.49 1.57 1.47 2.09 2.32 2.67 2.12 2.24 2.42 2.67 3.01 2.75 1.09 0.95 0.76 0.70 1.06 1.33 1.72 1.19 1.04 1.54 1.81 1.73 1.90 2.22 2.20 2.16 0.80 0.81 0.77 0.77 1.09 1.81 2.31 2.70 H H H H H H H H H N C C O H H H N C C O C C C C H H H H H H H H H H H N C C O C C C H H H H H H H H H N C C O C C C O ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 OE2 H HA 1HB 2HB 1HG 2HG N CA C O CB CG CD OE1 NE2 H HA 1HB 2HB 1HG 2HG 1HE2 2HE2 N CA C O CB SG H HA 1HB 2HB N CA C O CB SG H HA 1HB 2HB N CA C O CB OG1 CG2 H HA HB HG1 1HG2 2HG2 3HG2 N GLU GLU GLU GLU GLU GLU GLU GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN GLN CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS THR THR THR THR THR THR THR THR THR THR THR THR THR THR SER A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 47 47 48 -13.236 -11.218 -13.191 -10.889 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ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM ATOM 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG1 CG2 CD1 H HA HB 1HG1 2HG1 1HG2 2HG2 3HG2 1HD1 2HD1 3HD1 N CA C O CB SG H HA 1HB 2HB N CA C O CB OG H HA 1HB 2HB HG N CA C O CB CG CD1 CD2 H SER SER SER SER SER SER SER SER SER SER ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE ILE CYS CYS CYS CYS CYS CYS CYS CYS CYS CYS SER SER SER SER SER SER SER SER SER SER SER LEU LEU LEU LEU LEU LEU LEU LEU LEU A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 50 51 51 51 51 51 51 51 51 51 51 51 52 52 52 52 52 52 52 52 52 -11.520 -11.277 -10.993 -10.196 -10.457 -11.701 -12.168 -9.583 -9.678 -9.841 -11.389 -11.165 -9.690 -8.808 -11.571 -13.044 -11.381 -13.392 -11.622 -11.787 -10.957 -13.665 -13.218 -11.492 -12.122 -10.393 -12.769 -14.431 -13.225 -9.420 -8.005 -7.477 -8.240 -8.044 -7.952 -10.151 -7.396 -8.965 -7.203 -6.181 -5.597 -5.570 -5.653 -4.175 -3.394 -5.592 -6.152 -3.737 -4.203 -2.941 -5.448 -5.405 -4.236 -4.345 -5.197 -5.136 -6.522 -4.673 -5.383 13.612 12.402 12.553 14.177 15.305 14.946 13.356 14.481 13.415 16.000 11.208 10.003 9.917 9.958 8.803 8.939 7.508 7.888 11.106 10.050 8.773 8.794 9.925 6.660 7.456 7.497 8.031 7.990 6.901 9.795 9.703 8.287 7.349 10.046 11.848 9.762 10.422 9.682 9.588 8.134 6.786 5.904 6.376 7.067 7.539 8.912 6.298 6.162 7.812 6.787 4.616 3.655 3.990 3.896 2.278 1.197 1.019 -0.128 4.279 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