USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 397 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 SER OG : rot -158:sc= 1.57 USER MOD Set 1.2: A 43 THR OG1 : rot 64:sc= 0.944 USER MOD Set 1.3: A 52 LYS NZ :NH3+ -154:sc= -0.141 (180deg=-2.14!) USER MOD Set 2.1: A 24 ASN : amide:sc= 0 X(o=0.25,f=0.25) USER MOD Set 2.2: A 26 TYR OH : rot 92:sc= 0.255 USER MOD Single : A 1 SER N :NH3+ 163:sc= -0.0957 (180deg=-0.164) USER MOD Single : A 1 SER OG : rot 180:sc= 0.017 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.183 USER MOD Single : A 5 THR OG1 : rot -160:sc=-0.00215 USER MOD Single : A 9 ASN : amide:sc= -0.404 X(o=-0.4,f=-0.39) USER MOD Single : A 20 THR OG1 : rot -174:sc= -1.19 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 172:sc=-0.00486 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -139:sc= 1.27 (180deg=-0.652) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -150:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.0669 K(o=0.067,f=-5.2!) USER MOD Single : A 47 TYR OH : rot 40:sc= 1.89 USER MOD Single : A 59 GLN : amide:sc= -1.69 K(o=-1.7,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.717 2.726 8.851 1.00 0.00 N ATOM 2 CA SER A 1 12.088 3.920 8.220 1.00 0.00 C ATOM 3 C SER A 1 11.650 3.645 6.781 1.00 0.00 C ATOM 4 O SER A 1 11.367 4.582 6.031 1.00 0.00 O ATOM 5 CB SER A 1 13.103 5.066 8.241 1.00 0.00 C ATOM 6 OG SER A 1 13.606 5.289 9.550 1.00 0.00 O ATOM 0 H1 SER A 1 13.250 3.019 9.695 1.00 0.00 H new ATOM 0 H2 SER A 1 11.977 2.049 9.127 1.00 0.00 H new ATOM 0 H3 SER A 1 13.364 2.275 8.173 1.00 0.00 H new ATOM 0 HA SER A 1 11.193 4.181 8.785 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.928 4.836 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.633 5.977 7.870 1.00 0.00 H new ATOM 0 HG SER A 1 14.253 6.025 9.531 1.00 0.00 H new ATOM 12 N TRP A 2 11.597 2.359 6.412 1.00 0.00 N ATOM 13 CA TRP A 2 11.202 1.913 5.068 1.00 0.00 C ATOM 14 C TRP A 2 12.268 2.229 4.027 1.00 0.00 C ATOM 15 O TRP A 2 12.726 3.361 3.909 1.00 0.00 O ATOM 16 CB TRP A 2 9.887 2.550 4.608 1.00 0.00 C ATOM 17 CG TRP A 2 8.697 2.193 5.445 1.00 0.00 C ATOM 18 CD1 TRP A 2 8.224 0.942 5.713 1.00 0.00 C ATOM 19 CD2 TRP A 2 7.815 3.107 6.103 1.00 0.00 C ATOM 20 NE1 TRP A 2 7.110 1.023 6.514 1.00 0.00 N ATOM 21 CE2 TRP A 2 6.837 2.340 6.764 1.00 0.00 C ATOM 22 CE3 TRP A 2 7.762 4.502 6.199 1.00 0.00 C ATOM 23 CZ2 TRP A 2 5.816 2.927 7.508 1.00 0.00 C ATOM 24 CZ3 TRP A 2 6.749 5.078 6.936 1.00 0.00 C ATOM 25 CH2 TRP A 2 5.788 4.291 7.583 1.00 0.00 C ATOM 0 H TRP A 2 11.829 1.592 7.043 1.00 0.00 H new ATOM 0 HA TRP A 2 11.074 0.834 5.149 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.003 3.634 4.608 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.694 2.250 3.578 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.660 0.023 5.349 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.574 0.230 6.865 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.501 5.116 5.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.072 2.325 8.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.696 6.154 7.016 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.008 4.773 8.154 1.00 0.00 H new ATOM 36 N MET A 3 12.623 1.227 3.241 1.00 0.00 N ATOM 37 CA MET A 3 13.592 1.405 2.170 1.00 0.00 C ATOM 38 C MET A 3 12.855 1.501 0.845 1.00 0.00 C ATOM 39 O MET A 3 13.148 0.769 -0.103 1.00 0.00 O ATOM 40 CB MET A 3 14.601 0.255 2.148 1.00 0.00 C ATOM 41 CG MET A 3 14.035 -1.093 2.580 1.00 0.00 C ATOM 42 SD MET A 3 12.742 -1.719 1.488 1.00 0.00 S ATOM 43 CE MET A 3 12.405 -3.305 2.243 1.00 0.00 C ATOM 0 H MET A 3 12.255 0.279 3.324 1.00 0.00 H new ATOM 0 HA MET A 3 14.150 2.326 2.341 1.00 0.00 H new ATOM 0 HB2 MET A 3 15.002 0.160 1.139 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.437 0.509 2.800 1.00 0.00 H new ATOM 0 HG2 MET A 3 14.846 -1.821 2.624 1.00 0.00 H new ATOM 0 HG3 MET A 3 13.634 -1.002 3.589 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.624 -3.817 1.681 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.311 -3.910 2.238 1.00 0.00 H new ATOM 0 HE3 MET A 3 12.074 -3.156 3.271 1.00 0.00 H new ATOM 53 N SER A 4 11.867 2.395 0.818 1.00 0.00 N ATOM 54 CA SER A 4 11.017 2.606 -0.341 1.00 0.00 C ATOM 55 C SER A 4 10.095 1.403 -0.496 1.00 0.00 C ATOM 56 O SER A 4 9.968 0.591 0.426 1.00 0.00 O ATOM 57 CB SER A 4 11.846 2.843 -1.608 1.00 0.00 C ATOM 58 OG SER A 4 11.066 3.437 -2.638 1.00 0.00 O ATOM 0 H SER A 4 11.637 2.996 1.610 1.00 0.00 H new ATOM 0 HA SER A 4 10.418 3.504 -0.191 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.693 3.488 -1.374 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.254 1.895 -1.960 1.00 0.00 H new ATOM 0 HG SER A 4 11.624 3.577 -3.432 1.00 0.00 H new ATOM 64 N THR A 5 9.435 1.296 -1.629 1.00 0.00 N ATOM 65 CA THR A 5 8.518 0.197 -1.851 1.00 0.00 C ATOM 66 C THR A 5 9.009 -0.742 -2.942 1.00 0.00 C ATOM 67 O THR A 5 9.847 -0.379 -3.770 1.00 0.00 O ATOM 68 CB THR A 5 7.156 0.746 -2.252 1.00 0.00 C ATOM 69 OG1 THR A 5 7.267 1.566 -3.403 1.00 0.00 O ATOM 70 CG2 THR A 5 6.487 1.554 -1.172 1.00 0.00 C ATOM 0 H THR A 5 9.515 1.951 -2.407 1.00 0.00 H new ATOM 0 HA THR A 5 8.449 -0.367 -0.921 1.00 0.00 H new ATOM 0 HB THR A 5 6.541 -0.132 -2.448 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.484 2.152 -3.464 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.522 1.912 -1.530 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.338 0.930 -0.290 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.116 2.406 -0.912 1.00 0.00 H new ATOM 78 N VAL A 6 8.410 -1.920 -2.977 1.00 0.00 N ATOM 79 CA VAL A 6 8.694 -2.910 -4.002 1.00 0.00 C ATOM 80 C VAL A 6 7.513 -2.886 -4.936 1.00 0.00 C ATOM 81 O VAL A 6 6.697 -1.975 -4.844 1.00 0.00 O ATOM 82 CB VAL A 6 8.847 -4.339 -3.434 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.029 -5.056 -4.067 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.977 -4.313 -1.924 1.00 0.00 C ATOM 0 H VAL A 6 7.712 -2.217 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 6 9.639 -2.666 -4.488 1.00 0.00 H new ATOM 0 HB VAL A 6 7.944 -4.895 -3.685 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.113 -6.059 -3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.879 -5.124 -5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.944 -4.500 -3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.083 -5.331 -1.550 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.855 -3.730 -1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.086 -3.858 -1.490 1.00 0.00 H new ATOM 94 N GLY A 7 7.406 -3.886 -5.789 1.00 0.00 N ATOM 95 CA GLY A 7 6.270 -3.977 -6.699 1.00 0.00 C ATOM 96 C GLY A 7 5.854 -2.633 -7.269 1.00 0.00 C ATOM 97 O GLY A 7 6.681 -1.905 -7.823 1.00 0.00 O ATOM 0 H GLY A 7 8.083 -4.644 -5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.522 -4.650 -7.518 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.424 -4.419 -6.172 1.00 0.00 H new ATOM 101 N GLY A 8 4.578 -2.304 -7.059 1.00 0.00 N ATOM 102 CA GLY A 8 4.000 -1.032 -7.473 1.00 0.00 C ATOM 103 C GLY A 8 4.487 -0.475 -8.793 1.00 0.00 C ATOM 104 O GLY A 8 4.825 -1.208 -9.723 1.00 0.00 O ATOM 0 H GLY A 8 3.914 -2.921 -6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.918 -1.150 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.201 -0.295 -6.695 1.00 0.00 H new ATOM 108 N ASN A 9 4.505 0.850 -8.858 1.00 0.00 N ATOM 109 CA ASN A 9 4.933 1.574 -10.043 1.00 0.00 C ATOM 110 C ASN A 9 5.589 2.891 -9.663 1.00 0.00 C ATOM 111 O ASN A 9 6.415 3.408 -10.411 1.00 0.00 O ATOM 112 CB ASN A 9 3.758 1.850 -10.985 1.00 0.00 C ATOM 113 CG ASN A 9 2.431 1.998 -10.272 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.826 1.021 -9.843 1.00 0.00 O ATOM 115 ND2 ASN A 9 1.980 3.221 -10.137 1.00 0.00 N ATOM 0 H ASN A 9 4.222 1.453 -8.086 1.00 0.00 H new ATOM 0 HA ASN A 9 5.657 0.944 -10.560 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.961 2.760 -11.549 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.684 1.037 -11.708 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.094 3.388 -9.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.515 4.006 -10.509 1.00 0.00 H new ATOM 122 N SER A 10 5.200 3.433 -8.505 1.00 0.00 N ATOM 123 CA SER A 10 5.731 4.704 -8.014 1.00 0.00 C ATOM 124 C SER A 10 7.259 4.738 -8.102 1.00 0.00 C ATOM 125 O SER A 10 7.826 5.582 -8.799 1.00 0.00 O ATOM 126 CB SER A 10 5.264 4.933 -6.572 1.00 0.00 C ATOM 127 OG SER A 10 3.847 4.836 -6.479 1.00 0.00 O ATOM 0 H SER A 10 4.512 3.004 -7.886 1.00 0.00 H new ATOM 0 HA SER A 10 5.350 5.508 -8.645 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.727 4.198 -5.914 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.589 5.916 -6.231 1.00 0.00 H new ATOM 0 HG SER A 10 3.539 5.305 -5.676 1.00 0.00 H new ATOM 133 N GLY A 11 7.908 3.800 -7.419 1.00 0.00 N ATOM 134 CA GLY A 11 9.360 3.708 -7.441 1.00 0.00 C ATOM 135 C GLY A 11 10.050 4.905 -6.822 1.00 0.00 C ATOM 136 O GLY A 11 10.484 5.814 -7.530 1.00 0.00 O ATOM 0 H GLY A 11 7.449 3.094 -6.844 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.667 2.807 -6.910 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.694 3.600 -8.473 1.00 0.00 H new ATOM 140 N GLY A 12 10.171 4.904 -5.503 1.00 0.00 N ATOM 141 CA GLY A 12 10.829 6.002 -4.826 1.00 0.00 C ATOM 142 C GLY A 12 9.973 6.626 -3.753 1.00 0.00 C ATOM 143 O GLY A 12 10.489 7.210 -2.803 1.00 0.00 O ATOM 0 H GLY A 12 9.826 4.165 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.757 5.644 -4.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.099 6.764 -5.557 1.00 0.00 H new ATOM 147 N ALA A 13 8.664 6.500 -3.896 1.00 0.00 N ATOM 148 CA ALA A 13 7.747 7.062 -2.919 1.00 0.00 C ATOM 149 C ALA A 13 7.478 6.071 -1.802 1.00 0.00 C ATOM 150 O ALA A 13 7.358 4.872 -2.043 1.00 0.00 O ATOM 151 CB ALA A 13 6.444 7.468 -3.585 1.00 0.00 C ATOM 0 H ALA A 13 8.215 6.017 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 13 8.211 7.949 -2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.769 7.887 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.645 8.215 -4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.981 6.594 -4.043 1.00 0.00 H new ATOM 157 N PRO A 14 7.380 6.557 -0.560 1.00 0.00 N ATOM 158 CA PRO A 14 7.120 5.712 0.600 1.00 0.00 C ATOM 159 C PRO A 14 5.629 5.455 0.782 1.00 0.00 C ATOM 160 O PRO A 14 4.798 6.130 0.171 1.00 0.00 O ATOM 161 CB PRO A 14 7.675 6.533 1.762 1.00 0.00 C ATOM 162 CG PRO A 14 7.606 7.962 1.322 1.00 0.00 C ATOM 163 CD PRO A 14 7.508 7.976 -0.189 1.00 0.00 C ATOM 0 HA PRO A 14 7.574 4.725 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.090 6.374 2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.701 6.243 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.742 8.457 1.766 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.490 8.507 1.653 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.648 8.554 -0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.392 8.427 -0.641 1.00 0.00 H new ATOM 171 N CYS A 15 5.283 4.490 1.620 1.00 0.00 N ATOM 172 CA CYS A 15 3.881 4.179 1.856 1.00 0.00 C ATOM 173 C CYS A 15 3.251 5.257 2.740 1.00 0.00 C ATOM 174 O CYS A 15 3.701 5.478 3.864 1.00 0.00 O ATOM 175 CB CYS A 15 3.731 2.827 2.558 1.00 0.00 C ATOM 176 SG CYS A 15 4.956 1.565 2.069 1.00 0.00 S ATOM 0 H CYS A 15 5.944 3.915 2.142 1.00 0.00 H new ATOM 0 HA CYS A 15 3.379 4.140 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.802 2.983 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.732 2.439 2.358 1.00 0.00 H new ATOM 181 N VAL A 16 2.217 5.920 2.243 1.00 0.00 N ATOM 182 CA VAL A 16 1.548 6.958 3.015 1.00 0.00 C ATOM 183 C VAL A 16 0.396 6.367 3.819 1.00 0.00 C ATOM 184 O VAL A 16 -0.656 6.036 3.273 1.00 0.00 O ATOM 185 CB VAL A 16 1.012 8.088 2.108 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.334 9.172 2.935 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.133 8.682 1.262 1.00 0.00 C ATOM 0 H VAL A 16 1.825 5.760 1.315 1.00 0.00 H new ATOM 0 HA VAL A 16 2.288 7.383 3.693 1.00 0.00 H new ATOM 0 HB VAL A 16 0.269 7.656 1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.035 9.956 2.274 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.501 8.740 3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.052 9.597 3.637 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.732 9.476 0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.903 9.092 1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.566 7.904 0.634 1.00 0.00 H new ATOM 197 N PHE A 17 0.603 6.231 5.121 1.00 0.00 N ATOM 198 CA PHE A 17 -0.410 5.684 5.998 1.00 0.00 C ATOM 199 C PHE A 17 -1.130 6.799 6.736 1.00 0.00 C ATOM 200 O PHE A 17 -0.507 7.759 7.188 1.00 0.00 O ATOM 201 CB PHE A 17 0.215 4.732 7.013 1.00 0.00 C ATOM 202 CG PHE A 17 0.849 3.510 6.414 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.117 2.631 5.638 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.179 3.240 6.643 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.708 1.503 5.101 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.782 2.115 6.111 1.00 0.00 C ATOM 207 CZ PHE A 17 2.047 1.238 5.335 1.00 0.00 C ATOM 0 H PHE A 17 1.469 6.495 5.591 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.125 5.135 5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.969 5.274 7.584 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.554 4.418 7.719 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.928 2.828 5.449 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.762 3.918 7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.123 0.825 4.496 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.827 1.921 6.302 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.511 0.357 4.917 1.00 0.00 H new ATOM 217 N PRO A 18 -2.453 6.684 6.879 1.00 0.00 N ATOM 218 CA PRO A 18 -3.219 5.562 6.361 1.00 0.00 C ATOM 219 C PRO A 18 -3.671 5.773 4.924 1.00 0.00 C ATOM 220 O PRO A 18 -4.300 6.782 4.604 1.00 0.00 O ATOM 221 CB PRO A 18 -4.441 5.504 7.284 1.00 0.00 C ATOM 222 CG PRO A 18 -4.402 6.755 8.122 1.00 0.00 C ATOM 223 CD PRO A 18 -3.321 7.641 7.557 1.00 0.00 C ATOM 0 HA PRO A 18 -2.625 4.648 6.346 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.363 5.453 6.705 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.411 4.614 7.913 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.366 7.263 8.099 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.194 6.513 9.164 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.723 8.383 6.868 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.792 8.186 8.339 1.00 0.00 H new ATOM 231 N PHE A 19 -3.384 4.807 4.069 1.00 0.00 N ATOM 232 CA PHE A 19 -3.810 4.906 2.683 1.00 0.00 C ATOM 233 C PHE A 19 -5.154 4.235 2.531 1.00 0.00 C ATOM 234 O PHE A 19 -5.346 3.102 2.949 1.00 0.00 O ATOM 235 CB PHE A 19 -2.795 4.324 1.696 1.00 0.00 C ATOM 236 CG PHE A 19 -2.537 2.848 1.819 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.815 2.340 2.878 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.010 1.973 0.856 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.568 0.985 2.979 1.00 0.00 C ATOM 240 CE2 PHE A 19 -2.767 0.621 0.950 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.043 0.126 2.013 1.00 0.00 C ATOM 0 H PHE A 19 -2.867 3.959 4.303 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.888 5.965 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.142 4.530 0.683 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.849 4.851 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.438 3.009 3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.577 2.356 0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.003 0.599 3.815 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.143 -0.050 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.848 -0.934 2.088 1.00 0.00 H new ATOM 251 N THR A 20 -6.096 4.947 1.974 1.00 0.00 N ATOM 252 CA THR A 20 -7.435 4.418 1.832 1.00 0.00 C ATOM 253 C THR A 20 -7.635 3.689 0.511 1.00 0.00 C ATOM 254 O THR A 20 -7.475 4.260 -0.568 1.00 0.00 O ATOM 255 CB THR A 20 -8.445 5.558 1.981 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.144 6.341 3.130 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.875 5.088 2.112 1.00 0.00 C ATOM 0 H THR A 20 -5.967 5.891 1.611 1.00 0.00 H new ATOM 0 HA THR A 20 -7.592 3.679 2.618 1.00 0.00 H new ATOM 0 HB THR A 20 -8.359 6.140 1.063 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.850 7.007 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.534 5.951 2.214 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.154 4.521 1.224 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.970 4.453 2.993 1.00 0.00 H new ATOM 265 N PHE A 21 -8.005 2.427 0.628 1.00 0.00 N ATOM 266 CA PHE A 21 -8.277 1.582 -0.512 1.00 0.00 C ATOM 267 C PHE A 21 -9.647 0.963 -0.308 1.00 0.00 C ATOM 268 O PHE A 21 -9.983 0.593 0.814 1.00 0.00 O ATOM 269 CB PHE A 21 -7.213 0.504 -0.620 1.00 0.00 C ATOM 270 CG PHE A 21 -7.172 -0.229 -1.929 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.686 0.317 -3.095 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.588 -1.473 -1.991 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.607 -0.377 -4.289 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.515 -2.176 -3.173 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.021 -1.628 -4.329 1.00 0.00 C ATOM 0 H PHE A 21 -8.125 1.959 1.526 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.262 2.160 -1.436 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.238 0.960 -0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.371 -0.221 0.179 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.151 1.291 -3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.177 -1.908 -1.092 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.005 0.060 -5.193 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.061 -3.156 -3.192 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.961 -2.171 -5.261 1.00 0.00 H new ATOM 285 N LEU A 22 -10.401 0.815 -1.390 1.00 0.00 N ATOM 286 CA LEU A 22 -11.715 0.227 -1.386 1.00 0.00 C ATOM 287 C LEU A 22 -12.578 0.717 -0.218 1.00 0.00 C ATOM 288 O LEU A 22 -13.385 -0.036 0.337 1.00 0.00 O ATOM 289 CB LEU A 22 -11.512 -1.258 -1.360 1.00 0.00 C ATOM 290 CG LEU A 22 -10.801 -1.848 -2.580 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.664 -0.863 -3.726 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.486 -2.438 -2.155 1.00 0.00 C ATOM 0 H LEU A 22 -10.097 1.113 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.270 0.527 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.939 -1.513 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.485 -1.738 -1.261 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.424 -2.646 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.152 -1.343 -4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.654 -0.538 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.088 0.002 -3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.978 -2.859 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.864 -1.660 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.660 -3.224 -1.420 1.00 0.00 H new ATOM 304 N GLY A 23 -12.407 1.987 0.139 1.00 0.00 N ATOM 305 CA GLY A 23 -13.177 2.576 1.221 1.00 0.00 C ATOM 306 C GLY A 23 -12.562 2.398 2.602 1.00 0.00 C ATOM 307 O GLY A 23 -13.087 2.940 3.578 1.00 0.00 O ATOM 0 H GLY A 23 -11.744 2.622 -0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.298 3.641 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.174 2.136 1.222 1.00 0.00 H new ATOM 311 N ASN A 24 -11.478 1.633 2.717 1.00 0.00 N ATOM 312 CA ASN A 24 -10.858 1.404 4.010 1.00 0.00 C ATOM 313 C ASN A 24 -9.512 2.101 4.126 1.00 0.00 C ATOM 314 O ASN A 24 -8.674 2.005 3.234 1.00 0.00 O ATOM 315 CB ASN A 24 -10.673 -0.088 4.221 1.00 0.00 C ATOM 316 CG ASN A 24 -11.972 -0.846 4.107 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.888 -0.657 4.904 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.070 -1.695 3.095 1.00 0.00 N ATOM 0 H ASN A 24 -11.018 1.167 1.935 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.515 1.819 4.774 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.965 -0.472 3.487 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.238 -0.263 5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.931 -2.223 2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.284 -1.821 2.457 1.00 0.00 H new ATOM 325 N LYS A 25 -9.304 2.790 5.232 1.00 0.00 N ATOM 326 CA LYS A 25 -8.071 3.487 5.483 1.00 0.00 C ATOM 327 C LYS A 25 -7.057 2.512 6.063 1.00 0.00 C ATOM 328 O LYS A 25 -7.300 1.921 7.116 1.00 0.00 O ATOM 329 CB LYS A 25 -8.368 4.618 6.449 1.00 0.00 C ATOM 330 CG LYS A 25 -9.488 5.525 5.960 1.00 0.00 C ATOM 331 CD LYS A 25 -9.885 6.566 6.992 1.00 0.00 C ATOM 332 CE LYS A 25 -8.767 7.563 7.250 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.226 8.706 8.080 1.00 0.00 N ATOM 0 H LYS A 25 -9.992 2.878 5.980 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.651 3.900 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.640 4.201 7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.465 5.210 6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.172 6.027 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.358 4.919 5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.773 7.097 6.649 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.151 6.069 7.925 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.940 7.060 7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.385 7.935 6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.435 9.363 8.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.998 9.202 7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.567 8.354 8.997 1.00 0.00 H new ATOM 347 N TYR A 26 -5.949 2.301 5.369 1.00 0.00 N ATOM 348 CA TYR A 26 -4.960 1.346 5.822 1.00 0.00 C ATOM 349 C TYR A 26 -3.802 2.014 6.525 1.00 0.00 C ATOM 350 O TYR A 26 -2.998 2.721 5.921 1.00 0.00 O ATOM 351 CB TYR A 26 -4.455 0.514 4.658 1.00 0.00 C ATOM 352 CG TYR A 26 -5.556 -0.129 3.855 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.733 -0.557 4.454 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.404 -0.341 2.502 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.718 -1.174 3.717 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.381 -0.950 1.767 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.537 -1.369 2.375 1.00 0.00 C ATOM 358 OH TYR A 26 -8.522 -1.977 1.634 1.00 0.00 O ATOM 0 H TYR A 26 -5.717 2.776 4.497 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.450 0.694 6.545 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.859 1.147 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.792 -0.263 5.038 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.878 -0.404 5.513 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.496 -0.020 2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.629 -1.502 4.195 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.243 -1.102 0.707 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.123 -1.296 1.268 1.00 0.00 H new ATOM 368 N GLU A 27 -3.731 1.760 7.804 1.00 0.00 N ATOM 369 CA GLU A 27 -2.689 2.304 8.652 1.00 0.00 C ATOM 370 C GLU A 27 -1.430 1.456 8.564 1.00 0.00 C ATOM 371 O GLU A 27 -0.339 1.899 8.920 1.00 0.00 O ATOM 372 CB GLU A 27 -3.201 2.352 10.078 1.00 0.00 C ATOM 373 CG GLU A 27 -4.445 3.212 10.247 1.00 0.00 C ATOM 374 CD GLU A 27 -5.213 2.874 11.502 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.620 2.921 12.598 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.415 2.567 11.388 1.00 0.00 O ATOM 0 H GLU A 27 -4.397 1.165 8.297 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.434 3.310 8.320 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.422 1.338 10.411 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.413 2.735 10.726 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.156 4.263 10.273 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.094 3.081 9.381 1.00 0.00 H new ATOM 383 N SER A 28 -1.596 0.246 8.072 1.00 0.00 N ATOM 384 CA SER A 28 -0.507 -0.679 7.896 1.00 0.00 C ATOM 385 C SER A 28 -0.589 -1.251 6.490 1.00 0.00 C ATOM 386 O SER A 28 -1.422 -0.805 5.695 1.00 0.00 O ATOM 387 CB SER A 28 -0.607 -1.780 8.944 1.00 0.00 C ATOM 388 OG SER A 28 -1.948 -2.222 9.092 1.00 0.00 O ATOM 0 H SER A 28 -2.502 -0.122 7.781 1.00 0.00 H new ATOM 0 HA SER A 28 0.453 -0.179 8.022 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.026 -2.619 8.656 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.234 -1.412 9.900 1.00 0.00 H new ATOM 0 HG SER A 28 -1.986 -2.930 9.769 1.00 0.00 H new ATOM 394 N CYS A 29 0.245 -2.229 6.168 1.00 0.00 N ATOM 395 CA CYS A 29 0.206 -2.828 4.846 1.00 0.00 C ATOM 396 C CYS A 29 -1.121 -3.529 4.622 1.00 0.00 C ATOM 397 O CYS A 29 -1.889 -3.774 5.557 1.00 0.00 O ATOM 398 CB CYS A 29 1.342 -3.831 4.657 1.00 0.00 C ATOM 399 SG CYS A 29 3.015 -3.118 4.761 1.00 0.00 S ATOM 0 H CYS A 29 0.948 -2.619 6.796 1.00 0.00 H new ATOM 0 HA CYS A 29 0.324 -2.025 4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.248 -4.612 5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.226 -4.311 3.685 1.00 0.00 H new ATOM 404 N THR A 30 -1.376 -3.856 3.383 1.00 0.00 N ATOM 405 CA THR A 30 -2.595 -4.538 3.011 1.00 0.00 C ATOM 406 C THR A 30 -2.299 -5.504 1.884 1.00 0.00 C ATOM 407 O THR A 30 -1.221 -5.473 1.287 1.00 0.00 O ATOM 408 CB THR A 30 -3.668 -3.538 2.544 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.903 -4.197 2.337 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.296 -2.855 1.244 1.00 0.00 C ATOM 0 H THR A 30 -0.749 -3.660 2.603 1.00 0.00 H new ATOM 0 HA THR A 30 -2.972 -5.071 3.884 1.00 0.00 H new ATOM 0 HB THR A 30 -3.747 -2.790 3.333 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.604 -3.533 2.171 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.086 -2.160 0.959 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.362 -2.309 1.374 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.172 -3.604 0.462 1.00 0.00 H new ATOM 418 N SER A 31 -3.273 -6.313 1.566 1.00 0.00 N ATOM 419 CA SER A 31 -3.165 -7.247 0.477 1.00 0.00 C ATOM 420 C SER A 31 -4.392 -7.071 -0.405 1.00 0.00 C ATOM 421 O SER A 31 -4.747 -7.934 -1.207 1.00 0.00 O ATOM 422 CB SER A 31 -3.022 -8.673 1.016 1.00 0.00 C ATOM 423 OG SER A 31 -4.010 -8.958 2.002 1.00 0.00 O ATOM 0 H SER A 31 -4.167 -6.343 2.056 1.00 0.00 H new ATOM 0 HA SER A 31 -2.274 -7.059 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.110 -9.384 0.195 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.029 -8.803 1.446 1.00 0.00 H new ATOM 0 HG SER A 31 -3.894 -9.876 2.326 1.00 0.00 H new ATOM 429 N ALA A 32 -5.020 -5.904 -0.227 1.00 0.00 N ATOM 430 CA ALA A 32 -6.215 -5.515 -0.970 1.00 0.00 C ATOM 431 C ALA A 32 -5.932 -5.434 -2.454 1.00 0.00 C ATOM 432 O ALA A 32 -4.888 -4.935 -2.866 1.00 0.00 O ATOM 433 CB ALA A 32 -6.721 -4.160 -0.479 1.00 0.00 C ATOM 0 H ALA A 32 -4.708 -5.200 0.442 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.976 -6.276 -0.800 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.613 -3.880 -1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.965 -4.225 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.947 -3.407 -0.628 1.00 0.00 H new ATOM 439 N GLY A 33 -6.860 -5.928 -3.257 1.00 0.00 N ATOM 440 CA GLY A 33 -6.682 -5.899 -4.694 1.00 0.00 C ATOM 441 C GLY A 33 -5.686 -6.937 -5.161 1.00 0.00 C ATOM 442 O GLY A 33 -5.457 -7.093 -6.363 1.00 0.00 O ATOM 0 H GLY A 33 -7.734 -6.349 -2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.641 -6.071 -5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.343 -4.909 -4.998 1.00 0.00 H new ATOM 446 N ARG A 34 -5.086 -7.651 -4.210 1.00 0.00 N ATOM 447 CA ARG A 34 -4.116 -8.677 -4.531 1.00 0.00 C ATOM 448 C ARG A 34 -4.636 -10.052 -4.140 1.00 0.00 C ATOM 449 O ARG A 34 -5.127 -10.801 -4.985 1.00 0.00 O ATOM 450 CB ARG A 34 -2.788 -8.417 -3.814 1.00 0.00 C ATOM 451 CG ARG A 34 -2.084 -7.135 -4.216 1.00 0.00 C ATOM 452 CD ARG A 34 -0.574 -7.346 -4.239 1.00 0.00 C ATOM 453 NE ARG A 34 -0.197 -8.463 -5.099 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.176 -8.419 -6.428 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.459 -7.293 -7.074 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.144 -9.508 -7.110 1.00 0.00 N ATOM 0 H ARG A 34 -5.260 -7.532 -3.212 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.952 -8.648 -5.608 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.971 -8.392 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.119 -9.256 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.429 -6.816 -5.200 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.336 -6.339 -3.516 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.085 -6.437 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.217 -7.531 -3.226 1.00 0.00 H new ATOM 0 HE ARG A 34 0.069 -9.339 -4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.696 -6.450 -6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.440 -7.271 -8.094 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.372 -10.371 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.163 -9.484 -8.130 1.00 0.00 H new ATOM 470 N SER A 35 -4.502 -10.377 -2.853 1.00 0.00 N ATOM 471 CA SER A 35 -4.926 -11.668 -2.318 1.00 0.00 C ATOM 472 C SER A 35 -4.227 -12.804 -3.063 1.00 0.00 C ATOM 473 O SER A 35 -4.794 -13.882 -3.262 1.00 0.00 O ATOM 474 CB SER A 35 -6.447 -11.821 -2.406 1.00 0.00 C ATOM 475 OG SER A 35 -7.105 -10.710 -1.814 1.00 0.00 O ATOM 0 H SER A 35 -4.097 -9.753 -2.155 1.00 0.00 H new ATOM 0 HA SER A 35 -4.643 -11.715 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.747 -11.912 -3.450 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.753 -12.739 -1.905 1.00 0.00 H new ATOM 0 HG SER A 35 -8.075 -10.829 -1.884 1.00 0.00 H new ATOM 481 N ASP A 36 -2.996 -12.537 -3.493 1.00 0.00 N ATOM 482 CA ASP A 36 -2.206 -13.501 -4.234 1.00 0.00 C ATOM 483 C ASP A 36 -1.028 -13.967 -3.398 1.00 0.00 C ATOM 484 O ASP A 36 -0.534 -15.087 -3.546 1.00 0.00 O ATOM 485 CB ASP A 36 -1.737 -12.851 -5.533 1.00 0.00 C ATOM 486 CG ASP A 36 -0.410 -12.127 -5.433 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.293 -11.195 -4.616 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.508 -12.471 -6.200 1.00 0.00 O ATOM 0 H ASP A 36 -2.524 -11.647 -3.335 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.809 -14.378 -4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.659 -13.620 -6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.497 -12.144 -5.865 1.00 0.00 H new ATOM 493 N GLY A 37 -0.593 -13.092 -2.518 1.00 0.00 N ATOM 494 CA GLY A 37 0.522 -13.398 -1.646 1.00 0.00 C ATOM 495 C GLY A 37 1.230 -12.166 -1.124 1.00 0.00 C ATOM 496 O GLY A 37 1.212 -11.893 0.078 1.00 0.00 O ATOM 0 H GLY A 37 -0.993 -12.163 -2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.163 -13.987 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.237 -14.018 -2.186 1.00 0.00 H new ATOM 500 N LYS A 38 1.877 -11.430 -2.019 1.00 0.00 N ATOM 501 CA LYS A 38 2.617 -10.238 -1.645 1.00 0.00 C ATOM 502 C LYS A 38 1.703 -9.135 -1.137 1.00 0.00 C ATOM 503 O LYS A 38 0.670 -8.837 -1.738 1.00 0.00 O ATOM 504 CB LYS A 38 3.399 -9.714 -2.849 1.00 0.00 C ATOM 505 CG LYS A 38 4.108 -10.803 -3.639 1.00 0.00 C ATOM 506 CD LYS A 38 3.219 -11.418 -4.708 1.00 0.00 C ATOM 507 CE LYS A 38 3.915 -12.578 -5.397 1.00 0.00 C ATOM 508 NZ LYS A 38 2.997 -13.307 -6.307 1.00 0.00 N ATOM 0 H LYS A 38 1.902 -11.643 -3.016 1.00 0.00 H new ATOM 0 HA LYS A 38 3.296 -10.518 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.716 -9.183 -3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.136 -8.989 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.999 -10.386 -4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.443 -11.584 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.289 -11.764 -4.257 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.953 -10.660 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.769 -12.206 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.305 -13.266 -4.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.160 -14.330 -6.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.012 -13.089 -6.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.175 -13.013 -7.288 1.00 0.00 H new ATOM 522 N MET A 39 2.104 -8.506 -0.044 1.00 0.00 N ATOM 523 CA MET A 39 1.347 -7.412 0.514 1.00 0.00 C ATOM 524 C MET A 39 1.966 -6.104 0.053 1.00 0.00 C ATOM 525 O MET A 39 3.150 -6.061 -0.277 1.00 0.00 O ATOM 526 CB MET A 39 1.336 -7.495 2.035 1.00 0.00 C ATOM 527 CG MET A 39 0.635 -8.732 2.573 1.00 0.00 C ATOM 528 SD MET A 39 0.279 -8.607 4.332 1.00 0.00 S ATOM 529 CE MET A 39 -0.501 -10.189 4.624 1.00 0.00 C ATOM 0 H MET A 39 2.953 -8.740 0.471 1.00 0.00 H new ATOM 0 HA MET A 39 0.314 -7.466 0.170 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.364 -7.483 2.398 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.846 -6.607 2.435 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.296 -8.886 2.027 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.259 -9.607 2.392 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.782 -10.268 5.674 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.392 -10.276 4.002 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.195 -10.990 4.374 1.00 0.00 H new ATOM 539 N TRP A 40 1.179 -5.047 -0.001 1.00 0.00 N ATOM 540 CA TRP A 40 1.684 -3.766 -0.466 1.00 0.00 C ATOM 541 C TRP A 40 1.212 -2.599 0.407 1.00 0.00 C ATOM 542 O TRP A 40 0.594 -2.787 1.459 1.00 0.00 O ATOM 543 CB TRP A 40 1.227 -3.533 -1.910 1.00 0.00 C ATOM 544 CG TRP A 40 -0.261 -3.529 -2.048 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.115 -4.597 -1.983 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.076 -2.378 -2.228 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.404 -4.168 -2.141 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.406 -2.813 -2.286 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.806 -1.016 -2.354 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.459 -1.935 -2.459 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -1.855 -0.143 -2.525 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.170 -0.607 -2.572 1.00 0.00 C ATOM 0 H TRP A 40 0.195 -5.047 0.268 1.00 0.00 H new ATOM 0 HA TRP A 40 2.772 -3.803 -0.406 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.624 -2.581 -2.264 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.645 -4.310 -2.550 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.816 -5.623 -1.830 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.230 -4.766 -2.149 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.210 -0.652 -2.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.478 -2.289 -2.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.658 0.914 -2.624 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -3.976 0.100 -2.701 1.00 0.00 H new ATOM 563 N CYS A 41 1.519 -1.396 -0.065 1.00 0.00 N ATOM 564 CA CYS A 41 1.166 -0.147 0.596 1.00 0.00 C ATOM 565 C CYS A 41 1.078 0.955 -0.457 1.00 0.00 C ATOM 566 O CYS A 41 1.856 0.962 -1.409 1.00 0.00 O ATOM 567 CB CYS A 41 2.234 0.212 1.631 1.00 0.00 C ATOM 568 SG CYS A 41 3.924 0.218 0.947 1.00 0.00 S ATOM 0 H CYS A 41 2.031 -1.260 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 41 0.207 -0.254 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.013 1.196 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.185 -0.499 2.456 1.00 0.00 H new ATOM 573 N ALA A 42 0.143 1.883 -0.314 1.00 0.00 N ATOM 574 CA ALA A 42 0.025 2.955 -1.295 1.00 0.00 C ATOM 575 C ALA A 42 1.028 4.047 -1.002 1.00 0.00 C ATOM 576 O ALA A 42 1.508 4.173 0.123 1.00 0.00 O ATOM 577 CB ALA A 42 -1.373 3.541 -1.324 1.00 0.00 C ATOM 0 H ALA A 42 -0.530 1.918 0.451 1.00 0.00 H new ATOM 0 HA ALA A 42 0.230 2.523 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.419 4.336 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.089 2.761 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.618 3.947 -0.343 1.00 0.00 H new ATOM 583 N THR A 43 1.340 4.832 -2.010 1.00 0.00 N ATOM 584 CA THR A 43 2.287 5.914 -1.854 1.00 0.00 C ATOM 585 C THR A 43 1.567 7.257 -1.876 1.00 0.00 C ATOM 586 O THR A 43 2.180 8.315 -2.035 1.00 0.00 O ATOM 587 CB THR A 43 3.346 5.812 -2.942 1.00 0.00 C ATOM 588 OG1 THR A 43 2.776 5.978 -4.229 1.00 0.00 O ATOM 589 CG2 THR A 43 4.046 4.473 -2.922 1.00 0.00 C ATOM 0 H THR A 43 0.951 4.741 -2.948 1.00 0.00 H new ATOM 0 HA THR A 43 2.785 5.838 -0.887 1.00 0.00 H new ATOM 0 HB THR A 43 4.064 6.606 -2.739 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.402 6.880 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.794 4.442 -3.714 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.533 4.331 -1.957 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.317 3.679 -3.080 1.00 0.00 H new ATOM 597 N THR A 44 0.255 7.189 -1.686 1.00 0.00 N ATOM 598 CA THR A 44 -0.603 8.360 -1.641 1.00 0.00 C ATOM 599 C THR A 44 -1.593 8.188 -0.496 1.00 0.00 C ATOM 600 O THR A 44 -1.970 7.059 -0.176 1.00 0.00 O ATOM 601 CB THR A 44 -1.335 8.551 -2.977 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.917 7.333 -3.419 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.435 9.060 -4.085 1.00 0.00 C ATOM 0 H THR A 44 -0.245 6.309 -1.558 1.00 0.00 H new ATOM 0 HA THR A 44 -0.001 9.253 -1.473 1.00 0.00 H new ATOM 0 HB THR A 44 -2.101 9.300 -2.777 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.947 7.321 -4.398 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.014 9.173 -5.001 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.016 10.025 -3.799 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.374 8.349 -4.252 1.00 0.00 H new ATOM 611 N ALA A 45 -1.998 9.293 0.123 1.00 0.00 N ATOM 612 CA ALA A 45 -2.940 9.240 1.244 1.00 0.00 C ATOM 613 C ALA A 45 -4.221 8.516 0.842 1.00 0.00 C ATOM 614 O ALA A 45 -4.751 7.694 1.592 1.00 0.00 O ATOM 615 CB ALA A 45 -3.256 10.640 1.748 1.00 0.00 C ATOM 0 H ALA A 45 -1.692 10.233 -0.129 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.470 8.681 2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.957 10.577 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.338 11.122 2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.700 11.225 0.943 1.00 0.00 H new ATOM 621 N ASN A 46 -4.698 8.811 -0.357 1.00 0.00 N ATOM 622 CA ASN A 46 -5.896 8.178 -0.877 1.00 0.00 C ATOM 623 C ASN A 46 -5.543 7.360 -2.110 1.00 0.00 C ATOM 624 O ASN A 46 -5.283 7.907 -3.182 1.00 0.00 O ATOM 625 CB ASN A 46 -6.965 9.223 -1.209 1.00 0.00 C ATOM 626 CG ASN A 46 -8.300 8.594 -1.512 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.495 7.985 -2.560 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.223 8.714 -0.573 1.00 0.00 N ATOM 0 H ASN A 46 -4.271 9.488 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.306 7.516 -0.114 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.071 9.911 -0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.640 9.813 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.142 8.291 -0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.016 9.230 0.282 1.00 0.00 H new ATOM 635 N TYR A 47 -5.501 6.048 -1.944 1.00 0.00 N ATOM 636 CA TYR A 47 -5.150 5.156 -3.039 1.00 0.00 C ATOM 637 C TYR A 47 -6.302 4.997 -4.021 1.00 0.00 C ATOM 638 O TYR A 47 -6.083 4.737 -5.195 1.00 0.00 O ATOM 639 CB TYR A 47 -4.752 3.776 -2.511 1.00 0.00 C ATOM 640 CG TYR A 47 -4.230 2.855 -3.594 1.00 0.00 C ATOM 641 CD1 TYR A 47 -2.985 3.060 -4.172 1.00 0.00 C ATOM 642 CD2 TYR A 47 -4.989 1.788 -4.053 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.519 2.233 -5.173 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.521 0.957 -5.052 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.292 1.183 -5.603 1.00 0.00 C ATOM 646 OH TYR A 47 -2.842 0.361 -6.602 1.00 0.00 O ATOM 0 H TYR A 47 -5.705 5.577 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.304 5.607 -3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.988 3.894 -1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.616 3.313 -2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.371 3.881 -3.832 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.962 1.604 -3.622 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.550 2.411 -5.616 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.125 0.131 -5.396 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.884 0.195 -6.482 1.00 0.00 H new ATOM 656 N ASP A 48 -7.527 5.122 -3.533 1.00 0.00 N ATOM 657 CA ASP A 48 -8.707 4.962 -4.376 1.00 0.00 C ATOM 658 C ASP A 48 -8.720 5.918 -5.566 1.00 0.00 C ATOM 659 O ASP A 48 -9.230 5.573 -6.632 1.00 0.00 O ATOM 660 CB ASP A 48 -9.987 5.150 -3.562 1.00 0.00 C ATOM 661 CG ASP A 48 -10.393 3.901 -2.816 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.533 2.845 -3.466 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.595 3.978 -1.586 1.00 0.00 O ATOM 0 H ASP A 48 -7.732 5.334 -2.557 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.663 3.946 -4.767 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.844 5.963 -2.850 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.796 5.449 -4.229 1.00 0.00 H new ATOM 668 N ASP A 49 -8.199 7.126 -5.370 1.00 0.00 N ATOM 669 CA ASP A 49 -8.192 8.140 -6.419 1.00 0.00 C ATOM 670 C ASP A 49 -6.881 8.191 -7.203 1.00 0.00 C ATOM 671 O ASP A 49 -6.884 8.159 -8.432 1.00 0.00 O ATOM 672 CB ASP A 49 -8.462 9.517 -5.810 1.00 0.00 C ATOM 673 CG ASP A 49 -9.882 9.675 -5.318 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.648 8.696 -5.363 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.236 10.786 -4.882 1.00 0.00 O ATOM 0 H ASP A 49 -7.775 7.427 -4.492 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.978 7.863 -7.121 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.775 9.683 -4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.253 10.285 -6.555 1.00 0.00 H new ATOM 680 N ASP A 50 -5.766 8.327 -6.494 1.00 0.00 N ATOM 681 CA ASP A 50 -4.456 8.449 -7.140 1.00 0.00 C ATOM 682 C ASP A 50 -3.856 7.113 -7.569 1.00 0.00 C ATOM 683 O ASP A 50 -2.980 7.081 -8.434 1.00 0.00 O ATOM 684 CB ASP A 50 -3.486 9.174 -6.215 1.00 0.00 C ATOM 685 CG ASP A 50 -3.849 10.628 -6.056 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.809 11.359 -7.064 1.00 0.00 O ATOM 687 OD2 ASP A 50 -4.188 11.041 -4.930 1.00 0.00 O ATOM 0 H ASP A 50 -5.738 8.356 -5.475 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.618 9.024 -8.052 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.484 8.690 -5.238 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.474 9.093 -6.613 1.00 0.00 H new ATOM 692 N ARG A 51 -4.348 6.029 -6.987 1.00 0.00 N ATOM 693 CA ARG A 51 -3.908 4.670 -7.290 1.00 0.00 C ATOM 694 C ARG A 51 -2.406 4.496 -7.549 1.00 0.00 C ATOM 695 O ARG A 51 -1.999 3.930 -8.568 1.00 0.00 O ATOM 696 CB ARG A 51 -4.734 4.140 -8.438 1.00 0.00 C ATOM 697 CG ARG A 51 -6.201 4.223 -8.107 1.00 0.00 C ATOM 698 CD ARG A 51 -6.989 3.169 -8.819 1.00 0.00 C ATOM 699 NE ARG A 51 -7.604 3.682 -10.039 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.284 2.935 -10.909 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.360 1.617 -10.751 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.866 3.506 -11.955 1.00 0.00 N ATOM 0 H ARG A 51 -5.079 6.068 -6.276 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.072 4.085 -6.385 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.525 4.714 -9.341 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.459 3.106 -8.646 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.338 4.115 -7.031 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.581 5.208 -8.380 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.336 2.332 -9.066 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.764 2.784 -8.156 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.507 4.677 -10.239 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.896 1.171 -9.960 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.882 1.052 -11.421 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.793 4.514 -12.092 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.387 2.937 -12.622 1.00 0.00 H new ATOM 716 N LYS A 52 -1.593 4.915 -6.587 1.00 0.00 N ATOM 717 CA LYS A 52 -0.149 4.735 -6.671 1.00 0.00 C ATOM 718 C LYS A 52 0.275 3.851 -5.517 1.00 0.00 C ATOM 719 O LYS A 52 -0.024 4.141 -4.361 1.00 0.00 O ATOM 720 CB LYS A 52 0.586 6.078 -6.653 1.00 0.00 C ATOM 721 CG LYS A 52 0.368 6.896 -7.920 1.00 0.00 C ATOM 722 CD LYS A 52 0.997 8.289 -7.840 1.00 0.00 C ATOM 723 CE LYS A 52 2.478 8.281 -8.200 1.00 0.00 C ATOM 724 NZ LYS A 52 3.319 7.640 -7.149 1.00 0.00 N ATOM 0 H LYS A 52 -1.910 5.383 -5.738 1.00 0.00 H new ATOM 0 HA LYS A 52 0.113 4.261 -7.617 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.252 6.657 -5.792 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.653 5.900 -6.522 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.789 6.360 -8.770 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.702 6.995 -8.104 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.466 8.963 -8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.874 8.683 -6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.616 7.753 -9.143 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.816 9.305 -8.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.284 8.024 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.913 7.836 -6.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.348 6.612 -7.306 1.00 0.00 H new ATOM 738 N TRP A 53 0.874 2.718 -5.838 1.00 0.00 N ATOM 739 CA TRP A 53 1.217 1.747 -4.816 1.00 0.00 C ATOM 740 C TRP A 53 2.639 1.203 -4.916 1.00 0.00 C ATOM 741 O TRP A 53 3.398 1.522 -5.834 1.00 0.00 O ATOM 742 CB TRP A 53 0.220 0.605 -4.925 1.00 0.00 C ATOM 743 CG TRP A 53 0.305 -0.129 -6.215 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.026 0.300 -7.464 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.787 -1.437 -6.352 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.226 -0.694 -8.377 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.729 -1.781 -7.709 1.00 0.00 C ATOM 748 CE3 TRP A 53 1.260 -2.337 -5.433 1.00 0.00 C ATOM 749 CZ2 TRP A 53 1.144 -3.026 -8.171 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.677 -3.578 -5.876 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.615 -3.912 -7.238 1.00 0.00 C ATOM 0 H TRP A 53 1.131 2.450 -6.788 1.00 0.00 H new ATOM 0 HA TRP A 53 1.172 2.250 -3.850 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.388 -0.094 -4.106 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -0.789 1.000 -4.806 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.426 1.275 -7.701 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.066 -0.634 -9.383 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.306 -2.082 -4.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.097 -3.283 -9.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.055 -4.299 -5.166 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.946 -4.889 -7.558 1.00 0.00 H new ATOM 762 N GLY A 54 2.956 0.356 -3.939 1.00 0.00 N ATOM 763 CA GLY A 54 4.246 -0.298 -3.839 1.00 0.00 C ATOM 764 C GLY A 54 4.170 -1.443 -2.850 1.00 0.00 C ATOM 765 O GLY A 54 3.418 -1.370 -1.892 1.00 0.00 O ATOM 0 H GLY A 54 2.312 0.106 -3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.551 -0.671 -4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.003 0.419 -3.521 1.00 0.00 H new ATOM 769 N PHE A 55 4.917 -2.508 -3.082 1.00 0.00 N ATOM 770 CA PHE A 55 4.895 -3.663 -2.198 1.00 0.00 C ATOM 771 C PHE A 55 5.548 -3.362 -0.850 1.00 0.00 C ATOM 772 O PHE A 55 6.357 -2.445 -0.728 1.00 0.00 O ATOM 773 CB PHE A 55 5.623 -4.849 -2.833 1.00 0.00 C ATOM 774 CG PHE A 55 4.829 -5.617 -3.847 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.461 -5.711 -3.734 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.461 -6.281 -4.889 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.724 -6.447 -4.641 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.731 -7.013 -5.805 1.00 0.00 C ATOM 779 CZ PHE A 55 3.362 -7.099 -5.679 1.00 0.00 C ATOM 0 H PHE A 55 5.549 -2.598 -3.878 1.00 0.00 H new ATOM 0 HA PHE A 55 3.845 -3.909 -2.037 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.533 -4.484 -3.309 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.929 -5.533 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.957 -5.203 -2.925 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.535 -6.225 -4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.651 -6.513 -4.539 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.232 -7.517 -6.618 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.788 -7.675 -6.390 1.00 0.00 H new ATOM 789 N CYS A 56 5.211 -4.178 0.144 1.00 0.00 N ATOM 790 CA CYS A 56 5.779 -4.050 1.481 1.00 0.00 C ATOM 791 C CYS A 56 6.985 -4.985 1.604 1.00 0.00 C ATOM 792 O CYS A 56 7.246 -5.763 0.689 1.00 0.00 O ATOM 793 CB CYS A 56 4.706 -4.351 2.540 1.00 0.00 C ATOM 794 SG CYS A 56 3.562 -2.957 2.816 1.00 0.00 S ATOM 0 H CYS A 56 4.541 -4.941 0.047 1.00 0.00 H new ATOM 0 HA CYS A 56 6.121 -3.029 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.135 -5.226 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.194 -4.605 3.481 1.00 0.00 H new ATOM 799 N PRO A 57 7.765 -4.921 2.712 1.00 0.00 N ATOM 800 CA PRO A 57 8.966 -5.769 2.895 1.00 0.00 C ATOM 801 C PRO A 57 8.694 -7.264 2.975 1.00 0.00 C ATOM 802 O PRO A 57 9.612 -8.072 3.137 1.00 0.00 O ATOM 803 CB PRO A 57 9.561 -5.262 4.200 1.00 0.00 C ATOM 804 CG PRO A 57 8.390 -4.709 4.913 1.00 0.00 C ATOM 805 CD PRO A 57 7.586 -4.013 3.858 1.00 0.00 C ATOM 0 HA PRO A 57 9.624 -5.685 2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.034 -6.065 4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.323 -4.502 4.027 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.812 -5.498 5.393 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.696 -4.016 5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.538 -3.910 4.141 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.960 -3.011 3.650 1.00 0.00 H new ATOM 813 N ASP A 58 7.441 -7.594 2.813 1.00 0.00 N ATOM 814 CA ASP A 58 6.939 -8.972 2.812 1.00 0.00 C ATOM 815 C ASP A 58 7.136 -9.673 4.165 1.00 0.00 C ATOM 816 O ASP A 58 8.063 -9.372 4.921 1.00 0.00 O ATOM 817 CB ASP A 58 7.601 -9.749 1.671 1.00 0.00 C ATOM 818 CG ASP A 58 7.242 -11.215 1.654 1.00 0.00 C ATOM 819 OD1 ASP A 58 6.039 -11.537 1.574 1.00 0.00 O ATOM 820 OD2 ASP A 58 8.166 -12.044 1.701 1.00 0.00 O ATOM 0 H ASP A 58 6.706 -6.901 2.672 1.00 0.00 H new ATOM 0 HA ASP A 58 5.862 -8.943 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.311 -9.301 0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 58 8.683 -9.649 1.754 1.00 0.00 H new ATOM 825 N GLN A 59 6.235 -10.599 4.468 1.00 0.00 N ATOM 826 CA GLN A 59 6.272 -11.339 5.725 1.00 0.00 C ATOM 827 C GLN A 59 7.388 -12.377 5.723 1.00 0.00 C ATOM 828 O GLN A 59 8.078 -12.555 6.727 1.00 0.00 O ATOM 829 CB GLN A 59 4.924 -12.021 5.990 1.00 0.00 C ATOM 830 CG GLN A 59 3.766 -11.056 6.187 1.00 0.00 C ATOM 831 CD GLN A 59 3.425 -10.262 4.941 1.00 0.00 C ATOM 832 OE1 GLN A 59 3.101 -10.826 3.898 1.00 0.00 O ATOM 833 NE2 GLN A 59 3.509 -8.942 5.041 1.00 0.00 N ATOM 0 H GLN A 59 5.462 -10.858 3.854 1.00 0.00 H new ATOM 0 HA GLN A 59 6.471 -10.624 6.523 1.00 0.00 H new ATOM 0 HB2 GLN A 59 4.693 -12.682 5.155 1.00 0.00 H new ATOM 0 HB3 GLN A 59 5.015 -12.648 6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.886 -11.616 6.504 1.00 0.00 H new ATOM 0 HG3 GLN A 59 4.012 -10.365 6.993 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.782 -8.514 5.926 1.00 0.00 H new ATOM 0 HE22 GLN A 59 3.301 -8.355 4.233 1.00 0.00 H new ATOM 842 N GLY A 60 7.563 -13.066 4.601 1.00 0.00 N ATOM 843 CA GLY A 60 8.602 -14.074 4.507 1.00 0.00 C ATOM 844 C GLY A 60 8.264 -15.158 3.506 1.00 0.00 C ATOM 845 O GLY A 60 8.993 -16.163 3.451 1.00 0.00 O ATOM 0 H GLY A 60 7.005 -12.945 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.541 -13.599 4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.758 -14.524 5.487 1.00 0.00 H new TER 849 GLY A 60