USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=18 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 5 THR OG1 : rot -104:sc= 2.29 USER MOD Set 1.2: A 10 SER OG : rot 169:sc= 1.42 USER MOD Single : A 1 SER N :NH3+ -146:sc= 0.149 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.102 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.224 F(o=-3.5!,f=-0.22) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= -0.0612 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+ -171:sc= 0 (180deg=-0.0865) USER MOD Single : A 39 MET CE :methyl -162:sc= -0.0479 (180deg=-0.404) USER MOD Single : A 43 THR OG1 : rot 170:sc=-0.00994 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.0514 USER MOD Single : A 46 ASN : amide:sc= -0.388 K(o=-0.39,f=-5.6!) USER MOD Single : A 47 TYR OH : rot -9:sc= 1.23 USER MOD Single : A 52 LYS NZ :NH3+ 177:sc= 0.0547 (180deg=0.034) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.117 7.261 8.968 1.00 0.00 N ATOM 2 CA SER A 1 10.699 7.131 7.558 1.00 0.00 C ATOM 3 C SER A 1 10.448 5.673 7.193 1.00 0.00 C ATOM 4 O SER A 1 10.957 4.754 7.845 1.00 0.00 O ATOM 5 CB SER A 1 11.797 7.725 6.670 1.00 0.00 C ATOM 6 OG SER A 1 13.086 7.302 7.095 1.00 0.00 O ATOM 0 H1 SER A 1 10.746 8.150 9.360 1.00 0.00 H new ATOM 0 H2 SER A 1 10.745 6.459 9.516 1.00 0.00 H new ATOM 0 H3 SER A 1 12.156 7.266 9.023 1.00 0.00 H new ATOM 0 HA SER A 1 9.764 7.670 7.406 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.635 7.423 5.635 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.741 8.813 6.697 1.00 0.00 H new ATOM 0 HG SER A 1 13.768 7.694 6.511 1.00 0.00 H new ATOM 12 N TRP A 2 9.666 5.464 6.143 1.00 0.00 N ATOM 13 CA TRP A 2 9.353 4.121 5.676 1.00 0.00 C ATOM 14 C TRP A 2 10.307 3.728 4.557 1.00 0.00 C ATOM 15 O TRP A 2 10.873 4.591 3.886 1.00 0.00 O ATOM 16 CB TRP A 2 7.902 4.054 5.180 1.00 0.00 C ATOM 17 CG TRP A 2 6.885 4.356 6.243 1.00 0.00 C ATOM 18 CD1 TRP A 2 5.698 5.016 6.077 1.00 0.00 C ATOM 19 CD2 TRP A 2 6.943 3.980 7.630 1.00 0.00 C ATOM 20 NE1 TRP A 2 5.034 5.102 7.275 1.00 0.00 N ATOM 21 CE2 TRP A 2 5.773 4.470 8.242 1.00 0.00 C ATOM 22 CE3 TRP A 2 7.873 3.284 8.418 1.00 0.00 C ATOM 23 CZ2 TRP A 2 5.508 4.287 9.595 1.00 0.00 C ATOM 24 CZ3 TRP A 2 7.607 3.103 9.764 1.00 0.00 C ATOM 25 CH2 TRP A 2 6.431 3.604 10.338 1.00 0.00 C ATOM 0 H TRP A 2 9.236 6.210 5.597 1.00 0.00 H new ATOM 0 HA TRP A 2 9.469 3.423 6.505 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.776 4.759 4.358 1.00 0.00 H new ATOM 0 HB3 TRP A 2 7.710 3.059 4.779 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.336 5.412 5.140 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.136 5.562 7.422 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.781 2.896 7.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.604 4.671 10.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.315 2.569 10.380 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.249 3.447 11.391 1.00 0.00 H new ATOM 36 N MET A 3 10.487 2.431 4.352 1.00 0.00 N ATOM 37 CA MET A 3 11.377 1.947 3.302 1.00 0.00 C ATOM 38 C MET A 3 10.703 2.067 1.938 1.00 0.00 C ATOM 39 O MET A 3 9.477 2.176 1.855 1.00 0.00 O ATOM 40 CB MET A 3 11.774 0.491 3.561 1.00 0.00 C ATOM 41 CG MET A 3 12.606 0.292 4.813 1.00 0.00 C ATOM 42 SD MET A 3 14.162 1.198 4.751 1.00 0.00 S ATOM 43 CE MET A 3 14.934 0.645 6.263 1.00 0.00 C ATOM 0 H MET A 3 10.032 1.697 4.895 1.00 0.00 H new ATOM 0 HA MET A 3 12.277 2.561 3.308 1.00 0.00 H new ATOM 0 HB2 MET A 3 10.870 -0.113 3.638 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.333 0.119 2.702 1.00 0.00 H new ATOM 0 HG2 MET A 3 12.034 0.616 5.682 1.00 0.00 H new ATOM 0 HG3 MET A 3 12.812 -0.770 4.945 1.00 0.00 H new ATOM 0 HE1 MET A 3 15.910 1.120 6.368 1.00 0.00 H new ATOM 0 HE2 MET A 3 14.306 0.915 7.112 1.00 0.00 H new ATOM 0 HE3 MET A 3 15.058 -0.437 6.233 1.00 0.00 H new ATOM 53 N SER A 4 11.500 2.040 0.872 1.00 0.00 N ATOM 54 CA SER A 4 10.962 2.134 -0.478 1.00 0.00 C ATOM 55 C SER A 4 10.156 0.886 -0.799 1.00 0.00 C ATOM 56 O SER A 4 10.382 -0.178 -0.215 1.00 0.00 O ATOM 57 CB SER A 4 12.087 2.305 -1.496 1.00 0.00 C ATOM 58 OG SER A 4 12.951 3.364 -1.120 1.00 0.00 O ATOM 0 H SER A 4 12.515 1.954 0.919 1.00 0.00 H new ATOM 0 HA SER A 4 10.312 3.007 -0.533 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.655 1.378 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.665 2.506 -2.481 1.00 0.00 H new ATOM 0 HG SER A 4 13.665 3.455 -1.785 1.00 0.00 H new ATOM 64 N THR A 5 9.219 1.020 -1.714 1.00 0.00 N ATOM 65 CA THR A 5 8.376 -0.093 -2.091 1.00 0.00 C ATOM 66 C THR A 5 9.036 -0.992 -3.125 1.00 0.00 C ATOM 67 O THR A 5 10.060 -0.654 -3.723 1.00 0.00 O ATOM 68 CB THR A 5 7.044 0.422 -2.633 1.00 0.00 C ATOM 69 OG1 THR A 5 7.248 1.452 -3.583 1.00 0.00 O ATOM 70 CG2 THR A 5 6.128 0.965 -1.563 1.00 0.00 C ATOM 0 H THR A 5 9.023 1.889 -2.210 1.00 0.00 H new ATOM 0 HA THR A 5 8.208 -0.690 -1.195 1.00 0.00 H new ATOM 0 HB THR A 5 6.570 -0.447 -3.088 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.035 2.318 -3.177 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.201 1.313 -2.020 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.904 0.179 -0.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.616 1.796 -1.054 1.00 0.00 H new ATOM 78 N VAL A 6 8.399 -2.121 -3.331 1.00 0.00 N ATOM 79 CA VAL A 6 8.802 -3.119 -4.284 1.00 0.00 C ATOM 80 C VAL A 6 7.552 -3.399 -5.080 1.00 0.00 C ATOM 81 O VAL A 6 6.497 -3.002 -4.644 1.00 0.00 O ATOM 82 CB VAL A 6 9.350 -4.387 -3.558 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.024 -4.358 -2.076 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.821 -5.685 -4.138 1.00 0.00 C ATOM 0 H VAL A 6 7.555 -2.375 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 6 9.617 -2.792 -4.930 1.00 0.00 H new ATOM 0 HB VAL A 6 10.429 -4.359 -3.710 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.419 -5.255 -1.599 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.475 -3.476 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.943 -4.322 -1.942 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.241 -6.527 -3.588 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.734 -5.704 -4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.107 -5.758 -5.187 1.00 0.00 H new ATOM 94 N GLY A 7 7.618 -4.023 -6.228 1.00 0.00 N ATOM 95 CA GLY A 7 6.373 -4.239 -6.945 1.00 0.00 C ATOM 96 C GLY A 7 5.777 -2.922 -7.419 1.00 0.00 C ATOM 97 O GLY A 7 6.512 -1.978 -7.718 1.00 0.00 O ATOM 0 H GLY A 7 8.465 -4.376 -6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.551 -4.890 -7.801 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.661 -4.751 -6.298 1.00 0.00 H new ATOM 101 N GLY A 8 4.445 -2.854 -7.413 1.00 0.00 N ATOM 102 CA GLY A 8 3.716 -1.642 -7.770 1.00 0.00 C ATOM 103 C GLY A 8 4.221 -0.895 -8.990 1.00 0.00 C ATOM 104 O GLY A 8 4.747 -1.483 -9.934 1.00 0.00 O ATOM 0 H GLY A 8 3.844 -3.638 -7.160 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.672 -1.906 -7.937 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.740 -0.963 -6.918 1.00 0.00 H new ATOM 108 N ASN A 9 4.034 0.422 -8.956 1.00 0.00 N ATOM 109 CA ASN A 9 4.447 1.302 -10.045 1.00 0.00 C ATOM 110 C ASN A 9 4.790 2.683 -9.500 1.00 0.00 C ATOM 111 O ASN A 9 4.623 3.692 -10.182 1.00 0.00 O ATOM 112 CB ASN A 9 3.361 1.400 -11.135 1.00 0.00 C ATOM 113 CG ASN A 9 2.008 1.919 -10.670 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.892 2.251 -9.404 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.073 2.024 -11.460 1.00 0.00 N flip ATOM 0 H ASN A 9 3.593 0.908 -8.175 1.00 0.00 H new ATOM 0 HA ASN A 9 5.336 0.874 -10.508 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.726 2.051 -11.929 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.220 0.412 -11.572 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.198 1.757 -12.436 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.172 2.378 -11.139 1.00 0.00 H new ATOM 122 N SER A 10 5.263 2.701 -8.261 1.00 0.00 N ATOM 123 CA SER A 10 5.635 3.925 -7.580 1.00 0.00 C ATOM 124 C SER A 10 6.882 4.552 -8.198 1.00 0.00 C ATOM 125 O SER A 10 6.841 5.687 -8.672 1.00 0.00 O ATOM 126 CB SER A 10 5.877 3.605 -6.109 1.00 0.00 C ATOM 127 OG SER A 10 6.169 2.221 -5.954 1.00 0.00 O ATOM 0 H SER A 10 5.399 1.860 -7.700 1.00 0.00 H new ATOM 0 HA SER A 10 4.826 4.649 -7.681 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.704 4.204 -5.729 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.997 3.868 -5.522 1.00 0.00 H new ATOM 0 HG SER A 10 6.493 2.055 -5.044 1.00 0.00 H new ATOM 133 N GLY A 11 7.985 3.813 -8.187 1.00 0.00 N ATOM 134 CA GLY A 11 9.220 4.325 -8.746 1.00 0.00 C ATOM 135 C GLY A 11 10.097 4.968 -7.694 1.00 0.00 C ATOM 136 O GLY A 11 10.597 6.077 -7.887 1.00 0.00 O ATOM 0 H GLY A 11 8.046 2.871 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.766 3.512 -9.224 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.991 5.055 -9.522 1.00 0.00 H new ATOM 140 N GLY A 12 10.290 4.271 -6.579 1.00 0.00 N ATOM 141 CA GLY A 12 11.120 4.795 -5.508 1.00 0.00 C ATOM 142 C GLY A 12 10.325 5.522 -4.438 1.00 0.00 C ATOM 143 O GLY A 12 10.892 6.272 -3.644 1.00 0.00 O ATOM 0 H GLY A 12 9.887 3.352 -6.397 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.670 3.974 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.858 5.477 -5.930 1.00 0.00 H new ATOM 147 N ALA A 13 9.016 5.304 -4.404 1.00 0.00 N ATOM 148 CA ALA A 13 8.166 5.953 -3.413 1.00 0.00 C ATOM 149 C ALA A 13 7.807 4.991 -2.291 1.00 0.00 C ATOM 150 O ALA A 13 7.547 3.816 -2.532 1.00 0.00 O ATOM 151 CB ALA A 13 6.900 6.486 -4.062 1.00 0.00 C ATOM 0 H ALA A 13 8.522 4.686 -5.048 1.00 0.00 H new ATOM 0 HA ALA A 13 8.724 6.788 -2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.279 6.967 -3.307 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.163 7.212 -4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.349 5.662 -4.515 1.00 0.00 H new ATOM 157 N PRO A 14 7.781 5.480 -1.048 1.00 0.00 N ATOM 158 CA PRO A 14 7.437 4.668 0.112 1.00 0.00 C ATOM 159 C PRO A 14 5.928 4.606 0.320 1.00 0.00 C ATOM 160 O PRO A 14 5.177 5.323 -0.346 1.00 0.00 O ATOM 161 CB PRO A 14 8.114 5.407 1.267 1.00 0.00 C ATOM 162 CG PRO A 14 8.277 6.829 0.815 1.00 0.00 C ATOM 163 CD PRO A 14 8.074 6.871 -0.682 1.00 0.00 C ATOM 0 HA PRO A 14 7.759 3.632 0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.509 5.353 2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.080 4.960 1.502 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.554 7.473 1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.268 7.200 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.253 7.535 -0.954 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.964 7.238 -1.194 1.00 0.00 H new ATOM 171 N CYS A 15 5.480 3.756 1.236 1.00 0.00 N ATOM 172 CA CYS A 15 4.052 3.630 1.503 1.00 0.00 C ATOM 173 C CYS A 15 3.560 4.826 2.319 1.00 0.00 C ATOM 174 O CYS A 15 4.297 5.361 3.148 1.00 0.00 O ATOM 175 CB CYS A 15 3.742 2.351 2.296 1.00 0.00 C ATOM 176 SG CYS A 15 4.739 0.892 1.849 1.00 0.00 S ATOM 0 H CYS A 15 6.076 3.150 1.800 1.00 0.00 H new ATOM 0 HA CYS A 15 3.545 3.590 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.887 2.557 3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.689 2.106 2.160 1.00 0.00 H new ATOM 181 N VAL A 16 2.309 5.219 2.109 1.00 0.00 N ATOM 182 CA VAL A 16 1.716 6.326 2.857 1.00 0.00 C ATOM 183 C VAL A 16 0.586 5.800 3.736 1.00 0.00 C ATOM 184 O VAL A 16 -0.399 5.263 3.232 1.00 0.00 O ATOM 185 CB VAL A 16 1.165 7.433 1.927 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.474 8.531 2.731 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.284 8.031 1.094 1.00 0.00 C ATOM 0 H VAL A 16 1.684 4.789 1.427 1.00 0.00 H new ATOM 0 HA VAL A 16 2.504 6.767 3.468 1.00 0.00 H new ATOM 0 HB VAL A 16 0.431 6.977 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.096 9.296 2.052 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.356 8.103 3.293 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.187 8.980 3.422 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.879 8.808 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.037 8.464 1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.741 7.251 0.485 1.00 0.00 H new ATOM 197 N PHE A 17 0.734 5.936 5.044 1.00 0.00 N ATOM 198 CA PHE A 17 -0.275 5.461 5.968 1.00 0.00 C ATOM 199 C PHE A 17 -0.924 6.617 6.712 1.00 0.00 C ATOM 200 O PHE A 17 -0.250 7.560 7.129 1.00 0.00 O ATOM 201 CB PHE A 17 0.343 4.493 6.964 1.00 0.00 C ATOM 202 CG PHE A 17 0.863 3.236 6.337 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.004 2.327 5.743 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.214 2.968 6.340 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.494 1.171 5.164 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.712 1.816 5.764 1.00 0.00 C ATOM 207 CZ PHE A 17 1.855 0.911 5.172 1.00 0.00 C ATOM 0 H PHE A 17 1.543 6.371 5.486 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.044 4.947 5.392 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.159 4.993 7.485 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.403 4.233 7.715 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.058 2.523 5.732 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.894 3.670 6.800 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.186 0.469 4.704 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.775 1.623 5.777 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.241 0.009 4.720 1.00 0.00 H new ATOM 217 N PRO A 18 -2.249 6.554 6.893 1.00 0.00 N ATOM 218 CA PRO A 18 -3.073 5.451 6.414 1.00 0.00 C ATOM 219 C PRO A 18 -3.520 5.651 4.969 1.00 0.00 C ATOM 220 O PRO A 18 -4.036 6.712 4.619 1.00 0.00 O ATOM 221 CB PRO A 18 -4.290 5.480 7.351 1.00 0.00 C ATOM 222 CG PRO A 18 -4.186 6.744 8.156 1.00 0.00 C ATOM 223 CD PRO A 18 -3.058 7.558 7.578 1.00 0.00 C ATOM 0 HA PRO A 18 -2.531 4.505 6.423 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.218 5.460 6.780 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.298 4.606 8.002 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.121 7.302 8.116 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.996 6.516 9.205 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.422 8.321 6.890 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.492 8.072 8.354 1.00 0.00 H new ATOM 231 N PHE A 19 -3.362 4.629 4.141 1.00 0.00 N ATOM 232 CA PHE A 19 -3.804 4.739 2.757 1.00 0.00 C ATOM 233 C PHE A 19 -5.149 4.060 2.615 1.00 0.00 C ATOM 234 O PHE A 19 -5.329 2.930 3.040 1.00 0.00 O ATOM 235 CB PHE A 19 -2.807 4.153 1.755 1.00 0.00 C ATOM 236 CG PHE A 19 -2.613 2.661 1.825 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.846 2.091 2.820 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.193 1.831 0.878 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.656 0.724 2.869 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.007 0.466 0.923 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.236 -0.089 1.919 1.00 0.00 C ATOM 0 H PHE A 19 -2.942 3.734 4.393 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.881 5.800 2.522 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.137 4.411 0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.841 4.634 1.907 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.389 2.721 3.569 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.799 2.260 0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.052 0.291 3.653 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.466 -0.167 0.178 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.086 -1.158 1.956 1.00 0.00 H new ATOM 251 N THR A 20 -6.098 4.752 2.042 1.00 0.00 N ATOM 252 CA THR A 20 -7.428 4.196 1.888 1.00 0.00 C ATOM 253 C THR A 20 -7.579 3.485 0.553 1.00 0.00 C ATOM 254 O THR A 20 -7.388 4.085 -0.507 1.00 0.00 O ATOM 255 CB THR A 20 -8.465 5.310 2.007 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.194 6.127 3.132 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.886 4.808 2.139 1.00 0.00 C ATOM 0 H THR A 20 -5.982 5.696 1.674 1.00 0.00 H new ATOM 0 HA THR A 20 -7.586 3.462 2.678 1.00 0.00 H new ATOM 0 HB THR A 20 -8.385 5.872 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.868 6.836 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.566 5.656 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.146 4.216 1.261 1.00 0.00 H new ATOM 0 HG23 THR A 20 -9.972 4.189 3.032 1.00 0.00 H new ATOM 265 N PHE A 21 -7.943 2.213 0.615 1.00 0.00 N ATOM 266 CA PHE A 21 -8.152 1.431 -0.584 1.00 0.00 C ATOM 267 C PHE A 21 -9.577 0.973 -0.650 1.00 0.00 C ATOM 268 O PHE A 21 -10.074 0.337 0.286 1.00 0.00 O ATOM 269 CB PHE A 21 -7.267 0.204 -0.616 1.00 0.00 C ATOM 270 CG PHE A 21 -7.317 -0.569 -1.911 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.503 -0.214 -2.963 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.152 -1.670 -2.071 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.502 -0.924 -4.145 1.00 0.00 C ATOM 274 CE2 PHE A 21 -8.147 -2.392 -3.253 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.321 -2.021 -4.289 1.00 0.00 C ATOM 0 H PHE A 21 -8.099 1.704 1.485 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.906 2.070 -1.432 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.237 0.509 -0.429 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.556 -0.459 0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.850 0.640 -2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.810 -1.964 -1.267 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.859 -0.620 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.794 -3.250 -3.362 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.315 -2.587 -5.209 1.00 0.00 H new ATOM 285 N LEU A 22 -10.169 1.213 -1.797 1.00 0.00 N ATOM 286 CA LEU A 22 -11.491 0.800 -2.129 1.00 0.00 C ATOM 287 C LEU A 22 -12.450 0.849 -0.952 1.00 0.00 C ATOM 288 O LEU A 22 -13.198 -0.093 -0.683 1.00 0.00 O ATOM 289 CB LEU A 22 -11.324 -0.564 -2.730 1.00 0.00 C ATOM 290 CG LEU A 22 -10.838 -0.555 -4.178 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.923 -0.066 -5.056 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.639 0.333 -4.400 1.00 0.00 C ATOM 0 H LEU A 22 -9.711 1.726 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.965 1.482 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.617 -1.131 -2.125 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.278 -1.089 -2.682 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.550 -1.580 -4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.579 -0.059 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.788 -0.723 -4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.203 0.945 -4.760 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.346 0.293 -5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.892 1.359 -4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.812 -0.011 -3.779 1.00 0.00 H new ATOM 304 N GLY A 23 -12.426 1.987 -0.275 1.00 0.00 N ATOM 305 CA GLY A 23 -13.311 2.211 0.853 1.00 0.00 C ATOM 306 C GLY A 23 -12.700 2.020 2.242 1.00 0.00 C ATOM 307 O GLY A 23 -13.277 2.503 3.216 1.00 0.00 O ATOM 0 H GLY A 23 -11.804 2.767 -0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.699 3.227 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.163 1.538 0.758 1.00 0.00 H new ATOM 311 N ASN A 24 -11.580 1.303 2.389 1.00 0.00 N ATOM 312 CA ASN A 24 -11.029 1.080 3.723 1.00 0.00 C ATOM 313 C ASN A 24 -9.668 1.730 3.935 1.00 0.00 C ATOM 314 O ASN A 24 -8.773 1.605 3.106 1.00 0.00 O ATOM 315 CB ASN A 24 -10.927 -0.415 3.971 1.00 0.00 C ATOM 316 CG ASN A 24 -12.269 -1.094 3.852 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.153 -0.895 4.687 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.443 -1.873 2.796 1.00 0.00 N ATOM 0 H ASN A 24 -11.054 0.880 1.624 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.708 1.551 4.434 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.232 -0.856 3.256 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.517 -0.592 4.965 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.339 -2.338 2.647 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.682 -2.008 2.131 1.00 0.00 H new ATOM 325 N LYS A 25 -9.521 2.408 5.070 1.00 0.00 N ATOM 326 CA LYS A 25 -8.292 3.066 5.442 1.00 0.00 C ATOM 327 C LYS A 25 -7.294 2.035 5.956 1.00 0.00 C ATOM 328 O LYS A 25 -7.621 1.260 6.858 1.00 0.00 O ATOM 329 CB LYS A 25 -8.616 4.055 6.547 1.00 0.00 C ATOM 330 CG LYS A 25 -9.867 4.879 6.279 1.00 0.00 C ATOM 331 CD LYS A 25 -10.468 5.418 7.569 1.00 0.00 C ATOM 332 CE LYS A 25 -10.904 4.290 8.497 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.515 4.802 9.747 1.00 0.00 N ATOM 0 H LYS A 25 -10.266 2.512 5.759 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.856 3.577 4.584 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.742 3.512 7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.769 4.728 6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.622 5.709 5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.604 4.265 5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.737 6.046 8.077 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.325 6.050 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.620 3.651 7.979 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.042 3.670 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.797 4.002 10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.825 5.391 10.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.353 5.373 9.515 1.00 0.00 H new ATOM 347 N TYR A 26 -6.101 1.997 5.382 1.00 0.00 N ATOM 348 CA TYR A 26 -5.110 1.026 5.793 1.00 0.00 C ATOM 349 C TYR A 26 -3.941 1.674 6.507 1.00 0.00 C ATOM 350 O TYR A 26 -3.212 2.492 5.947 1.00 0.00 O ATOM 351 CB TYR A 26 -4.612 0.248 4.592 1.00 0.00 C ATOM 352 CG TYR A 26 -5.707 -0.448 3.817 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.867 -0.890 4.440 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.564 -0.690 2.467 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.845 -1.549 3.729 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.539 -1.343 1.754 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.676 -1.773 2.388 1.00 0.00 C ATOM 358 OH TYR A 26 -8.652 -2.425 1.676 1.00 0.00 O ATOM 0 H TYR A 26 -5.801 2.624 4.636 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.592 0.347 6.496 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.084 0.928 3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.889 -0.495 4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.004 -0.714 5.497 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.669 -0.360 1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.742 -1.888 4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.410 -1.518 0.696 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.377 -2.502 0.739 1.00 0.00 H new ATOM 368 N GLU A 27 -3.777 1.271 7.748 1.00 0.00 N ATOM 369 CA GLU A 27 -2.709 1.759 8.604 1.00 0.00 C ATOM 370 C GLU A 27 -1.477 0.889 8.441 1.00 0.00 C ATOM 371 O GLU A 27 -0.360 1.289 8.764 1.00 0.00 O ATOM 372 CB GLU A 27 -3.187 1.732 10.048 1.00 0.00 C ATOM 373 CG GLU A 27 -4.438 2.558 10.290 1.00 0.00 C ATOM 374 CD GLU A 27 -5.191 2.115 11.521 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.616 2.161 12.627 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.358 1.709 11.379 1.00 0.00 O ATOM 0 H GLU A 27 -4.386 0.588 8.199 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.448 2.780 8.326 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.382 0.700 10.338 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.389 2.099 10.693 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.163 3.608 10.394 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.092 2.485 9.421 1.00 0.00 H new ATOM 383 N SER A 28 -1.702 -0.299 7.924 1.00 0.00 N ATOM 384 CA SER A 28 -0.659 -1.257 7.677 1.00 0.00 C ATOM 385 C SER A 28 -0.768 -1.711 6.233 1.00 0.00 C ATOM 386 O SER A 28 -1.638 -1.231 5.501 1.00 0.00 O ATOM 387 CB SER A 28 -0.821 -2.429 8.638 1.00 0.00 C ATOM 388 OG SER A 28 -2.194 -2.774 8.780 1.00 0.00 O ATOM 0 H SER A 28 -2.631 -0.627 7.661 1.00 0.00 H new ATOM 0 HA SER A 28 0.326 -0.819 7.840 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.261 -3.288 8.270 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.403 -2.169 9.611 1.00 0.00 H new ATOM 0 HG SER A 28 -2.279 -3.529 9.399 1.00 0.00 H new ATOM 394 N CYS A 29 0.085 -2.625 5.810 1.00 0.00 N ATOM 395 CA CYS A 29 0.015 -3.107 4.448 1.00 0.00 C ATOM 396 C CYS A 29 -1.260 -3.904 4.247 1.00 0.00 C ATOM 397 O CYS A 29 -1.986 -4.196 5.198 1.00 0.00 O ATOM 398 CB CYS A 29 1.234 -3.946 4.098 1.00 0.00 C ATOM 399 SG CYS A 29 2.781 -2.982 4.048 1.00 0.00 S ATOM 0 H CYS A 29 0.821 -3.041 6.380 1.00 0.00 H new ATOM 0 HA CYS A 29 0.004 -2.247 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.337 -4.748 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.076 -4.417 3.128 1.00 0.00 H new ATOM 404 N THR A 30 -1.542 -4.233 3.013 1.00 0.00 N ATOM 405 CA THR A 30 -2.749 -4.971 2.694 1.00 0.00 C ATOM 406 C THR A 30 -2.514 -5.895 1.513 1.00 0.00 C ATOM 407 O THR A 30 -1.481 -5.830 0.847 1.00 0.00 O ATOM 408 CB THR A 30 -3.883 -3.993 2.346 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.116 -4.675 2.213 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.628 -3.252 1.052 1.00 0.00 C ATOM 0 H THR A 30 -0.957 -4.005 2.209 1.00 0.00 H new ATOM 0 HA THR A 30 -3.026 -5.566 3.564 1.00 0.00 H new ATOM 0 HB THR A 30 -3.923 -3.279 3.168 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.854 -4.038 2.313 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.458 -2.574 0.851 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.704 -2.680 1.136 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.538 -3.967 0.235 1.00 0.00 H new ATOM 418 N SER A 31 -3.500 -6.708 1.229 1.00 0.00 N ATOM 419 CA SER A 31 -3.458 -7.602 0.102 1.00 0.00 C ATOM 420 C SER A 31 -4.703 -7.339 -0.737 1.00 0.00 C ATOM 421 O SER A 31 -5.128 -8.163 -1.545 1.00 0.00 O ATOM 422 CB SER A 31 -3.364 -9.047 0.591 1.00 0.00 C ATOM 423 OG SER A 31 -4.348 -9.321 1.583 1.00 0.00 O ATOM 0 H SER A 31 -4.358 -6.768 1.777 1.00 0.00 H new ATOM 0 HA SER A 31 -2.578 -7.432 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.493 -9.727 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.371 -9.231 1.000 1.00 0.00 H new ATOM 0 HG SER A 31 -4.266 -10.252 1.877 1.00 0.00 H new ATOM 429 N ALA A 32 -5.272 -6.148 -0.503 1.00 0.00 N ATOM 430 CA ALA A 32 -6.478 -5.675 -1.180 1.00 0.00 C ATOM 431 C ALA A 32 -6.285 -5.597 -2.683 1.00 0.00 C ATOM 432 O ALA A 32 -5.257 -5.124 -3.161 1.00 0.00 O ATOM 433 CB ALA A 32 -6.875 -4.306 -0.625 1.00 0.00 C ATOM 0 H ALA A 32 -4.899 -5.480 0.172 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.276 -6.393 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.774 -3.955 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.069 -4.389 0.444 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.064 -3.597 -0.792 1.00 0.00 H new ATOM 439 N GLY A 33 -7.276 -6.077 -3.423 1.00 0.00 N ATOM 440 CA GLY A 33 -7.201 -6.067 -4.873 1.00 0.00 C ATOM 441 C GLY A 33 -6.245 -7.114 -5.405 1.00 0.00 C ATOM 442 O GLY A 33 -6.170 -7.342 -6.613 1.00 0.00 O ATOM 0 H GLY A 33 -8.135 -6.475 -3.044 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.194 -6.241 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.882 -5.081 -5.212 1.00 0.00 H new ATOM 446 N ARG A 34 -5.505 -7.749 -4.501 1.00 0.00 N ATOM 447 CA ARG A 34 -4.547 -8.763 -4.883 1.00 0.00 C ATOM 448 C ARG A 34 -5.010 -10.150 -4.452 1.00 0.00 C ATOM 449 O ARG A 34 -5.712 -10.847 -5.194 1.00 0.00 O ATOM 450 CB ARG A 34 -3.179 -8.472 -4.257 1.00 0.00 C ATOM 451 CG ARG A 34 -2.559 -7.143 -4.653 1.00 0.00 C ATOM 452 CD ARG A 34 -1.042 -7.233 -4.635 1.00 0.00 C ATOM 453 NE ARG A 34 -0.549 -8.336 -5.466 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.544 -8.326 -6.800 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.993 -7.272 -7.464 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.101 -9.382 -7.469 1.00 0.00 N ATOM 0 H ARG A 34 -5.556 -7.573 -3.498 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.464 -8.742 -5.970 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.280 -8.499 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.493 -9.272 -4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.900 -6.859 -5.649 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.890 -6.363 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.619 -6.294 -4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.699 -7.370 -3.610 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.187 -9.164 -4.994 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.346 -6.461 -6.955 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.986 -7.271 -8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.236 -10.201 -6.964 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.097 -9.375 -8.489 1.00 0.00 H new ATOM 470 N SER A 35 -4.580 -10.542 -3.257 1.00 0.00 N ATOM 471 CA SER A 35 -4.889 -11.843 -2.683 1.00 0.00 C ATOM 472 C SER A 35 -4.224 -12.930 -3.519 1.00 0.00 C ATOM 473 O SER A 35 -4.754 -14.031 -3.682 1.00 0.00 O ATOM 474 CB SER A 35 -6.404 -12.068 -2.580 1.00 0.00 C ATOM 475 OG SER A 35 -6.715 -13.001 -1.555 1.00 0.00 O ATOM 0 H SER A 35 -4.001 -9.957 -2.655 1.00 0.00 H new ATOM 0 HA SER A 35 -4.497 -11.883 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.902 -11.120 -2.376 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.786 -12.431 -3.534 1.00 0.00 H new ATOM 0 HG SER A 35 -7.686 -13.125 -1.509 1.00 0.00 H new ATOM 481 N ASP A 36 -3.053 -12.603 -4.059 1.00 0.00 N ATOM 482 CA ASP A 36 -2.303 -13.528 -4.884 1.00 0.00 C ATOM 483 C ASP A 36 -1.140 -14.094 -4.098 1.00 0.00 C ATOM 484 O ASP A 36 -0.703 -15.226 -4.320 1.00 0.00 O ATOM 485 CB ASP A 36 -1.797 -12.809 -6.131 1.00 0.00 C ATOM 486 CG ASP A 36 -0.434 -12.169 -5.957 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.318 -11.206 -5.173 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.524 -12.630 -6.606 1.00 0.00 O ATOM 0 H ASP A 36 -2.605 -11.695 -3.935 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.953 -14.349 -5.187 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.752 -13.520 -6.956 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.516 -12.040 -6.413 1.00 0.00 H new ATOM 493 N GLY A 37 -0.653 -13.278 -3.189 1.00 0.00 N ATOM 494 CA GLY A 37 0.467 -13.652 -2.356 1.00 0.00 C ATOM 495 C GLY A 37 1.234 -12.448 -1.849 1.00 0.00 C ATOM 496 O GLY A 37 1.529 -12.353 -0.652 1.00 0.00 O ATOM 0 H GLY A 37 -1.019 -12.344 -3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.107 -14.234 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.139 -14.296 -2.923 1.00 0.00 H new ATOM 500 N LYS A 38 1.569 -11.530 -2.748 1.00 0.00 N ATOM 501 CA LYS A 38 2.313 -10.342 -2.374 1.00 0.00 C ATOM 502 C LYS A 38 1.409 -9.295 -1.742 1.00 0.00 C ATOM 503 O LYS A 38 0.464 -8.827 -2.374 1.00 0.00 O ATOM 504 CB LYS A 38 2.947 -9.701 -3.599 1.00 0.00 C ATOM 505 CG LYS A 38 3.425 -10.668 -4.662 1.00 0.00 C ATOM 506 CD LYS A 38 4.667 -11.427 -4.221 1.00 0.00 C ATOM 507 CE LYS A 38 5.383 -12.073 -5.401 1.00 0.00 C ATOM 508 NZ LYS A 38 4.472 -12.940 -6.200 1.00 0.00 N ATOM 0 H LYS A 38 1.336 -11.589 -3.739 1.00 0.00 H new ATOM 0 HA LYS A 38 3.073 -10.662 -1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.223 -9.021 -4.049 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.794 -9.096 -3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.629 -11.376 -4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.641 -10.121 -5.580 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.348 -10.745 -3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.387 -12.196 -3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.799 -11.296 -6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.221 -12.667 -5.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.027 -13.477 -6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.978 -13.601 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.775 -12.348 -6.695 1.00 0.00 H new ATOM 522 N MET A 39 1.733 -8.870 -0.534 1.00 0.00 N ATOM 523 CA MET A 39 0.976 -7.819 0.106 1.00 0.00 C ATOM 524 C MET A 39 1.619 -6.501 -0.292 1.00 0.00 C ATOM 525 O MET A 39 2.826 -6.449 -0.519 1.00 0.00 O ATOM 526 CB MET A 39 0.958 -7.997 1.620 1.00 0.00 C ATOM 527 CG MET A 39 0.209 -9.245 2.074 1.00 0.00 C ATOM 528 SD MET A 39 0.301 -9.516 3.852 1.00 0.00 S ATOM 529 CE MET A 39 2.033 -9.935 4.042 1.00 0.00 C ATOM 0 H MET A 39 2.510 -9.235 0.017 1.00 0.00 H new ATOM 0 HA MET A 39 -0.065 -7.845 -0.215 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.984 -8.045 1.985 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.498 -7.120 2.076 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.837 -9.161 1.779 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.617 -10.114 1.558 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.184 -10.433 5.000 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.337 -10.602 3.235 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.633 -9.026 4.007 1.00 0.00 H new ATOM 539 N TRP A 40 0.825 -5.458 -0.434 1.00 0.00 N ATOM 540 CA TRP A 40 1.349 -4.173 -0.871 1.00 0.00 C ATOM 541 C TRP A 40 0.926 -3.023 0.043 1.00 0.00 C ATOM 542 O TRP A 40 0.418 -3.233 1.146 1.00 0.00 O ATOM 543 CB TRP A 40 0.871 -3.894 -2.303 1.00 0.00 C ATOM 544 CG TRP A 40 -0.620 -3.850 -2.408 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.500 -4.894 -2.312 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.413 -2.680 -2.568 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.786 -4.431 -2.411 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.757 -3.077 -2.565 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.113 -1.335 -2.718 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.796 -2.171 -2.697 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.142 -0.435 -2.850 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.469 -0.854 -2.835 1.00 0.00 C ATOM 0 H TRP A 40 -0.179 -5.471 -0.255 1.00 0.00 H new ATOM 0 HA TRP A 40 2.437 -4.231 -0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.285 -2.944 -2.643 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.257 -4.666 -2.969 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.222 -5.929 -2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.628 -5.006 -2.375 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.086 -1.000 -2.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.826 -2.495 -2.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.918 0.615 -2.967 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.256 -0.121 -2.935 1.00 0.00 H new ATOM 563 N CYS A 41 1.150 -1.813 -0.444 1.00 0.00 N ATOM 564 CA CYS A 41 0.825 -0.583 0.263 1.00 0.00 C ATOM 565 C CYS A 41 0.720 0.548 -0.749 1.00 0.00 C ATOM 566 O CYS A 41 1.477 0.578 -1.716 1.00 0.00 O ATOM 567 CB CYS A 41 1.927 -0.255 1.278 1.00 0.00 C ATOM 568 SG CYS A 41 3.594 -0.147 0.531 1.00 0.00 S ATOM 0 H CYS A 41 1.571 -1.655 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.120 -0.704 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.693 0.692 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.934 -1.019 2.055 1.00 0.00 H new ATOM 573 N ALA A 42 -0.200 1.478 -0.552 1.00 0.00 N ATOM 574 CA ALA A 42 -0.317 2.579 -1.496 1.00 0.00 C ATOM 575 C ALA A 42 0.768 3.596 -1.226 1.00 0.00 C ATOM 576 O ALA A 42 1.240 3.731 -0.095 1.00 0.00 O ATOM 577 CB ALA A 42 -1.678 3.243 -1.445 1.00 0.00 C ATOM 0 H ALA A 42 -0.858 1.496 0.227 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.201 2.167 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.713 4.058 -2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.449 2.511 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.853 3.639 -0.444 1.00 0.00 H new ATOM 583 N THR A 43 1.168 4.298 -2.261 1.00 0.00 N ATOM 584 CA THR A 43 2.205 5.293 -2.129 1.00 0.00 C ATOM 585 C THR A 43 1.589 6.687 -2.122 1.00 0.00 C ATOM 586 O THR A 43 2.284 7.700 -2.215 1.00 0.00 O ATOM 587 CB THR A 43 3.226 5.088 -3.244 1.00 0.00 C ATOM 588 OG1 THR A 43 2.654 5.307 -4.519 1.00 0.00 O ATOM 589 CG2 THR A 43 3.776 3.681 -3.234 1.00 0.00 C ATOM 0 H THR A 43 0.791 4.198 -3.203 1.00 0.00 H new ATOM 0 HA THR A 43 2.731 5.188 -1.180 1.00 0.00 H new ATOM 0 HB THR A 43 4.023 5.809 -3.060 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.362 5.327 -5.196 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.501 3.568 -4.040 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.263 3.488 -2.278 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.961 2.971 -3.376 1.00 0.00 H new ATOM 597 N THR A 44 0.271 6.710 -1.957 1.00 0.00 N ATOM 598 CA THR A 44 -0.498 7.938 -1.882 1.00 0.00 C ATOM 599 C THR A 44 -1.487 7.821 -0.723 1.00 0.00 C ATOM 600 O THR A 44 -1.938 6.716 -0.409 1.00 0.00 O ATOM 601 CB THR A 44 -1.245 8.195 -3.195 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.001 7.060 -3.580 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.335 8.549 -4.352 1.00 0.00 C ATOM 0 H THR A 44 -0.295 5.866 -1.871 1.00 0.00 H new ATOM 0 HA THR A 44 0.175 8.779 -1.715 1.00 0.00 H new ATOM 0 HB THR A 44 -1.890 9.049 -2.987 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.957 7.268 -3.520 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.933 8.717 -5.247 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.222 9.455 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.362 7.730 -4.530 1.00 0.00 H new ATOM 611 N ALA A 45 -1.813 8.941 -0.086 1.00 0.00 N ATOM 612 CA ALA A 45 -2.747 8.942 1.047 1.00 0.00 C ATOM 613 C ALA A 45 -4.084 8.311 0.670 1.00 0.00 C ATOM 614 O ALA A 45 -4.693 7.592 1.465 1.00 0.00 O ATOM 615 CB ALA A 45 -2.956 10.357 1.561 1.00 0.00 C ATOM 0 H ALA A 45 -1.448 9.861 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.306 8.339 1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.651 10.340 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.002 10.770 1.888 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.366 10.977 0.764 1.00 0.00 H new ATOM 621 N ASN A 46 -4.524 8.562 -0.551 1.00 0.00 N ATOM 622 CA ASN A 46 -5.766 7.994 -1.039 1.00 0.00 C ATOM 623 C ASN A 46 -5.495 7.245 -2.332 1.00 0.00 C ATOM 624 O ASN A 46 -5.153 7.843 -3.355 1.00 0.00 O ATOM 625 CB ASN A 46 -6.832 9.072 -1.245 1.00 0.00 C ATOM 626 CG ASN A 46 -8.195 8.473 -1.511 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.446 7.908 -2.574 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.077 8.570 -0.529 1.00 0.00 N ATOM 0 H ASN A 46 -4.038 9.156 -1.222 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.154 7.301 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.881 9.708 -0.361 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.546 9.710 -2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.008 8.167 -0.638 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.826 9.048 0.337 1.00 0.00 H new ATOM 635 N TYR A 47 -5.615 5.932 -2.269 1.00 0.00 N ATOM 636 CA TYR A 47 -5.350 5.078 -3.420 1.00 0.00 C ATOM 637 C TYR A 47 -6.490 5.118 -4.433 1.00 0.00 C ATOM 638 O TYR A 47 -6.258 5.009 -5.626 1.00 0.00 O ATOM 639 CB TYR A 47 -5.131 3.636 -2.967 1.00 0.00 C ATOM 640 CG TYR A 47 -4.618 2.730 -4.056 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.264 2.590 -4.274 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.489 2.015 -4.861 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.788 1.760 -5.260 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.018 1.180 -5.854 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.667 1.053 -6.047 1.00 0.00 C ATOM 646 OH TYR A 47 -3.195 0.225 -7.036 1.00 0.00 O ATOM 0 H TYR A 47 -5.896 5.427 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.450 5.458 -3.904 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.424 3.629 -2.137 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.072 3.237 -2.588 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.567 3.141 -3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.554 2.112 -4.709 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.724 1.663 -5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.710 0.630 -6.475 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.231 0.361 -7.144 1.00 0.00 H new ATOM 656 N ASP A 48 -7.716 5.246 -3.952 1.00 0.00 N ATOM 657 CA ASP A 48 -8.889 5.268 -4.829 1.00 0.00 C ATOM 658 C ASP A 48 -8.791 6.322 -5.933 1.00 0.00 C ATOM 659 O ASP A 48 -9.341 6.140 -7.022 1.00 0.00 O ATOM 660 CB ASP A 48 -10.158 5.492 -4.015 1.00 0.00 C ATOM 661 CG ASP A 48 -10.690 4.208 -3.423 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.023 3.292 -4.204 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.770 4.110 -2.182 1.00 0.00 O ATOM 0 H ASP A 48 -7.931 5.337 -2.959 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.927 4.294 -5.317 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.953 6.202 -3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.921 5.941 -4.651 1.00 0.00 H new ATOM 668 N ASP A 49 -8.111 7.428 -5.652 1.00 0.00 N ATOM 669 CA ASP A 49 -7.968 8.503 -6.626 1.00 0.00 C ATOM 670 C ASP A 49 -6.740 8.339 -7.530 1.00 0.00 C ATOM 671 O ASP A 49 -6.868 8.327 -8.752 1.00 0.00 O ATOM 672 CB ASP A 49 -7.885 9.855 -5.919 1.00 0.00 C ATOM 673 CG ASP A 49 -9.197 10.295 -5.315 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.217 10.309 -6.035 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.208 10.652 -4.123 1.00 0.00 O ATOM 0 H ASP A 49 -7.651 7.603 -4.759 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.854 8.456 -7.260 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.131 9.801 -5.133 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.550 10.609 -6.631 1.00 0.00 H new ATOM 680 N ASP A 50 -5.548 8.278 -6.934 1.00 0.00 N ATOM 681 CA ASP A 50 -4.300 8.194 -7.712 1.00 0.00 C ATOM 682 C ASP A 50 -3.877 6.775 -8.084 1.00 0.00 C ATOM 683 O ASP A 50 -3.087 6.602 -9.012 1.00 0.00 O ATOM 684 CB ASP A 50 -3.164 8.884 -6.963 1.00 0.00 C ATOM 685 CG ASP A 50 -3.078 10.352 -7.296 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.057 11.083 -7.041 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.033 10.777 -7.819 1.00 0.00 O ATOM 0 H ASP A 50 -5.415 8.285 -5.923 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.511 8.703 -8.652 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.312 8.764 -5.890 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.219 8.400 -7.211 1.00 0.00 H new ATOM 692 N ARG A 51 -4.402 5.780 -7.377 1.00 0.00 N ATOM 693 CA ARG A 51 -4.096 4.375 -7.627 1.00 0.00 C ATOM 694 C ARG A 51 -2.612 4.092 -7.840 1.00 0.00 C ATOM 695 O ARG A 51 -2.227 3.390 -8.779 1.00 0.00 O ATOM 696 CB ARG A 51 -4.916 3.882 -8.799 1.00 0.00 C ATOM 697 CG ARG A 51 -6.391 4.086 -8.558 1.00 0.00 C ATOM 698 CD ARG A 51 -7.177 2.852 -8.899 1.00 0.00 C ATOM 699 NE ARG A 51 -7.042 2.489 -10.307 1.00 0.00 N ATOM 700 CZ ARG A 51 -7.556 1.387 -10.843 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.204 0.513 -10.085 1.00 0.00 N ATOM 702 NH2 ARG A 51 -7.391 1.149 -12.133 1.00 0.00 N ATOM 0 H ARG A 51 -5.057 5.926 -6.609 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.365 3.827 -6.724 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.616 4.411 -9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.715 2.824 -8.967 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.558 4.349 -7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.747 4.924 -9.158 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.839 2.023 -8.277 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.229 3.016 -8.666 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.521 3.120 -10.916 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.310 0.685 -9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.597 -0.331 -10.502 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.871 1.810 -12.711 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -7.783 0.305 -12.550 1.00 0.00 H new ATOM 716 N LYS A 52 -1.787 4.596 -6.938 1.00 0.00 N ATOM 717 CA LYS A 52 -0.361 4.348 -6.999 1.00 0.00 C ATOM 718 C LYS A 52 0.006 3.410 -5.876 1.00 0.00 C ATOM 719 O LYS A 52 -0.218 3.704 -4.701 1.00 0.00 O ATOM 720 CB LYS A 52 0.442 5.650 -6.941 1.00 0.00 C ATOM 721 CG LYS A 52 0.306 6.478 -8.202 1.00 0.00 C ATOM 722 CD LYS A 52 0.884 7.870 -8.025 1.00 0.00 C ATOM 723 CE LYS A 52 0.673 8.714 -9.271 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.767 8.812 -9.640 1.00 0.00 N ATOM 0 H LYS A 52 -2.083 5.179 -6.155 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.110 3.885 -7.953 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.109 6.239 -6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.494 5.416 -6.777 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.815 5.975 -9.024 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.746 6.553 -8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.415 8.356 -7.170 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.949 7.799 -7.806 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.074 9.714 -9.104 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.232 8.281 -10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.872 9.437 -10.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.131 7.866 -9.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.305 9.201 -8.840 1.00 0.00 H new ATOM 738 N TRP A 53 0.492 2.242 -6.244 1.00 0.00 N ATOM 739 CA TRP A 53 0.799 1.223 -5.263 1.00 0.00 C ATOM 740 C TRP A 53 2.218 0.684 -5.359 1.00 0.00 C ATOM 741 O TRP A 53 2.974 0.992 -6.283 1.00 0.00 O ATOM 742 CB TRP A 53 -0.187 0.077 -5.428 1.00 0.00 C ATOM 743 CG TRP A 53 -0.040 -0.660 -6.711 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.315 -0.237 -7.978 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.442 -1.971 -6.819 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.028 -1.243 -8.871 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.438 -2.326 -8.175 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.872 -2.870 -5.874 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.860 -3.578 -8.608 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.292 -4.115 -6.287 1.00 0.00 C ATOM 751 CH2 TRP A 53 1.283 -4.463 -7.650 1.00 0.00 C ATOM 0 H TRP A 53 0.682 1.976 -7.210 1.00 0.00 H new ATOM 0 HA TRP A 53 0.715 1.690 -4.282 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.059 -0.622 -4.601 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.201 0.470 -5.359 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.699 0.738 -8.240 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.143 -1.191 -9.883 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.881 -2.606 -4.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.855 -3.842 -9.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.632 -4.833 -5.555 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.616 -5.446 -7.948 1.00 0.00 H new ATOM 762 N GLY A 54 2.532 -0.142 -4.373 1.00 0.00 N ATOM 763 CA GLY A 54 3.818 -0.792 -4.259 1.00 0.00 C ATOM 764 C GLY A 54 3.745 -1.878 -3.214 1.00 0.00 C ATOM 765 O GLY A 54 3.146 -1.681 -2.167 1.00 0.00 O ATOM 0 H GLY A 54 1.886 -0.380 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.109 -1.217 -5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.582 -0.064 -3.988 1.00 0.00 H new ATOM 769 N PHE A 55 4.347 -3.019 -3.484 1.00 0.00 N ATOM 770 CA PHE A 55 4.351 -4.128 -2.555 1.00 0.00 C ATOM 771 C PHE A 55 4.935 -3.709 -1.203 1.00 0.00 C ATOM 772 O PHE A 55 5.741 -2.781 -1.113 1.00 0.00 O ATOM 773 CB PHE A 55 5.156 -5.294 -3.126 1.00 0.00 C ATOM 774 CG PHE A 55 4.486 -6.032 -4.256 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.115 -6.201 -4.273 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.238 -6.606 -5.271 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.502 -6.928 -5.279 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.633 -7.326 -6.285 1.00 0.00 C ATOM 779 CZ PHE A 55 3.262 -7.490 -6.288 1.00 0.00 C ATOM 0 H PHE A 55 4.847 -3.202 -4.354 1.00 0.00 H new ATOM 0 HA PHE A 55 3.319 -4.444 -2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.117 -4.917 -3.476 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.365 -6.001 -2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.514 -5.760 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.312 -6.489 -5.269 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.430 -7.056 -5.276 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.232 -7.759 -7.073 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.785 -8.055 -7.075 1.00 0.00 H new ATOM 789 N CYS A 56 4.515 -4.407 -0.160 1.00 0.00 N ATOM 790 CA CYS A 56 4.970 -4.135 1.196 1.00 0.00 C ATOM 791 C CYS A 56 6.437 -4.510 1.344 1.00 0.00 C ATOM 792 O CYS A 56 6.893 -5.478 0.732 1.00 0.00 O ATOM 793 CB CYS A 56 4.128 -4.950 2.181 1.00 0.00 C ATOM 794 SG CYS A 56 4.233 -4.388 3.909 1.00 0.00 S ATOM 0 H CYS A 56 3.850 -5.177 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 56 4.858 -3.071 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.086 -4.915 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.442 -5.993 2.132 1.00 0.00 H new ATOM 799 N PRO A 57 7.206 -3.764 2.161 1.00 0.00 N ATOM 800 CA PRO A 57 8.620 -4.053 2.378 1.00 0.00 C ATOM 801 C PRO A 57 8.817 -5.273 3.268 1.00 0.00 C ATOM 802 O PRO A 57 7.932 -6.131 3.368 1.00 0.00 O ATOM 803 CB PRO A 57 9.127 -2.786 3.054 1.00 0.00 C ATOM 804 CG PRO A 57 7.964 -2.389 3.858 1.00 0.00 C ATOM 805 CD PRO A 57 6.781 -2.593 2.949 1.00 0.00 C ATOM 0 HA PRO A 57 9.151 -4.293 1.457 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.005 -2.975 3.671 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.405 -2.020 2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.880 -2.996 4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.041 -1.350 4.180 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.865 -2.786 3.507 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.594 -1.723 2.320 1.00 0.00 H new ATOM 813 N ASP A 58 9.982 -5.344 3.901 1.00 0.00 N ATOM 814 CA ASP A 58 10.344 -6.457 4.779 1.00 0.00 C ATOM 815 C ASP A 58 10.359 -7.771 3.984 1.00 0.00 C ATOM 816 O ASP A 58 10.426 -8.872 4.536 1.00 0.00 O ATOM 817 CB ASP A 58 9.374 -6.510 5.960 1.00 0.00 C ATOM 818 CG ASP A 58 9.725 -7.559 6.989 1.00 0.00 C ATOM 819 OD1 ASP A 58 10.799 -7.443 7.610 1.00 0.00 O ATOM 820 OD2 ASP A 58 8.917 -8.485 7.197 1.00 0.00 O ATOM 0 H ASP A 58 10.706 -4.630 3.821 1.00 0.00 H new ATOM 0 HA ASP A 58 11.348 -6.308 5.177 1.00 0.00 H new ATOM 0 HB2 ASP A 58 9.351 -5.533 6.443 1.00 0.00 H new ATOM 0 HB3 ASP A 58 8.369 -6.704 5.585 1.00 0.00 H new ATOM 825 N GLN A 59 10.314 -7.616 2.669 1.00 0.00 N ATOM 826 CA GLN A 59 10.331 -8.725 1.721 1.00 0.00 C ATOM 827 C GLN A 59 11.088 -8.293 0.472 1.00 0.00 C ATOM 828 O GLN A 59 11.672 -7.207 0.441 1.00 0.00 O ATOM 829 CB GLN A 59 8.908 -9.140 1.325 1.00 0.00 C ATOM 830 CG GLN A 59 8.009 -9.497 2.491 1.00 0.00 C ATOM 831 CD GLN A 59 6.636 -9.951 2.046 1.00 0.00 C ATOM 832 OE1 GLN A 59 6.502 -10.939 1.322 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.609 -9.234 2.470 1.00 0.00 N ATOM 0 H GLN A 59 10.264 -6.701 2.221 1.00 0.00 H new ATOM 0 HA GLN A 59 10.819 -9.578 2.193 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.449 -8.326 0.765 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.967 -9.996 0.653 1.00 0.00 H new ATOM 0 HG2 GLN A 59 8.477 -10.287 3.078 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.907 -8.631 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 59 5.766 -8.423 3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.660 -9.492 2.199 1.00 0.00 H new ATOM 842 N GLY A 60 11.068 -9.127 -0.559 1.00 0.00 N ATOM 843 CA GLY A 60 11.749 -8.786 -1.795 1.00 0.00 C ATOM 844 C GLY A 60 12.946 -9.670 -2.058 1.00 0.00 C ATOM 845 O GLY A 60 13.387 -10.366 -1.123 1.00 0.00 O ATOM 0 H GLY A 60 10.595 -10.031 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.050 -8.870 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.072 -7.746 -1.753 1.00 0.00 H new TER 849 GLY A 60