USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=17 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 24 ASN : amide:sc= 0 X(o=0.12,f=0.12) USER MOD Set 1.2: A 26 TYR OH : rot 3:sc= 0.12 USER MOD Set 2.1: A 9 ASN :FLIP amide:sc= -0.105 F(o=-2.3,f=1.1) USER MOD Set 2.2: A 10 SER OG : rot 85:sc= 0.9 USER MOD Set 2.3: A 43 THR OG1 : rot -155:sc= 0.349 USER MOD Set 3.1: A 1 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -92:sc= 0.862 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -0.623 (180deg=-1.63!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 168:sc= 0.232! 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+ -160:sc= -0.134 (180deg=-0.499) USER MOD Single : A 39 MET CE :methyl 160:sc= -0.129 (180deg=-0.591) USER MOD Single : A 44 THR OG1 : rot 116:sc= 0.817 USER MOD Single : A 46 ASN : amide:sc= 0.291 K(o=0.29,f=-5!) USER MOD Single : A 47 TYR OH : rot 27:sc= 1.82 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.178 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.506 5.642 0.800 1.00 0.00 N ATOM 2 CA SER A 1 17.288 4.825 0.616 1.00 0.00 C ATOM 3 C SER A 1 16.466 4.784 1.898 1.00 0.00 C ATOM 4 O SER A 1 16.967 4.409 2.962 1.00 0.00 O ATOM 5 CB SER A 1 17.709 3.414 0.198 1.00 0.00 C ATOM 6 OG SER A 1 16.583 2.605 -0.092 1.00 0.00 O ATOM 0 H1 SER A 1 19.051 5.657 -0.085 1.00 0.00 H new ATOM 0 H2 SER A 1 18.237 6.613 1.057 1.00 0.00 H new ATOM 0 H3 SER A 1 19.088 5.232 1.558 1.00 0.00 H new ATOM 0 HA SER A 1 16.662 5.268 -0.159 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.355 3.470 -0.678 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.293 2.955 0.996 1.00 0.00 H new ATOM 0 HG SER A 1 16.883 1.711 -0.358 1.00 0.00 H new ATOM 12 N TRP A 2 15.202 5.166 1.792 1.00 0.00 N ATOM 13 CA TRP A 2 14.299 5.171 2.934 1.00 0.00 C ATOM 14 C TRP A 2 13.448 3.899 2.955 1.00 0.00 C ATOM 15 O TRP A 2 13.952 2.804 2.695 1.00 0.00 O ATOM 16 CB TRP A 2 13.414 6.427 2.903 1.00 0.00 C ATOM 17 CG TRP A 2 12.822 6.742 1.554 1.00 0.00 C ATOM 18 CD1 TRP A 2 12.021 5.940 0.789 1.00 0.00 C ATOM 19 CD2 TRP A 2 12.987 7.958 0.813 1.00 0.00 C ATOM 20 NE1 TRP A 2 11.686 6.579 -0.377 1.00 0.00 N ATOM 21 CE2 TRP A 2 12.264 7.819 -0.387 1.00 0.00 C ATOM 22 CE3 TRP A 2 13.676 9.149 1.044 1.00 0.00 C ATOM 23 CZ2 TRP A 2 12.207 8.828 -1.344 1.00 0.00 C ATOM 24 CZ3 TRP A 2 13.621 10.148 0.093 1.00 0.00 C ATOM 25 CH2 TRP A 2 12.892 9.981 -1.089 1.00 0.00 C ATOM 0 H TRP A 2 14.776 5.479 0.920 1.00 0.00 H new ATOM 0 HA TRP A 2 14.891 5.191 3.849 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.603 6.303 3.621 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.005 7.281 3.234 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.699 4.946 1.064 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.100 6.192 -1.117 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.243 9.287 1.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.641 8.703 -2.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.150 11.074 0.264 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.871 10.781 -1.815 1.00 0.00 H new ATOM 36 N MET A 3 12.162 4.048 3.247 1.00 0.00 N ATOM 37 CA MET A 3 11.248 2.916 3.275 1.00 0.00 C ATOM 38 C MET A 3 10.636 2.717 1.893 1.00 0.00 C ATOM 39 O MET A 3 9.444 2.938 1.696 1.00 0.00 O ATOM 40 CB MET A 3 10.146 3.144 4.315 1.00 0.00 C ATOM 41 CG MET A 3 10.679 3.346 5.724 1.00 0.00 C ATOM 42 SD MET A 3 9.379 3.735 6.911 1.00 0.00 S ATOM 43 CE MET A 3 10.334 3.918 8.417 1.00 0.00 C ATOM 0 H MET A 3 11.729 4.945 3.468 1.00 0.00 H new ATOM 0 HA MET A 3 11.802 2.020 3.553 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.560 4.017 4.027 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.469 2.290 4.309 1.00 0.00 H new ATOM 0 HG2 MET A 3 11.199 2.443 6.044 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.413 4.152 5.718 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.667 4.161 9.244 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.855 2.985 8.633 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.062 4.720 8.291 1.00 0.00 H new ATOM 53 N SER A 4 11.464 2.322 0.934 1.00 0.00 N ATOM 54 CA SER A 4 11.007 2.118 -0.436 1.00 0.00 C ATOM 55 C SER A 4 10.111 0.884 -0.535 1.00 0.00 C ATOM 56 O SER A 4 10.104 0.034 0.362 1.00 0.00 O ATOM 57 CB SER A 4 12.208 1.969 -1.369 1.00 0.00 C ATOM 58 OG SER A 4 13.229 2.900 -1.037 1.00 0.00 O ATOM 0 H SER A 4 12.456 2.136 1.079 1.00 0.00 H new ATOM 0 HA SER A 4 10.424 2.988 -0.736 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.601 0.954 -1.303 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.893 2.122 -2.401 1.00 0.00 H new ATOM 0 HG SER A 4 13.988 2.785 -1.646 1.00 0.00 H new ATOM 64 N THR A 5 9.353 0.797 -1.620 1.00 0.00 N ATOM 65 CA THR A 5 8.444 -0.310 -1.837 1.00 0.00 C ATOM 66 C THR A 5 8.928 -1.256 -2.932 1.00 0.00 C ATOM 67 O THR A 5 9.900 -0.981 -3.644 1.00 0.00 O ATOM 68 CB THR A 5 7.072 0.242 -2.225 1.00 0.00 C ATOM 69 OG1 THR A 5 7.190 1.253 -3.215 1.00 0.00 O ATOM 70 CG2 THR A 5 6.308 0.822 -1.064 1.00 0.00 C ATOM 0 H THR A 5 9.354 1.490 -2.368 1.00 0.00 H new ATOM 0 HA THR A 5 8.391 -0.880 -0.910 1.00 0.00 H new ATOM 0 HB THR A 5 6.520 -0.617 -2.607 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.260 2.129 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.345 1.195 -1.412 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.148 0.050 -0.312 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.878 1.642 -0.627 1.00 0.00 H new ATOM 78 N VAL A 6 8.194 -2.350 -3.078 1.00 0.00 N ATOM 79 CA VAL A 6 8.447 -3.350 -4.105 1.00 0.00 C ATOM 80 C VAL A 6 7.231 -3.360 -5.001 1.00 0.00 C ATOM 81 O VAL A 6 6.386 -2.478 -4.872 1.00 0.00 O ATOM 82 CB VAL A 6 8.639 -4.774 -3.524 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.820 -5.478 -4.178 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.786 -4.746 -2.010 1.00 0.00 C ATOM 0 H VAL A 6 7.398 -2.570 -2.480 1.00 0.00 H new ATOM 0 HA VAL A 6 9.367 -3.093 -4.630 1.00 0.00 H new ATOM 0 HB VAL A 6 7.739 -5.345 -3.753 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.931 -6.475 -3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.646 -5.560 -5.251 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.729 -4.904 -4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.919 -5.762 -1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.654 -4.145 -1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.891 -4.311 -1.565 1.00 0.00 H new ATOM 94 N GLY A 7 7.134 -4.359 -5.864 1.00 0.00 N ATOM 95 CA GLY A 7 5.983 -4.496 -6.755 1.00 0.00 C ATOM 96 C GLY A 7 5.459 -3.166 -7.257 1.00 0.00 C ATOM 97 O GLY A 7 6.214 -2.369 -7.819 1.00 0.00 O ATOM 0 H GLY A 7 7.837 -5.090 -5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.263 -5.115 -7.608 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.184 -5.020 -6.229 1.00 0.00 H new ATOM 101 N GLY A 8 4.174 -2.928 -6.983 1.00 0.00 N ATOM 102 CA GLY A 8 3.502 -1.681 -7.329 1.00 0.00 C ATOM 103 C GLY A 8 3.943 -1.038 -8.627 1.00 0.00 C ATOM 104 O GLY A 8 4.209 -1.714 -9.620 1.00 0.00 O ATOM 0 H GLY A 8 3.570 -3.602 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.430 -1.870 -7.384 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.659 -0.968 -6.520 1.00 0.00 H new ATOM 108 N ASN A 9 4.023 0.284 -8.603 1.00 0.00 N ATOM 109 CA ASN A 9 4.451 1.055 -9.763 1.00 0.00 C ATOM 110 C ASN A 9 5.232 2.283 -9.319 1.00 0.00 C ATOM 111 O ASN A 9 5.704 3.067 -10.144 1.00 0.00 O ATOM 112 CB ASN A 9 3.271 1.438 -10.686 1.00 0.00 C ATOM 113 CG ASN A 9 2.129 2.199 -10.030 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.258 2.509 -8.765 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.129 2.505 -10.679 1.00 0.00 N flip ATOM 0 H ASN A 9 3.795 0.850 -7.786 1.00 0.00 H new ATOM 0 HA ASN A 9 5.108 0.419 -10.357 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.659 2.042 -11.507 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.868 0.525 -11.125 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.061 2.247 -11.664 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.368 3.016 -10.232 1.00 0.00 H new ATOM 122 N SER A 10 5.373 2.431 -8.005 1.00 0.00 N ATOM 123 CA SER A 10 6.101 3.539 -7.426 1.00 0.00 C ATOM 124 C SER A 10 7.567 3.151 -7.229 1.00 0.00 C ATOM 125 O SER A 10 8.458 3.730 -7.853 1.00 0.00 O ATOM 126 CB SER A 10 5.460 3.912 -6.092 1.00 0.00 C ATOM 127 OG SER A 10 4.045 3.970 -6.216 1.00 0.00 O ATOM 0 H SER A 10 4.984 1.784 -7.319 1.00 0.00 H new ATOM 0 HA SER A 10 6.062 4.399 -8.095 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.734 3.179 -5.333 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.841 4.877 -5.756 1.00 0.00 H new ATOM 0 HG SER A 10 3.670 3.071 -6.106 1.00 0.00 H new ATOM 133 N GLY A 11 7.807 2.162 -6.372 1.00 0.00 N ATOM 134 CA GLY A 11 9.163 1.702 -6.120 1.00 0.00 C ATOM 135 C GLY A 11 9.934 2.609 -5.180 1.00 0.00 C ATOM 136 O GLY A 11 10.157 2.271 -4.018 1.00 0.00 O ATOM 0 H GLY A 11 7.085 1.670 -5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.127 0.698 -5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.698 1.631 -7.067 1.00 0.00 H new ATOM 140 N GLY A 12 10.350 3.762 -5.689 1.00 0.00 N ATOM 141 CA GLY A 12 11.107 4.707 -4.889 1.00 0.00 C ATOM 142 C GLY A 12 10.258 5.446 -3.874 1.00 0.00 C ATOM 143 O GLY A 12 10.788 6.112 -2.984 1.00 0.00 O ATOM 0 H GLY A 12 10.175 4.061 -6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.904 4.176 -4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.585 5.431 -5.549 1.00 0.00 H new ATOM 147 N ALA A 13 8.942 5.332 -4.000 1.00 0.00 N ATOM 148 CA ALA A 13 8.038 6.000 -3.079 1.00 0.00 C ATOM 149 C ALA A 13 7.657 5.085 -1.921 1.00 0.00 C ATOM 150 O ALA A 13 7.454 3.883 -2.104 1.00 0.00 O ATOM 151 CB ALA A 13 6.797 6.488 -3.812 1.00 0.00 C ATOM 0 H ALA A 13 8.481 4.786 -4.728 1.00 0.00 H new ATOM 0 HA ALA A 13 8.556 6.864 -2.663 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.131 6.986 -3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.088 7.190 -4.594 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.282 5.639 -4.261 1.00 0.00 H new ATOM 157 N PRO A 14 7.565 5.652 -0.706 1.00 0.00 N ATOM 158 CA PRO A 14 7.215 4.900 0.497 1.00 0.00 C ATOM 159 C PRO A 14 5.703 4.814 0.699 1.00 0.00 C ATOM 160 O PRO A 14 4.941 5.525 0.046 1.00 0.00 O ATOM 161 CB PRO A 14 7.860 5.729 1.609 1.00 0.00 C ATOM 162 CG PRO A 14 7.869 7.137 1.101 1.00 0.00 C ATOM 163 CD PRO A 14 7.800 7.077 -0.408 1.00 0.00 C ATOM 0 HA PRO A 14 7.555 3.865 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.294 5.650 2.537 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.871 5.382 1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.022 7.694 1.501 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.772 7.655 1.423 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.995 7.702 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.725 7.431 -0.863 1.00 0.00 H new ATOM 171 N CYS A 15 5.264 3.954 1.608 1.00 0.00 N ATOM 172 CA CYS A 15 3.839 3.810 1.875 1.00 0.00 C ATOM 173 C CYS A 15 3.353 4.938 2.785 1.00 0.00 C ATOM 174 O CYS A 15 4.035 5.306 3.741 1.00 0.00 O ATOM 175 CB CYS A 15 3.537 2.468 2.556 1.00 0.00 C ATOM 176 SG CYS A 15 4.674 1.107 2.121 1.00 0.00 S ATOM 0 H CYS A 15 5.867 3.351 2.168 1.00 0.00 H new ATOM 0 HA CYS A 15 3.320 3.852 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.564 2.612 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.521 2.168 2.299 1.00 0.00 H new ATOM 181 N VAL A 16 2.170 5.467 2.508 1.00 0.00 N ATOM 182 CA VAL A 16 1.603 6.528 3.331 1.00 0.00 C ATOM 183 C VAL A 16 0.450 5.974 4.159 1.00 0.00 C ATOM 184 O VAL A 16 -0.581 5.586 3.610 1.00 0.00 O ATOM 185 CB VAL A 16 1.101 7.719 2.482 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.510 8.807 3.370 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.224 8.285 1.629 1.00 0.00 C ATOM 0 H VAL A 16 1.585 5.181 1.723 1.00 0.00 H new ATOM 0 HA VAL A 16 2.395 6.896 3.983 1.00 0.00 H new ATOM 0 HB VAL A 16 0.317 7.352 1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.164 9.634 2.750 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.329 8.400 3.934 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.272 9.166 4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.848 9.122 1.040 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.032 8.630 2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.599 7.510 0.960 1.00 0.00 H new ATOM 197 N PHE A 17 0.633 5.914 5.473 1.00 0.00 N ATOM 198 CA PHE A 17 -0.389 5.382 6.362 1.00 0.00 C ATOM 199 C PHE A 17 -0.938 6.465 7.274 1.00 0.00 C ATOM 200 O PHE A 17 -0.200 7.339 7.727 1.00 0.00 O ATOM 201 CB PHE A 17 0.185 4.253 7.216 1.00 0.00 C ATOM 202 CG PHE A 17 0.579 3.027 6.448 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.178 2.840 5.139 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.367 2.068 7.045 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.562 1.713 4.437 1.00 0.00 C ATOM 206 CE2 PHE A 17 1.762 0.941 6.355 1.00 0.00 C ATOM 207 CZ PHE A 17 1.361 0.755 5.046 1.00 0.00 C ATOM 0 H PHE A 17 1.481 6.228 5.945 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.199 4.998 5.742 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.058 4.627 7.750 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.553 3.973 7.968 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.442 3.583 4.659 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.681 2.201 8.070 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.240 1.578 3.415 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.385 0.203 6.838 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.666 -0.127 4.502 1.00 0.00 H new ATOM 217 N PRO A 18 -2.244 6.411 7.568 1.00 0.00 N ATOM 218 CA PRO A 18 -3.143 5.391 7.048 1.00 0.00 C ATOM 219 C PRO A 18 -3.697 5.768 5.682 1.00 0.00 C ATOM 220 O PRO A 18 -4.097 6.916 5.462 1.00 0.00 O ATOM 221 CB PRO A 18 -4.279 5.349 8.085 1.00 0.00 C ATOM 222 CG PRO A 18 -3.998 6.457 9.060 1.00 0.00 C ATOM 223 CD PRO A 18 -2.963 7.347 8.426 1.00 0.00 C ATOM 0 HA PRO A 18 -2.639 4.434 6.909 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.248 5.488 7.606 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.309 4.384 8.591 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.907 7.018 9.280 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.635 6.056 10.006 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.416 8.158 7.856 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.309 7.805 9.168 1.00 0.00 H new ATOM 231 N PHE A 19 -3.744 4.804 4.771 1.00 0.00 N ATOM 232 CA PHE A 19 -4.286 5.074 3.445 1.00 0.00 C ATOM 233 C PHE A 19 -5.691 4.507 3.348 1.00 0.00 C ATOM 234 O PHE A 19 -6.215 3.967 4.318 1.00 0.00 O ATOM 235 CB PHE A 19 -3.396 4.537 2.306 1.00 0.00 C ATOM 236 CG PHE A 19 -3.269 3.038 2.209 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.376 2.348 3.008 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.020 2.323 1.287 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.230 0.979 2.890 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.882 0.952 1.170 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.983 0.281 1.972 1.00 0.00 C ATOM 0 H PHE A 19 -3.421 3.848 4.920 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.314 6.156 3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.789 4.909 1.360 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.398 4.958 2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.785 2.886 3.734 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.722 2.844 0.652 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.525 0.456 3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.477 0.408 0.452 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.870 -0.789 1.880 1.00 0.00 H new ATOM 251 N THR A 20 -6.316 4.637 2.195 1.00 0.00 N ATOM 252 CA THR A 20 -7.665 4.133 2.036 1.00 0.00 C ATOM 253 C THR A 20 -7.830 3.373 0.729 1.00 0.00 C ATOM 254 O THR A 20 -7.537 3.895 -0.348 1.00 0.00 O ATOM 255 CB THR A 20 -8.659 5.298 2.091 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.454 6.070 3.262 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.109 4.870 2.082 1.00 0.00 C ATOM 0 H THR A 20 -5.919 5.080 1.366 1.00 0.00 H new ATOM 0 HA THR A 20 -7.864 3.438 2.852 1.00 0.00 H new ATOM 0 HB THR A 20 -8.468 5.874 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.095 6.811 3.282 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.749 5.752 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.318 4.312 1.169 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.307 4.237 2.947 1.00 0.00 H new ATOM 265 N PHE A 21 -8.316 2.146 0.847 1.00 0.00 N ATOM 266 CA PHE A 21 -8.562 1.287 -0.305 1.00 0.00 C ATOM 267 C PHE A 21 -9.934 0.652 -0.142 1.00 0.00 C ATOM 268 O PHE A 21 -10.298 0.251 0.962 1.00 0.00 O ATOM 269 CB PHE A 21 -7.481 0.207 -0.412 1.00 0.00 C ATOM 270 CG PHE A 21 -7.399 -0.482 -1.750 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.849 0.111 -2.921 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.834 -1.737 -1.830 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.731 -0.550 -4.133 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.725 -2.404 -3.031 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.169 -1.809 -4.187 1.00 0.00 C ATOM 0 H PHE A 21 -8.551 1.717 1.742 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.531 1.877 -1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.514 0.659 -0.193 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.662 -0.545 0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.294 1.094 -2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.468 -2.209 -0.930 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.080 -0.078 -5.039 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.291 -3.393 -3.063 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.079 -2.324 -5.132 1.00 0.00 H new ATOM 285 N LEU A 22 -10.654 0.528 -1.248 1.00 0.00 N ATOM 286 CA LEU A 22 -11.963 -0.071 -1.313 1.00 0.00 C ATOM 287 C LEU A 22 -12.872 0.307 -0.140 1.00 0.00 C ATOM 288 O LEU A 22 -13.651 -0.514 0.346 1.00 0.00 O ATOM 289 CB LEU A 22 -11.742 -1.549 -1.404 1.00 0.00 C ATOM 290 CG LEU A 22 -11.027 -2.037 -2.670 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.829 -0.950 -3.710 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.741 -2.721 -2.299 1.00 0.00 C ATOM 0 H LEU A 22 -10.322 0.857 -2.155 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.500 0.306 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.163 -1.865 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.709 -2.047 -1.340 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.679 -2.764 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.317 -1.366 -4.578 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.799 -0.557 -4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.228 -0.146 -3.286 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.238 -3.065 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.096 -2.020 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.955 -3.574 -1.656 1.00 0.00 H new ATOM 304 N GLY A 23 -12.786 1.562 0.289 1.00 0.00 N ATOM 305 CA GLY A 23 -13.624 2.042 1.374 1.00 0.00 C ATOM 306 C GLY A 23 -13.093 1.751 2.772 1.00 0.00 C ATOM 307 O GLY A 23 -13.726 2.131 3.757 1.00 0.00 O ATOM 0 H GLY A 23 -12.148 2.258 -0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.751 3.119 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.612 1.593 1.276 1.00 0.00 H new ATOM 311 N ASN A 24 -11.954 1.070 2.889 1.00 0.00 N ATOM 312 CA ASN A 24 -11.400 0.748 4.199 1.00 0.00 C ATOM 313 C ASN A 24 -10.165 1.580 4.494 1.00 0.00 C ATOM 314 O ASN A 24 -9.472 2.031 3.581 1.00 0.00 O ATOM 315 CB ASN A 24 -11.037 -0.733 4.259 1.00 0.00 C ATOM 316 CG ASN A 24 -12.228 -1.620 3.988 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.173 -1.672 4.776 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.198 -2.310 2.860 1.00 0.00 N ATOM 0 H ASN A 24 -11.403 0.734 2.099 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.158 0.975 4.949 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.255 -0.944 3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.628 -0.966 5.242 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.980 -2.917 2.612 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.393 -2.235 2.238 1.00 0.00 H new ATOM 325 N LYS A 25 -9.882 1.771 5.774 1.00 0.00 N ATOM 326 CA LYS A 25 -8.736 2.522 6.214 1.00 0.00 C ATOM 327 C LYS A 25 -7.588 1.563 6.487 1.00 0.00 C ATOM 328 O LYS A 25 -7.757 0.590 7.224 1.00 0.00 O ATOM 329 CB LYS A 25 -9.121 3.258 7.485 1.00 0.00 C ATOM 330 CG LYS A 25 -10.330 4.173 7.328 1.00 0.00 C ATOM 331 CD LYS A 25 -10.929 4.564 8.676 1.00 0.00 C ATOM 332 CE LYS A 25 -10.248 5.781 9.296 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.795 5.572 9.529 1.00 0.00 N ATOM 0 H LYS A 25 -10.452 1.402 6.536 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.421 3.236 5.454 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.330 2.528 8.267 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.270 3.851 7.821 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.036 5.073 6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.088 3.672 6.726 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.991 4.773 8.549 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.850 3.721 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.386 6.642 8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.732 6.020 10.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.473 6.197 10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.625 4.581 9.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.269 5.791 8.659 1.00 0.00 H new ATOM 347 N TYR A 26 -6.433 1.802 5.881 1.00 0.00 N ATOM 348 CA TYR A 26 -5.309 0.915 6.060 1.00 0.00 C ATOM 349 C TYR A 26 -4.173 1.590 6.795 1.00 0.00 C ATOM 350 O TYR A 26 -3.525 2.496 6.285 1.00 0.00 O ATOM 351 CB TYR A 26 -4.829 0.402 4.716 1.00 0.00 C ATOM 352 CG TYR A 26 -5.883 -0.338 3.937 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.936 0.335 3.352 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.827 -1.710 3.797 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.900 -0.339 2.646 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.787 -2.392 3.087 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.826 -1.702 2.514 1.00 0.00 C ATOM 358 OH TYR A 26 -8.793 -2.375 1.803 1.00 0.00 O ATOM 0 H TYR A 26 -6.258 2.598 5.267 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.644 0.075 6.669 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.475 1.244 4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.976 -0.258 4.873 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.002 1.408 3.451 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.015 -2.257 4.253 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.717 0.204 2.194 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.724 -3.465 2.981 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.424 -1.731 1.419 1.00 0.00 H new ATOM 368 N GLU A 27 -3.945 1.120 7.997 1.00 0.00 N ATOM 369 CA GLU A 27 -2.894 1.636 8.851 1.00 0.00 C ATOM 370 C GLU A 27 -1.633 0.790 8.740 1.00 0.00 C ATOM 371 O GLU A 27 -0.579 1.144 9.270 1.00 0.00 O ATOM 372 CB GLU A 27 -3.393 1.655 10.287 1.00 0.00 C ATOM 373 CG GLU A 27 -4.502 2.666 10.536 1.00 0.00 C ATOM 374 CD GLU A 27 -5.145 2.511 11.895 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.824 1.535 12.597 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.991 3.350 12.253 1.00 0.00 O ATOM 0 H GLU A 27 -4.485 0.363 8.417 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.641 2.647 8.533 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.754 0.661 10.550 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.557 1.876 10.950 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.096 3.673 10.445 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.264 2.559 9.765 1.00 0.00 H new ATOM 383 N SER A 28 -1.762 -0.326 8.050 1.00 0.00 N ATOM 384 CA SER A 28 -0.675 -1.248 7.841 1.00 0.00 C ATOM 385 C SER A 28 -0.697 -1.694 6.386 1.00 0.00 C ATOM 386 O SER A 28 -1.497 -1.178 5.601 1.00 0.00 O ATOM 387 CB SER A 28 -0.863 -2.437 8.777 1.00 0.00 C ATOM 388 OG SER A 28 -2.223 -2.856 8.800 1.00 0.00 O ATOM 0 H SER A 28 -2.638 -0.617 7.615 1.00 0.00 H new ATOM 0 HA SER A 28 0.287 -0.781 8.053 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.229 -3.263 8.454 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.545 -2.166 9.784 1.00 0.00 H new ATOM 0 HG SER A 28 -2.320 -3.621 9.405 1.00 0.00 H new ATOM 394 N CYS A 29 0.134 -2.660 6.015 1.00 0.00 N ATOM 395 CA CYS A 29 0.118 -3.142 4.648 1.00 0.00 C ATOM 396 C CYS A 29 -1.176 -3.898 4.402 1.00 0.00 C ATOM 397 O CYS A 29 -1.927 -4.198 5.331 1.00 0.00 O ATOM 398 CB CYS A 29 1.319 -4.034 4.337 1.00 0.00 C ATOM 399 SG CYS A 29 2.910 -3.136 4.229 1.00 0.00 S ATOM 0 H CYS A 29 0.811 -3.114 6.628 1.00 0.00 H new ATOM 0 HA CYS A 29 0.181 -2.280 3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.398 -4.800 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.140 -4.549 3.393 1.00 0.00 H new ATOM 404 N THR A 30 -1.440 -4.194 3.155 1.00 0.00 N ATOM 405 CA THR A 30 -2.659 -4.897 2.793 1.00 0.00 C ATOM 406 C THR A 30 -2.409 -5.844 1.639 1.00 0.00 C ATOM 407 O THR A 30 -1.405 -5.755 0.941 1.00 0.00 O ATOM 408 CB THR A 30 -3.754 -3.899 2.378 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.967 -4.576 2.116 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.388 -3.120 1.130 1.00 0.00 C ATOM 0 H THR A 30 -0.832 -3.962 2.369 1.00 0.00 H new ATOM 0 HA THR A 30 -2.985 -5.462 3.666 1.00 0.00 H new ATOM 0 HB THR A 30 -3.861 -3.206 3.212 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.697 -3.926 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.195 -2.431 0.882 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.472 -2.557 1.308 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.234 -3.811 0.302 1.00 0.00 H new ATOM 418 N SER A 31 -3.366 -6.710 1.410 1.00 0.00 N ATOM 419 CA SER A 31 -3.317 -7.633 0.307 1.00 0.00 C ATOM 420 C SER A 31 -4.536 -7.366 -0.561 1.00 0.00 C ATOM 421 O SER A 31 -4.876 -8.150 -1.440 1.00 0.00 O ATOM 422 CB SER A 31 -3.292 -9.076 0.809 1.00 0.00 C ATOM 423 OG SER A 31 -4.406 -9.351 1.646 1.00 0.00 O ATOM 0 H SER A 31 -4.203 -6.793 1.987 1.00 0.00 H new ATOM 0 HA SER A 31 -2.406 -7.492 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.296 -9.759 -0.041 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.368 -9.256 1.359 1.00 0.00 H new ATOM 0 HG SER A 31 -4.364 -10.282 1.951 1.00 0.00 H new ATOM 429 N ALA A 32 -5.181 -6.230 -0.279 1.00 0.00 N ATOM 430 CA ALA A 32 -6.377 -5.790 -0.990 1.00 0.00 C ATOM 431 C ALA A 32 -6.137 -5.695 -2.484 1.00 0.00 C ATOM 432 O ALA A 32 -5.103 -5.204 -2.930 1.00 0.00 O ATOM 433 CB ALA A 32 -6.840 -4.436 -0.453 1.00 0.00 C ATOM 0 H ALA A 32 -4.883 -5.588 0.455 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.154 -6.535 -0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.733 -4.117 -0.991 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.068 -4.525 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.049 -3.699 -0.594 1.00 0.00 H new ATOM 439 N GLY A 33 -7.099 -6.176 -3.254 1.00 0.00 N ATOM 440 CA GLY A 33 -6.974 -6.143 -4.697 1.00 0.00 C ATOM 441 C GLY A 33 -6.049 -7.233 -5.214 1.00 0.00 C ATOM 442 O GLY A 33 -5.983 -7.477 -6.419 1.00 0.00 O ATOM 0 H GLY A 33 -7.965 -6.589 -2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.959 -6.259 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.594 -5.169 -5.006 1.00 0.00 H new ATOM 446 N ARG A 34 -5.332 -7.889 -4.301 1.00 0.00 N ATOM 447 CA ARG A 34 -4.415 -8.950 -4.673 1.00 0.00 C ATOM 448 C ARG A 34 -4.936 -10.293 -4.183 1.00 0.00 C ATOM 449 O ARG A 34 -5.377 -11.131 -4.973 1.00 0.00 O ATOM 450 CB ARG A 34 -3.022 -8.704 -4.080 1.00 0.00 C ATOM 451 CG ARG A 34 -2.393 -7.362 -4.430 1.00 0.00 C ATOM 452 CD ARG A 34 -0.876 -7.468 -4.468 1.00 0.00 C ATOM 453 NE ARG A 34 -0.429 -8.492 -5.406 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.483 -8.362 -6.731 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.901 -7.218 -7.268 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.105 -9.366 -7.508 1.00 0.00 N ATOM 0 H ARG A 34 -5.373 -7.699 -3.300 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.340 -8.960 -5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.088 -8.784 -2.995 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.356 -9.498 -4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.762 -7.024 -5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.691 -6.613 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.451 -6.505 -4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.503 -7.700 -3.471 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.052 -9.360 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.179 -6.443 -6.665 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.943 -7.116 -8.282 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.226 -10.236 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.145 -9.269 -8.523 1.00 0.00 H new ATOM 470 N SER A 35 -4.866 -10.475 -2.862 1.00 0.00 N ATOM 471 CA SER A 35 -5.306 -11.696 -2.192 1.00 0.00 C ATOM 472 C SER A 35 -4.589 -12.923 -2.744 1.00 0.00 C ATOM 473 O SER A 35 -5.119 -14.033 -2.714 1.00 0.00 O ATOM 474 CB SER A 35 -6.820 -11.855 -2.318 1.00 0.00 C ATOM 475 OG SER A 35 -7.496 -10.766 -1.710 1.00 0.00 O ATOM 0 H SER A 35 -4.498 -9.770 -2.223 1.00 0.00 H new ATOM 0 HA SER A 35 -5.049 -11.611 -1.136 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.097 -11.918 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.132 -12.789 -1.850 1.00 0.00 H new ATOM 0 HG SER A 35 -8.464 -10.888 -1.804 1.00 0.00 H new ATOM 481 N ASP A 36 -3.378 -12.720 -3.251 1.00 0.00 N ATOM 482 CA ASP A 36 -2.593 -13.804 -3.801 1.00 0.00 C ATOM 483 C ASP A 36 -1.553 -14.271 -2.802 1.00 0.00 C ATOM 484 O ASP A 36 -1.582 -15.412 -2.330 1.00 0.00 O ATOM 485 CB ASP A 36 -1.930 -13.381 -5.124 1.00 0.00 C ATOM 486 CG ASP A 36 -1.130 -12.085 -5.072 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.214 -11.350 -4.071 1.00 0.00 O ATOM 488 OD2 ASP A 36 -0.427 -11.798 -6.059 1.00 0.00 O ATOM 0 H ASP A 36 -2.922 -11.808 -3.290 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.262 -14.638 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.268 -14.183 -5.451 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.706 -13.278 -5.883 1.00 0.00 H new ATOM 493 N GLY A 37 -0.655 -13.374 -2.487 1.00 0.00 N ATOM 494 CA GLY A 37 0.399 -13.647 -1.544 1.00 0.00 C ATOM 495 C GLY A 37 1.201 -12.411 -1.198 1.00 0.00 C ATOM 496 O GLY A 37 1.437 -12.131 -0.025 1.00 0.00 O ATOM 0 H GLY A 37 -0.634 -12.432 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.031 -14.064 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.065 -14.404 -1.957 1.00 0.00 H new ATOM 500 N LYS A 38 1.634 -11.673 -2.219 1.00 0.00 N ATOM 501 CA LYS A 38 2.423 -10.472 -2.015 1.00 0.00 C ATOM 502 C LYS A 38 1.580 -9.326 -1.482 1.00 0.00 C ATOM 503 O LYS A 38 0.783 -8.741 -2.218 1.00 0.00 O ATOM 504 CB LYS A 38 3.056 -10.035 -3.331 1.00 0.00 C ATOM 505 CG LYS A 38 3.633 -11.182 -4.149 1.00 0.00 C ATOM 506 CD LYS A 38 2.624 -11.773 -5.125 1.00 0.00 C ATOM 507 CE LYS A 38 3.284 -12.777 -6.058 1.00 0.00 C ATOM 508 NZ LYS A 38 4.359 -12.151 -6.873 1.00 0.00 N ATOM 0 H LYS A 38 1.448 -11.892 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 38 3.192 -10.712 -1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.306 -9.516 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.849 -9.317 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.503 -10.827 -4.702 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.982 -11.964 -3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.821 -12.260 -4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.169 -10.974 -5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.702 -13.596 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.532 -13.208 -6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.550 -12.741 -7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.056 -11.205 -7.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.224 -12.069 -6.302 1.00 0.00 H new ATOM 522 N MET A 39 1.774 -8.976 -0.222 1.00 0.00 N ATOM 523 CA MET A 39 1.048 -7.869 0.361 1.00 0.00 C ATOM 524 C MET A 39 1.725 -6.570 -0.054 1.00 0.00 C ATOM 525 O MET A 39 2.934 -6.540 -0.269 1.00 0.00 O ATOM 526 CB MET A 39 1.001 -8.003 1.880 1.00 0.00 C ATOM 527 CG MET A 39 0.346 -9.296 2.346 1.00 0.00 C ATOM 528 SD MET A 39 0.169 -9.398 4.138 1.00 0.00 S ATOM 529 CE MET A 39 -0.973 -8.054 4.450 1.00 0.00 C ATOM 0 H MET A 39 2.425 -9.441 0.411 1.00 0.00 H new ATOM 0 HA MET A 39 0.019 -7.869 0.001 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.016 -7.954 2.275 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.456 -7.156 2.297 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.638 -9.384 1.885 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.938 -10.142 1.997 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.451 -8.200 5.419 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.430 -7.109 4.452 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.734 -8.034 3.670 1.00 0.00 H new ATOM 539 N TRP A 40 0.949 -5.512 -0.199 1.00 0.00 N ATOM 540 CA TRP A 40 1.486 -4.230 -0.624 1.00 0.00 C ATOM 541 C TRP A 40 1.067 -3.101 0.322 1.00 0.00 C ATOM 542 O TRP A 40 0.593 -3.338 1.431 1.00 0.00 O ATOM 543 CB TRP A 40 1.008 -3.918 -2.048 1.00 0.00 C ATOM 544 CG TRP A 40 -0.486 -3.890 -2.166 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.349 -4.949 -2.117 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.295 -2.727 -2.312 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.638 -4.504 -2.230 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.629 -3.146 -2.350 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.017 -1.369 -2.416 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.681 -2.256 -2.479 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.065 -0.483 -2.547 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.383 -0.931 -2.574 1.00 0.00 C ATOM 0 H TRP A 40 -0.057 -5.514 -0.029 1.00 0.00 H new ATOM 0 HA TRP A 40 2.574 -4.297 -0.603 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.411 -2.954 -2.358 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.408 -4.666 -2.733 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.057 -5.983 -2.006 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.471 -5.093 -2.225 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.003 -1.014 -2.395 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.704 -2.601 -2.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.861 0.574 -2.630 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.184 -0.214 -2.672 1.00 0.00 H new ATOM 563 N CYS A 41 1.246 -1.874 -0.146 1.00 0.00 N ATOM 564 CA CYS A 41 0.902 -0.672 0.603 1.00 0.00 C ATOM 565 C CYS A 41 0.754 0.493 -0.370 1.00 0.00 C ATOM 566 O CYS A 41 1.454 0.551 -1.383 1.00 0.00 O ATOM 567 CB CYS A 41 2.001 -0.349 1.619 1.00 0.00 C ATOM 568 SG CYS A 41 3.633 -0.086 0.847 1.00 0.00 S ATOM 0 H CYS A 41 1.639 -1.682 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.034 -0.836 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.721 0.545 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.073 -1.164 2.339 1.00 0.00 H new ATOM 573 N ALA A 42 -0.139 1.425 -0.082 1.00 0.00 N ATOM 574 CA ALA A 42 -0.310 2.563 -0.962 1.00 0.00 C ATOM 575 C ALA A 42 0.764 3.588 -0.675 1.00 0.00 C ATOM 576 O ALA A 42 1.159 3.778 0.475 1.00 0.00 O ATOM 577 CB ALA A 42 -1.685 3.181 -0.808 1.00 0.00 C ATOM 0 H ALA A 42 -0.745 1.416 0.738 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.219 2.219 -1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.779 4.032 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.446 2.440 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.820 3.517 0.220 1.00 0.00 H new ATOM 583 N THR A 43 1.238 4.243 -1.714 1.00 0.00 N ATOM 584 CA THR A 43 2.272 5.243 -1.561 1.00 0.00 C ATOM 585 C THR A 43 1.652 6.633 -1.504 1.00 0.00 C ATOM 586 O THR A 43 2.334 7.651 -1.607 1.00 0.00 O ATOM 587 CB THR A 43 3.288 5.097 -2.693 1.00 0.00 C ATOM 588 OG1 THR A 43 2.678 5.288 -3.959 1.00 0.00 O ATOM 589 CG2 THR A 43 3.928 3.724 -2.698 1.00 0.00 C ATOM 0 H THR A 43 0.923 4.100 -2.674 1.00 0.00 H new ATOM 0 HA THR A 43 2.803 5.097 -0.620 1.00 0.00 H new ATOM 0 HB THR A 43 4.047 5.860 -2.518 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.196 4.819 -4.646 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.644 3.659 -3.517 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.443 3.559 -1.752 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.158 2.964 -2.829 1.00 0.00 H new ATOM 597 N THR A 44 0.341 6.651 -1.310 1.00 0.00 N ATOM 598 CA THR A 44 -0.418 7.881 -1.201 1.00 0.00 C ATOM 599 C THR A 44 -1.372 7.778 -0.011 1.00 0.00 C ATOM 600 O THR A 44 -1.692 6.672 0.429 1.00 0.00 O ATOM 601 CB THR A 44 -1.202 8.132 -2.496 1.00 0.00 C ATOM 602 OG1 THR A 44 -1.987 7.001 -2.839 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.322 8.443 -3.687 1.00 0.00 C ATOM 0 H THR A 44 -0.225 5.807 -1.224 1.00 0.00 H new ATOM 0 HA THR A 44 0.262 8.718 -1.044 1.00 0.00 H new ATOM 0 HB THR A 44 -1.823 9.002 -2.283 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.937 7.240 -2.808 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.945 8.609 -4.566 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.263 9.339 -3.483 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.350 7.605 -3.871 1.00 0.00 H new ATOM 611 N ALA A 45 -1.820 8.922 0.506 1.00 0.00 N ATOM 612 CA ALA A 45 -2.740 8.936 1.645 1.00 0.00 C ATOM 613 C ALA A 45 -4.081 8.320 1.260 1.00 0.00 C ATOM 614 O ALA A 45 -4.791 7.766 2.097 1.00 0.00 O ATOM 615 CB ALA A 45 -2.931 10.354 2.170 1.00 0.00 C ATOM 0 H ALA A 45 -1.563 9.846 0.158 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.303 8.335 2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.618 10.339 3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.970 10.756 2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.342 10.982 1.380 1.00 0.00 H new ATOM 621 N ASN A 46 -4.408 8.390 -0.018 1.00 0.00 N ATOM 622 CA ASN A 46 -5.635 7.811 -0.519 1.00 0.00 C ATOM 623 C ASN A 46 -5.310 7.010 -1.762 1.00 0.00 C ATOM 624 O ASN A 46 -4.812 7.557 -2.747 1.00 0.00 O ATOM 625 CB ASN A 46 -6.667 8.894 -0.829 1.00 0.00 C ATOM 626 CG ASN A 46 -8.029 8.318 -1.117 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.235 7.639 -2.120 1.00 0.00 O ATOM 628 ND2 ASN A 46 -8.962 8.568 -0.218 1.00 0.00 N ATOM 0 H ASN A 46 -3.835 8.845 -0.729 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.069 7.161 0.240 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.736 9.580 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.332 9.477 -1.687 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.902 8.192 -0.340 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.743 9.138 0.599 1.00 0.00 H new ATOM 635 N TYR A 47 -5.548 5.709 -1.708 1.00 0.00 N ATOM 636 CA TYR A 47 -5.236 4.844 -2.836 1.00 0.00 C ATOM 637 C TYR A 47 -6.369 4.788 -3.854 1.00 0.00 C ATOM 638 O TYR A 47 -6.115 4.667 -5.043 1.00 0.00 O ATOM 639 CB TYR A 47 -4.911 3.421 -2.378 1.00 0.00 C ATOM 640 CG TYR A 47 -4.410 2.566 -3.512 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.148 2.763 -4.041 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.211 1.588 -4.077 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.699 2.010 -5.104 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.767 0.828 -5.135 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.515 1.040 -5.646 1.00 0.00 C ATOM 646 OH TYR A 47 -3.083 0.286 -6.710 1.00 0.00 O ATOM 0 H TYR A 47 -5.953 5.231 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.360 5.282 -3.314 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.159 3.456 -1.590 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.803 2.966 -1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.504 3.518 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.201 1.419 -3.681 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.713 2.179 -5.511 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.404 0.067 -5.561 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.105 0.231 -6.696 1.00 0.00 H new ATOM 656 N ASP A 48 -7.613 4.850 -3.392 1.00 0.00 N ATOM 657 CA ASP A 48 -8.765 4.783 -4.293 1.00 0.00 C ATOM 658 C ASP A 48 -8.684 5.836 -5.396 1.00 0.00 C ATOM 659 O ASP A 48 -9.079 5.590 -6.539 1.00 0.00 O ATOM 660 CB ASP A 48 -10.068 4.949 -3.511 1.00 0.00 C ATOM 661 CG ASP A 48 -10.417 3.719 -2.703 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.461 2.619 -3.291 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.659 3.855 -1.487 1.00 0.00 O ATOM 0 H ASP A 48 -7.852 4.946 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.750 3.800 -4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.981 5.806 -2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.880 5.167 -4.205 1.00 0.00 H new ATOM 668 N ASP A 49 -8.182 7.008 -5.043 1.00 0.00 N ATOM 669 CA ASP A 49 -8.060 8.105 -5.994 1.00 0.00 C ATOM 670 C ASP A 49 -6.735 8.096 -6.759 1.00 0.00 C ATOM 671 O ASP A 49 -6.722 7.940 -7.979 1.00 0.00 O ATOM 672 CB ASP A 49 -8.213 9.445 -5.277 1.00 0.00 C ATOM 673 CG ASP A 49 -9.656 9.821 -5.053 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.333 9.152 -4.251 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.121 10.780 -5.696 1.00 0.00 O ATOM 0 H ASP A 49 -7.851 7.226 -4.103 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.859 7.966 -6.723 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.700 9.400 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.725 10.224 -5.863 1.00 0.00 H new ATOM 680 N ASP A 50 -5.633 8.322 -6.044 1.00 0.00 N ATOM 681 CA ASP A 50 -4.293 8.406 -6.656 1.00 0.00 C ATOM 682 C ASP A 50 -3.760 7.066 -7.171 1.00 0.00 C ATOM 683 O ASP A 50 -2.872 7.051 -8.023 1.00 0.00 O ATOM 684 CB ASP A 50 -3.292 8.986 -5.656 1.00 0.00 C ATOM 685 CG ASP A 50 -3.563 10.435 -5.317 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.681 10.747 -4.859 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.653 11.264 -5.500 1.00 0.00 O ATOM 0 H ASP A 50 -5.636 8.452 -5.032 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.405 9.059 -7.521 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.317 8.394 -4.741 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.286 8.897 -6.065 1.00 0.00 H new ATOM 692 N ARG A 51 -4.312 5.967 -6.666 1.00 0.00 N ATOM 693 CA ARG A 51 -3.932 4.609 -7.050 1.00 0.00 C ATOM 694 C ARG A 51 -2.441 4.392 -7.284 1.00 0.00 C ATOM 695 O ARG A 51 -2.026 3.810 -8.289 1.00 0.00 O ATOM 696 CB ARG A 51 -4.752 4.180 -8.241 1.00 0.00 C ATOM 697 CG ARG A 51 -6.222 4.379 -7.975 1.00 0.00 C ATOM 698 CD ARG A 51 -7.052 3.338 -8.657 1.00 0.00 C ATOM 699 NE ARG A 51 -8.475 3.615 -8.510 1.00 0.00 N ATOM 700 CZ ARG A 51 -9.424 3.035 -9.235 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.098 2.178 -10.193 1.00 0.00 N ATOM 702 NH2 ARG A 51 -10.696 3.345 -9.032 1.00 0.00 N ATOM 0 H ARG A 51 -5.051 5.995 -5.964 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.152 3.975 -6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.455 4.754 -9.119 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.556 3.131 -8.465 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.406 4.345 -6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.524 5.368 -8.319 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.794 3.300 -9.715 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -6.825 2.357 -8.239 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.760 4.297 -7.807 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.117 1.964 -10.374 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.828 1.733 -10.749 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.946 4.030 -8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.425 2.899 -9.589 1.00 0.00 H new ATOM 716 N LYS A 52 -1.643 4.790 -6.311 1.00 0.00 N ATOM 717 CA LYS A 52 -0.214 4.568 -6.377 1.00 0.00 C ATOM 718 C LYS A 52 0.145 3.593 -5.282 1.00 0.00 C ATOM 719 O LYS A 52 -0.147 3.821 -4.111 1.00 0.00 O ATOM 720 CB LYS A 52 0.567 5.871 -6.254 1.00 0.00 C ATOM 721 CG LYS A 52 0.436 6.762 -7.474 1.00 0.00 C ATOM 722 CD LYS A 52 0.937 8.168 -7.189 1.00 0.00 C ATOM 723 CE LYS A 52 0.660 9.108 -8.351 1.00 0.00 C ATOM 724 NZ LYS A 52 1.053 10.512 -8.040 1.00 0.00 N ATOM 0 H LYS A 52 -1.961 5.268 -5.468 1.00 0.00 H new ATOM 0 HA LYS A 52 0.056 4.155 -7.349 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.219 6.415 -5.376 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.620 5.642 -6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.001 6.334 -8.302 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.607 6.802 -7.787 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.456 8.550 -6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.008 8.140 -6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.204 8.766 -9.231 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.401 9.075 -8.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.847 11.120 -8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.516 10.848 -7.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.071 10.549 -7.829 1.00 0.00 H new ATOM 738 N TRP A 53 0.684 2.460 -5.682 1.00 0.00 N ATOM 739 CA TRP A 53 0.973 1.399 -4.746 1.00 0.00 C ATOM 740 C TRP A 53 2.369 0.813 -4.889 1.00 0.00 C ATOM 741 O TRP A 53 3.110 1.097 -5.836 1.00 0.00 O ATOM 742 CB TRP A 53 -0.058 0.308 -4.946 1.00 0.00 C ATOM 743 CG TRP A 53 0.021 -0.359 -6.269 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.132 0.179 -7.516 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.269 -1.725 -6.445 1.00 0.00 C ATOM 746 NE1 TRP A 53 0.029 -0.802 -8.463 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.274 -1.994 -7.820 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.498 -2.733 -5.543 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.494 -3.274 -8.315 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.715 -4.005 -6.021 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.716 -4.269 -7.402 1.00 0.00 C ATOM 0 H TRP A 53 0.930 2.252 -6.650 1.00 0.00 H new ATOM 0 HA TRP A 53 0.931 1.825 -3.743 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.064 -0.442 -4.164 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.053 0.736 -4.825 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.347 1.217 -7.725 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.024 -0.670 -9.473 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.508 -2.533 -4.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.490 -3.475 -9.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.887 -4.813 -5.325 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.895 -5.276 -7.749 1.00 0.00 H new ATOM 762 N GLY A 54 2.683 -0.029 -3.923 1.00 0.00 N ATOM 763 CA GLY A 54 3.950 -0.717 -3.867 1.00 0.00 C ATOM 764 C GLY A 54 3.878 -1.845 -2.860 1.00 0.00 C ATOM 765 O GLY A 54 3.213 -1.711 -1.844 1.00 0.00 O ATOM 0 H GLY A 54 2.057 -0.254 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.204 -1.112 -4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.741 -0.020 -3.590 1.00 0.00 H new ATOM 769 N PHE A 55 4.540 -2.957 -3.142 1.00 0.00 N ATOM 770 CA PHE A 55 4.532 -4.115 -2.258 1.00 0.00 C ATOM 771 C PHE A 55 5.104 -3.779 -0.888 1.00 0.00 C ATOM 772 O PHE A 55 5.962 -2.905 -0.765 1.00 0.00 O ATOM 773 CB PHE A 55 5.336 -5.257 -2.874 1.00 0.00 C ATOM 774 CG PHE A 55 4.657 -5.959 -4.014 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.370 -5.623 -4.394 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.310 -6.972 -4.696 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.748 -6.284 -5.435 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.690 -7.637 -5.737 1.00 0.00 C ATOM 779 CZ PHE A 55 3.406 -7.291 -6.107 1.00 0.00 C ATOM 0 H PHE A 55 5.097 -3.083 -3.987 1.00 0.00 H new ATOM 0 HA PHE A 55 3.493 -4.421 -2.132 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.290 -4.864 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.558 -5.987 -2.096 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.846 -4.836 -3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.315 -7.246 -4.411 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.744 -6.011 -5.723 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.209 -8.426 -6.260 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.919 -7.808 -6.921 1.00 0.00 H new ATOM 789 N CYS A 56 4.641 -4.496 0.131 1.00 0.00 N ATOM 790 CA CYS A 56 5.122 -4.293 1.487 1.00 0.00 C ATOM 791 C CYS A 56 6.611 -4.620 1.519 1.00 0.00 C ATOM 792 O CYS A 56 7.024 -5.672 1.029 1.00 0.00 O ATOM 793 CB CYS A 56 4.344 -5.180 2.465 1.00 0.00 C ATOM 794 SG CYS A 56 4.337 -4.587 4.191 1.00 0.00 S ATOM 0 H CYS A 56 3.932 -5.223 0.040 1.00 0.00 H new ATOM 0 HA CYS A 56 4.969 -3.258 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.314 -5.262 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.769 -6.183 2.441 1.00 0.00 H new ATOM 799 N PRO A 57 7.448 -3.711 2.048 1.00 0.00 N ATOM 800 CA PRO A 57 8.909 -3.896 2.085 1.00 0.00 C ATOM 801 C PRO A 57 9.387 -4.941 3.069 1.00 0.00 C ATOM 802 O PRO A 57 10.587 -5.141 3.263 1.00 0.00 O ATOM 803 CB PRO A 57 9.417 -2.519 2.472 1.00 0.00 C ATOM 804 CG PRO A 57 8.320 -1.988 3.306 1.00 0.00 C ATOM 805 CD PRO A 57 7.061 -2.406 2.610 1.00 0.00 C ATOM 0 HA PRO A 57 9.279 -4.267 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.355 -2.574 3.025 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.599 -1.894 1.597 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.363 -2.392 4.318 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.381 -0.903 3.393 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.221 -2.490 3.300 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.767 -1.698 1.835 1.00 0.00 H new ATOM 813 N ASP A 58 8.434 -5.594 3.661 1.00 0.00 N ATOM 814 CA ASP A 58 8.691 -6.648 4.632 1.00 0.00 C ATOM 815 C ASP A 58 7.517 -7.616 4.686 1.00 0.00 C ATOM 816 O ASP A 58 6.406 -7.230 5.056 1.00 0.00 O ATOM 817 CB ASP A 58 8.932 -6.046 6.015 1.00 0.00 C ATOM 818 CG ASP A 58 9.734 -6.963 6.906 1.00 0.00 C ATOM 819 OD1 ASP A 58 10.228 -7.996 6.409 1.00 0.00 O ATOM 820 OD2 ASP A 58 9.887 -6.649 8.100 1.00 0.00 O ATOM 0 H ASP A 58 7.443 -5.419 3.492 1.00 0.00 H new ATOM 0 HA ASP A 58 9.583 -7.193 4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 58 9.456 -5.096 5.909 1.00 0.00 H new ATOM 0 HB3 ASP A 58 7.974 -5.831 6.487 1.00 0.00 H new ATOM 825 N GLN A 59 7.756 -8.867 4.319 1.00 0.00 N ATOM 826 CA GLN A 59 6.704 -9.875 4.334 1.00 0.00 C ATOM 827 C GLN A 59 6.817 -10.743 5.576 1.00 0.00 C ATOM 828 O GLN A 59 7.805 -11.452 5.759 1.00 0.00 O ATOM 829 CB GLN A 59 6.776 -10.744 3.082 1.00 0.00 C ATOM 830 CG GLN A 59 6.543 -9.970 1.799 1.00 0.00 C ATOM 831 CD GLN A 59 6.626 -10.840 0.562 1.00 0.00 C ATOM 832 OE1 GLN A 59 7.681 -11.385 0.238 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.504 -10.987 -0.125 1.00 0.00 N ATOM 0 H GLN A 59 8.666 -9.208 4.008 1.00 0.00 H new ATOM 0 HA GLN A 59 5.742 -9.363 4.349 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.754 -11.223 3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.035 -11.540 3.158 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.562 -9.497 1.839 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.280 -9.170 1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 59 4.653 -10.516 0.181 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.491 -11.572 -0.961 1.00 0.00 H new ATOM 842 N GLY A 60 5.804 -10.682 6.425 1.00 0.00 N ATOM 843 CA GLY A 60 5.806 -11.468 7.642 1.00 0.00 C ATOM 844 C GLY A 60 4.422 -11.964 8.001 1.00 0.00 C ATOM 845 O GLY A 60 4.287 -12.678 9.010 1.00 0.00 O ATOM 0 H GLY A 60 4.977 -10.100 6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.476 -12.319 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.199 -10.866 8.461 1.00 0.00 H new TER 849 GLY A 60