USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 289 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 NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Set 1.1: A 7 MET CE :methyl 152:sc= -0.503 (180deg=0) USER MOD Set 1.2: A 12 SER OG : rot 66:sc= -0.0561 USER MOD Set 1.3: A 24 TYR OH : rot 0:sc= -0.512 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -63:sc= 1.17 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= -0.157 (180deg=-0.209) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.049) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.02 X(o=-1,f=-1.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.477 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.694 K(o=0.69,f=-0.21) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -142:sc= -0.131 (180deg=-0.544) USER MOD Single : A 34 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.056) USER MOD Single : A 35 LYS NZ :NH3+ -125:sc= 0.107 (180deg=-0.667) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.891 -7.062 -9.152 1.00 0.00 N ATOM 2 CA GLY A 1 -11.759 -8.156 -9.667 1.00 0.00 C ATOM 3 C GLY A 1 -11.420 -8.543 -11.094 1.00 0.00 C ATOM 4 O GLY A 1 -10.251 -8.572 -11.475 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.162 -6.835 -8.174 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.897 -7.368 -9.173 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.006 -6.218 -9.748 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.658 -9.030 -9.023 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.802 -7.842 -9.617 1.00 0.00 H new ATOM 10 N SER A 2 -12.447 -8.840 -11.883 1.00 0.00 N ATOM 11 CA SER A 2 -12.252 -9.227 -13.276 1.00 0.00 C ATOM 12 C SER A 2 -12.579 -8.069 -14.213 1.00 0.00 C ATOM 13 O SER A 2 -13.060 -8.275 -15.328 1.00 0.00 O ATOM 14 CB SER A 2 -13.125 -10.436 -13.618 1.00 0.00 C ATOM 15 OG SER A 2 -13.027 -10.764 -14.992 1.00 0.00 O ATOM 0 H SER A 2 -13.422 -8.820 -11.583 1.00 0.00 H new ATOM 0 HA SER A 2 -11.204 -9.494 -13.409 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.820 -11.291 -13.014 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.163 -10.222 -13.365 1.00 0.00 H new ATOM 0 HG SER A 2 -13.371 -10.021 -15.531 1.00 0.00 H new ATOM 21 N ALA A 3 -12.315 -6.850 -13.753 1.00 0.00 N ATOM 22 CA ALA A 3 -12.581 -5.658 -14.551 1.00 0.00 C ATOM 23 C ALA A 3 -11.888 -4.437 -13.959 1.00 0.00 C ATOM 24 O ALA A 3 -12.400 -3.321 -14.039 1.00 0.00 O ATOM 25 CB ALA A 3 -14.080 -5.418 -14.657 1.00 0.00 C ATOM 0 H ALA A 3 -11.917 -6.662 -12.833 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.179 -5.822 -15.551 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -14.264 -4.526 -15.255 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -14.553 -6.277 -15.132 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.498 -5.279 -13.660 1.00 0.00 H new ATOM 31 N ALA A 4 -10.718 -4.655 -13.368 1.00 0.00 N ATOM 32 CA ALA A 4 -9.954 -3.571 -12.762 1.00 0.00 C ATOM 33 C ALA A 4 -10.739 -2.905 -11.638 1.00 0.00 C ATOM 34 O ALA A 4 -11.969 -2.960 -11.612 1.00 0.00 O ATOM 35 CB ALA A 4 -9.566 -2.546 -13.818 1.00 0.00 C ATOM 0 H ALA A 4 -10.278 -5.573 -13.296 1.00 0.00 H new ATOM 0 HA ALA A 4 -9.047 -3.996 -12.332 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.996 -1.742 -13.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.957 -3.026 -14.584 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.467 -2.135 -14.275 1.00 0.00 H new ATOM 41 N GLU A 5 -10.018 -2.275 -10.711 1.00 0.00 N ATOM 42 CA GLU A 5 -10.635 -1.592 -9.576 1.00 0.00 C ATOM 43 C GLU A 5 -9.590 -1.278 -8.508 1.00 0.00 C ATOM 44 O GLU A 5 -9.642 -1.805 -7.395 1.00 0.00 O ATOM 45 CB GLU A 5 -11.762 -2.443 -8.973 1.00 0.00 C ATOM 46 CG GLU A 5 -13.153 -1.968 -9.357 1.00 0.00 C ATOM 47 CD GLU A 5 -13.719 -0.964 -8.372 1.00 0.00 C ATOM 48 OE1 GLU A 5 -12.941 -0.131 -7.863 1.00 0.00 O ATOM 49 OE2 GLU A 5 -14.939 -1.011 -8.112 1.00 0.00 O ATOM 0 H GLU A 5 -8.999 -2.224 -10.725 1.00 0.00 H new ATOM 0 HA GLU A 5 -11.062 -0.657 -9.938 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -11.638 -3.477 -9.296 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.671 -2.435 -7.887 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.118 -1.518 -10.349 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.822 -2.827 -9.420 1.00 0.00 H new ATOM 56 N VAL A 6 -8.640 -0.416 -8.856 1.00 0.00 N ATOM 57 CA VAL A 6 -7.581 -0.032 -7.931 1.00 0.00 C ATOM 58 C VAL A 6 -8.104 0.917 -6.858 1.00 0.00 C ATOM 59 O VAL A 6 -8.514 2.040 -7.154 1.00 0.00 O ATOM 60 CB VAL A 6 -6.409 0.642 -8.668 1.00 0.00 C ATOM 61 CG1 VAL A 6 -5.235 0.854 -7.724 1.00 0.00 C ATOM 62 CG2 VAL A 6 -5.991 -0.185 -9.873 1.00 0.00 C ATOM 0 H VAL A 6 -8.582 0.029 -9.772 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.226 -0.949 -7.460 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.740 1.618 -9.023 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.416 1.331 -8.263 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.545 1.491 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.902 -0.109 -7.336 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.162 0.307 -10.382 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.679 -1.176 -9.544 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.833 -0.279 -10.559 1.00 0.00 H new ATOM 72 N MET A 7 -8.087 0.459 -5.610 1.00 0.00 N ATOM 73 CA MET A 7 -8.560 1.267 -4.492 1.00 0.00 C ATOM 74 C MET A 7 -7.546 2.350 -4.138 1.00 0.00 C ATOM 75 O MET A 7 -6.436 2.374 -4.671 1.00 0.00 O ATOM 76 CB MET A 7 -8.825 0.383 -3.272 1.00 0.00 C ATOM 77 CG MET A 7 -9.727 -0.804 -3.567 1.00 0.00 C ATOM 78 SD MET A 7 -9.268 -2.275 -2.630 1.00 0.00 S ATOM 79 CE MET A 7 -8.444 -3.239 -3.894 1.00 0.00 C ATOM 0 H MET A 7 -7.751 -0.468 -5.348 1.00 0.00 H new ATOM 0 HA MET A 7 -9.491 1.748 -4.792 1.00 0.00 H new ATOM 0 HB2 MET A 7 -7.874 0.019 -2.884 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.279 0.988 -2.487 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.758 -0.538 -3.336 1.00 0.00 H new ATOM 0 HG3 MET A 7 -9.687 -1.030 -4.633 1.00 0.00 H new ATOM 0 HE1 MET A 7 -7.702 -3.889 -3.430 1.00 0.00 H new ATOM 0 HE2 MET A 7 -9.177 -3.847 -4.424 1.00 0.00 H new ATOM 0 HE3 MET A 7 -7.951 -2.569 -4.598 1.00 0.00 H new ATOM 89 N LYS A 8 -7.936 3.246 -3.237 1.00 0.00 N ATOM 90 CA LYS A 8 -7.061 4.333 -2.810 1.00 0.00 C ATOM 91 C LYS A 8 -5.748 3.790 -2.252 1.00 0.00 C ATOM 92 O LYS A 8 -4.682 4.004 -2.828 1.00 0.00 O ATOM 93 CB LYS A 8 -7.761 5.195 -1.756 1.00 0.00 C ATOM 94 CG LYS A 8 -7.020 6.483 -1.429 1.00 0.00 C ATOM 95 CD LYS A 8 -7.979 7.602 -1.060 1.00 0.00 C ATOM 96 CE LYS A 8 -8.296 8.483 -2.257 1.00 0.00 C ATOM 97 NZ LYS A 8 -8.913 7.708 -3.370 1.00 0.00 N ATOM 0 H LYS A 8 -8.852 3.241 -2.788 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.836 4.948 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.763 5.442 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.879 4.612 -0.843 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.330 6.307 -0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.420 6.786 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.902 7.176 -0.666 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.543 8.209 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.973 9.281 -1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.381 8.959 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.222 8.361 -4.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.215 7.042 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.734 7.179 -3.012 1.00 0.00 H new ATOM 111 N LYS A 9 -5.834 3.088 -1.126 1.00 0.00 N ATOM 112 CA LYS A 9 -4.652 2.514 -0.489 1.00 0.00 C ATOM 113 C LYS A 9 -5.048 1.522 0.602 1.00 0.00 C ATOM 114 O LYS A 9 -4.821 1.760 1.788 1.00 0.00 O ATOM 115 CB LYS A 9 -3.761 3.615 0.101 1.00 0.00 C ATOM 116 CG LYS A 9 -4.471 4.941 0.326 1.00 0.00 C ATOM 117 CD LYS A 9 -5.689 4.776 1.221 1.00 0.00 C ATOM 118 CE LYS A 9 -6.031 6.071 1.940 1.00 0.00 C ATOM 119 NZ LYS A 9 -7.501 6.236 2.117 1.00 0.00 N ATOM 0 H LYS A 9 -6.709 2.903 -0.636 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.088 1.981 -1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.355 3.268 1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.915 3.778 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.780 5.653 0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.777 5.359 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.541 4.455 0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.500 3.991 1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.544 6.084 2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.636 6.915 1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.702 7.187 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.977 6.113 1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.852 5.523 2.788 1.00 0.00 H new ATOM 133 N TYR A 10 -5.637 0.406 0.188 1.00 0.00 N ATOM 134 CA TYR A 10 -6.063 -0.630 1.123 1.00 0.00 C ATOM 135 C TYR A 10 -6.124 -1.985 0.427 1.00 0.00 C ATOM 136 O TYR A 10 -6.792 -2.134 -0.597 1.00 0.00 O ATOM 137 CB TYR A 10 -7.431 -0.283 1.714 1.00 0.00 C ATOM 138 CG TYR A 10 -7.792 -1.105 2.931 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.011 -2.474 2.830 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.915 -0.513 4.181 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.342 -3.228 3.939 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.245 -1.260 5.296 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.458 -2.616 5.169 1.00 0.00 C ATOM 144 OH TYR A 10 -8.787 -3.363 6.276 1.00 0.00 O ATOM 0 H TYR A 10 -5.831 0.195 -0.791 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.333 -0.685 1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.444 0.773 1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.195 -0.427 0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.921 -2.956 1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.750 0.549 4.284 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.509 -4.291 3.843 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.335 -0.784 6.261 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.827 -2.781 7.063 1.00 0.00 H new ATOM 154 N CYS A 11 -5.424 -2.970 0.980 1.00 0.00 N ATOM 155 CA CYS A 11 -5.408 -4.305 0.394 1.00 0.00 C ATOM 156 C CYS A 11 -6.601 -5.131 0.864 1.00 0.00 C ATOM 157 O CYS A 11 -6.825 -5.297 2.064 1.00 0.00 O ATOM 158 CB CYS A 11 -4.105 -5.032 0.729 1.00 0.00 C ATOM 159 SG CYS A 11 -3.803 -6.497 -0.312 1.00 0.00 S ATOM 0 H CYS A 11 -4.864 -2.870 1.827 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.477 -4.187 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.272 -4.338 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.127 -5.337 1.775 1.00 0.00 H new ATOM 164 N SER A 12 -7.359 -5.650 -0.097 1.00 0.00 N ATOM 165 CA SER A 12 -8.532 -6.468 0.194 1.00 0.00 C ATOM 166 C SER A 12 -8.155 -7.937 0.382 1.00 0.00 C ATOM 167 O SER A 12 -9.001 -8.822 0.259 1.00 0.00 O ATOM 168 CB SER A 12 -9.561 -6.336 -0.930 1.00 0.00 C ATOM 169 OG SER A 12 -9.747 -4.980 -1.295 1.00 0.00 O ATOM 0 H SER A 12 -7.180 -5.517 -1.092 1.00 0.00 H new ATOM 0 HA SER A 12 -8.966 -6.107 1.126 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.231 -6.907 -1.798 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.511 -6.763 -0.609 1.00 0.00 H new ATOM 0 HG SER A 12 -8.919 -4.630 -1.686 1.00 0.00 H new ATOM 175 N THR A 13 -6.882 -8.193 0.671 1.00 0.00 N ATOM 176 CA THR A 13 -6.403 -9.553 0.863 1.00 0.00 C ATOM 177 C THR A 13 -5.519 -9.649 2.101 1.00 0.00 C ATOM 178 O THR A 13 -5.532 -10.658 2.806 1.00 0.00 O ATOM 179 CB THR A 13 -5.625 -10.019 -0.367 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.420 -9.908 -1.535 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.151 -11.453 -0.269 1.00 0.00 C ATOM 0 H THR A 13 -6.166 -7.474 0.777 1.00 0.00 H new ATOM 0 HA THR A 13 -7.269 -10.199 1.005 1.00 0.00 H new ATOM 0 HB THR A 13 -4.752 -9.368 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.904 -10.209 -2.312 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.606 -11.719 -1.175 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.494 -11.561 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.011 -12.113 -0.156 1.00 0.00 H new ATOM 189 N CYS A 14 -4.754 -8.594 2.364 1.00 0.00 N ATOM 190 CA CYS A 14 -3.870 -8.571 3.525 1.00 0.00 C ATOM 191 C CYS A 14 -4.476 -7.756 4.667 1.00 0.00 C ATOM 192 O CYS A 14 -3.874 -7.632 5.735 1.00 0.00 O ATOM 193 CB CYS A 14 -2.506 -7.992 3.145 1.00 0.00 C ATOM 194 SG CYS A 14 -1.682 -8.865 1.776 1.00 0.00 S ATOM 0 H CYS A 14 -4.728 -7.749 1.793 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.743 -9.599 3.865 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.632 -6.945 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.857 -8.016 4.020 1.00 0.00 H new ATOM 199 N ASP A 15 -5.665 -7.201 4.442 1.00 0.00 N ATOM 200 CA ASP A 15 -6.338 -6.401 5.454 1.00 0.00 C ATOM 201 C ASP A 15 -5.428 -5.285 5.952 1.00 0.00 C ATOM 202 O ASP A 15 -5.384 -4.989 7.147 1.00 0.00 O ATOM 203 CB ASP A 15 -6.774 -7.287 6.618 1.00 0.00 C ATOM 204 CG ASP A 15 -7.785 -8.337 6.199 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.931 -7.961 5.872 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.432 -9.535 6.198 1.00 0.00 O ATOM 0 H ASP A 15 -6.180 -7.293 3.566 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.221 -5.947 5.005 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.899 -7.778 7.044 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.204 -6.665 7.403 1.00 0.00 H new ATOM 211 N ILE A 16 -4.701 -4.672 5.025 1.00 0.00 N ATOM 212 CA ILE A 16 -3.786 -3.589 5.359 1.00 0.00 C ATOM 213 C ILE A 16 -4.214 -2.286 4.694 1.00 0.00 C ATOM 214 O ILE A 16 -4.991 -2.292 3.739 1.00 0.00 O ATOM 215 CB ILE A 16 -2.341 -3.916 4.930 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.013 -5.381 5.225 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.357 -2.996 5.637 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.063 -5.727 6.697 1.00 0.00 C ATOM 0 H ILE A 16 -4.728 -4.908 4.033 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.818 -3.473 6.442 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.254 -3.754 3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.715 -6.018 4.686 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.018 -5.607 4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.342 -3.239 5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.578 -1.960 5.379 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.445 -3.128 6.715 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.820 -6.781 6.831 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.341 -5.116 7.239 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.064 -5.533 7.082 1.00 0.00 H new ATOM 230 N SER A 17 -3.698 -1.174 5.202 1.00 0.00 N ATOM 231 CA SER A 17 -4.023 0.136 4.653 1.00 0.00 C ATOM 232 C SER A 17 -2.760 0.965 4.456 1.00 0.00 C ATOM 233 O SER A 17 -1.733 0.708 5.086 1.00 0.00 O ATOM 234 CB SER A 17 -4.994 0.873 5.578 1.00 0.00 C ATOM 235 OG SER A 17 -4.876 0.413 6.913 1.00 0.00 O ATOM 0 H SER A 17 -3.054 -1.153 5.992 1.00 0.00 H new ATOM 0 HA SER A 17 -4.498 -0.008 3.683 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.795 1.944 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.016 0.726 5.229 1.00 0.00 H new ATOM 0 HG SER A 17 -5.506 0.901 7.484 1.00 0.00 H new ATOM 241 N PHE A 18 -2.837 1.957 3.578 1.00 0.00 N ATOM 242 CA PHE A 18 -1.703 2.817 3.295 1.00 0.00 C ATOM 243 C PHE A 18 -2.130 4.281 3.269 1.00 0.00 C ATOM 244 O PHE A 18 -3.146 4.634 2.674 1.00 0.00 O ATOM 245 CB PHE A 18 -1.074 2.425 1.959 1.00 0.00 C ATOM 246 CG PHE A 18 -0.473 1.048 1.961 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.726 0.800 2.608 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.114 0.002 1.317 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.276 -0.469 2.613 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.569 -1.268 1.318 1.00 0.00 C ATOM 251 CZ PHE A 18 0.627 -1.504 1.966 1.00 0.00 C ATOM 0 H PHE A 18 -3.679 2.184 3.049 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.964 2.691 4.087 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.833 2.480 1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.301 3.150 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.237 1.606 3.114 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.050 0.181 0.809 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.211 -0.651 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.078 -2.075 0.812 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.055 -2.496 1.967 1.00 0.00 H new ATOM 261 N ASN A 19 -1.350 5.127 3.924 1.00 0.00 N ATOM 262 CA ASN A 19 -1.642 6.551 3.980 1.00 0.00 C ATOM 263 C ASN A 19 -1.325 7.230 2.650 1.00 0.00 C ATOM 264 O ASN A 19 -1.821 8.320 2.365 1.00 0.00 O ATOM 265 CB ASN A 19 -0.834 7.198 5.103 1.00 0.00 C ATOM 266 CG ASN A 19 0.643 6.871 5.015 1.00 0.00 C ATOM 267 OD1 ASN A 19 1.085 5.816 5.467 1.00 0.00 O ATOM 268 ND2 ASN A 19 1.416 7.780 4.431 1.00 0.00 N ATOM 0 H ASN A 19 -0.506 4.850 4.426 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.706 6.676 4.178 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.967 8.279 5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.221 6.862 6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.419 7.616 4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.007 8.642 4.070 1.00 0.00 H new ATOM 275 N TYR A 20 -0.494 6.580 1.841 1.00 0.00 N ATOM 276 CA TYR A 20 -0.109 7.123 0.543 1.00 0.00 C ATOM 277 C TYR A 20 -0.392 6.122 -0.571 1.00 0.00 C ATOM 278 O TYR A 20 -0.003 4.957 -0.486 1.00 0.00 O ATOM 279 CB TYR A 20 1.374 7.496 0.543 1.00 0.00 C ATOM 280 CG TYR A 20 1.650 8.883 1.078 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.935 9.981 0.618 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.627 9.094 2.044 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.185 11.250 1.104 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.882 10.360 2.536 1.00 0.00 C ATOM 285 CZ TYR A 20 2.159 11.434 2.062 1.00 0.00 C ATOM 286 OH TYR A 20 2.410 12.696 2.550 1.00 0.00 O ATOM 0 H TYR A 20 -0.074 5.677 2.061 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.703 8.019 0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.923 6.769 1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.758 7.425 -0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.171 9.841 -0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.196 8.255 2.416 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.620 12.093 0.735 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.643 10.507 3.288 1.00 0.00 H new ATOM 0 HH TYR A 20 3.125 12.652 3.219 1.00 0.00 H new ATOM 296 N VAL A 21 -1.070 6.584 -1.618 1.00 0.00 N ATOM 297 CA VAL A 21 -1.401 5.729 -2.751 1.00 0.00 C ATOM 298 C VAL A 21 -0.151 5.060 -3.313 1.00 0.00 C ATOM 299 O VAL A 21 -0.213 3.954 -3.849 1.00 0.00 O ATOM 300 CB VAL A 21 -2.093 6.525 -3.874 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.613 5.587 -4.952 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.219 7.377 -3.309 1.00 0.00 C ATOM 0 H VAL A 21 -1.400 7.545 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.087 4.966 -2.384 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.358 7.190 -4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.098 6.168 -5.736 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.781 5.026 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.332 4.894 -4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.696 7.932 -4.117 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.955 6.734 -2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.814 8.077 -2.578 1.00 0.00 H new ATOM 312 N LYS A 22 0.984 5.739 -3.181 1.00 0.00 N ATOM 313 CA LYS A 22 2.251 5.210 -3.668 1.00 0.00 C ATOM 314 C LYS A 22 2.642 3.958 -2.896 1.00 0.00 C ATOM 315 O LYS A 22 3.239 3.036 -3.453 1.00 0.00 O ATOM 316 CB LYS A 22 3.351 6.266 -3.548 1.00 0.00 C ATOM 317 CG LYS A 22 4.698 5.805 -4.083 1.00 0.00 C ATOM 318 CD LYS A 22 4.637 5.522 -5.575 1.00 0.00 C ATOM 319 CE LYS A 22 6.001 5.677 -6.227 1.00 0.00 C ATOM 320 NZ LYS A 22 6.202 4.701 -7.333 1.00 0.00 N ATOM 0 H LYS A 22 1.051 6.657 -2.741 1.00 0.00 H new ATOM 0 HA LYS A 22 2.130 4.946 -4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.043 7.162 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.462 6.546 -2.500 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.450 6.570 -3.887 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.013 4.906 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.267 4.510 -5.740 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.928 6.202 -6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.105 6.691 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.780 5.541 -5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.144 4.840 -7.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.128 3.733 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.475 4.847 -8.062 1.00 0.00 H new ATOM 334 N THR A 23 2.297 3.925 -1.613 1.00 0.00 N ATOM 335 CA THR A 23 2.612 2.776 -0.778 1.00 0.00 C ATOM 336 C THR A 23 1.759 1.583 -1.180 1.00 0.00 C ATOM 337 O THR A 23 2.246 0.454 -1.251 1.00 0.00 O ATOM 338 CB THR A 23 2.396 3.110 0.698 1.00 0.00 C ATOM 339 OG1 THR A 23 2.435 4.510 0.908 1.00 0.00 O ATOM 340 CG2 THR A 23 3.428 2.480 1.611 1.00 0.00 C ATOM 0 H THR A 23 1.802 4.677 -1.133 1.00 0.00 H new ATOM 0 HA THR A 23 3.662 2.520 -0.923 1.00 0.00 H new ATOM 0 HB THR A 23 1.416 2.702 0.945 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.293 4.702 1.858 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.217 2.757 2.644 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.389 1.395 1.511 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.422 2.834 1.336 1.00 0.00 H new ATOM 348 N TYR A 24 0.487 1.841 -1.461 1.00 0.00 N ATOM 349 CA TYR A 24 -0.426 0.788 -1.880 1.00 0.00 C ATOM 350 C TYR A 24 0.067 0.158 -3.173 1.00 0.00 C ATOM 351 O TYR A 24 -0.122 -1.034 -3.413 1.00 0.00 O ATOM 352 CB TYR A 24 -1.832 1.348 -2.076 1.00 0.00 C ATOM 353 CG TYR A 24 -2.845 0.307 -2.498 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.979 -0.884 -1.795 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.669 0.516 -3.596 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.904 -1.838 -2.177 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.596 -0.432 -3.984 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.709 -1.607 -3.272 1.00 0.00 C ATOM 359 OH TYR A 24 -5.631 -2.554 -3.654 1.00 0.00 O ATOM 0 H TYR A 24 0.067 2.769 -1.406 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.460 0.026 -1.101 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.163 1.809 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.799 2.136 -2.828 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.350 -1.068 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.584 1.435 -4.156 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.995 -2.759 -1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.229 -0.253 -4.841 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.583 -3.321 -3.046 1.00 0.00 H new ATOM 369 N LEU A 25 0.720 0.973 -3.993 1.00 0.00 N ATOM 370 CA LEU A 25 1.267 0.505 -5.257 1.00 0.00 C ATOM 371 C LEU A 25 2.523 -0.313 -4.998 1.00 0.00 C ATOM 372 O LEU A 25 2.728 -1.369 -5.595 1.00 0.00 O ATOM 373 CB LEU A 25 1.585 1.686 -6.175 1.00 0.00 C ATOM 374 CG LEU A 25 0.436 2.132 -7.080 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.776 3.444 -7.768 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.121 1.054 -8.108 1.00 0.00 C ATOM 0 H LEU A 25 0.883 1.962 -3.803 1.00 0.00 H new ATOM 0 HA LEU A 25 0.526 -0.122 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.892 2.532 -5.560 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.438 1.421 -6.800 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.449 2.289 -6.463 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.054 3.745 -8.408 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.953 4.214 -7.017 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.673 3.315 -8.374 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.699 1.387 -8.744 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.003 0.867 -8.721 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.167 0.136 -7.596 1.00 0.00 H new ATOM 388 N ALA A 26 3.354 0.187 -4.090 1.00 0.00 N ATOM 389 CA ALA A 26 4.587 -0.489 -3.731 1.00 0.00 C ATOM 390 C ALA A 26 4.298 -1.841 -3.086 1.00 0.00 C ATOM 391 O ALA A 26 5.097 -2.772 -3.195 1.00 0.00 O ATOM 392 CB ALA A 26 5.412 0.380 -2.794 1.00 0.00 C ATOM 0 H ALA A 26 3.192 1.061 -3.590 1.00 0.00 H new ATOM 0 HA ALA A 26 5.159 -0.663 -4.642 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.334 -0.140 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.653 1.321 -3.288 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.841 0.582 -1.888 1.00 0.00 H new ATOM 398 N HIS A 27 3.152 -1.946 -2.414 1.00 0.00 N ATOM 399 CA HIS A 27 2.771 -3.191 -1.758 1.00 0.00 C ATOM 400 C HIS A 27 2.371 -4.246 -2.787 1.00 0.00 C ATOM 401 O HIS A 27 2.712 -5.420 -2.650 1.00 0.00 O ATOM 402 CB HIS A 27 1.620 -2.951 -0.776 1.00 0.00 C ATOM 403 CG HIS A 27 1.007 -4.217 -0.256 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.563 -4.989 0.738 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.127 -4.857 -0.637 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.772 -6.055 0.922 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.269 -6.021 0.112 1.00 0.00 N ATOM 0 H HIS A 27 2.477 -1.188 -2.311 1.00 0.00 H new ATOM 0 HA HIS A 27 3.635 -3.558 -1.204 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.986 -2.362 0.064 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.849 -2.359 -1.269 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.424 -4.786 1.245 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.811 -4.517 -1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.962 -6.839 1.640 1.00 0.00 H new ATOM 415 N LYS A 28 1.644 -3.823 -3.815 1.00 0.00 N ATOM 416 CA LYS A 28 1.198 -4.736 -4.861 1.00 0.00 C ATOM 417 C LYS A 28 2.355 -5.111 -5.782 1.00 0.00 C ATOM 418 O LYS A 28 2.406 -6.221 -6.312 1.00 0.00 O ATOM 419 CB LYS A 28 0.067 -4.103 -5.673 1.00 0.00 C ATOM 420 CG LYS A 28 -1.003 -5.094 -6.101 1.00 0.00 C ATOM 421 CD LYS A 28 -0.638 -5.776 -7.410 1.00 0.00 C ATOM 422 CE LYS A 28 -1.600 -6.907 -7.735 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.462 -7.365 -9.144 1.00 0.00 N ATOM 0 H LYS A 28 1.351 -2.855 -3.946 1.00 0.00 H new ATOM 0 HA LYS A 28 0.827 -5.643 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.396 -3.314 -5.081 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.488 -3.630 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.137 -5.845 -5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.956 -4.577 -6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.648 -5.044 -8.218 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.377 -6.167 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.417 -7.744 -7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.623 -6.575 -7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.135 -8.137 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.662 -6.573 -9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.493 -7.706 -9.305 1.00 0.00 H new ATOM 437 N GLN A 29 3.278 -4.175 -5.971 1.00 0.00 N ATOM 438 CA GLN A 29 4.434 -4.403 -6.833 1.00 0.00 C ATOM 439 C GLN A 29 5.569 -5.096 -6.079 1.00 0.00 C ATOM 440 O GLN A 29 6.516 -5.588 -6.691 1.00 0.00 O ATOM 441 CB GLN A 29 4.929 -3.075 -7.411 1.00 0.00 C ATOM 442 CG GLN A 29 5.366 -3.168 -8.863 1.00 0.00 C ATOM 443 CD GLN A 29 6.866 -3.014 -9.033 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.334 -2.088 -9.694 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.626 -3.924 -8.436 1.00 0.00 N ATOM 0 H GLN A 29 3.249 -3.251 -5.540 1.00 0.00 H new ATOM 0 HA GLN A 29 4.119 -5.059 -7.645 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.135 -2.333 -7.326 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.765 -2.717 -6.811 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.055 -4.130 -9.271 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.858 -2.397 -9.442 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.194 -4.675 -7.898 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.642 -3.872 -8.516 1.00 0.00 H new ATOM 454 N PHE A 30 5.478 -5.126 -4.751 1.00 0.00 N ATOM 455 CA PHE A 30 6.511 -5.754 -3.932 1.00 0.00 C ATOM 456 C PHE A 30 5.973 -6.975 -3.189 1.00 0.00 C ATOM 457 O PHE A 30 6.579 -8.046 -3.220 1.00 0.00 O ATOM 458 CB PHE A 30 7.078 -4.746 -2.931 1.00 0.00 C ATOM 459 CG PHE A 30 8.469 -5.073 -2.470 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.551 -4.906 -3.320 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.696 -5.550 -1.189 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.833 -5.205 -2.899 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.975 -5.852 -0.762 1.00 0.00 C ATOM 464 CZ PHE A 30 11.045 -5.680 -1.619 1.00 0.00 C ATOM 0 H PHE A 30 4.704 -4.725 -4.222 1.00 0.00 H new ATOM 0 HA PHE A 30 7.305 -6.088 -4.600 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.079 -3.756 -3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.419 -4.698 -2.064 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.390 -4.538 -4.323 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.863 -5.687 -0.516 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.668 -5.068 -3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.138 -6.222 0.240 1.00 0.00 H new ATOM 0 HZ PHE A 30 12.046 -5.917 -1.289 1.00 0.00 H new ATOM 474 N TYR A 31 4.839 -6.806 -2.516 1.00 0.00 N ATOM 475 CA TYR A 31 4.231 -7.894 -1.759 1.00 0.00 C ATOM 476 C TYR A 31 3.563 -8.906 -2.686 1.00 0.00 C ATOM 477 O TYR A 31 3.728 -10.115 -2.521 1.00 0.00 O ATOM 478 CB TYR A 31 3.206 -7.342 -0.767 1.00 0.00 C ATOM 479 CG TYR A 31 3.088 -8.156 0.501 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.996 -7.994 1.540 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.069 -9.086 0.660 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.892 -8.737 2.701 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.958 -9.832 1.818 1.00 0.00 C ATOM 484 CZ TYR A 31 2.872 -9.654 2.835 1.00 0.00 C ATOM 485 OH TYR A 31 2.765 -10.395 3.989 1.00 0.00 O ATOM 0 H TYR A 31 4.323 -5.927 -2.480 1.00 0.00 H new ATOM 0 HA TYR A 31 5.024 -8.403 -1.211 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.479 -6.319 -0.507 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.231 -7.298 -1.252 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.796 -7.276 1.439 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.351 -9.229 -0.134 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.607 -8.600 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.159 -10.551 1.926 1.00 0.00 H new ATOM 0 HH TYR A 31 1.992 -10.994 3.923 1.00 0.00 H new ATOM 495 N HIS A 32 2.805 -8.406 -3.655 1.00 0.00 N ATOM 496 CA HIS A 32 2.112 -9.270 -4.603 1.00 0.00 C ATOM 497 C HIS A 32 2.869 -9.348 -5.926 1.00 0.00 C ATOM 498 O HIS A 32 2.274 -9.250 -7.000 1.00 0.00 O ATOM 499 CB HIS A 32 0.690 -8.760 -4.842 1.00 0.00 C ATOM 500 CG HIS A 32 -0.162 -8.759 -3.610 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.087 -9.736 -3.313 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.221 -7.864 -2.591 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.668 -9.409 -2.149 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.177 -8.284 -1.672 1.00 0.00 N ATOM 0 H HIS A 32 2.655 -7.408 -3.805 1.00 0.00 H new ATOM 0 HA HIS A 32 2.064 -10.272 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.739 -7.747 -5.241 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.214 -9.379 -5.602 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -1.293 -10.560 -3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.378 -6.969 -2.507 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.438 -9.992 -1.666 1.00 0.00 H new ATOM 512 N LYS A 33 4.181 -9.528 -5.839 1.00 0.00 N ATOM 513 CA LYS A 33 5.020 -9.622 -7.029 1.00 0.00 C ATOM 514 C LYS A 33 6.196 -10.565 -6.792 1.00 0.00 C ATOM 515 O LYS A 33 7.354 -10.146 -6.789 1.00 0.00 O ATOM 516 CB LYS A 33 5.527 -8.235 -7.432 1.00 0.00 C ATOM 517 CG LYS A 33 4.706 -7.586 -8.534 1.00 0.00 C ATOM 518 CD LYS A 33 5.569 -6.722 -9.437 1.00 0.00 C ATOM 519 CE LYS A 33 4.782 -6.197 -10.626 1.00 0.00 C ATOM 520 NZ LYS A 33 4.135 -7.297 -11.394 1.00 0.00 N ATOM 0 H LYS A 33 4.688 -9.612 -4.958 1.00 0.00 H new ATOM 0 HA LYS A 33 4.416 -10.026 -7.841 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.522 -7.586 -6.556 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.563 -8.317 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.217 -8.358 -9.127 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.918 -6.977 -8.091 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.969 -5.884 -8.866 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.421 -7.302 -9.791 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.019 -5.500 -10.277 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.448 -5.638 -11.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.180 -7.084 -12.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.632 -8.191 -11.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.141 -7.386 -11.103 1.00 0.00 H new ATOM 534 N ASN A 34 5.889 -11.842 -6.593 1.00 0.00 N ATOM 535 CA ASN A 34 6.917 -12.849 -6.356 1.00 0.00 C ATOM 536 C ASN A 34 6.653 -14.101 -7.184 1.00 0.00 C ATOM 537 O ASN A 34 6.954 -15.216 -6.758 1.00 0.00 O ATOM 538 CB ASN A 34 6.975 -13.209 -4.870 1.00 0.00 C ATOM 539 CG ASN A 34 7.897 -12.293 -4.089 1.00 0.00 C ATOM 540 OD1 ASN A 34 7.495 -11.691 -3.093 1.00 0.00 O ATOM 541 ND2 ASN A 34 9.142 -12.184 -4.539 1.00 0.00 N ATOM 0 H ASN A 34 4.936 -12.205 -6.591 1.00 0.00 H new ATOM 0 HA ASN A 34 7.877 -12.431 -6.659 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.972 -13.157 -4.447 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.314 -14.239 -4.761 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.808 -11.583 -4.055 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.432 -12.702 -5.369 1.00 0.00 H new ATOM 548 N LYS A 35 6.087 -13.910 -8.372 1.00 0.00 N ATOM 549 CA LYS A 35 5.781 -15.023 -9.262 1.00 0.00 C ATOM 550 C LYS A 35 4.801 -15.992 -8.606 1.00 0.00 C ATOM 551 O LYS A 35 5.188 -17.070 -8.154 1.00 0.00 O ATOM 552 CB LYS A 35 7.064 -15.760 -9.651 1.00 0.00 C ATOM 553 CG LYS A 35 7.038 -16.323 -11.062 1.00 0.00 C ATOM 554 CD LYS A 35 5.946 -17.368 -11.226 1.00 0.00 C ATOM 555 CE LYS A 35 4.724 -16.793 -11.923 1.00 0.00 C ATOM 556 NZ LYS A 35 3.570 -17.733 -11.888 1.00 0.00 N ATOM 0 H LYS A 35 5.831 -12.994 -8.740 1.00 0.00 H new ATOM 0 HA LYS A 35 5.316 -14.619 -10.161 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.908 -15.077 -9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.233 -16.575 -8.947 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.878 -15.514 -11.775 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.006 -16.767 -11.295 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.331 -18.211 -11.800 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.660 -17.753 -10.247 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.442 -15.855 -11.446 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.972 -16.562 -12.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.232 -17.904 -12.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.868 -18.633 -11.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.802 -17.319 -11.322 1.00 0.00 H new ATOM 570 N PRO A 36 3.510 -15.619 -8.545 1.00 0.00 N ATOM 571 CA PRO A 36 2.473 -16.461 -7.940 1.00 0.00 C ATOM 572 C PRO A 36 2.164 -17.695 -8.783 1.00 0.00 C ATOM 573 O PRO A 36 1.331 -17.586 -9.707 1.00 0.00 O ATOM 574 CB PRO A 36 1.256 -15.536 -7.880 1.00 0.00 C ATOM 575 CG PRO A 36 1.474 -14.552 -8.976 1.00 0.00 C ATOM 576 CD PRO A 36 2.963 -14.350 -9.061 1.00 0.00 C ATOM 577 OXT PRO A 36 2.759 -18.759 -8.511 1.00 1.00 O ATOM 0 HA PRO A 36 2.778 -16.850 -6.968 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.329 -16.091 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.183 -15.041 -6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.076 -14.925 -9.920 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.964 -13.612 -8.764 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.285 -14.160 -10.085 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.288 -13.499 -8.462 1.00 0.00 H new TER 585 PRO A 36 HETATM 586 ZN ZN A 37 -1.718 -7.391 0.021 1.00 1.00 ZN