USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 28:sc= 0.348 USER MOD Single : A 6 SER OG : rot -55:sc= 0.317 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.443) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0902) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.673 (180deg=-1.26) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0361 X(o=-0.036,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0254 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00158 USER MOD Single : A 27 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 30 GLN : amide:sc= -5.36 X(o=-5.4,f=-5.6!) USER MOD Single : A 32 GLN : amide:sc= -0.013 K(o=-0.013,f=-1.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0355 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.598 -16.031 -3.789 1.00 0.00 N ATOM 2 CA GLY A 1 8.801 -14.940 -2.854 1.00 0.00 C ATOM 3 C GLY A 1 7.579 -14.052 -2.725 1.00 0.00 C ATOM 4 O GLY A 1 6.765 -14.233 -1.819 1.00 0.00 O ATOM 0 H1 GLY A 1 9.461 -16.608 -3.842 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.805 -16.622 -3.466 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.381 -15.646 -4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.056 -15.347 -1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.650 -14.339 -3.180 1.00 0.00 H new ATOM 8 N SER A 2 7.450 -13.089 -3.632 1.00 0.00 N ATOM 9 CA SER A 2 6.322 -12.166 -3.612 1.00 0.00 C ATOM 10 C SER A 2 5.298 -12.537 -4.681 1.00 0.00 C ATOM 11 O SER A 2 5.547 -13.401 -5.522 1.00 0.00 O ATOM 12 CB SER A 2 6.805 -10.731 -3.829 1.00 0.00 C ATOM 13 OG SER A 2 7.590 -10.287 -2.736 1.00 0.00 O ATOM 0 H SER A 2 8.113 -12.928 -4.390 1.00 0.00 H new ATOM 0 HA SER A 2 5.844 -12.237 -2.635 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.390 -10.676 -4.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.947 -10.071 -3.957 1.00 0.00 H new ATOM 0 HG SER A 2 7.888 -9.368 -2.899 1.00 0.00 H new ATOM 19 N SER A 3 4.145 -11.877 -4.641 1.00 0.00 N ATOM 20 CA SER A 3 3.081 -12.139 -5.603 1.00 0.00 C ATOM 21 C SER A 3 2.110 -10.964 -5.673 1.00 0.00 C ATOM 22 O SER A 3 1.554 -10.542 -4.659 1.00 0.00 O ATOM 23 CB SER A 3 2.327 -13.416 -5.227 1.00 0.00 C ATOM 24 OG SER A 3 1.720 -14.004 -6.364 1.00 0.00 O ATOM 0 H SER A 3 3.924 -11.157 -3.953 1.00 0.00 H new ATOM 0 HA SER A 3 3.537 -12.270 -6.584 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.015 -14.127 -4.770 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.565 -13.186 -4.482 1.00 0.00 H new ATOM 0 HG SER A 3 1.246 -14.819 -6.097 1.00 0.00 H new ATOM 30 N GLY A 4 1.912 -10.438 -6.878 1.00 0.00 N ATOM 31 CA GLY A 4 1.009 -9.317 -7.059 1.00 0.00 C ATOM 32 C GLY A 4 -0.290 -9.489 -6.296 1.00 0.00 C ATOM 33 O GLY A 4 -0.652 -10.602 -5.917 1.00 0.00 O ATOM 0 H GLY A 4 2.361 -10.769 -7.732 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.501 -8.402 -6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.790 -9.198 -8.120 1.00 0.00 H new ATOM 37 N SER A 5 -0.991 -8.383 -6.068 1.00 0.00 N ATOM 38 CA SER A 5 -2.254 -8.415 -5.339 1.00 0.00 C ATOM 39 C SER A 5 -3.287 -9.258 -6.081 1.00 0.00 C ATOM 40 O SER A 5 -3.548 -9.040 -7.265 1.00 0.00 O ATOM 41 CB SER A 5 -2.787 -6.996 -5.137 1.00 0.00 C ATOM 42 OG SER A 5 -3.143 -6.403 -6.374 1.00 0.00 O ATOM 0 H SER A 5 -0.706 -7.454 -6.377 1.00 0.00 H new ATOM 0 HA SER A 5 -2.072 -8.868 -4.365 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.656 -7.021 -4.479 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.030 -6.387 -4.643 1.00 0.00 H new ATOM 0 HG SER A 5 -3.406 -7.102 -7.008 1.00 0.00 H new ATOM 48 N SER A 6 -3.873 -10.221 -5.377 1.00 0.00 N ATOM 49 CA SER A 6 -4.875 -11.099 -5.968 1.00 0.00 C ATOM 50 C SER A 6 -6.075 -11.257 -5.039 1.00 0.00 C ATOM 51 O SER A 6 -6.619 -12.350 -4.889 1.00 0.00 O ATOM 52 CB SER A 6 -4.267 -12.470 -6.272 1.00 0.00 C ATOM 53 OG SER A 6 -5.139 -13.247 -7.074 1.00 0.00 O ATOM 0 H SER A 6 -3.671 -10.413 -4.396 1.00 0.00 H new ATOM 0 HA SER A 6 -5.216 -10.646 -6.899 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.313 -12.343 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.061 -12.995 -5.339 1.00 0.00 H new ATOM 0 HG SER A 6 -6.014 -13.312 -6.638 1.00 0.00 H new ATOM 59 N GLY A 7 -6.483 -10.155 -4.416 1.00 0.00 N ATOM 60 CA GLY A 7 -7.615 -10.192 -3.510 1.00 0.00 C ATOM 61 C GLY A 7 -7.623 -11.434 -2.641 1.00 0.00 C ATOM 62 O GLY A 7 -8.659 -12.078 -2.474 1.00 0.00 O ATOM 0 H GLY A 7 -6.049 -9.238 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.596 -9.307 -2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.539 -10.150 -4.086 1.00 0.00 H new ATOM 66 N THR A 8 -6.463 -11.774 -2.087 1.00 0.00 N ATOM 67 CA THR A 8 -6.339 -12.949 -1.233 1.00 0.00 C ATOM 68 C THR A 8 -6.536 -12.586 0.234 1.00 0.00 C ATOM 69 O THR A 8 -6.075 -11.541 0.692 1.00 0.00 O ATOM 70 CB THR A 8 -4.965 -13.624 -1.403 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.785 -14.031 -2.764 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.838 -14.831 -0.486 1.00 0.00 C ATOM 0 H THR A 8 -5.596 -11.252 -2.215 1.00 0.00 H new ATOM 0 HA THR A 8 -7.119 -13.646 -1.540 1.00 0.00 H new ATOM 0 HB THR A 8 -4.194 -12.902 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.909 -14.458 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.860 -15.291 -0.624 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.947 -14.513 0.551 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.617 -15.555 -0.727 1.00 0.00 H new ATOM 80 N GLY A 9 -7.223 -13.456 0.968 1.00 0.00 N ATOM 81 CA GLY A 9 -7.469 -13.209 2.376 1.00 0.00 C ATOM 82 C GLY A 9 -8.928 -13.375 2.749 1.00 0.00 C ATOM 83 O GLY A 9 -9.685 -14.036 2.038 1.00 0.00 O ATOM 0 H GLY A 9 -7.614 -14.328 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.865 -13.893 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.146 -12.198 2.626 1.00 0.00 H new ATOM 87 N GLU A 10 -9.324 -12.775 3.867 1.00 0.00 N ATOM 88 CA GLU A 10 -10.703 -12.863 4.333 1.00 0.00 C ATOM 89 C GLU A 10 -11.419 -11.525 4.170 1.00 0.00 C ATOM 90 O GLU A 10 -12.552 -11.355 4.620 1.00 0.00 O ATOM 91 CB GLU A 10 -10.742 -13.300 5.799 1.00 0.00 C ATOM 92 CG GLU A 10 -12.111 -13.775 6.257 1.00 0.00 C ATOM 93 CD GLU A 10 -12.308 -15.265 6.056 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.359 -15.706 4.889 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.411 -15.991 7.067 1.00 0.00 O ATOM 0 H GLU A 10 -8.710 -12.223 4.466 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.218 -13.607 3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.019 -14.102 5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.428 -12.466 6.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.241 -13.534 7.312 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.882 -13.233 5.709 1.00 0.00 H new ATOM 102 N LYS A 11 -10.749 -10.577 3.524 1.00 0.00 N ATOM 103 CA LYS A 11 -11.318 -9.254 3.300 1.00 0.00 C ATOM 104 C LYS A 11 -10.897 -8.703 1.942 1.00 0.00 C ATOM 105 O LYS A 11 -9.775 -8.915 1.480 1.00 0.00 O ATOM 106 CB LYS A 11 -10.883 -8.294 4.409 1.00 0.00 C ATOM 107 CG LYS A 11 -11.216 -8.787 5.807 1.00 0.00 C ATOM 108 CD LYS A 11 -10.312 -8.154 6.852 1.00 0.00 C ATOM 109 CE LYS A 11 -10.664 -8.628 8.253 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.297 -7.622 9.288 1.00 0.00 N ATOM 0 H LYS A 11 -9.810 -10.701 3.146 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.404 -9.347 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.807 -8.132 4.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.362 -7.328 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.256 -8.556 6.037 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.114 -9.872 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.273 -8.401 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.399 -7.069 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.733 -8.833 8.309 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.148 -9.566 8.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.246 -8.084 10.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.372 -7.207 9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.017 -6.872 9.313 1.00 0.00 H new ATOM 124 N PRO A 12 -11.815 -7.978 1.285 1.00 0.00 N ATOM 125 CA PRO A 12 -11.560 -7.380 -0.029 1.00 0.00 C ATOM 126 C PRO A 12 -10.560 -6.231 0.042 1.00 0.00 C ATOM 127 O PRO A 12 -10.179 -5.663 -0.982 1.00 0.00 O ATOM 128 CB PRO A 12 -12.936 -6.866 -0.457 1.00 0.00 C ATOM 129 CG PRO A 12 -13.670 -6.637 0.819 1.00 0.00 C ATOM 130 CD PRO A 12 -13.172 -7.686 1.776 1.00 0.00 C ATOM 0 HA PRO A 12 -11.122 -8.095 -0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.852 -5.946 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.452 -7.592 -1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.480 -5.635 1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.746 -6.723 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.158 -7.319 2.802 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.804 -8.574 1.763 1.00 0.00 H new ATOM 138 N TYR A 13 -10.137 -5.894 1.255 1.00 0.00 N ATOM 139 CA TYR A 13 -9.182 -4.811 1.458 1.00 0.00 C ATOM 140 C TYR A 13 -7.906 -5.327 2.115 1.00 0.00 C ATOM 141 O TYR A 13 -7.925 -5.791 3.255 1.00 0.00 O ATOM 142 CB TYR A 13 -9.804 -3.710 2.320 1.00 0.00 C ATOM 143 CG TYR A 13 -11.265 -3.460 2.021 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.695 -3.195 0.727 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.215 -3.490 3.034 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.028 -2.965 0.451 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.552 -3.263 2.767 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.953 -3.001 1.474 1.00 0.00 C ATOM 149 OH TYR A 13 -15.283 -2.774 1.202 1.00 0.00 O ATOM 0 H TYR A 13 -10.440 -6.355 2.113 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.925 -4.398 0.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.698 -3.979 3.371 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.248 -2.785 2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.974 -3.168 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.904 -3.694 4.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.345 -2.758 -0.560 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.278 -3.291 3.566 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.802 -2.836 2.031 1.00 0.00 H new ATOM 159 N GLU A 14 -6.797 -5.241 1.387 1.00 0.00 N ATOM 160 CA GLU A 14 -5.510 -5.699 1.899 1.00 0.00 C ATOM 161 C GLU A 14 -4.396 -4.728 1.517 1.00 0.00 C ATOM 162 O GLU A 14 -4.429 -4.117 0.448 1.00 0.00 O ATOM 163 CB GLU A 14 -5.191 -7.095 1.362 1.00 0.00 C ATOM 164 CG GLU A 14 -4.266 -7.897 2.262 1.00 0.00 C ATOM 165 CD GLU A 14 -3.743 -9.153 1.593 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.485 -9.746 0.782 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.592 -9.542 1.880 1.00 0.00 O ATOM 0 H GLU A 14 -6.764 -4.859 0.442 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.574 -5.742 2.986 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.122 -7.646 1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.734 -7.000 0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.424 -7.272 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.799 -8.170 3.173 1.00 0.00 H new ATOM 174 N CYS A 15 -3.411 -4.591 2.398 1.00 0.00 N ATOM 175 CA CYS A 15 -2.287 -3.695 2.156 1.00 0.00 C ATOM 176 C CYS A 15 -1.274 -4.336 1.212 1.00 0.00 C ATOM 177 O CYS A 15 -0.649 -5.343 1.544 1.00 0.00 O ATOM 178 CB CYS A 15 -1.608 -3.327 3.477 1.00 0.00 C ATOM 179 SG CYS A 15 -0.667 -1.768 3.419 1.00 0.00 S ATOM 0 H CYS A 15 -3.369 -5.090 3.287 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.671 -2.789 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.367 -3.252 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.935 -4.135 3.765 1.00 0.00 H new ATOM 184 N LYS A 16 -1.117 -3.745 0.032 1.00 0.00 N ATOM 185 CA LYS A 16 -0.180 -4.255 -0.961 1.00 0.00 C ATOM 186 C LYS A 16 1.243 -3.799 -0.652 1.00 0.00 C ATOM 187 O LYS A 16 2.181 -4.128 -1.378 1.00 0.00 O ATOM 188 CB LYS A 16 -0.583 -3.788 -2.361 1.00 0.00 C ATOM 189 CG LYS A 16 -0.624 -2.277 -2.510 1.00 0.00 C ATOM 190 CD LYS A 16 0.723 -1.722 -2.941 1.00 0.00 C ATOM 191 CE LYS A 16 0.694 -0.205 -3.047 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.208 0.257 -4.138 1.00 0.00 N ATOM 0 H LYS A 16 -1.627 -2.911 -0.260 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.210 -5.344 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.119 -4.197 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.565 -4.195 -2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.383 -2.003 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.918 -1.825 -1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.487 -2.023 -2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.002 -2.150 -3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.364 0.219 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.703 0.166 -3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.086 1.280 -4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.027 -0.245 -5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.196 0.059 -3.879 1.00 0.00 H new ATOM 206 N GLU A 17 1.395 -3.042 0.430 1.00 0.00 N ATOM 207 CA GLU A 17 2.704 -2.542 0.834 1.00 0.00 C ATOM 208 C GLU A 17 3.379 -3.509 1.803 1.00 0.00 C ATOM 209 O GLU A 17 4.580 -3.763 1.707 1.00 0.00 O ATOM 210 CB GLU A 17 2.569 -1.163 1.483 1.00 0.00 C ATOM 211 CG GLU A 17 1.767 -0.176 0.653 1.00 0.00 C ATOM 212 CD GLU A 17 2.209 1.259 0.864 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.425 1.487 1.033 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.338 2.154 0.861 1.00 0.00 O ATOM 0 H GLU A 17 0.629 -2.762 1.042 1.00 0.00 H new ATOM 0 HA GLU A 17 3.324 -2.456 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.095 -1.275 2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.564 -0.754 1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.865 -0.431 -0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.711 -0.268 0.907 1.00 0.00 H new ATOM 221 N CYS A 18 2.599 -4.043 2.737 1.00 0.00 N ATOM 222 CA CYS A 18 3.120 -4.981 3.724 1.00 0.00 C ATOM 223 C CYS A 18 2.292 -6.262 3.748 1.00 0.00 C ATOM 224 O CYS A 18 2.827 -7.357 3.918 1.00 0.00 O ATOM 225 CB CYS A 18 3.127 -4.339 5.113 1.00 0.00 C ATOM 226 SG CYS A 18 1.468 -4.081 5.821 1.00 0.00 S ATOM 0 H CYS A 18 1.603 -3.842 2.831 1.00 0.00 H new ATOM 0 HA CYS A 18 4.142 -5.236 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.705 -4.968 5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.639 -3.379 5.055 1.00 0.00 H new ATOM 231 N GLY A 19 0.982 -6.117 3.575 1.00 0.00 N ATOM 232 CA GLY A 19 0.100 -7.270 3.580 1.00 0.00 C ATOM 233 C GLY A 19 -0.772 -7.327 4.818 1.00 0.00 C ATOM 234 O GLY A 19 -0.594 -8.195 5.674 1.00 0.00 O ATOM 0 H GLY A 19 0.515 -5.221 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.534 -7.243 2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.696 -8.180 3.517 1.00 0.00 H new ATOM 238 N LYS A 20 -1.719 -6.400 4.916 1.00 0.00 N ATOM 239 CA LYS A 20 -2.624 -6.348 6.058 1.00 0.00 C ATOM 240 C LYS A 20 -4.066 -6.154 5.602 1.00 0.00 C ATOM 241 O LYS A 20 -4.378 -5.204 4.885 1.00 0.00 O ATOM 242 CB LYS A 20 -2.220 -5.213 7.003 1.00 0.00 C ATOM 243 CG LYS A 20 -2.642 -5.442 8.444 1.00 0.00 C ATOM 244 CD LYS A 20 -1.724 -4.720 9.415 1.00 0.00 C ATOM 245 CE LYS A 20 -0.549 -5.595 9.827 1.00 0.00 C ATOM 246 NZ LYS A 20 0.419 -5.784 8.711 1.00 0.00 N ATOM 0 H LYS A 20 -1.880 -5.674 4.218 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.554 -7.298 6.588 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.138 -5.088 6.966 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.661 -4.282 6.648 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.666 -5.095 8.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.635 -6.510 8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.353 -3.804 8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.288 -4.426 10.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.039 -5.142 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.917 -6.566 10.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.318 -6.144 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.032 -6.466 8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.583 -4.874 8.236 1.00 0.00 H new ATOM 260 N ALA A 21 -4.942 -7.061 6.023 1.00 0.00 N ATOM 261 CA ALA A 21 -6.352 -6.987 5.660 1.00 0.00 C ATOM 262 C ALA A 21 -7.157 -6.258 6.730 1.00 0.00 C ATOM 263 O ALA A 21 -6.981 -6.497 7.925 1.00 0.00 O ATOM 264 CB ALA A 21 -6.912 -8.384 5.436 1.00 0.00 C ATOM 0 H ALA A 21 -4.700 -7.855 6.616 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.434 -6.421 4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.966 -8.315 5.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.362 -8.872 4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.810 -8.968 6.351 1.00 0.00 H new ATOM 270 N PHE A 22 -8.040 -5.365 6.294 1.00 0.00 N ATOM 271 CA PHE A 22 -8.871 -4.599 7.215 1.00 0.00 C ATOM 272 C PHE A 22 -10.348 -4.731 6.854 1.00 0.00 C ATOM 273 O PHE A 22 -10.709 -4.768 5.678 1.00 0.00 O ATOM 274 CB PHE A 22 -8.461 -3.125 7.200 1.00 0.00 C ATOM 275 CG PHE A 22 -7.015 -2.901 7.540 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.038 -2.983 6.561 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.633 -2.610 8.840 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.707 -2.777 6.871 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.304 -2.403 9.156 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.339 -2.488 8.171 1.00 0.00 C ATOM 0 H PHE A 22 -8.198 -5.154 5.309 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.723 -5.000 8.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.662 -2.710 6.212 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.082 -2.576 7.908 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.320 -3.211 5.544 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.383 -2.544 9.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.956 -2.842 6.098 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.020 -2.175 10.173 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.299 -2.329 8.417 1.00 0.00 H new ATOM 290 N SER A 23 -11.196 -4.803 7.874 1.00 0.00 N ATOM 291 CA SER A 23 -12.633 -4.936 7.666 1.00 0.00 C ATOM 292 C SER A 23 -13.184 -3.738 6.898 1.00 0.00 C ATOM 293 O SER A 23 -14.057 -3.884 6.043 1.00 0.00 O ATOM 294 CB SER A 23 -13.355 -5.071 9.008 1.00 0.00 C ATOM 295 OG SER A 23 -13.094 -3.955 9.841 1.00 0.00 O ATOM 0 H SER A 23 -10.913 -4.771 8.853 1.00 0.00 H new ATOM 0 HA SER A 23 -12.807 -5.836 7.076 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.428 -5.160 8.840 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.033 -5.985 9.507 1.00 0.00 H new ATOM 0 HG SER A 23 -13.568 -4.064 10.692 1.00 0.00 H new ATOM 301 N GLN A 24 -12.666 -2.554 7.210 1.00 0.00 N ATOM 302 CA GLN A 24 -13.106 -1.330 6.551 1.00 0.00 C ATOM 303 C GLN A 24 -11.989 -0.740 5.698 1.00 0.00 C ATOM 304 O GLN A 24 -10.826 -0.719 6.105 1.00 0.00 O ATOM 305 CB GLN A 24 -13.569 -0.305 7.587 1.00 0.00 C ATOM 306 CG GLN A 24 -14.937 -0.610 8.176 1.00 0.00 C ATOM 307 CD GLN A 24 -15.659 0.636 8.650 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.843 0.824 8.372 1.00 0.00 O ATOM 309 NE2 GLN A 24 -14.948 1.494 9.372 1.00 0.00 N ATOM 0 H GLN A 24 -11.941 -2.417 7.915 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.943 -1.579 5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.837 -0.260 8.394 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.594 0.681 7.124 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.546 -1.116 7.427 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.823 -1.300 9.012 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.969 1.298 9.579 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.381 2.349 9.720 1.00 0.00 H new ATOM 318 N THR A 25 -12.347 -0.260 4.511 1.00 0.00 N ATOM 319 CA THR A 25 -11.374 0.330 3.599 1.00 0.00 C ATOM 320 C THR A 25 -10.618 1.473 4.267 1.00 0.00 C ATOM 321 O THR A 25 -9.397 1.577 4.146 1.00 0.00 O ATOM 322 CB THR A 25 -12.051 0.855 2.319 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.030 1.845 2.654 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.712 -0.280 1.551 1.00 0.00 C ATOM 0 H THR A 25 -13.304 -0.268 4.158 1.00 0.00 H new ATOM 0 HA THR A 25 -10.671 -0.459 3.332 1.00 0.00 H new ATOM 0 HB THR A 25 -11.284 1.302 1.686 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.455 2.175 1.835 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.183 0.116 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.959 -1.017 1.272 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.468 -0.752 2.179 1.00 0.00 H new ATOM 332 N THR A 26 -11.351 2.329 4.972 1.00 0.00 N ATOM 333 CA THR A 26 -10.749 3.465 5.659 1.00 0.00 C ATOM 334 C THR A 26 -9.541 3.033 6.482 1.00 0.00 C ATOM 335 O THR A 26 -8.430 3.523 6.278 1.00 0.00 O ATOM 336 CB THR A 26 -11.763 4.164 6.583 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.505 3.189 7.324 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.720 5.032 5.779 1.00 0.00 C ATOM 0 H THR A 26 -12.362 2.257 5.082 1.00 0.00 H new ATOM 0 HA THR A 26 -10.428 4.166 4.889 1.00 0.00 H new ATOM 0 HB THR A 26 -11.211 4.802 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.146 3.642 7.910 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.427 5.515 6.453 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.155 5.792 5.239 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.264 4.411 5.068 1.00 0.00 H new ATOM 346 N HIS A 27 -9.765 2.111 7.414 1.00 0.00 N ATOM 347 CA HIS A 27 -8.694 1.612 8.268 1.00 0.00 C ATOM 348 C HIS A 27 -7.436 1.328 7.453 1.00 0.00 C ATOM 349 O HIS A 27 -6.333 1.718 7.838 1.00 0.00 O ATOM 350 CB HIS A 27 -9.142 0.343 8.995 1.00 0.00 C ATOM 351 CG HIS A 27 -8.465 0.138 10.315 1.00 0.00 C ATOM 352 ND1 HIS A 27 -8.967 -0.687 11.298 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.316 0.656 10.811 1.00 0.00 C ATOM 354 CE1 HIS A 27 -8.158 -0.667 12.343 1.00 0.00 C ATOM 355 NE2 HIS A 27 -7.148 0.140 12.072 1.00 0.00 N ATOM 0 H HIS A 27 -10.678 1.695 7.596 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.462 2.381 9.004 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.220 0.385 9.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.946 -0.519 8.358 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.655 1.346 10.308 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.299 -1.217 13.262 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.370 0.346 12.698 1.00 0.00 H new ATOM 363 N LEU A 28 -7.609 0.647 6.325 1.00 0.00 N ATOM 364 CA LEU A 28 -6.488 0.311 5.455 1.00 0.00 C ATOM 365 C LEU A 28 -5.756 1.568 4.999 1.00 0.00 C ATOM 366 O LEU A 28 -4.532 1.658 5.101 1.00 0.00 O ATOM 367 CB LEU A 28 -6.979 -0.477 4.239 1.00 0.00 C ATOM 368 CG LEU A 28 -5.995 -0.597 3.075 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.747 -1.352 3.507 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.653 -1.287 1.889 1.00 0.00 C ATOM 0 H LEU A 28 -8.515 0.317 5.992 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.792 -0.306 6.023 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.248 -1.481 4.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.891 -0.007 3.871 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.701 0.407 2.769 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.058 -1.428 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.264 -0.818 4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.024 -2.352 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.938 -1.364 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.977 -2.286 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.516 -0.707 1.564 1.00 0.00 H new ATOM 382 N ILE A 29 -6.513 2.538 4.497 1.00 0.00 N ATOM 383 CA ILE A 29 -5.936 3.792 4.028 1.00 0.00 C ATOM 384 C ILE A 29 -5.181 4.502 5.147 1.00 0.00 C ATOM 385 O ILE A 29 -4.066 4.982 4.948 1.00 0.00 O ATOM 386 CB ILE A 29 -7.019 4.737 3.474 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.813 4.044 2.366 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.387 6.021 2.958 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.211 4.596 2.188 1.00 0.00 C ATOM 0 H ILE A 29 -7.527 2.480 4.405 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.241 3.540 3.227 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.706 4.992 4.281 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.270 4.141 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.877 2.979 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.165 6.679 2.570 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.862 6.521 3.772 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.681 5.785 2.162 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.715 4.057 1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.771 4.474 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.155 5.655 1.935 1.00 0.00 H new ATOM 401 N GLN A 30 -5.797 4.563 6.323 1.00 0.00 N ATOM 402 CA GLN A 30 -5.182 5.213 7.474 1.00 0.00 C ATOM 403 C GLN A 30 -3.903 4.492 7.887 1.00 0.00 C ATOM 404 O GLN A 30 -3.012 5.087 8.495 1.00 0.00 O ATOM 405 CB GLN A 30 -6.161 5.252 8.648 1.00 0.00 C ATOM 406 CG GLN A 30 -7.249 6.303 8.498 1.00 0.00 C ATOM 407 CD GLN A 30 -7.816 6.361 7.093 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.146 6.803 6.159 1.00 0.00 O ATOM 409 NE2 GLN A 30 -9.056 5.913 6.936 1.00 0.00 N ATOM 0 H GLN A 30 -6.721 4.170 6.504 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.927 6.234 7.189 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.626 4.272 8.755 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.606 5.444 9.567 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.054 6.090 9.202 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.844 7.280 8.763 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -9.574 5.555 7.738 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -9.490 5.926 6.013 1.00 0.00 H new ATOM 418 N HIS A 31 -3.818 3.209 7.553 1.00 0.00 N ATOM 419 CA HIS A 31 -2.647 2.406 7.890 1.00 0.00 C ATOM 420 C HIS A 31 -1.498 2.694 6.929 1.00 0.00 C ATOM 421 O HIS A 31 -0.328 2.593 7.299 1.00 0.00 O ATOM 422 CB HIS A 31 -2.996 0.918 7.856 1.00 0.00 C ATOM 423 CG HIS A 31 -1.801 0.026 7.715 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.953 -0.268 8.762 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.314 -0.639 6.641 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.004 -1.073 8.338 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.193 -1.315 7.054 1.00 0.00 N ATOM 0 H HIS A 31 -4.546 2.702 7.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.330 2.673 8.898 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.528 0.657 8.771 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.678 0.732 7.026 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.050 0.082 9.715 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.730 -0.638 5.644 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.811 -1.467 8.939 1.00 0.00 H new ATOM 435 N GLN A 32 -1.839 3.051 5.695 1.00 0.00 N ATOM 436 CA GLN A 32 -0.835 3.351 4.681 1.00 0.00 C ATOM 437 C GLN A 32 0.015 4.548 5.095 1.00 0.00 C ATOM 438 O GLN A 32 1.038 4.839 4.476 1.00 0.00 O ATOM 439 CB GLN A 32 -1.506 3.627 3.335 1.00 0.00 C ATOM 440 CG GLN A 32 -2.374 2.481 2.841 1.00 0.00 C ATOM 441 CD GLN A 32 -2.473 2.434 1.329 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.095 3.382 0.640 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.982 1.326 0.803 1.00 0.00 N ATOM 0 H GLN A 32 -2.803 3.140 5.373 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.183 2.483 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.118 4.525 3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.737 3.836 2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.965 1.538 3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.374 2.579 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.283 0.564 1.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.072 1.237 -0.209 1.00 0.00 H new ATOM 452 N ARG A 33 -0.417 5.240 6.144 1.00 0.00 N ATOM 453 CA ARG A 33 0.303 6.407 6.639 1.00 0.00 C ATOM 454 C ARG A 33 1.649 6.003 7.234 1.00 0.00 C ATOM 455 O ARG A 33 2.596 6.789 7.243 1.00 0.00 O ATOM 456 CB ARG A 33 -0.532 7.140 7.690 1.00 0.00 C ATOM 457 CG ARG A 33 -1.818 7.735 7.140 1.00 0.00 C ATOM 458 CD ARG A 33 -2.507 8.619 8.169 1.00 0.00 C ATOM 459 NE ARG A 33 -3.689 9.278 7.619 1.00 0.00 N ATOM 460 CZ ARG A 33 -4.492 10.061 8.331 1.00 0.00 C ATOM 461 NH1 ARG A 33 -4.241 10.280 9.615 1.00 0.00 N ATOM 462 NH2 ARG A 33 -5.548 10.626 7.760 1.00 0.00 N ATOM 0 H ARG A 33 -1.262 5.013 6.668 1.00 0.00 H new ATOM 0 HA ARG A 33 0.483 7.076 5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.777 6.447 8.495 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.069 7.937 8.128 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.597 8.319 6.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.492 6.933 6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.795 8.016 9.030 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.806 9.372 8.528 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.910 9.129 6.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.430 9.847 10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.859 10.882 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.744 10.459 6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.164 11.227 8.308 1.00 0.00 H new ATOM 476 N VAL A 34 1.725 4.772 7.730 1.00 0.00 N ATOM 477 CA VAL A 34 2.955 4.264 8.327 1.00 0.00 C ATOM 478 C VAL A 34 3.957 3.852 7.254 1.00 0.00 C ATOM 479 O VAL A 34 5.154 3.736 7.519 1.00 0.00 O ATOM 480 CB VAL A 34 2.677 3.057 9.243 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.544 3.370 10.209 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.356 1.822 8.415 1.00 0.00 C ATOM 0 H VAL A 34 0.950 4.109 7.730 1.00 0.00 H new ATOM 0 HA VAL A 34 3.376 5.074 8.922 1.00 0.00 H new ATOM 0 HB VAL A 34 3.574 2.852 9.826 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.362 2.506 10.848 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.818 4.226 10.826 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.640 3.602 9.646 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.162 0.979 9.079 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.474 2.013 7.804 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.202 1.588 7.768 1.00 0.00 H new ATOM 492 N HIS A 35 3.460 3.634 6.040 1.00 0.00 N ATOM 493 CA HIS A 35 4.312 3.236 4.925 1.00 0.00 C ATOM 494 C HIS A 35 4.832 4.459 4.176 1.00 0.00 C ATOM 495 O HIS A 35 5.813 4.377 3.435 1.00 0.00 O ATOM 496 CB HIS A 35 3.544 2.325 3.968 1.00 0.00 C ATOM 497 CG HIS A 35 3.318 0.945 4.505 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.312 0.197 5.100 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.203 0.179 4.537 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.819 -0.970 5.473 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.541 -1.006 5.143 1.00 0.00 N ATOM 0 H HIS A 35 2.472 3.726 5.804 1.00 0.00 H new ATOM 0 HA HIS A 35 5.164 2.689 5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.580 2.780 3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.092 2.255 3.028 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.278 0.498 5.232 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.229 0.449 4.157 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.368 -1.760 5.964 1.00 0.00 H new ATOM 509 N THR A 36 4.168 5.594 4.372 1.00 0.00 N ATOM 510 CA THR A 36 4.561 6.833 3.713 1.00 0.00 C ATOM 511 C THR A 36 5.252 7.779 4.689 1.00 0.00 C ATOM 512 O THR A 36 6.067 8.610 4.291 1.00 0.00 O ATOM 513 CB THR A 36 3.346 7.550 3.094 1.00 0.00 C ATOM 514 OG1 THR A 36 3.783 8.663 2.306 1.00 0.00 O ATOM 515 CG2 THR A 36 2.392 8.033 4.177 1.00 0.00 C ATOM 0 H THR A 36 3.355 5.680 4.982 1.00 0.00 H new ATOM 0 HA THR A 36 5.257 6.562 2.919 1.00 0.00 H new ATOM 0 HB THR A 36 2.818 6.839 2.458 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.005 9.112 1.915 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.542 8.536 3.715 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.038 7.181 4.757 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.912 8.729 4.836 1.00 0.00 H new ATOM 523 N GLY A 37 4.920 7.647 5.970 1.00 0.00 N ATOM 524 CA GLY A 37 5.519 8.496 6.983 1.00 0.00 C ATOM 525 C GLY A 37 6.557 7.766 7.812 1.00 0.00 C ATOM 526 O GLY A 37 6.491 7.766 9.040 1.00 0.00 O ATOM 0 H GLY A 37 4.247 6.967 6.324 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.983 9.358 6.503 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.738 8.879 7.640 1.00 0.00 H new ATOM 530 N GLU A 38 7.518 7.142 7.138 1.00 0.00 N ATOM 531 CA GLU A 38 8.573 6.403 7.821 1.00 0.00 C ATOM 532 C GLU A 38 9.944 6.993 7.505 1.00 0.00 C ATOM 533 O GLU A 38 10.185 7.475 6.398 1.00 0.00 O ATOM 534 CB GLU A 38 8.536 4.927 7.418 1.00 0.00 C ATOM 535 CG GLU A 38 9.646 4.097 8.042 1.00 0.00 C ATOM 536 CD GLU A 38 9.500 3.966 9.546 1.00 0.00 C ATOM 537 OE1 GLU A 38 8.354 4.020 10.039 1.00 0.00 O ATOM 538 OE2 GLU A 38 10.534 3.808 10.229 1.00 0.00 O ATOM 0 H GLU A 38 7.588 7.134 6.120 1.00 0.00 H new ATOM 0 HA GLU A 38 8.401 6.484 8.894 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.573 4.505 7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.605 4.854 6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.649 3.104 7.593 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.609 4.553 7.812 1.00 0.00 H new ATOM 545 N LYS A 39 10.839 6.954 8.486 1.00 0.00 N ATOM 546 CA LYS A 39 12.187 7.484 8.314 1.00 0.00 C ATOM 547 C LYS A 39 13.234 6.430 8.660 1.00 0.00 C ATOM 548 O LYS A 39 13.000 5.529 9.466 1.00 0.00 O ATOM 549 CB LYS A 39 12.385 8.722 9.191 1.00 0.00 C ATOM 550 CG LYS A 39 12.111 8.475 10.665 1.00 0.00 C ATOM 551 CD LYS A 39 10.655 8.733 11.012 1.00 0.00 C ATOM 552 CE LYS A 39 10.492 9.131 12.471 1.00 0.00 C ATOM 553 NZ LYS A 39 9.128 8.818 12.982 1.00 0.00 N ATOM 0 H LYS A 39 10.655 6.561 9.409 1.00 0.00 H new ATOM 0 HA LYS A 39 12.311 7.763 7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.408 9.079 9.075 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.729 9.517 8.836 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.369 7.446 10.917 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.750 9.121 11.268 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.262 9.523 10.372 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.067 7.837 10.810 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.235 8.610 13.075 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.685 10.198 12.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.057 9.104 13.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.420 9.335 12.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.953 7.796 12.902 1.00 0.00 H new ATOM 567 N PRO A 40 14.417 6.544 8.039 1.00 0.00 N ATOM 568 CA PRO A 40 15.524 5.611 8.267 1.00 0.00 C ATOM 569 C PRO A 40 16.130 5.759 9.659 1.00 0.00 C ATOM 570 O PRO A 40 17.143 6.435 9.836 1.00 0.00 O ATOM 571 CB PRO A 40 16.545 6.002 7.196 1.00 0.00 C ATOM 572 CG PRO A 40 16.251 7.432 6.897 1.00 0.00 C ATOM 573 CD PRO A 40 14.766 7.594 7.067 1.00 0.00 C ATOM 0 HA PRO A 40 15.199 4.572 8.207 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.566 5.875 7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.442 5.382 6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.795 8.092 7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.558 7.690 5.883 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.510 8.586 7.438 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.237 7.460 6.124 1.00 0.00 H new ATOM 581 N SER A 41 15.503 5.122 10.643 1.00 0.00 N ATOM 582 CA SER A 41 15.979 5.186 12.020 1.00 0.00 C ATOM 583 C SER A 41 16.477 3.822 12.487 1.00 0.00 C ATOM 584 O SER A 41 17.680 3.597 12.613 1.00 0.00 O ATOM 585 CB SER A 41 14.864 5.679 12.945 1.00 0.00 C ATOM 586 OG SER A 41 14.697 7.082 12.839 1.00 0.00 O ATOM 0 H SER A 41 14.665 4.556 10.512 1.00 0.00 H new ATOM 0 HA SER A 41 16.811 5.889 12.058 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.929 5.178 12.692 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.099 5.414 13.976 1.00 0.00 H new ATOM 0 HG SER A 41 13.978 7.372 13.438 1.00 0.00 H new ATOM 592 N GLY A 42 15.541 2.913 12.741 1.00 0.00 N ATOM 593 CA GLY A 42 15.902 1.581 13.191 1.00 0.00 C ATOM 594 C GLY A 42 14.990 1.073 14.290 1.00 0.00 C ATOM 595 O GLY A 42 13.868 1.549 14.464 1.00 0.00 O ATOM 0 H GLY A 42 14.539 3.075 12.643 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.866 0.893 12.346 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.931 1.589 13.552 1.00 0.00 H new ATOM 599 N PRO A 43 15.472 0.080 15.053 1.00 0.00 N ATOM 600 CA PRO A 43 14.707 -0.516 16.152 1.00 0.00 C ATOM 601 C PRO A 43 14.542 0.440 17.328 1.00 0.00 C ATOM 602 O PRO A 43 13.642 0.276 18.152 1.00 0.00 O ATOM 603 CB PRO A 43 15.555 -1.724 16.560 1.00 0.00 C ATOM 604 CG PRO A 43 16.941 -1.371 16.143 1.00 0.00 C ATOM 605 CD PRO A 43 16.801 -0.536 14.901 1.00 0.00 C ATOM 0 HA PRO A 43 13.692 -0.773 15.850 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.498 -1.903 17.634 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.212 -2.633 16.066 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.456 -0.818 16.929 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.529 -2.267 15.946 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.587 0.216 14.831 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.861 -1.144 13.999 1.00 0.00 H new ATOM 613 N SER A 44 15.416 1.439 17.400 1.00 0.00 N ATOM 614 CA SER A 44 15.368 2.420 18.478 1.00 0.00 C ATOM 615 C SER A 44 13.976 3.035 18.592 1.00 0.00 C ATOM 616 O SER A 44 13.422 3.529 17.611 1.00 0.00 O ATOM 617 CB SER A 44 16.406 3.519 18.243 1.00 0.00 C ATOM 618 OG SER A 44 16.339 4.509 19.255 1.00 0.00 O ATOM 0 H SER A 44 16.166 1.590 16.725 1.00 0.00 H new ATOM 0 HA SER A 44 15.597 1.908 19.412 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.404 3.082 18.223 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.239 3.979 17.269 1.00 0.00 H new ATOM 0 HG SER A 44 17.013 5.199 19.083 1.00 0.00 H new ATOM 624 N SER A 45 13.418 3.000 19.798 1.00 0.00 N ATOM 625 CA SER A 45 12.089 3.550 20.041 1.00 0.00 C ATOM 626 C SER A 45 12.156 5.061 20.246 1.00 0.00 C ATOM 627 O SER A 45 13.237 5.636 20.360 1.00 0.00 O ATOM 628 CB SER A 45 11.455 2.886 21.264 1.00 0.00 C ATOM 629 OG SER A 45 10.068 3.168 21.336 1.00 0.00 O ATOM 0 H SER A 45 13.865 2.597 20.622 1.00 0.00 H new ATOM 0 HA SER A 45 11.473 3.346 19.166 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.608 1.808 21.217 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.948 3.238 22.170 1.00 0.00 H new ATOM 0 HG SER A 45 9.686 2.731 22.125 1.00 0.00 H new ATOM 635 N GLY A 46 10.989 5.698 20.291 1.00 0.00 N ATOM 636 CA GLY A 46 10.936 7.135 20.482 1.00 0.00 C ATOM 637 C GLY A 46 9.518 7.648 20.634 1.00 0.00 C ATOM 638 O GLY A 46 9.332 8.757 21.131 1.00 0.00 O ATOM 0 H GLY A 46 10.080 5.244 20.199 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.513 7.402 21.368 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.409 7.629 19.633 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 0.741 -1.899 5.290 1.00 0.00 ZN