USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 438 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 32 HIS : no HD1:sc= -0.357 K(o=-0.36,f=-2.7) USER MOD Set 1.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 15 THR OG1 : rot 112:sc= 1.14 USER MOD Set 2.2: A 17 SER OG : rot -169:sc= 0.667 USER MOD Set 2.3: A 21 GLN : amide:sc= 0.353 X(o=2.2,f=2.3) USER MOD Single : A 1 THR N :NH3+ -130:sc= 0.091 (180deg=-0.546) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 74:sc= 0.66 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0367 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.443 K(o=-0.44,f=-0.96) USER MOD Single : A 25 THR OG1 : rot -28:sc= 0.141 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -44:sc= 0.536 USER MOD Single : A 36 LYS NZ :NH3+ 172:sc=-0.00131 (180deg=-0.0807) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 160:sc= 0.65 USER MOD Single : A 43 SER OG : rot 26:sc= 0.437 USER MOD Single : A 47 GLN : amide:sc=-0.00921 X(o=-0.0092,f=-0.0092) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 112:sc= 0.819 USER MOD Single : A 60 SER OG : rot 180:sc= 0.14 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -0.143 18.485 -10.213 1.00 0.00 N ATOM 2 CA THR A 1 0.765 18.982 -9.163 1.00 0.00 C ATOM 3 C THR A 1 0.540 18.218 -7.852 1.00 0.00 C ATOM 4 O THR A 1 -0.271 17.293 -7.824 1.00 0.00 O ATOM 5 CB THR A 1 0.600 20.500 -8.996 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.733 20.793 -8.634 1.00 0.00 O ATOM 7 CG2 THR A 1 0.943 21.246 -10.292 1.00 0.00 C ATOM 0 H1 THR A 1 0.402 18.277 -11.074 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.614 17.618 -9.883 1.00 0.00 H new ATOM 0 H3 THR A 1 -0.859 19.209 -10.424 1.00 0.00 H new ATOM 0 HA THR A 1 1.798 18.800 -9.461 1.00 0.00 H new ATOM 0 HB THR A 1 1.286 20.830 -8.216 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.837 21.761 -8.526 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.816 22.318 -10.139 1.00 0.00 H new ATOM 0 HG22 THR A 1 1.977 21.039 -10.568 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.280 20.912 -11.090 1.00 0.00 H new ATOM 17 N LYS A 2 1.267 18.578 -6.782 1.00 0.00 N ATOM 18 CA LYS A 2 1.178 17.912 -5.488 1.00 0.00 C ATOM 19 C LYS A 2 -0.245 18.039 -4.934 1.00 0.00 C ATOM 20 O LYS A 2 -0.657 19.117 -4.511 1.00 0.00 O ATOM 21 CB LYS A 2 2.226 18.494 -4.526 1.00 0.00 C ATOM 22 CG LYS A 2 2.280 17.691 -3.216 1.00 0.00 C ATOM 23 CD LYS A 2 3.176 18.336 -2.150 1.00 0.00 C ATOM 24 CE LYS A 2 4.667 18.277 -2.508 1.00 0.00 C ATOM 25 NZ LYS A 2 5.506 18.792 -1.411 1.00 0.00 N ATOM 0 H LYS A 2 1.937 19.347 -6.799 1.00 0.00 H new ATOM 0 HA LYS A 2 1.393 16.850 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.206 18.485 -5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.987 19.535 -4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.270 17.587 -2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.644 16.686 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.881 19.377 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.016 17.834 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.948 17.248 -2.731 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.849 18.860 -3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.508 18.738 -1.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.253 19.782 -1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.350 18.220 -0.557 1.00 0.00 H new ATOM 39 N SER A 3 -0.989 16.928 -4.958 1.00 0.00 N ATOM 40 CA SER A 3 -2.381 16.852 -4.546 1.00 0.00 C ATOM 41 C SER A 3 -2.490 16.603 -3.040 1.00 0.00 C ATOM 42 O SER A 3 -1.483 16.509 -2.338 1.00 0.00 O ATOM 43 CB SER A 3 -3.040 15.719 -5.346 1.00 0.00 C ATOM 44 OG SER A 3 -2.397 14.487 -5.080 1.00 0.00 O ATOM 0 H SER A 3 -0.620 16.032 -5.276 1.00 0.00 H new ATOM 0 HA SER A 3 -2.889 17.795 -4.746 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.096 15.649 -5.086 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.988 15.940 -6.412 1.00 0.00 H new ATOM 0 HG SER A 3 -2.644 14.176 -4.184 1.00 0.00 H new ATOM 50 N THR A 4 -3.728 16.429 -2.561 1.00 0.00 N ATOM 51 CA THR A 4 -3.999 15.817 -1.267 1.00 0.00 C ATOM 52 C THR A 4 -3.579 14.338 -1.297 1.00 0.00 C ATOM 53 O THR A 4 -3.258 13.816 -2.365 1.00 0.00 O ATOM 54 CB THR A 4 -5.479 16.012 -0.894 1.00 0.00 C ATOM 55 OG1 THR A 4 -5.700 15.585 0.435 1.00 0.00 O ATOM 56 CG2 THR A 4 -6.444 15.274 -1.831 1.00 0.00 C ATOM 0 H THR A 4 -4.568 16.712 -3.066 1.00 0.00 H new ATOM 0 HA THR A 4 -3.411 16.303 -0.488 1.00 0.00 H new ATOM 0 HB THR A 4 -5.686 17.077 -0.996 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.643 15.713 0.667 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.470 15.454 -1.511 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.312 15.638 -2.850 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.236 14.205 -1.799 1.00 0.00 H new ATOM 64 N THR A 5 -3.597 13.694 -0.119 1.00 0.00 N ATOM 65 CA THR A 5 -3.076 12.362 0.205 1.00 0.00 C ATOM 66 C THR A 5 -2.355 11.667 -0.961 1.00 0.00 C ATOM 67 O THR A 5 -2.929 10.862 -1.694 1.00 0.00 O ATOM 68 CB THR A 5 -4.181 11.513 0.863 1.00 0.00 C ATOM 69 OG1 THR A 5 -3.694 10.227 1.187 1.00 0.00 O ATOM 70 CG2 THR A 5 -5.462 11.377 0.030 1.00 0.00 C ATOM 0 H THR A 5 -4.014 14.134 0.701 1.00 0.00 H new ATOM 0 HA THR A 5 -2.278 12.488 0.936 1.00 0.00 H new ATOM 0 HB THR A 5 -4.457 12.059 1.765 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.408 9.702 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.184 10.764 0.570 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.887 12.365 -0.148 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.227 10.905 -0.924 1.00 0.00 H new ATOM 78 N THR A 6 -1.072 12.009 -1.124 1.00 0.00 N ATOM 79 CA THR A 6 -0.209 11.522 -2.187 1.00 0.00 C ATOM 80 C THR A 6 0.109 10.037 -1.997 1.00 0.00 C ATOM 81 O THR A 6 -0.318 9.409 -1.028 1.00 0.00 O ATOM 82 CB THR A 6 1.063 12.382 -2.218 1.00 0.00 C ATOM 83 OG1 THR A 6 1.724 12.320 -0.970 1.00 0.00 O ATOM 84 CG2 THR A 6 0.749 13.847 -2.545 1.00 0.00 C ATOM 0 H THR A 6 -0.597 12.655 -0.494 1.00 0.00 H new ATOM 0 HA THR A 6 -0.717 11.608 -3.147 1.00 0.00 H new ATOM 0 HB THR A 6 1.706 11.982 -3.002 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.534 12.870 -1.001 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.674 14.423 -2.558 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.271 13.907 -3.523 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.079 14.253 -1.787 1.00 0.00 H new ATOM 92 N ALA A 7 0.866 9.476 -2.945 1.00 0.00 N ATOM 93 CA ALA A 7 1.288 8.088 -2.905 1.00 0.00 C ATOM 94 C ALA A 7 2.118 7.836 -1.652 1.00 0.00 C ATOM 95 O ALA A 7 3.193 8.409 -1.483 1.00 0.00 O ATOM 96 CB ALA A 7 2.062 7.730 -4.168 1.00 0.00 C ATOM 0 H ALA A 7 1.201 9.983 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 7 0.408 7.446 -2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.371 6.686 -4.122 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.426 7.882 -5.040 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.944 8.366 -4.247 1.00 0.00 H new ATOM 102 N CYS A 8 1.574 7.004 -0.763 1.00 0.00 N ATOM 103 CA CYS A 8 2.092 6.776 0.569 1.00 0.00 C ATOM 104 C CYS A 8 1.976 5.297 0.905 1.00 0.00 C ATOM 105 O CYS A 8 1.647 4.467 0.059 1.00 0.00 O ATOM 106 CB CYS A 8 1.295 7.619 1.569 1.00 0.00 C ATOM 107 SG CYS A 8 -0.401 7.033 1.835 1.00 0.00 S ATOM 0 H CYS A 8 0.736 6.458 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 8 3.141 7.067 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.821 7.626 2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.262 8.650 1.216 1.00 0.00 H new ATOM 112 N CYS A 9 2.235 5.005 2.176 1.00 0.00 N ATOM 113 CA CYS A 9 2.129 3.698 2.798 1.00 0.00 C ATOM 114 C CYS A 9 2.372 3.909 4.291 1.00 0.00 C ATOM 115 O CYS A 9 2.785 4.995 4.691 1.00 0.00 O ATOM 116 CB CYS A 9 3.183 2.756 2.203 1.00 0.00 C ATOM 117 SG CYS A 9 2.973 0.990 2.546 1.00 0.00 S ATOM 0 H CYS A 9 2.543 5.720 2.835 1.00 0.00 H new ATOM 0 HA CYS A 9 1.152 3.247 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.193 2.895 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.162 3.062 2.573 1.00 0.00 H new ATOM 122 N ASP A 10 2.148 2.883 5.114 1.00 0.00 N ATOM 123 CA ASP A 10 2.605 2.872 6.497 1.00 0.00 C ATOM 124 C ASP A 10 3.757 1.878 6.597 1.00 0.00 C ATOM 125 O ASP A 10 4.873 2.264 6.940 1.00 0.00 O ATOM 126 CB ASP A 10 1.436 2.533 7.428 1.00 0.00 C ATOM 127 CG ASP A 10 1.799 2.558 8.914 1.00 0.00 C ATOM 128 OD1 ASP A 10 0.983 2.127 9.727 1.00 0.00 O ATOM 129 OD2 ASP A 10 3.013 3.078 9.252 1.00 0.00 O ATOM 0 H ASP A 10 1.645 2.040 4.837 1.00 0.00 H new ATOM 0 HA ASP A 10 2.968 3.851 6.810 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.626 3.240 7.250 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.057 1.543 7.173 1.00 0.00 H new ATOM 135 N PHE A 11 3.482 0.607 6.284 1.00 0.00 N ATOM 136 CA PHE A 11 4.439 -0.479 6.365 1.00 0.00 C ATOM 137 C PHE A 11 4.624 -1.084 4.977 1.00 0.00 C ATOM 138 O PHE A 11 3.719 -1.744 4.461 1.00 0.00 O ATOM 139 CB PHE A 11 3.918 -1.524 7.352 1.00 0.00 C ATOM 140 CG PHE A 11 3.516 -0.988 8.717 1.00 0.00 C ATOM 141 CD1 PHE A 11 4.353 -0.088 9.406 1.00 0.00 C ATOM 142 CD2 PHE A 11 2.300 -1.393 9.301 1.00 0.00 C ATOM 143 CE1 PHE A 11 3.972 0.408 10.665 1.00 0.00 C ATOM 144 CE2 PHE A 11 1.925 -0.902 10.563 1.00 0.00 C ATOM 145 CZ PHE A 11 2.761 -0.003 11.246 1.00 0.00 C ATOM 0 H PHE A 11 2.562 0.308 5.960 1.00 0.00 H new ATOM 0 HA PHE A 11 5.405 -0.116 6.717 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.056 -2.021 6.907 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.687 -2.283 7.491 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.289 0.222 8.966 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.654 -2.083 8.778 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.611 1.106 11.186 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.993 -1.216 11.009 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.473 0.372 12.217 1.00 0.00 H new ATOM 155 N CYS A 12 5.807 -0.852 4.395 1.00 0.00 N ATOM 156 CA CYS A 12 6.215 -1.395 3.112 1.00 0.00 C ATOM 157 C CYS A 12 7.496 -2.222 3.222 1.00 0.00 C ATOM 158 O CYS A 12 8.584 -1.683 3.025 1.00 0.00 O ATOM 159 CB CYS A 12 6.298 -0.319 2.018 1.00 0.00 C ATOM 160 SG CYS A 12 6.548 1.418 2.471 1.00 0.00 S ATOM 0 H CYS A 12 6.521 -0.263 4.824 1.00 0.00 H new ATOM 0 HA CYS A 12 5.429 -2.081 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.111 -0.600 1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.376 -0.373 1.439 1.00 0.00 H new ATOM 165 N PRO A 13 7.398 -3.538 3.490 1.00 0.00 N ATOM 166 CA PRO A 13 8.539 -4.433 3.395 1.00 0.00 C ATOM 167 C PRO A 13 8.950 -4.640 1.933 1.00 0.00 C ATOM 168 O PRO A 13 8.259 -4.215 1.001 1.00 0.00 O ATOM 169 CB PRO A 13 8.092 -5.741 4.055 1.00 0.00 C ATOM 170 CG PRO A 13 6.583 -5.752 3.828 1.00 0.00 C ATOM 171 CD PRO A 13 6.210 -4.273 3.906 1.00 0.00 C ATOM 0 HA PRO A 13 9.419 -4.027 3.893 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.573 -6.606 3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.339 -5.761 5.116 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.324 -6.183 2.861 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.065 -6.339 4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.365 -4.049 3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.915 -3.998 4.919 1.00 0.00 H new ATOM 179 N CYS A 14 10.097 -5.306 1.753 1.00 0.00 N ATOM 180 CA CYS A 14 10.622 -5.696 0.461 1.00 0.00 C ATOM 181 C CYS A 14 11.067 -7.153 0.506 1.00 0.00 C ATOM 182 O CYS A 14 11.373 -7.688 1.572 1.00 0.00 O ATOM 183 CB CYS A 14 11.794 -4.792 0.069 1.00 0.00 C ATOM 184 SG CYS A 14 11.519 -2.996 0.131 1.00 0.00 S ATOM 0 H CYS A 14 10.693 -5.591 2.530 1.00 0.00 H new ATOM 0 HA CYS A 14 9.839 -5.588 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.634 -5.027 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.096 -5.052 -0.946 1.00 0.00 H new ATOM 189 N THR A 15 11.108 -7.783 -0.669 1.00 0.00 N ATOM 190 CA THR A 15 11.541 -9.156 -0.857 1.00 0.00 C ATOM 191 C THR A 15 13.056 -9.192 -1.072 1.00 0.00 C ATOM 192 O THR A 15 13.667 -8.171 -1.387 1.00 0.00 O ATOM 193 CB THR A 15 10.783 -9.766 -2.045 1.00 0.00 C ATOM 194 OG1 THR A 15 10.905 -8.945 -3.189 1.00 0.00 O ATOM 195 CG2 THR A 15 9.297 -9.939 -1.710 1.00 0.00 C ATOM 0 H THR A 15 10.830 -7.331 -1.540 1.00 0.00 H new ATOM 0 HA THR A 15 11.317 -9.749 0.030 1.00 0.00 H new ATOM 0 HB THR A 15 11.222 -10.742 -2.251 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.445 -9.404 -3.865 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.779 -10.373 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.193 -10.600 -0.850 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.861 -8.968 -1.476 1.00 0.00 H new ATOM 203 N ARG A 16 13.653 -10.379 -0.909 1.00 0.00 N ATOM 204 CA ARG A 16 15.087 -10.606 -1.058 1.00 0.00 C ATOM 205 C ARG A 16 15.367 -11.359 -2.364 1.00 0.00 C ATOM 206 O ARG A 16 16.278 -12.182 -2.433 1.00 0.00 O ATOM 207 CB ARG A 16 15.604 -11.393 0.151 1.00 0.00 C ATOM 208 CG ARG A 16 15.434 -10.626 1.467 1.00 0.00 C ATOM 209 CD ARG A 16 16.031 -11.449 2.611 1.00 0.00 C ATOM 210 NE ARG A 16 15.849 -10.777 3.902 1.00 0.00 N ATOM 211 CZ ARG A 16 15.990 -11.367 5.101 1.00 0.00 C ATOM 212 NH1 ARG A 16 16.339 -12.659 5.193 1.00 0.00 N ATOM 213 NH2 ARG A 16 15.779 -10.655 6.216 1.00 0.00 N ATOM 0 H ARG A 16 13.137 -11.224 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 16 15.608 -9.650 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.073 -12.343 0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.658 -11.627 0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.929 -9.657 1.403 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.378 -10.433 1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.559 -12.431 2.640 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.093 -11.611 2.429 1.00 0.00 H new ATOM 0 HE ARG A 16 15.597 -9.789 3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.501 -13.205 4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.443 -13.095 6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.513 -9.672 6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 16 15.884 -11.096 7.130 1.00 0.00 H new ATOM 227 N SER A 17 14.579 -11.063 -3.402 1.00 0.00 N ATOM 228 CA SER A 17 14.719 -11.590 -4.744 1.00 0.00 C ATOM 229 C SER A 17 15.626 -10.685 -5.578 1.00 0.00 C ATOM 230 O SER A 17 16.123 -9.666 -5.096 1.00 0.00 O ATOM 231 CB SER A 17 13.317 -11.697 -5.353 1.00 0.00 C ATOM 232 OG SER A 17 12.545 -10.565 -5.012 1.00 0.00 O ATOM 0 H SER A 17 13.793 -10.419 -3.315 1.00 0.00 H new ATOM 0 HA SER A 17 15.184 -12.576 -4.726 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.390 -11.782 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 17 12.826 -12.602 -4.994 1.00 0.00 H new ATOM 0 HG SER A 17 11.609 -10.722 -5.255 1.00 0.00 H new ATOM 238 N ILE A 18 15.839 -11.085 -6.836 1.00 0.00 N ATOM 239 CA ILE A 18 16.687 -10.397 -7.797 1.00 0.00 C ATOM 240 C ILE A 18 15.886 -10.202 -9.097 1.00 0.00 C ATOM 241 O ILE A 18 15.653 -11.173 -9.814 1.00 0.00 O ATOM 242 CB ILE A 18 18.014 -11.176 -7.940 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.145 -10.358 -8.590 1.00 0.00 C ATOM 244 CG2 ILE A 18 17.901 -12.589 -8.537 1.00 0.00 C ATOM 245 CD1 ILE A 18 18.930 -9.981 -10.058 1.00 0.00 C ATOM 0 H ILE A 18 15.408 -11.926 -7.220 1.00 0.00 H new ATOM 0 HA ILE A 18 16.975 -9.397 -7.472 1.00 0.00 H new ATOM 0 HB ILE A 18 18.300 -11.345 -6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.283 -9.442 -8.015 1.00 0.00 H new ATOM 0 HG13 ILE A 18 20.072 -10.927 -8.512 1.00 0.00 H new ATOM 0 HG21 ILE A 18 18.891 -13.042 -8.591 1.00 0.00 H new ATOM 0 HG22 ILE A 18 17.256 -13.200 -7.905 1.00 0.00 H new ATOM 0 HG23 ILE A 18 17.475 -12.528 -9.539 1.00 0.00 H new ATOM 0 HD11 ILE A 18 19.785 -9.407 -10.415 1.00 0.00 H new ATOM 0 HD12 ILE A 18 18.826 -10.887 -10.655 1.00 0.00 H new ATOM 0 HD13 ILE A 18 18.026 -9.380 -10.151 1.00 0.00 H new ATOM 257 N PRO A 19 15.423 -8.979 -9.416 1.00 0.00 N ATOM 258 CA PRO A 19 15.500 -7.766 -8.608 1.00 0.00 C ATOM 259 C PRO A 19 14.542 -7.874 -7.414 1.00 0.00 C ATOM 260 O PRO A 19 13.571 -8.627 -7.481 1.00 0.00 O ATOM 261 CB PRO A 19 15.060 -6.639 -9.546 1.00 0.00 C ATOM 262 CG PRO A 19 14.062 -7.331 -10.471 1.00 0.00 C ATOM 263 CD PRO A 19 14.659 -8.729 -10.627 1.00 0.00 C ATOM 0 HA PRO A 19 16.499 -7.595 -8.206 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.600 -5.816 -9.000 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.902 -6.223 -10.100 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.063 -7.364 -10.036 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.976 -6.819 -11.429 1.00 0.00 H new ATOM 0 HD2 PRO A 19 13.875 -9.475 -10.754 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.297 -8.784 -11.509 1.00 0.00 H new ATOM 271 N PRO A 20 14.777 -7.130 -6.324 1.00 0.00 N ATOM 272 CA PRO A 20 13.883 -7.112 -5.180 1.00 0.00 C ATOM 273 C PRO A 20 12.654 -6.252 -5.487 1.00 0.00 C ATOM 274 O PRO A 20 12.771 -5.194 -6.103 1.00 0.00 O ATOM 275 CB PRO A 20 14.715 -6.533 -4.037 1.00 0.00 C ATOM 276 CG PRO A 20 15.679 -5.585 -4.752 1.00 0.00 C ATOM 277 CD PRO A 20 15.938 -6.286 -6.087 1.00 0.00 C ATOM 0 HA PRO A 20 13.502 -8.101 -4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.093 -6.005 -3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.247 -7.312 -3.491 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.240 -4.598 -4.895 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.600 -5.446 -4.186 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.065 -5.561 -6.891 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.851 -6.880 -6.046 1.00 0.00 H new ATOM 285 N GLN A 21 11.478 -6.713 -5.046 1.00 0.00 N ATOM 286 CA GLN A 21 10.215 -6.003 -5.155 1.00 0.00 C ATOM 287 C GLN A 21 9.824 -5.515 -3.764 1.00 0.00 C ATOM 288 O GLN A 21 9.859 -6.293 -2.812 1.00 0.00 O ATOM 289 CB GLN A 21 9.141 -6.954 -5.690 1.00 0.00 C ATOM 290 CG GLN A 21 9.361 -7.302 -7.169 1.00 0.00 C ATOM 291 CD GLN A 21 9.593 -8.797 -7.358 1.00 0.00 C ATOM 292 OE1 GLN A 21 8.658 -9.542 -7.638 1.00 0.00 O ATOM 293 NE2 GLN A 21 10.838 -9.243 -7.200 1.00 0.00 N ATOM 0 H GLN A 21 11.385 -7.621 -4.590 1.00 0.00 H new ATOM 0 HA GLN A 21 10.310 -5.158 -5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.142 -7.870 -5.099 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.159 -6.496 -5.568 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.494 -6.990 -7.751 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.218 -6.748 -7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.587 -8.591 -6.967 1.00 0.00 H new ATOM 0 HE22 GLN A 21 11.042 -10.236 -7.312 1.00 0.00 H new ATOM 302 N CYS A 22 9.427 -4.243 -3.663 1.00 0.00 N ATOM 303 CA CYS A 22 8.874 -3.648 -2.459 1.00 0.00 C ATOM 304 C CYS A 22 7.384 -3.412 -2.650 1.00 0.00 C ATOM 305 O CYS A 22 6.928 -3.086 -3.746 1.00 0.00 O ATOM 306 CB CYS A 22 9.567 -2.331 -2.137 1.00 0.00 C ATOM 307 SG CYS A 22 11.350 -2.403 -1.828 1.00 0.00 S ATOM 0 H CYS A 22 9.486 -3.587 -4.442 1.00 0.00 H new ATOM 0 HA CYS A 22 9.035 -4.332 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.393 -1.644 -2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.087 -1.900 -1.259 1.00 0.00 H new ATOM 312 N GLN A 23 6.630 -3.599 -1.567 1.00 0.00 N ATOM 313 CA GLN A 23 5.183 -3.558 -1.571 1.00 0.00 C ATOM 314 C GLN A 23 4.683 -3.242 -0.168 1.00 0.00 C ATOM 315 O GLN A 23 5.468 -3.283 0.775 1.00 0.00 O ATOM 316 CB GLN A 23 4.638 -4.900 -2.071 1.00 0.00 C ATOM 317 CG GLN A 23 4.953 -6.121 -1.188 1.00 0.00 C ATOM 318 CD GLN A 23 6.431 -6.506 -1.162 1.00 0.00 C ATOM 319 OE1 GLN A 23 7.033 -6.593 -0.096 1.00 0.00 O ATOM 320 NE2 GLN A 23 7.021 -6.743 -2.335 1.00 0.00 N ATOM 0 H GLN A 23 7.025 -3.787 -0.646 1.00 0.00 H new ATOM 0 HA GLN A 23 4.829 -2.776 -2.242 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.556 -4.817 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.037 -5.084 -3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.624 -5.914 -0.170 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.373 -6.973 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.487 -6.660 -3.200 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.006 -7.007 -2.366 1.00 0.00 H new ATOM 329 N CYS A 24 3.380 -2.967 -0.026 1.00 0.00 N ATOM 330 CA CYS A 24 2.764 -2.604 1.244 1.00 0.00 C ATOM 331 C CYS A 24 1.978 -3.785 1.794 1.00 0.00 C ATOM 332 O CYS A 24 1.369 -4.541 1.039 1.00 0.00 O ATOM 333 CB CYS A 24 1.828 -1.407 1.081 1.00 0.00 C ATOM 334 SG CYS A 24 2.632 0.168 0.694 1.00 0.00 S ATOM 0 H CYS A 24 2.721 -2.992 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 24 3.559 -2.332 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.113 -1.633 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.258 -1.287 2.002 1.00 0.00 H new ATOM 339 N THR A 25 2.008 -3.917 3.123 1.00 0.00 N ATOM 340 CA THR A 25 1.291 -4.942 3.871 1.00 0.00 C ATOM 341 C THR A 25 0.225 -4.322 4.778 1.00 0.00 C ATOM 342 O THR A 25 -0.654 -5.039 5.254 1.00 0.00 O ATOM 343 CB THR A 25 2.291 -5.795 4.660 1.00 0.00 C ATOM 344 OG1 THR A 25 1.626 -6.862 5.305 1.00 0.00 O ATOM 345 CG2 THR A 25 3.040 -4.958 5.695 1.00 0.00 C ATOM 0 H THR A 25 2.549 -3.293 3.722 1.00 0.00 H new ATOM 0 HA THR A 25 0.764 -5.591 3.172 1.00 0.00 H new ATOM 0 HB THR A 25 3.015 -6.195 3.951 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.702 -6.601 5.501 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.741 -5.592 6.237 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.587 -4.161 5.192 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.327 -4.523 6.396 1.00 0.00 H new ATOM 353 N ASP A 26 0.306 -3.009 5.039 1.00 0.00 N ATOM 354 CA ASP A 26 -0.632 -2.319 5.907 1.00 0.00 C ATOM 355 C ASP A 26 -2.045 -2.345 5.324 1.00 0.00 C ATOM 356 O ASP A 26 -2.235 -2.470 4.116 1.00 0.00 O ATOM 357 CB ASP A 26 -0.164 -0.880 6.144 1.00 0.00 C ATOM 358 CG ASP A 26 -1.121 -0.088 7.033 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.576 0.981 6.631 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.421 -0.650 8.239 1.00 0.00 O ATOM 0 H ASP A 26 1.028 -2.404 4.649 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.664 -2.839 6.865 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.824 -0.895 6.604 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.062 -0.373 5.185 1.00 0.00 H new ATOM 366 N VAL A 27 -3.022 -2.217 6.223 1.00 0.00 N ATOM 367 CA VAL A 27 -4.447 -2.200 5.939 1.00 0.00 C ATOM 368 C VAL A 27 -5.021 -0.887 6.484 1.00 0.00 C ATOM 369 O VAL A 27 -4.569 -0.391 7.517 1.00 0.00 O ATOM 370 CB VAL A 27 -5.102 -3.448 6.558 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.615 -3.466 6.319 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.502 -4.726 5.952 1.00 0.00 C ATOM 0 H VAL A 27 -2.824 -2.118 7.219 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.650 -2.238 4.869 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.909 -3.411 7.630 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.044 -4.361 6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.065 -2.581 6.770 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.814 -3.468 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.976 -5.599 6.401 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.673 -4.733 4.876 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.430 -4.754 6.149 1.00 0.00 H new ATOM 382 N ARG A 28 -5.985 -0.308 5.759 1.00 0.00 N ATOM 383 CA ARG A 28 -6.571 0.997 6.039 1.00 0.00 C ATOM 384 C ARG A 28 -7.908 1.084 5.291 1.00 0.00 C ATOM 385 O ARG A 28 -8.604 0.077 5.154 1.00 0.00 O ATOM 386 CB ARG A 28 -5.559 2.091 5.637 1.00 0.00 C ATOM 387 CG ARG A 28 -5.697 3.407 6.424 1.00 0.00 C ATOM 388 CD ARG A 28 -5.158 3.332 7.856 1.00 0.00 C ATOM 389 NE ARG A 28 -3.730 2.986 7.886 1.00 0.00 N ATOM 390 CZ ARG A 28 -2.943 3.083 8.969 1.00 0.00 C ATOM 391 NH1 ARG A 28 -3.432 3.540 10.128 1.00 0.00 N ATOM 392 NH2 ARG A 28 -1.661 2.714 8.883 1.00 0.00 N ATOM 0 H ARG A 28 -6.388 -0.754 4.935 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.781 1.143 7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.550 1.703 5.776 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.676 2.304 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.170 4.196 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.749 3.691 6.456 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.310 4.291 8.352 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.724 2.589 8.418 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.307 2.648 7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.411 3.818 10.194 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.826 3.610 10.945 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.290 2.363 8.000 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.054 2.784 9.700 1.00 0.00 H new ATOM 406 N GLU A 29 -8.266 2.275 4.801 1.00 0.00 N ATOM 407 CA GLU A 29 -9.347 2.497 3.864 1.00 0.00 C ATOM 408 C GLU A 29 -8.771 2.437 2.439 1.00 0.00 C ATOM 409 O GLU A 29 -8.052 1.495 2.112 1.00 0.00 O ATOM 410 CB GLU A 29 -10.047 3.817 4.238 1.00 0.00 C ATOM 411 CG GLU A 29 -11.468 3.867 3.668 1.00 0.00 C ATOM 412 CD GLU A 29 -12.162 5.189 3.981 1.00 0.00 C ATOM 413 OE1 GLU A 29 -12.400 5.976 3.066 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.479 5.403 5.290 1.00 0.00 O ATOM 0 H GLU A 29 -7.786 3.137 5.062 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.118 1.728 3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.083 3.919 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.469 4.659 3.858 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.431 3.724 2.588 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.053 3.044 4.079 1.00 0.00 H new ATOM 422 N LYS A 30 -9.079 3.425 1.590 1.00 0.00 N ATOM 423 CA LYS A 30 -8.865 3.375 0.152 1.00 0.00 C ATOM 424 C LYS A 30 -7.394 3.319 -0.258 1.00 0.00 C ATOM 425 O LYS A 30 -6.484 3.488 0.552 1.00 0.00 O ATOM 426 CB LYS A 30 -9.575 4.565 -0.505 1.00 0.00 C ATOM 427 CG LYS A 30 -8.967 5.917 -0.095 1.00 0.00 C ATOM 428 CD LYS A 30 -9.729 7.101 -0.701 1.00 0.00 C ATOM 429 CE LYS A 30 -11.077 7.337 -0.006 1.00 0.00 C ATOM 430 NZ LYS A 30 -11.761 8.526 -0.542 1.00 0.00 N ATOM 0 H LYS A 30 -9.495 4.303 1.901 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.293 2.437 -0.202 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.523 4.461 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.631 4.548 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.972 6.001 0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.925 5.956 -0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.119 8.001 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.896 6.919 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.713 6.461 -0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.918 7.460 1.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.668 8.656 -0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.164 9.365 -0.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.934 8.398 -1.559 1.00 0.00 H new ATOM 444 N CYS A 31 -7.192 3.101 -1.560 1.00 0.00 N ATOM 445 CA CYS A 31 -5.892 3.018 -2.198 1.00 0.00 C ATOM 446 C CYS A 31 -5.249 4.410 -2.244 1.00 0.00 C ATOM 447 O CYS A 31 -5.961 5.411 -2.325 1.00 0.00 O ATOM 448 CB CYS A 31 -6.026 2.458 -3.626 1.00 0.00 C ATOM 449 SG CYS A 31 -7.451 1.417 -4.077 1.00 0.00 S ATOM 0 H CYS A 31 -7.963 2.974 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.260 2.345 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.020 3.309 -4.308 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.126 1.879 -3.831 1.00 0.00 H new ATOM 454 N HIS A 32 -3.911 4.481 -2.227 1.00 0.00 N ATOM 455 CA HIS A 32 -3.179 5.727 -2.406 1.00 0.00 C ATOM 456 C HIS A 32 -3.034 6.100 -3.877 1.00 0.00 C ATOM 457 O HIS A 32 -3.501 5.393 -4.768 1.00 0.00 O ATOM 458 CB HIS A 32 -1.819 5.683 -1.705 1.00 0.00 C ATOM 459 CG HIS A 32 -0.823 4.663 -2.198 1.00 0.00 C ATOM 460 ND1 HIS A 32 0.072 4.881 -3.232 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.591 3.406 -1.715 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.841 3.784 -3.301 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.469 2.856 -2.408 1.00 0.00 N ATOM 0 H HIS A 32 -3.310 3.669 -2.088 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.770 6.513 -1.934 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.363 6.669 -1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.991 5.502 -0.644 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.144 2.923 -0.923 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.661 3.663 -3.993 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.883 1.934 -2.269 1.00 0.00 H new ATOM 472 N SER A 33 -2.349 7.224 -4.113 1.00 0.00 N ATOM 473 CA SER A 33 -2.222 7.848 -5.422 1.00 0.00 C ATOM 474 C SER A 33 -1.187 7.155 -6.325 1.00 0.00 C ATOM 475 O SER A 33 -0.671 7.787 -7.245 1.00 0.00 O ATOM 476 CB SER A 33 -1.903 9.334 -5.230 1.00 0.00 C ATOM 477 OG SER A 33 -2.053 10.043 -6.440 1.00 0.00 O ATOM 0 H SER A 33 -1.858 7.732 -3.377 1.00 0.00 H new ATOM 0 HA SER A 33 -3.172 7.739 -5.946 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.563 9.756 -4.472 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.883 9.446 -4.862 1.00 0.00 H new ATOM 0 HG SER A 33 -1.649 9.531 -7.172 1.00 0.00 H new ATOM 483 N ALA A 34 -0.889 5.869 -6.090 1.00 0.00 N ATOM 484 CA ALA A 34 -0.041 5.079 -6.980 1.00 0.00 C ATOM 485 C ALA A 34 -0.276 3.592 -6.735 1.00 0.00 C ATOM 486 O ALA A 34 0.595 2.897 -6.210 1.00 0.00 O ATOM 487 CB ALA A 34 1.436 5.450 -6.800 1.00 0.00 C ATOM 0 H ALA A 34 -1.230 5.353 -5.279 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.307 5.303 -8.013 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.047 4.849 -7.473 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.576 6.506 -7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.736 5.259 -5.770 1.00 0.00 H new ATOM 493 N CYS A 35 -1.464 3.110 -7.116 1.00 0.00 N ATOM 494 CA CYS A 35 -1.890 1.739 -6.894 1.00 0.00 C ATOM 495 C CYS A 35 -2.300 1.099 -8.215 1.00 0.00 C ATOM 496 O CYS A 35 -3.161 1.619 -8.921 1.00 0.00 O ATOM 497 CB CYS A 35 -3.009 1.713 -5.850 1.00 0.00 C ATOM 498 SG CYS A 35 -2.414 2.232 -4.222 1.00 0.00 S ATOM 0 H CYS A 35 -2.163 3.678 -7.595 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.064 1.147 -6.500 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.819 2.369 -6.168 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.422 0.706 -5.783 1.00 0.00 H new ATOM 503 N LYS A 36 -1.670 -0.040 -8.520 1.00 0.00 N ATOM 504 CA LYS A 36 -1.935 -0.878 -9.683 1.00 0.00 C ATOM 505 C LYS A 36 -2.690 -2.130 -9.226 1.00 0.00 C ATOM 506 O LYS A 36 -3.507 -2.663 -9.974 1.00 0.00 O ATOM 507 CB LYS A 36 -0.602 -1.241 -10.367 1.00 0.00 C ATOM 508 CG LYS A 36 -0.541 -0.828 -11.844 1.00 0.00 C ATOM 509 CD LYS A 36 -1.442 -1.698 -12.734 1.00 0.00 C ATOM 510 CE LYS A 36 -1.403 -1.248 -14.201 1.00 0.00 C ATOM 511 NZ LYS A 36 -0.060 -1.373 -14.797 1.00 0.00 N ATOM 0 H LYS A 36 -0.927 -0.416 -7.931 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.551 -0.346 -10.409 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.216 -0.761 -9.829 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.445 -2.317 -10.292 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.840 0.216 -11.939 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.488 -0.898 -12.196 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.125 -2.739 -12.665 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.467 -1.652 -12.367 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.110 -1.844 -14.779 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.731 -0.211 -14.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.115 -1.187 -15.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.582 -0.685 -14.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.302 -2.335 -14.639 1.00 0.00 H new ATOM 525 N SER A 37 -2.428 -2.569 -7.987 1.00 0.00 N ATOM 526 CA SER A 37 -3.178 -3.592 -7.280 1.00 0.00 C ATOM 527 C SER A 37 -3.767 -2.967 -6.016 1.00 0.00 C ATOM 528 O SER A 37 -3.058 -2.297 -5.267 1.00 0.00 O ATOM 529 CB SER A 37 -2.253 -4.756 -6.923 1.00 0.00 C ATOM 530 OG SER A 37 -2.991 -5.798 -6.321 1.00 0.00 O ATOM 0 H SER A 37 -1.654 -2.199 -7.436 1.00 0.00 H new ATOM 0 HA SER A 37 -3.982 -3.977 -7.907 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.756 -5.124 -7.821 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.472 -4.414 -6.244 1.00 0.00 H new ATOM 0 HG SER A 37 -2.389 -6.539 -6.098 1.00 0.00 H new ATOM 536 N CYS A 38 -5.064 -3.192 -5.790 1.00 0.00 N ATOM 537 CA CYS A 38 -5.802 -2.728 -4.627 1.00 0.00 C ATOM 538 C CYS A 38 -6.996 -3.657 -4.412 1.00 0.00 C ATOM 539 O CYS A 38 -7.563 -4.156 -5.384 1.00 0.00 O ATOM 540 CB CYS A 38 -6.231 -1.273 -4.841 1.00 0.00 C ATOM 541 SG CYS A 38 -6.988 -0.463 -3.406 1.00 0.00 S ATOM 0 H CYS A 38 -5.644 -3.722 -6.440 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.181 -2.753 -3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.357 -0.696 -5.143 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.938 -1.239 -5.670 1.00 0.00 H new ATOM 546 N LEU A 39 -7.347 -3.931 -3.148 1.00 0.00 N ATOM 547 CA LEU A 39 -8.369 -4.916 -2.802 1.00 0.00 C ATOM 548 C LEU A 39 -9.020 -4.550 -1.469 1.00 0.00 C ATOM 549 O LEU A 39 -8.527 -3.676 -0.756 1.00 0.00 O ATOM 550 CB LEU A 39 -7.718 -6.311 -2.723 1.00 0.00 C ATOM 551 CG LEU A 39 -8.629 -7.511 -3.034 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.154 -7.488 -4.476 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.823 -8.798 -2.826 1.00 0.00 C ATOM 0 H LEU A 39 -6.927 -3.473 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 39 -9.145 -4.926 -3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.875 -6.334 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.312 -6.442 -1.720 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.489 -7.461 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.792 -8.356 -4.645 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.730 -6.577 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.314 -7.515 -5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.453 -9.661 -3.042 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.962 -8.801 -3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.479 -8.849 -1.793 1.00 0.00 H new ATOM 565 N CYS A 40 -10.110 -5.248 -1.126 1.00 0.00 N ATOM 566 CA CYS A 40 -10.763 -5.156 0.169 1.00 0.00 C ATOM 567 C CYS A 40 -11.089 -6.545 0.705 1.00 0.00 C ATOM 568 O CYS A 40 -11.065 -7.532 -0.029 1.00 0.00 O ATOM 569 CB CYS A 40 -12.019 -4.289 0.085 1.00 0.00 C ATOM 570 SG CYS A 40 -11.782 -2.591 -0.510 1.00 0.00 S ATOM 0 H CYS A 40 -10.566 -5.904 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.075 -4.678 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -12.735 -4.785 -0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.472 -4.245 1.076 1.00 0.00 H new ATOM 575 N THR A 41 -11.374 -6.607 2.008 1.00 0.00 N ATOM 576 CA THR A 41 -11.747 -7.826 2.703 1.00 0.00 C ATOM 577 C THR A 41 -13.218 -8.147 2.451 1.00 0.00 C ATOM 578 O THR A 41 -14.044 -7.247 2.308 1.00 0.00 O ATOM 579 CB THR A 41 -11.488 -7.677 4.206 1.00 0.00 C ATOM 580 OG1 THR A 41 -12.112 -6.511 4.702 1.00 0.00 O ATOM 581 CG2 THR A 41 -9.988 -7.632 4.501 1.00 0.00 C ATOM 0 H THR A 41 -11.349 -5.789 2.616 1.00 0.00 H new ATOM 0 HA THR A 41 -11.139 -8.647 2.322 1.00 0.00 H new ATOM 0 HB THR A 41 -11.913 -8.547 4.707 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.220 -6.585 5.673 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.831 -7.526 5.574 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.521 -8.555 4.156 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.541 -6.783 3.983 1.00 0.00 H new ATOM 589 N ARG A 42 -13.531 -9.446 2.445 1.00 0.00 N ATOM 590 CA ARG A 42 -14.871 -9.984 2.294 1.00 0.00 C ATOM 591 C ARG A 42 -15.432 -10.329 3.677 1.00 0.00 C ATOM 592 O ARG A 42 -15.893 -11.445 3.915 1.00 0.00 O ATOM 593 CB ARG A 42 -14.840 -11.175 1.324 1.00 0.00 C ATOM 594 CG ARG A 42 -13.813 -12.250 1.692 1.00 0.00 C ATOM 595 CD ARG A 42 -13.998 -13.487 0.806 1.00 0.00 C ATOM 596 NE ARG A 42 -13.086 -14.572 1.196 1.00 0.00 N ATOM 597 CZ ARG A 42 -13.273 -15.406 2.235 1.00 0.00 C ATOM 598 NH1 ARG A 42 -14.344 -15.287 3.033 1.00 0.00 N ATOM 599 NH2 ARG A 42 -12.375 -16.370 2.476 1.00 0.00 N ATOM 0 H ARG A 42 -12.824 -10.174 2.550 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.545 -9.248 1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -15.830 -11.629 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -14.623 -10.808 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.804 -11.855 1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.924 -12.525 2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -15.029 -13.834 0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.822 -13.219 -0.236 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.245 -14.703 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -15.033 -14.555 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.470 -15.928 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.557 -16.467 1.874 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -12.509 -17.007 3.262 1.00 0.00 H new ATOM 613 N SER A 43 -15.385 -9.352 4.589 1.00 0.00 N ATOM 614 CA SER A 43 -15.920 -9.458 5.934 1.00 0.00 C ATOM 615 C SER A 43 -16.296 -8.067 6.444 1.00 0.00 C ATOM 616 O SER A 43 -16.413 -7.120 5.666 1.00 0.00 O ATOM 617 CB SER A 43 -14.901 -10.153 6.851 1.00 0.00 C ATOM 618 OG SER A 43 -15.465 -10.527 8.092 1.00 0.00 O ATOM 0 H SER A 43 -14.960 -8.444 4.398 1.00 0.00 H new ATOM 0 HA SER A 43 -16.823 -10.068 5.930 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.510 -11.039 6.350 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.057 -9.486 7.024 1.00 0.00 H new ATOM 0 HG SER A 43 -16.431 -10.655 7.987 1.00 0.00 H new ATOM 624 N PHE A 44 -16.482 -7.971 7.762 1.00 0.00 N ATOM 625 CA PHE A 44 -16.865 -6.762 8.473 1.00 0.00 C ATOM 626 C PHE A 44 -15.901 -6.555 9.647 1.00 0.00 C ATOM 627 O PHE A 44 -15.699 -7.492 10.419 1.00 0.00 O ATOM 628 CB PHE A 44 -18.312 -6.881 8.963 1.00 0.00 C ATOM 629 CG PHE A 44 -18.885 -5.560 9.440 1.00 0.00 C ATOM 630 CD1 PHE A 44 -19.536 -4.707 8.528 1.00 0.00 C ATOM 631 CD2 PHE A 44 -18.747 -5.169 10.785 1.00 0.00 C ATOM 632 CE1 PHE A 44 -20.043 -3.469 8.958 1.00 0.00 C ATOM 633 CE2 PHE A 44 -19.255 -3.930 11.214 1.00 0.00 C ATOM 634 CZ PHE A 44 -19.905 -3.082 10.302 1.00 0.00 C ATOM 0 H PHE A 44 -16.363 -8.771 8.384 1.00 0.00 H new ATOM 0 HA PHE A 44 -16.807 -5.900 7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -18.933 -7.270 8.156 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -18.356 -7.605 9.776 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.646 -5.005 7.496 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -18.250 -5.821 11.488 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -20.539 -2.815 8.256 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.145 -3.630 12.246 1.00 0.00 H new ATOM 0 HZ PHE A 44 -20.299 -2.133 10.634 1.00 0.00 H new ATOM 644 N PRO A 45 -15.304 -5.362 9.816 1.00 0.00 N ATOM 645 CA PRO A 45 -15.465 -4.187 8.972 1.00 0.00 C ATOM 646 C PRO A 45 -14.783 -4.401 7.612 1.00 0.00 C ATOM 647 O PRO A 45 -13.780 -5.112 7.539 1.00 0.00 O ATOM 648 CB PRO A 45 -14.821 -3.035 9.750 1.00 0.00 C ATOM 649 CG PRO A 45 -13.770 -3.728 10.617 1.00 0.00 C ATOM 650 CD PRO A 45 -14.404 -5.084 10.921 1.00 0.00 C ATOM 0 HA PRO A 45 -16.512 -3.978 8.754 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.369 -2.303 9.081 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.553 -2.503 10.357 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -12.822 -3.836 10.090 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.566 -3.166 11.528 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -13.643 -5.859 11.009 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -14.944 -5.059 11.867 1.00 0.00 H new ATOM 658 N PRO A 46 -15.323 -3.812 6.530 1.00 0.00 N ATOM 659 CA PRO A 46 -14.763 -3.921 5.195 1.00 0.00 C ATOM 660 C PRO A 46 -13.511 -3.043 5.114 1.00 0.00 C ATOM 661 O PRO A 46 -13.602 -1.829 4.942 1.00 0.00 O ATOM 662 CB PRO A 46 -15.876 -3.450 4.255 1.00 0.00 C ATOM 663 CG PRO A 46 -16.648 -2.435 5.100 1.00 0.00 C ATOM 664 CD PRO A 46 -16.534 -3.005 6.514 1.00 0.00 C ATOM 0 HA PRO A 46 -14.451 -4.931 4.928 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.472 -2.995 3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -16.512 -4.277 3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -16.213 -1.438 5.031 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.687 -2.352 4.781 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.479 -2.205 7.253 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.407 -3.608 6.762 1.00 0.00 H new ATOM 672 N GLN A 47 -12.340 -3.669 5.259 1.00 0.00 N ATOM 673 CA GLN A 47 -11.047 -3.015 5.345 1.00 0.00 C ATOM 674 C GLN A 47 -10.303 -3.240 4.033 1.00 0.00 C ATOM 675 O GLN A 47 -10.390 -4.321 3.452 1.00 0.00 O ATOM 676 CB GLN A 47 -10.268 -3.648 6.496 1.00 0.00 C ATOM 677 CG GLN A 47 -10.831 -3.252 7.862 1.00 0.00 C ATOM 678 CD GLN A 47 -10.232 -4.125 8.960 1.00 0.00 C ATOM 679 OE1 GLN A 47 -9.337 -3.695 9.683 1.00 0.00 O ATOM 680 NE2 GLN A 47 -10.729 -5.358 9.083 1.00 0.00 N ATOM 0 H GLN A 47 -12.272 -4.685 5.321 1.00 0.00 H new ATOM 0 HA GLN A 47 -11.160 -1.945 5.520 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.293 -4.733 6.396 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.223 -3.346 6.434 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.611 -2.203 8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.916 -3.355 7.859 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.473 -5.673 8.460 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.365 -5.985 9.800 1.00 0.00 H new ATOM 689 N CYS A 48 -9.594 -2.212 3.558 1.00 0.00 N ATOM 690 CA CYS A 48 -9.036 -2.176 2.222 1.00 0.00 C ATOM 691 C CYS A 48 -7.537 -1.888 2.262 1.00 0.00 C ATOM 692 O CYS A 48 -7.030 -1.307 3.218 1.00 0.00 O ATOM 693 CB CYS A 48 -9.814 -1.150 1.401 1.00 0.00 C ATOM 694 SG CYS A 48 -11.593 -1.451 1.188 1.00 0.00 S ATOM 0 H CYS A 48 -9.394 -1.375 4.105 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.137 -3.150 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.688 -0.174 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.359 -1.090 0.412 1.00 0.00 H new ATOM 699 N ARG A 49 -6.825 -2.348 1.228 1.00 0.00 N ATOM 700 CA ARG A 49 -5.384 -2.235 1.110 1.00 0.00 C ATOM 701 C ARG A 49 -4.985 -1.968 -0.337 1.00 0.00 C ATOM 702 O ARG A 49 -5.754 -2.227 -1.260 1.00 0.00 O ATOM 703 CB ARG A 49 -4.710 -3.492 1.690 1.00 0.00 C ATOM 704 CG ARG A 49 -4.224 -4.565 0.700 1.00 0.00 C ATOM 705 CD ARG A 49 -5.321 -5.189 -0.170 1.00 0.00 C ATOM 706 NE ARG A 49 -5.830 -6.460 0.361 1.00 0.00 N ATOM 707 CZ ARG A 49 -7.017 -6.623 0.969 1.00 0.00 C ATOM 708 NH1 ARG A 49 -7.643 -5.591 1.546 1.00 0.00 N ATOM 709 NH2 ARG A 49 -7.592 -7.831 0.965 1.00 0.00 N ATOM 0 H ARG A 49 -7.255 -2.821 0.433 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.035 -1.382 1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.854 -3.170 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.414 -3.963 2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.472 -4.122 0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.731 -5.359 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.148 -4.484 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.930 -5.353 -1.174 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.236 -7.283 0.260 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.220 -4.663 1.528 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.544 -5.732 2.003 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.129 -8.615 0.504 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.493 -7.968 1.423 1.00 0.00 H new ATOM 723 N CYS A 50 -3.754 -1.484 -0.508 1.00 0.00 N ATOM 724 CA CYS A 50 -3.092 -1.298 -1.791 1.00 0.00 C ATOM 725 C CYS A 50 -1.844 -2.174 -1.794 1.00 0.00 C ATOM 726 O CYS A 50 -1.050 -2.101 -0.859 1.00 0.00 O ATOM 727 CB CYS A 50 -2.755 0.178 -1.994 1.00 0.00 C ATOM 728 SG CYS A 50 -1.661 0.515 -3.397 1.00 0.00 S ATOM 0 H CYS A 50 -3.171 -1.200 0.279 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.739 -1.590 -2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.683 0.733 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.288 0.559 -1.086 1.00 0.00 H new ATOM 733 N TYR A 51 -1.701 -3.025 -2.816 1.00 0.00 N ATOM 734 CA TYR A 51 -0.714 -4.099 -2.863 1.00 0.00 C ATOM 735 C TYR A 51 0.227 -3.902 -4.060 1.00 0.00 C ATOM 736 O TYR A 51 0.609 -4.865 -4.725 1.00 0.00 O ATOM 737 CB TYR A 51 -1.489 -5.426 -2.940 1.00 0.00 C ATOM 738 CG TYR A 51 -0.787 -6.717 -2.545 1.00 0.00 C ATOM 739 CD1 TYR A 51 0.565 -6.757 -2.143 1.00 0.00 C ATOM 740 CD2 TYR A 51 -1.537 -7.908 -2.569 1.00 0.00 C ATOM 741 CE1 TYR A 51 1.143 -7.975 -1.738 1.00 0.00 C ATOM 742 CE2 TYR A 51 -0.959 -9.122 -2.161 1.00 0.00 C ATOM 743 CZ TYR A 51 0.379 -9.154 -1.734 1.00 0.00 C ATOM 744 OH TYR A 51 0.937 -10.324 -1.313 1.00 0.00 O ATOM 0 H TYR A 51 -2.285 -2.981 -3.651 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.082 -4.101 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.373 -5.327 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.839 -5.543 -3.966 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.156 -5.853 -2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.564 -7.889 -2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 51 2.178 -8.003 -1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -1.543 -10.030 -2.176 1.00 0.00 H new ATOM 0 HH TYR A 51 0.273 -11.043 -1.372 1.00 0.00 H new ATOM 754 N ASP A 52 0.581 -2.643 -4.346 1.00 0.00 N ATOM 755 CA ASP A 52 1.372 -2.245 -5.505 1.00 0.00 C ATOM 756 C ASP A 52 2.777 -2.857 -5.481 1.00 0.00 C ATOM 757 O ASP A 52 3.318 -3.120 -4.408 1.00 0.00 O ATOM 758 CB ASP A 52 1.427 -0.711 -5.568 1.00 0.00 C ATOM 759 CG ASP A 52 2.191 -0.107 -4.390 1.00 0.00 C ATOM 760 OD1 ASP A 52 1.576 0.271 -3.393 1.00 0.00 O ATOM 761 OD2 ASP A 52 3.543 -0.032 -4.538 1.00 0.00 O ATOM 0 H ASP A 52 0.315 -1.854 -3.757 1.00 0.00 H new ATOM 0 HA ASP A 52 0.892 -2.627 -6.406 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.901 -0.405 -6.500 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.412 -0.314 -5.581 1.00 0.00 H new ATOM 767 N ILE A 53 3.362 -3.058 -6.669 1.00 0.00 N ATOM 768 CA ILE A 53 4.711 -3.582 -6.845 1.00 0.00 C ATOM 769 C ILE A 53 5.608 -2.442 -7.318 1.00 0.00 C ATOM 770 O ILE A 53 5.593 -2.079 -8.493 1.00 0.00 O ATOM 771 CB ILE A 53 4.727 -4.757 -7.845 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.749 -5.881 -7.459 1.00 0.00 C ATOM 773 CG2 ILE A 53 6.156 -5.311 -7.989 1.00 0.00 C ATOM 774 CD1 ILE A 53 4.013 -6.499 -6.082 1.00 0.00 C ATOM 0 H ILE A 53 2.894 -2.854 -7.552 1.00 0.00 H new ATOM 0 HA ILE A 53 5.081 -3.973 -5.897 1.00 0.00 H new ATOM 0 HB ILE A 53 4.390 -4.365 -8.805 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.733 -5.486 -7.479 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.800 -6.666 -8.213 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.155 -6.140 -8.697 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.817 -4.524 -8.352 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.509 -5.662 -7.020 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.280 -7.282 -5.888 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.015 -6.927 -6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.932 -5.728 -5.316 1.00 0.00 H new ATOM 786 N THR A 54 6.394 -1.895 -6.389 1.00 0.00 N ATOM 787 CA THR A 54 7.438 -0.919 -6.653 1.00 0.00 C ATOM 788 C THR A 54 8.793 -1.557 -6.343 1.00 0.00 C ATOM 789 O THR A 54 8.863 -2.743 -6.026 1.00 0.00 O ATOM 790 CB THR A 54 7.158 0.346 -5.821 1.00 0.00 C ATOM 791 OG1 THR A 54 6.788 0.021 -4.494 1.00 0.00 O ATOM 792 CG2 THR A 54 6.026 1.142 -6.472 1.00 0.00 C ATOM 0 H THR A 54 6.314 -2.131 -5.400 1.00 0.00 H new ATOM 0 HA THR A 54 7.454 -0.617 -7.700 1.00 0.00 H new ATOM 0 HB THR A 54 8.073 0.938 -5.789 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.496 0.304 -3.878 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.826 2.038 -5.884 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.317 1.428 -7.483 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.127 0.528 -6.514 1.00 0.00 H new ATOM 800 N ASP A 55 9.872 -0.774 -6.449 1.00 0.00 N ATOM 801 CA ASP A 55 11.218 -1.181 -6.050 1.00 0.00 C ATOM 802 C ASP A 55 11.670 -0.407 -4.804 1.00 0.00 C ATOM 803 O ASP A 55 12.845 -0.437 -4.445 1.00 0.00 O ATOM 804 CB ASP A 55 12.172 -0.965 -7.232 1.00 0.00 C ATOM 805 CG ASP A 55 13.158 -2.122 -7.377 1.00 0.00 C ATOM 806 OD1 ASP A 55 13.097 -2.843 -8.371 1.00 0.00 O ATOM 807 OD2 ASP A 55 14.051 -2.287 -6.361 1.00 0.00 O ATOM 0 H ASP A 55 9.831 0.175 -6.821 1.00 0.00 H new ATOM 0 HA ASP A 55 11.223 -2.238 -5.785 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.596 -0.860 -8.151 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.721 -0.034 -7.092 1.00 0.00 H new ATOM 813 N PHE A 56 10.736 0.301 -4.161 1.00 0.00 N ATOM 814 CA PHE A 56 10.967 1.195 -3.042 1.00 0.00 C ATOM 815 C PHE A 56 9.753 1.207 -2.116 1.00 0.00 C ATOM 816 O PHE A 56 8.687 0.693 -2.454 1.00 0.00 O ATOM 817 CB PHE A 56 11.228 2.605 -3.581 1.00 0.00 C ATOM 818 CG PHE A 56 10.219 3.055 -4.622 1.00 0.00 C ATOM 819 CD1 PHE A 56 9.023 3.681 -4.221 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.455 2.809 -5.988 1.00 0.00 C ATOM 821 CE1 PHE A 56 8.058 4.031 -5.180 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.484 3.150 -6.945 1.00 0.00 C ATOM 823 CZ PHE A 56 8.286 3.764 -6.541 1.00 0.00 C ATOM 0 H PHE A 56 9.752 0.258 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 56 11.831 0.851 -2.473 1.00 0.00 H new ATOM 0 HB2 PHE A 56 11.219 3.310 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 56 12.227 2.639 -4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.848 3.892 -3.176 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.385 2.357 -6.301 1.00 0.00 H new ATOM 0 HE1 PHE A 56 7.139 4.506 -4.871 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.658 2.940 -7.990 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.541 4.031 -7.276 1.00 0.00 H new ATOM 833 N CYS A 57 9.945 1.835 -0.954 1.00 0.00 N ATOM 834 CA CYS A 57 8.947 2.029 0.090 1.00 0.00 C ATOM 835 C CYS A 57 8.738 3.525 0.289 1.00 0.00 C ATOM 836 O CYS A 57 9.686 4.308 0.263 1.00 0.00 O ATOM 837 CB CYS A 57 9.429 1.347 1.372 1.00 0.00 C ATOM 838 SG CYS A 57 8.530 1.598 2.931 1.00 0.00 S ATOM 0 H CYS A 57 10.848 2.241 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 57 7.992 1.583 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.450 0.274 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.459 1.661 1.538 1.00 0.00 H new ATOM 843 N TYR A 58 7.473 3.903 0.459 1.00 0.00 N ATOM 844 CA TYR A 58 7.014 5.270 0.608 1.00 0.00 C ATOM 845 C TYR A 58 7.182 5.718 2.064 1.00 0.00 C ATOM 846 O TYR A 58 7.153 4.875 2.962 1.00 0.00 O ATOM 847 CB TYR A 58 5.531 5.314 0.228 1.00 0.00 C ATOM 848 CG TYR A 58 5.190 4.834 -1.170 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.180 5.742 -2.244 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.862 3.483 -1.394 1.00 0.00 C ATOM 851 CE1 TYR A 58 4.786 5.314 -3.524 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.469 3.056 -2.673 1.00 0.00 C ATOM 853 CZ TYR A 58 4.413 3.976 -3.734 1.00 0.00 C ATOM 854 OH TYR A 58 3.985 3.580 -4.968 1.00 0.00 O ATOM 0 H TYR A 58 6.709 3.228 0.498 1.00 0.00 H new ATOM 0 HA TYR A 58 7.593 5.935 -0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.974 4.710 0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.179 6.340 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.475 6.769 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.913 2.774 -0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.770 6.014 -4.346 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.210 2.021 -2.841 1.00 0.00 H new ATOM 0 HH TYR A 58 3.766 2.625 -4.947 1.00 0.00 H new ATOM 864 N PRO A 59 7.311 7.030 2.328 1.00 0.00 N ATOM 865 CA PRO A 59 7.285 7.564 3.681 1.00 0.00 C ATOM 866 C PRO A 59 5.893 7.391 4.299 1.00 0.00 C ATOM 867 O PRO A 59 4.917 7.121 3.595 1.00 0.00 O ATOM 868 CB PRO A 59 7.671 9.040 3.548 1.00 0.00 C ATOM 869 CG PRO A 59 7.194 9.397 2.141 1.00 0.00 C ATOM 870 CD PRO A 59 7.427 8.106 1.356 1.00 0.00 C ATOM 0 HA PRO A 59 7.974 7.041 4.344 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.185 9.654 4.306 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.745 9.187 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.144 9.689 2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.759 10.230 1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.693 7.994 0.558 1.00 0.00 H new ATOM 0 HD3 PRO A 59 8.410 8.105 0.886 1.00 0.00 H new ATOM 878 N SER A 60 5.813 7.527 5.628 1.00 0.00 N ATOM 879 CA SER A 60 4.612 7.242 6.389 1.00 0.00 C ATOM 880 C SER A 60 3.456 8.168 6.009 1.00 0.00 C ATOM 881 O SER A 60 3.620 9.385 5.927 1.00 0.00 O ATOM 882 CB SER A 60 4.886 7.282 7.896 1.00 0.00 C ATOM 883 OG SER A 60 6.144 7.856 8.199 1.00 0.00 O ATOM 0 H SER A 60 6.595 7.842 6.203 1.00 0.00 H new ATOM 0 HA SER A 60 4.305 6.228 6.132 1.00 0.00 H new ATOM 0 HB2 SER A 60 4.100 7.853 8.391 1.00 0.00 H new ATOM 0 HB3 SER A 60 4.845 6.269 8.297 1.00 0.00 H new ATOM 0 HG SER A 60 6.275 7.862 9.170 1.00 0.00 H new ATOM 889 N CYS A 61 2.283 7.563 5.802 1.00 0.00 N ATOM 890 CA CYS A 61 1.035 8.253 5.499 1.00 0.00 C ATOM 891 C CYS A 61 0.419 8.832 6.779 1.00 0.00 C ATOM 892 O CYS A 61 1.002 8.733 7.859 1.00 0.00 O ATOM 893 CB CYS A 61 0.062 7.278 4.814 1.00 0.00 C ATOM 894 SG CYS A 61 -0.977 8.029 3.527 1.00 0.00 S ATOM 0 H CYS A 61 2.177 6.549 5.843 1.00 0.00 H new ATOM 0 HA CYS A 61 1.237 9.082 4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.636 6.464 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.584 6.836 5.573 1.00 0.00 H new ATOM 899 N SER A 62 -0.785 9.400 6.653 1.00 0.00 N ATOM 900 CA SER A 62 -1.636 9.777 7.772 1.00 0.00 C ATOM 901 C SER A 62 -2.372 8.529 8.268 1.00 0.00 C ATOM 902 O SER A 62 -2.923 7.811 7.404 1.00 0.00 O ATOM 903 CB SER A 62 -2.617 10.864 7.313 1.00 0.00 C ATOM 904 OG SER A 62 -3.384 11.347 8.396 1.00 0.00 O ATOM 905 OXT SER A 62 -2.362 8.304 9.498 1.00 0.00 O ATOM 0 H SER A 62 -1.199 9.613 5.745 1.00 0.00 H new ATOM 0 HA SER A 62 -1.045 10.181 8.594 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.066 11.687 6.858 1.00 0.00 H new ATOM 0 HB3 SER A 62 -3.278 10.461 6.546 1.00 0.00 H new ATOM 0 HG SER A 62 -4.000 12.039 8.077 1.00 0.00 H new TER 911 SER A 62