USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 414 CYS SG : rot 80:sc= 0.205 USER MOD Set 1.2: A 417 CYS SG : rot -48:sc= 0.322 USER MOD Set 1.3: A 430 HIS : no HD1:sc= -0.0245 K(o=-0.9,f=-5.3) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -1.41 K(o=-0.9,f=-5.1) USER MOD Set 2.1: A 412 TYR OH : rot 180:sc= 0.621 USER MOD Set 2.2: A 424 LYS NZ :NH3+ -147:sc= 0.774 (180deg=0) USER MOD Single : A 410 LYS NZ :NH3+ 152:sc= -0.654 (180deg=-1.73) USER MOD Single : A 415 THR OG1 : rot 180:sc= 0.00216 USER MOD Single : A 419 LYS NZ :NH3+ -125:sc= 0.734 (180deg=-0.361) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.11 K(o=-0.11,f=-0.61) USER MOD Single : A 429 THR OG1 : rot 84:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.793 5.956 -7.291 1.00 0.00 N ATOM 82 CA LYS A 410 3.877 4.948 -6.241 1.00 0.00 C ATOM 83 C LYS A 410 3.560 3.561 -6.792 1.00 0.00 C ATOM 84 O LYS A 410 2.925 3.412 -7.836 1.00 0.00 O ATOM 85 CB LYS A 410 2.914 5.288 -5.101 1.00 0.00 C ATOM 86 CG LYS A 410 3.467 6.307 -4.121 1.00 0.00 C ATOM 87 CD LYS A 410 4.582 5.718 -3.273 1.00 0.00 C ATOM 88 CE LYS A 410 4.029 4.935 -2.091 1.00 0.00 C ATOM 89 NZ LYS A 410 4.932 3.820 -1.694 1.00 0.00 N ATOM 0 HA LYS A 410 4.897 4.943 -5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.985 5.670 -5.524 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.667 4.374 -4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 410 3.843 7.172 -4.668 1.00 0.00 H new ATOM 0 HG3 LYS A 410 2.665 6.663 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 410 5.201 5.063 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 410 5.227 6.519 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 410 3.888 5.607 -1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 410 3.048 4.534 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.814 3.622 -0.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 4.695 2.969 -2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 5.919 4.089 -1.881 1.00 0.00 H new ATOM 103 N PRO A 411 4.009 2.521 -6.074 1.00 0.00 N ATOM 104 CA PRO A 411 3.784 1.128 -6.471 1.00 0.00 C ATOM 105 C PRO A 411 2.322 0.716 -6.335 1.00 0.00 C ATOM 106 O PRO A 411 1.441 1.561 -6.174 1.00 0.00 O ATOM 107 CB PRO A 411 4.656 0.335 -5.495 1.00 0.00 C ATOM 108 CG PRO A 411 4.781 1.214 -4.298 1.00 0.00 C ATOM 109 CD PRO A 411 4.772 2.625 -4.819 1.00 0.00 C ATOM 0 HA PRO A 411 4.031 0.958 -7.519 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.196 -0.619 -5.239 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.632 0.113 -5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.957 1.049 -3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.702 1.004 -3.754 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.298 3.310 -4.116 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.782 2.996 -4.993 1.00 0.00 H new ATOM 117 N TYR A 412 2.071 -0.587 -6.399 1.00 0.00 N ATOM 118 CA TYR A 412 0.715 -1.110 -6.284 1.00 0.00 C ATOM 119 C TYR A 412 0.012 -0.539 -5.057 1.00 0.00 C ATOM 120 O TYR A 412 0.347 -0.877 -3.921 1.00 0.00 O ATOM 121 CB TYR A 412 0.740 -2.638 -6.207 1.00 0.00 C ATOM 122 CG TYR A 412 1.572 -3.285 -7.291 1.00 0.00 C ATOM 123 CD1 TYR A 412 1.046 -3.506 -8.558 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.883 -3.676 -7.048 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.802 -4.098 -9.551 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.646 -4.268 -8.036 1.00 0.00 C ATOM 127 CZ TYR A 412 3.101 -4.477 -9.286 1.00 0.00 C ATOM 128 OH TYR A 412 3.858 -5.066 -10.273 1.00 0.00 O ATOM 0 H TYR A 412 2.789 -1.300 -6.530 1.00 0.00 H new ATOM 0 HA TYR A 412 0.160 -0.806 -7.172 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.129 -2.938 -5.234 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.281 -3.013 -6.272 1.00 0.00 H new ATOM 0 HD1 TYR A 412 0.029 -3.210 -8.770 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.313 -3.514 -6.070 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.378 -4.263 -10.530 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.664 -4.566 -7.831 1.00 0.00 H new ATOM 0 HH TYR A 412 4.750 -5.271 -9.923 1.00 0.00 H new ATOM 138 N VAL A 413 -0.967 0.329 -5.294 1.00 0.00 N ATOM 139 CA VAL A 413 -1.720 0.947 -4.209 1.00 0.00 C ATOM 140 C VAL A 413 -3.118 0.348 -4.099 1.00 0.00 C ATOM 141 O VAL A 413 -3.921 0.447 -5.027 1.00 0.00 O ATOM 142 CB VAL A 413 -1.839 2.470 -4.405 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.659 3.090 -3.284 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.460 3.106 -4.483 1.00 0.00 C ATOM 0 H VAL A 413 -1.257 0.620 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.170 0.749 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.354 2.659 -5.347 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.732 4.166 -3.439 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.658 2.655 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -2.175 2.894 -2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.563 4.182 -4.622 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.084 2.910 -3.559 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.089 2.683 -5.324 1.00 0.00 H new ATOM 154 N CYS A 414 -3.402 -0.272 -2.959 1.00 0.00 N ATOM 155 CA CYS A 414 -4.703 -0.888 -2.727 1.00 0.00 C ATOM 156 C CYS A 414 -5.828 0.116 -2.958 1.00 0.00 C ATOM 157 O CYS A 414 -5.742 1.271 -2.539 1.00 0.00 O ATOM 158 CB CYS A 414 -4.782 -1.440 -1.302 1.00 0.00 C ATOM 159 SG CYS A 414 -6.269 -2.439 -0.974 1.00 0.00 S ATOM 0 H CYS A 414 -2.748 -0.361 -2.181 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.821 -1.709 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.899 -2.049 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.754 -0.607 -0.599 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.100 -3.637 -1.449 1.00 0.00 H new ATOM 164 N THR A 415 -6.886 -0.332 -3.628 1.00 0.00 N ATOM 165 CA THR A 415 -8.028 0.526 -3.916 1.00 0.00 C ATOM 166 C THR A 415 -9.123 0.353 -2.870 1.00 0.00 C ATOM 167 O THR A 415 -10.301 0.571 -3.151 1.00 0.00 O ATOM 168 CB THR A 415 -8.614 0.232 -5.310 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.837 -1.175 -5.461 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.679 0.723 -6.405 1.00 0.00 C ATOM 0 H THR A 415 -6.975 -1.285 -3.981 1.00 0.00 H new ATOM 0 HA THR A 415 -7.665 1.554 -3.892 1.00 0.00 H new ATOM 0 HB THR A 415 -9.562 0.761 -5.400 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.211 -1.353 -6.349 1.00 0.00 H new ATOM 0 HG21 THR A 415 -8.114 0.504 -7.380 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.535 1.799 -6.305 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.717 0.218 -6.315 1.00 0.00 H new ATOM 178 N GLU A 416 -8.727 -0.040 -1.664 1.00 0.00 N ATOM 179 CA GLU A 416 -9.677 -0.242 -0.576 1.00 0.00 C ATOM 180 C GLU A 416 -9.265 0.553 0.660 1.00 0.00 C ATOM 181 O GLU A 416 -10.107 1.132 1.348 1.00 0.00 O ATOM 182 CB GLU A 416 -9.780 -1.729 -0.229 1.00 0.00 C ATOM 183 CG GLU A 416 -10.910 -2.052 0.734 1.00 0.00 C ATOM 184 CD GLU A 416 -12.275 -1.967 0.080 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.745 -0.837 -0.171 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.875 -3.031 -0.181 1.00 0.00 O ATOM 0 H GLU A 416 -7.755 -0.225 -1.415 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.652 0.115 -0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.922 -2.299 -1.147 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.837 -2.058 0.207 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.765 -3.055 1.135 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.872 -1.363 1.578 1.00 0.00 H new ATOM 193 N CYS A 417 -7.966 0.574 0.937 1.00 0.00 N ATOM 194 CA CYS A 417 -7.441 1.296 2.090 1.00 0.00 C ATOM 195 C CYS A 417 -6.500 2.414 1.650 1.00 0.00 C ATOM 196 O CYS A 417 -6.368 3.431 2.329 1.00 0.00 O ATOM 197 CB CYS A 417 -6.707 0.336 3.028 1.00 0.00 C ATOM 198 SG CYS A 417 -5.472 -0.715 2.198 1.00 0.00 S ATOM 0 H CYS A 417 -7.257 0.099 0.379 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.282 1.741 2.622 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.211 0.915 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.439 -0.303 3.522 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.997 -1.243 1.132 1.00 0.00 H new ATOM 203 N GLY A 418 -5.848 2.216 0.508 1.00 0.00 N ATOM 204 CA GLY A 418 -4.928 3.215 -0.003 1.00 0.00 C ATOM 205 C GLY A 418 -3.499 2.965 0.436 1.00 0.00 C ATOM 206 O GLY A 418 -2.716 3.903 0.592 1.00 0.00 O ATOM 0 H GLY A 418 -5.941 1.382 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.974 3.224 -1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.242 4.202 0.337 1.00 0.00 H new ATOM 210 N LYS A 419 -3.156 1.697 0.637 1.00 0.00 N ATOM 211 CA LYS A 419 -1.811 1.326 1.061 1.00 0.00 C ATOM 212 C LYS A 419 -0.948 0.946 -0.138 1.00 0.00 C ATOM 213 O LYS A 419 -1.407 0.264 -1.054 1.00 0.00 O ATOM 214 CB LYS A 419 -1.870 0.159 2.050 1.00 0.00 C ATOM 215 CG LYS A 419 -0.794 0.214 3.120 1.00 0.00 C ATOM 216 CD LYS A 419 -0.412 -1.176 3.599 1.00 0.00 C ATOM 217 CE LYS A 419 0.723 -1.759 2.771 1.00 0.00 C ATOM 218 NZ LYS A 419 2.009 -1.049 3.017 1.00 0.00 N ATOM 0 H LYS A 419 -3.791 0.909 0.513 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.361 2.189 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.848 0.150 2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -1.776 -0.777 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 419 0.088 0.719 2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -1.149 0.806 3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -0.114 -1.132 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -1.280 -1.833 3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 419 0.840 -2.816 3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 419 0.470 -1.696 1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 2.397 -0.710 2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 1.843 -0.239 3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 2.686 -1.701 3.461 1.00 0.00 H new ATOM 232 N ALA A 420 0.304 1.392 -0.125 1.00 0.00 N ATOM 233 CA ALA A 420 1.231 1.095 -1.210 1.00 0.00 C ATOM 234 C ALA A 420 2.031 -0.170 -0.918 1.00 0.00 C ATOM 235 O ALA A 420 2.424 -0.419 0.222 1.00 0.00 O ATOM 236 CB ALA A 420 2.168 2.272 -1.439 1.00 0.00 C ATOM 0 H ALA A 420 0.699 1.960 0.624 1.00 0.00 H new ATOM 0 HA ALA A 420 0.649 0.925 -2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.855 2.037 -2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.585 3.155 -1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.736 2.468 -0.529 1.00 0.00 H new ATOM 242 N PHE A 421 2.267 -0.967 -1.955 1.00 0.00 N ATOM 243 CA PHE A 421 3.018 -2.209 -1.809 1.00 0.00 C ATOM 244 C PHE A 421 4.162 -2.274 -2.817 1.00 0.00 C ATOM 245 O PHE A 421 3.991 -2.761 -3.935 1.00 0.00 O ATOM 246 CB PHE A 421 2.093 -3.414 -1.992 1.00 0.00 C ATOM 247 CG PHE A 421 0.973 -3.467 -0.992 1.00 0.00 C ATOM 248 CD1 PHE A 421 -0.139 -2.654 -1.134 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.033 -4.331 0.090 1.00 0.00 C ATOM 250 CE1 PHE A 421 -1.171 -2.700 -0.215 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.004 -4.382 1.012 1.00 0.00 C ATOM 252 CZ PHE A 421 -1.099 -3.566 0.858 1.00 0.00 C ATOM 0 H PHE A 421 1.949 -0.775 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 421 3.440 -2.233 -0.804 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.671 -3.389 -2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.681 -4.328 -1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.201 -1.976 -1.972 1.00 0.00 H new ATOM 0 HD2 PHE A 421 1.893 -4.972 0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -2.032 -2.060 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 421 0.063 -5.059 1.851 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.905 -3.605 1.576 1.00 0.00 H new ATOM 262 N ILE A 422 5.327 -1.779 -2.413 1.00 0.00 N ATOM 263 CA ILE A 422 6.499 -1.781 -3.280 1.00 0.00 C ATOM 264 C ILE A 422 6.760 -3.172 -3.848 1.00 0.00 C ATOM 265 O ILE A 422 7.288 -3.314 -4.951 1.00 0.00 O ATOM 266 CB ILE A 422 7.755 -1.302 -2.529 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.538 0.107 -1.973 1.00 0.00 C ATOM 268 CG2 ILE A 422 8.966 -1.333 -3.449 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.617 0.550 -1.011 1.00 0.00 C ATOM 0 H ILE A 422 5.485 -1.372 -1.491 1.00 0.00 H new ATOM 0 HA ILE A 422 6.289 -1.091 -4.097 1.00 0.00 H new ATOM 0 HB ILE A 422 7.940 -1.977 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.490 0.813 -2.802 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.573 0.144 -1.467 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.846 -0.992 -2.904 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.130 -2.352 -3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.791 -0.678 -4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.398 1.557 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.651 -0.133 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.581 0.546 -1.519 1.00 0.00 H new ATOM 281 N ARG A 423 6.384 -4.196 -3.088 1.00 0.00 N ATOM 282 CA ARG A 423 6.576 -5.576 -3.517 1.00 0.00 C ATOM 283 C ARG A 423 5.409 -6.045 -4.380 1.00 0.00 C ATOM 284 O ARG A 423 4.350 -5.418 -4.405 1.00 0.00 O ATOM 285 CB ARG A 423 6.726 -6.493 -2.301 1.00 0.00 C ATOM 286 CG ARG A 423 8.093 -6.413 -1.643 1.00 0.00 C ATOM 287 CD ARG A 423 8.014 -6.720 -0.155 1.00 0.00 C ATOM 288 NE ARG A 423 7.355 -7.996 0.106 1.00 0.00 N ATOM 289 CZ ARG A 423 7.291 -8.558 1.308 1.00 0.00 C ATOM 290 NH1 ARG A 423 7.843 -7.959 2.353 1.00 0.00 N ATOM 291 NH2 ARG A 423 6.673 -9.722 1.465 1.00 0.00 N ATOM 0 H ARG A 423 5.945 -4.096 -2.173 1.00 0.00 H new ATOM 0 HA ARG A 423 7.487 -5.622 -4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.963 -6.236 -1.566 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.539 -7.522 -2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.772 -7.116 -2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.510 -5.417 -1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 423 9.020 -6.739 0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 423 7.472 -5.922 0.352 1.00 0.00 H new ATOM 0 HE ARG A 423 6.920 -8.483 -0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.318 -7.064 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 423 7.792 -8.393 3.275 1.00 0.00 H new ATOM 0 HH21 ARG A 423 6.247 -10.186 0.663 1.00 0.00 H new ATOM 0 HH22 ARG A 423 6.624 -10.153 2.388 1.00 0.00 H new ATOM 305 N LYS A 424 5.611 -7.151 -5.088 1.00 0.00 N ATOM 306 CA LYS A 424 4.576 -7.706 -5.953 1.00 0.00 C ATOM 307 C LYS A 424 4.056 -9.029 -5.400 1.00 0.00 C ATOM 308 O LYS A 424 3.604 -9.892 -6.152 1.00 0.00 O ATOM 309 CB LYS A 424 5.122 -7.911 -7.368 1.00 0.00 C ATOM 310 CG LYS A 424 4.039 -8.025 -8.427 1.00 0.00 C ATOM 311 CD LYS A 424 4.488 -8.888 -9.594 1.00 0.00 C ATOM 312 CE LYS A 424 5.180 -8.060 -10.665 1.00 0.00 C ATOM 313 NZ LYS A 424 4.218 -7.551 -11.682 1.00 0.00 N ATOM 0 H LYS A 424 6.482 -7.681 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 424 3.748 -6.998 -5.988 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.778 -7.078 -7.620 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.732 -8.814 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.139 -8.451 -7.984 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.776 -7.031 -8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 424 5.167 -9.662 -9.236 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.625 -9.396 -10.026 1.00 0.00 H new ATOM 0 HE2 LYS A 424 5.694 -7.219 -10.198 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.941 -8.666 -11.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 4.686 -7.503 -12.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 3.401 -8.192 -11.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 3.894 -6.601 -11.409 1.00 0.00 H new ATOM 327 N SER A 425 4.123 -9.181 -4.081 1.00 0.00 N ATOM 328 CA SER A 425 3.661 -10.401 -3.428 1.00 0.00 C ATOM 329 C SER A 425 2.698 -10.076 -2.290 1.00 0.00 C ATOM 330 O SER A 425 1.704 -10.772 -2.086 1.00 0.00 O ATOM 331 CB SER A 425 4.851 -11.199 -2.892 1.00 0.00 C ATOM 332 OG SER A 425 5.468 -11.950 -3.924 1.00 0.00 O ATOM 0 H SER A 425 4.492 -8.475 -3.444 1.00 0.00 H new ATOM 0 HA SER A 425 3.133 -11.003 -4.168 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.578 -10.519 -2.448 1.00 0.00 H new ATOM 0 HB3 SER A 425 4.516 -11.869 -2.100 1.00 0.00 H new ATOM 0 HG SER A 425 6.227 -12.450 -3.556 1.00 0.00 H new ATOM 338 N HIS A 426 3.002 -9.013 -1.552 1.00 0.00 N ATOM 339 CA HIS A 426 2.163 -8.594 -0.434 1.00 0.00 C ATOM 340 C HIS A 426 0.851 -7.997 -0.934 1.00 0.00 C ATOM 341 O HIS A 426 -0.170 -8.053 -0.247 1.00 0.00 O ATOM 342 CB HIS A 426 2.904 -7.575 0.432 1.00 0.00 C ATOM 343 CG HIS A 426 2.222 -7.288 1.734 1.00 0.00 C ATOM 344 ND1 HIS A 426 2.432 -6.131 2.455 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.328 -8.015 2.445 1.00 0.00 C ATOM 346 CE1 HIS A 426 1.698 -6.160 3.553 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.018 -7.292 3.570 1.00 0.00 N ATOM 0 H HIS A 426 3.822 -8.427 -1.707 1.00 0.00 H new ATOM 0 HA HIS A 426 1.935 -9.474 0.168 1.00 0.00 H new ATOM 0 HB2 HIS A 426 3.910 -7.943 0.632 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.010 -6.645 -0.126 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.932 -8.984 2.177 1.00 0.00 H new ATOM 0 HE1 HIS A 426 1.660 -5.389 4.308 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.368 -7.582 4.301 1.00 0.00 H new ATOM 355 N PHE A 427 0.885 -7.424 -2.132 1.00 0.00 N ATOM 356 CA PHE A 427 -0.301 -6.814 -2.722 1.00 0.00 C ATOM 357 C PHE A 427 -1.299 -7.882 -3.163 1.00 0.00 C ATOM 358 O PHE A 427 -2.500 -7.761 -2.921 1.00 0.00 O ATOM 359 CB PHE A 427 0.089 -5.941 -3.917 1.00 0.00 C ATOM 360 CG PHE A 427 -1.090 -5.399 -4.673 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.774 -4.286 -4.212 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.514 -6.003 -5.846 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.859 -3.785 -4.906 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.598 -5.506 -6.544 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.272 -4.396 -6.073 1.00 0.00 C ATOM 0 H PHE A 427 1.721 -7.369 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.774 -6.190 -1.964 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.699 -5.109 -3.565 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.709 -6.525 -4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.456 -3.804 -3.299 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.991 -6.872 -6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.383 -2.916 -4.536 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.918 -5.985 -7.457 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.120 -4.007 -6.617 1.00 0.00 H new ATOM 375 N ILE A 428 -0.792 -8.925 -3.810 1.00 0.00 N ATOM 376 CA ILE A 428 -1.638 -10.014 -4.284 1.00 0.00 C ATOM 377 C ILE A 428 -2.268 -10.768 -3.118 1.00 0.00 C ATOM 378 O ILE A 428 -3.347 -11.347 -3.248 1.00 0.00 O ATOM 379 CB ILE A 428 -0.844 -11.006 -5.154 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.183 -10.277 -6.324 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.756 -12.114 -5.660 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.683 -11.172 -7.183 1.00 0.00 C ATOM 0 H ILE A 428 0.200 -9.040 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.425 -9.562 -4.889 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.062 -11.456 -4.543 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -0.958 -9.829 -6.946 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.426 -9.461 -5.935 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.180 -12.807 -6.273 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.184 -12.649 -4.812 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.558 -11.681 -6.258 1.00 0.00 H new ATOM 0 HD11 ILE A 428 1.119 -10.587 -7.993 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.480 -11.600 -6.575 1.00 0.00 H new ATOM 0 HD13 ILE A 428 0.075 -11.974 -7.601 1.00 0.00 H new ATOM 394 N THR A 429 -1.587 -10.756 -1.976 1.00 0.00 N ATOM 395 CA THR A 429 -2.080 -11.438 -0.785 1.00 0.00 C ATOM 396 C THR A 429 -2.938 -10.508 0.065 1.00 0.00 C ATOM 397 O THR A 429 -3.796 -10.961 0.824 1.00 0.00 O ATOM 398 CB THR A 429 -0.920 -11.977 0.074 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.134 -12.899 -0.689 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.447 -12.664 1.324 1.00 0.00 C ATOM 0 H THR A 429 -0.693 -10.282 -1.851 1.00 0.00 H new ATOM 0 HA THR A 429 -2.687 -12.275 -1.128 1.00 0.00 H new ATOM 0 HB THR A 429 -0.298 -11.135 0.377 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.516 -12.405 -1.230 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.610 -13.036 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 429 -2.021 -11.951 1.916 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.089 -13.497 1.038 1.00 0.00 H new ATOM 408 N HIS A 430 -2.701 -9.207 -0.066 1.00 0.00 N ATOM 409 CA HIS A 430 -3.455 -8.213 0.691 1.00 0.00 C ATOM 410 C HIS A 430 -4.912 -8.177 0.239 1.00 0.00 C ATOM 411 O HIS A 430 -5.793 -7.762 0.991 1.00 0.00 O ATOM 412 CB HIS A 430 -2.823 -6.830 0.527 1.00 0.00 C ATOM 413 CG HIS A 430 -3.525 -5.756 1.298 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.411 -5.614 2.665 1.00 0.00 N ATOM 415 CD2 HIS A 430 -4.353 -4.767 0.887 1.00 0.00 C ATOM 416 CE1 HIS A 430 -4.139 -4.585 3.061 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.720 -4.054 2.001 1.00 0.00 N ATOM 0 H HIS A 430 -1.994 -8.816 -0.688 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.427 -8.495 1.744 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.782 -6.875 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.820 -6.564 -0.530 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.666 -4.575 -0.128 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.241 -4.237 4.078 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -5.341 -3.245 2.009 1.00 0.00 H new ATOM 425 N GLU A 431 -5.156 -8.612 -0.993 1.00 0.00 N ATOM 426 CA GLU A 431 -6.506 -8.627 -1.543 1.00 0.00 C ATOM 427 C GLU A 431 -7.359 -9.695 -0.864 1.00 0.00 C ATOM 428 O GLU A 431 -8.585 -9.595 -0.828 1.00 0.00 O ATOM 429 CB GLU A 431 -6.463 -8.878 -3.052 1.00 0.00 C ATOM 430 CG GLU A 431 -7.503 -8.090 -3.830 1.00 0.00 C ATOM 431 CD GLU A 431 -8.841 -8.800 -3.899 1.00 0.00 C ATOM 432 OE1 GLU A 431 -8.862 -10.041 -3.766 1.00 0.00 O ATOM 433 OE2 GLU A 431 -9.867 -8.113 -4.086 1.00 0.00 O ATOM 0 H GLU A 431 -4.437 -8.958 -1.628 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.957 -7.653 -1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.471 -8.623 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.610 -9.942 -3.239 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.637 -7.114 -3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -7.137 -7.913 -4.841 1.00 0.00 H new ATOM 440 N ARG A 432 -6.700 -10.717 -0.327 1.00 0.00 N ATOM 441 CA ARG A 432 -7.397 -11.804 0.350 1.00 0.00 C ATOM 442 C ARG A 432 -8.102 -11.300 1.605 1.00 0.00 C ATOM 443 O ARG A 432 -9.321 -11.417 1.733 1.00 0.00 O ATOM 444 CB ARG A 432 -6.414 -12.918 0.716 1.00 0.00 C ATOM 445 CG ARG A 432 -5.575 -13.400 -0.456 1.00 0.00 C ATOM 446 CD ARG A 432 -5.182 -14.860 -0.296 1.00 0.00 C ATOM 447 NE ARG A 432 -6.273 -15.762 -0.655 1.00 0.00 N ATOM 448 CZ ARG A 432 -6.192 -17.085 -0.567 1.00 0.00 C ATOM 449 NH1 ARG A 432 -5.077 -17.657 -0.133 1.00 0.00 N ATOM 450 NH2 ARG A 432 -7.228 -17.839 -0.912 1.00 0.00 N ATOM 0 H ARG A 432 -5.685 -10.815 -0.348 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.148 -12.201 -0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.751 -12.561 1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.970 -13.762 1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.135 -13.272 -1.383 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.677 -12.787 -0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.315 -15.073 -0.921 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.884 -15.044 0.736 1.00 0.00 H new ATOM 0 HE ARG A 432 -7.145 -15.354 -0.992 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -4.279 -17.081 0.134 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -5.018 -18.673 -0.066 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -8.088 -17.403 -1.245 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -7.165 -18.855 -0.844 1.00 0.00 H new ATOM 464 N ILE A 433 -7.328 -10.739 2.528 1.00 0.00 N ATOM 465 CA ILE A 433 -7.879 -10.217 3.772 1.00 0.00 C ATOM 466 C ILE A 433 -9.020 -9.242 3.502 1.00 0.00 C ATOM 467 O ILE A 433 -9.931 -9.094 4.317 1.00 0.00 O ATOM 468 CB ILE A 433 -6.800 -9.506 4.611 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.413 -8.934 5.891 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.136 -8.406 3.797 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.396 -8.315 6.824 1.00 0.00 C ATOM 0 H ILE A 433 -6.317 -10.634 2.438 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.259 -11.072 4.332 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.039 -10.234 4.890 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.155 -8.181 5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -7.941 -9.729 6.418 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -5.376 -7.913 4.403 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -5.669 -8.839 2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -6.886 -7.676 3.491 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -6.902 -7.930 7.710 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -5.668 -9.070 7.121 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -5.885 -7.498 6.315 1.00 0.00 H new ATOM 483 N HIS A 434 -8.966 -8.581 2.350 1.00 0.00 N ATOM 484 CA HIS A 434 -9.997 -7.621 1.970 1.00 0.00 C ATOM 485 C HIS A 434 -11.254 -8.338 1.487 1.00 0.00 C ATOM 486 O HIS A 434 -12.373 -7.926 1.793 1.00 0.00 O ATOM 487 CB HIS A 434 -9.476 -6.687 0.878 1.00 0.00 C ATOM 488 CG HIS A 434 -8.885 -5.417 1.407 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.444 -4.702 2.446 1.00 0.00 N ATOM 490 CD2 HIS A 434 -7.776 -4.734 1.037 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.706 -3.635 2.690 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.687 -3.631 1.849 1.00 0.00 N ATOM 0 H HIS A 434 -8.220 -8.692 1.664 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.252 -7.031 2.850 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -8.722 -7.212 0.292 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.294 -6.443 0.200 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.295 -4.958 2.947 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.089 -5.006 0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.902 -2.891 3.448 1.00 0.00 H new