USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 100:sc= -0.239 USER MOD Set 1.2: A 417 CYS SG : rot -46:sc= 0.16 USER MOD Set 1.3: A 430 HIS : no HD1:sc=-0.000776 K(o=-1.1,f=-6.2) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -1.03 K(o=-1.1,f=-4.2) USER MOD Single : A 410 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0483) USER MOD Single : A 412 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.46) USER MOD Single : A 429 THR OG1 : rot 84:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.649 5.961 -7.235 1.00 0.00 N ATOM 82 CA LYS A 410 3.811 4.925 -6.221 1.00 0.00 C ATOM 83 C LYS A 410 3.504 3.547 -6.799 1.00 0.00 C ATOM 84 O LYS A 410 2.847 3.412 -7.831 1.00 0.00 O ATOM 85 CB LYS A 410 2.896 5.204 -5.026 1.00 0.00 C ATOM 86 CG LYS A 410 3.532 6.087 -3.967 1.00 0.00 C ATOM 87 CD LYS A 410 3.334 7.561 -4.277 1.00 0.00 C ATOM 88 CE LYS A 410 3.420 8.412 -3.020 1.00 0.00 C ATOM 89 NZ LYS A 410 4.719 8.229 -2.314 1.00 0.00 N ATOM 0 HA LYS A 410 4.848 4.937 -5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.982 5.679 -5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.607 4.256 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 410 3.099 5.858 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.598 5.868 -3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 410 4.090 7.888 -4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 410 2.363 7.707 -4.751 1.00 0.00 H new ATOM 0 HE2 LYS A 410 3.294 9.462 -3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.602 8.152 -2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.818 8.954 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 4.748 7.285 -1.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 5.500 8.320 -2.995 1.00 0.00 H new ATOM 103 N PRO A 411 3.990 2.498 -6.118 1.00 0.00 N ATOM 104 CA PRO A 411 3.778 1.111 -6.544 1.00 0.00 C ATOM 105 C PRO A 411 2.327 0.670 -6.382 1.00 0.00 C ATOM 106 O PRO A 411 1.436 1.495 -6.180 1.00 0.00 O ATOM 107 CB PRO A 411 4.688 0.310 -5.610 1.00 0.00 C ATOM 108 CG PRO A 411 4.828 1.162 -4.396 1.00 0.00 C ATOM 109 CD PRO A 411 4.782 2.585 -4.880 1.00 0.00 C ATOM 0 HA PRO A 411 4.001 0.971 -7.602 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.251 -0.658 -5.366 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.656 0.116 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.024 0.965 -3.687 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.766 0.955 -3.881 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.313 3.243 -4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.781 2.978 -5.069 1.00 0.00 H new ATOM 117 N TYR A 412 2.097 -0.635 -6.472 1.00 0.00 N ATOM 118 CA TYR A 412 0.754 -1.186 -6.338 1.00 0.00 C ATOM 119 C TYR A 412 0.070 -0.652 -5.083 1.00 0.00 C ATOM 120 O TYR A 412 0.419 -1.029 -3.964 1.00 0.00 O ATOM 121 CB TYR A 412 0.808 -2.714 -6.293 1.00 0.00 C ATOM 122 CG TYR A 412 1.614 -3.324 -7.417 1.00 0.00 C ATOM 123 CD1 TYR A 412 1.049 -3.532 -8.670 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.940 -3.693 -7.227 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.781 -4.090 -9.699 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.680 -4.251 -8.252 1.00 0.00 C ATOM 127 CZ TYR A 412 3.096 -4.448 -9.486 1.00 0.00 C ATOM 128 OH TYR A 412 3.829 -5.003 -10.510 1.00 0.00 O ATOM 0 H TYR A 412 2.824 -1.331 -6.637 1.00 0.00 H new ATOM 0 HA TYR A 412 0.173 -0.876 -7.207 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.235 -3.026 -5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.208 -3.107 -6.331 1.00 0.00 H new ATOM 0 HD1 TYR A 412 0.020 -3.252 -8.841 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.400 -3.541 -6.262 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.326 -4.245 -10.666 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.710 -4.531 -8.088 1.00 0.00 H new ATOM 0 HH TYR A 412 4.737 -5.197 -10.195 1.00 0.00 H new ATOM 138 N VAL A 413 -0.907 0.227 -5.277 1.00 0.00 N ATOM 139 CA VAL A 413 -1.643 0.812 -4.162 1.00 0.00 C ATOM 140 C VAL A 413 -3.059 0.253 -4.085 1.00 0.00 C ATOM 141 O VAL A 413 -3.785 0.229 -5.080 1.00 0.00 O ATOM 142 CB VAL A 413 -1.714 2.346 -4.280 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.504 2.934 -3.121 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.315 2.941 -4.339 1.00 0.00 C ATOM 0 H VAL A 413 -1.208 0.550 -6.196 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.102 0.550 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.231 2.599 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.544 4.019 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.517 2.531 -3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -2.018 2.674 -2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.384 4.026 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.230 2.681 -3.431 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.213 2.544 -5.206 1.00 0.00 H new ATOM 154 N CYS A 414 -3.448 -0.197 -2.896 1.00 0.00 N ATOM 155 CA CYS A 414 -4.778 -0.756 -2.687 1.00 0.00 C ATOM 156 C CYS A 414 -5.843 0.334 -2.757 1.00 0.00 C ATOM 157 O CYS A 414 -5.729 1.374 -2.107 1.00 0.00 O ATOM 158 CB CYS A 414 -4.848 -1.467 -1.334 1.00 0.00 C ATOM 159 SG CYS A 414 -6.462 -2.233 -0.979 1.00 0.00 S ATOM 0 H CYS A 414 -2.860 -0.185 -2.062 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.970 -1.479 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -4.077 -2.237 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.617 -0.750 -0.546 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.401 -3.508 -1.227 1.00 0.00 H new ATOM 164 N THR A 415 -6.881 0.089 -3.551 1.00 0.00 N ATOM 165 CA THR A 415 -7.967 1.048 -3.708 1.00 0.00 C ATOM 166 C THR A 415 -9.130 0.718 -2.779 1.00 0.00 C ATOM 167 O THR A 415 -10.294 0.881 -3.145 1.00 0.00 O ATOM 168 CB THR A 415 -8.479 1.085 -5.160 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.913 -0.220 -5.560 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.392 1.576 -6.104 1.00 0.00 C ATOM 0 H THR A 415 -6.992 -0.766 -4.096 1.00 0.00 H new ATOM 0 HA THR A 415 -7.564 2.027 -3.448 1.00 0.00 H new ATOM 0 HB THR A 415 -9.320 1.777 -5.209 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.239 -0.188 -6.484 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.776 1.594 -7.124 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.085 2.581 -5.814 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.534 0.906 -6.051 1.00 0.00 H new ATOM 178 N GLU A 416 -8.808 0.254 -1.576 1.00 0.00 N ATOM 179 CA GLU A 416 -9.828 -0.098 -0.595 1.00 0.00 C ATOM 180 C GLU A 416 -9.554 0.581 0.744 1.00 0.00 C ATOM 181 O GLU A 416 -10.471 1.066 1.406 1.00 0.00 O ATOM 182 CB GLU A 416 -9.884 -1.616 -0.408 1.00 0.00 C ATOM 183 CG GLU A 416 -11.121 -2.092 0.335 1.00 0.00 C ATOM 184 CD GLU A 416 -12.402 -1.510 -0.231 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.768 -1.875 -1.367 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.038 -0.690 0.464 1.00 0.00 O ATOM 0 H GLU A 416 -7.849 0.113 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.791 0.251 -0.969 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.851 -2.096 -1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.997 -1.940 0.136 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.170 -3.180 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.036 -1.819 1.387 1.00 0.00 H new ATOM 193 N CYS A 417 -8.284 0.610 1.136 1.00 0.00 N ATOM 194 CA CYS A 417 -7.887 1.228 2.395 1.00 0.00 C ATOM 195 C CYS A 417 -6.847 2.320 2.161 1.00 0.00 C ATOM 196 O CYS A 417 -6.850 3.350 2.834 1.00 0.00 O ATOM 197 CB CYS A 417 -7.328 0.173 3.351 1.00 0.00 C ATOM 198 SG CYS A 417 -5.974 -0.824 2.649 1.00 0.00 S ATOM 0 H CYS A 417 -7.513 0.213 0.600 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.771 1.682 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.970 0.669 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.136 -0.493 3.653 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.296 -1.211 1.450 1.00 0.00 H new ATOM 203 N GLY A 418 -5.957 2.086 1.200 1.00 0.00 N ATOM 204 CA GLY A 418 -4.924 3.058 0.894 1.00 0.00 C ATOM 205 C GLY A 418 -3.564 2.643 1.420 1.00 0.00 C ATOM 206 O GLY A 418 -3.129 3.108 2.474 1.00 0.00 O ATOM 0 H GLY A 418 -5.934 1.241 0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.866 3.195 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.198 4.022 1.323 1.00 0.00 H new ATOM 210 N LYS A 419 -2.890 1.765 0.685 1.00 0.00 N ATOM 211 CA LYS A 419 -1.571 1.287 1.082 1.00 0.00 C ATOM 212 C LYS A 419 -0.745 0.891 -0.137 1.00 0.00 C ATOM 213 O LYS A 419 -1.198 0.119 -0.982 1.00 0.00 O ATOM 214 CB LYS A 419 -1.703 0.093 2.031 1.00 0.00 C ATOM 215 CG LYS A 419 -2.307 0.450 3.378 1.00 0.00 C ATOM 216 CD LYS A 419 -2.321 -0.744 4.317 1.00 0.00 C ATOM 217 CE LYS A 419 -3.204 -0.490 5.529 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.447 0.139 6.646 1.00 0.00 N ATOM 0 H LYS A 419 -3.236 1.370 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.058 2.099 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.319 -0.671 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.718 -0.345 2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.737 1.262 3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.324 0.815 3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.679 -1.624 3.783 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -1.305 -0.962 4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -4.034 0.156 5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -3.635 -1.432 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.085 0.296 7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -1.670 -0.489 6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -2.057 1.050 6.331 1.00 0.00 H new ATOM 232 N ALA A 420 0.469 1.425 -0.223 1.00 0.00 N ATOM 233 CA ALA A 420 1.359 1.124 -1.337 1.00 0.00 C ATOM 234 C ALA A 420 2.210 -0.107 -1.044 1.00 0.00 C ATOM 235 O ALA A 420 2.632 -0.326 0.092 1.00 0.00 O ATOM 236 CB ALA A 420 2.247 2.322 -1.642 1.00 0.00 C ATOM 0 H ALA A 420 0.859 2.068 0.466 1.00 0.00 H new ATOM 0 HA ALA A 420 0.745 0.908 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.907 2.083 -2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.626 3.178 -1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.846 2.564 -0.764 1.00 0.00 H new ATOM 242 N PHE A 421 2.459 -0.908 -2.075 1.00 0.00 N ATOM 243 CA PHE A 421 3.259 -2.118 -1.927 1.00 0.00 C ATOM 244 C PHE A 421 4.338 -2.192 -3.003 1.00 0.00 C ATOM 245 O PHE A 421 4.071 -2.587 -4.138 1.00 0.00 O ATOM 246 CB PHE A 421 2.365 -3.358 -1.999 1.00 0.00 C ATOM 247 CG PHE A 421 1.262 -3.361 -0.980 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.488 -3.828 0.304 1.00 0.00 C ATOM 249 CD2 PHE A 421 -0.002 -2.897 -1.307 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.474 -3.834 1.243 1.00 0.00 C ATOM 251 CE2 PHE A 421 -1.020 -2.899 -0.372 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.781 -3.367 0.906 1.00 0.00 C ATOM 0 H PHE A 421 2.118 -0.741 -3.022 1.00 0.00 H new ATOM 0 HA PHE A 421 3.745 -2.085 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.928 -3.424 -2.996 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.979 -4.248 -1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.468 -4.192 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.194 -2.529 -2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 421 0.663 -4.204 2.240 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -2.001 -2.535 -0.640 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.574 -3.368 1.639 1.00 0.00 H new ATOM 262 N ILE A 422 5.557 -1.808 -2.637 1.00 0.00 N ATOM 263 CA ILE A 422 6.676 -1.831 -3.571 1.00 0.00 C ATOM 264 C ILE A 422 6.861 -3.219 -4.173 1.00 0.00 C ATOM 265 O ILE A 422 7.185 -3.357 -5.353 1.00 0.00 O ATOM 266 CB ILE A 422 7.988 -1.401 -2.887 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.842 0.000 -2.291 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.141 -1.444 -3.879 1.00 0.00 C ATOM 269 CD1 ILE A 422 9.022 0.422 -1.444 1.00 0.00 C ATOM 0 H ILE A 422 5.794 -1.478 -1.702 1.00 0.00 H new ATOM 0 HA ILE A 422 6.440 -1.122 -4.365 1.00 0.00 H new ATOM 0 HB ILE A 422 8.205 -2.098 -2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.710 0.718 -3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.938 0.035 -1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.061 -1.138 -3.381 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.255 -2.459 -4.260 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.934 -0.766 -4.707 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.850 1.425 -1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.142 -0.274 -0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.926 0.420 -2.053 1.00 0.00 H new ATOM 281 N ARG A 423 6.652 -4.246 -3.356 1.00 0.00 N ATOM 282 CA ARG A 423 6.795 -5.625 -3.808 1.00 0.00 C ATOM 283 C ARG A 423 5.485 -6.143 -4.395 1.00 0.00 C ATOM 284 O ARG A 423 4.402 -5.691 -4.021 1.00 0.00 O ATOM 285 CB ARG A 423 7.236 -6.521 -2.649 1.00 0.00 C ATOM 286 CG ARG A 423 8.537 -6.078 -1.999 1.00 0.00 C ATOM 287 CD ARG A 423 8.602 -6.502 -0.540 1.00 0.00 C ATOM 288 NE ARG A 423 7.953 -5.535 0.341 1.00 0.00 N ATOM 289 CZ ARG A 423 7.626 -5.793 1.602 1.00 0.00 C ATOM 290 NH1 ARG A 423 7.886 -6.982 2.128 1.00 0.00 N ATOM 291 NH2 ARG A 423 7.038 -4.861 2.341 1.00 0.00 N ATOM 0 H ARG A 423 6.383 -4.149 -2.377 1.00 0.00 H new ATOM 0 HA ARG A 423 7.557 -5.648 -4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.450 -6.538 -1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 423 7.351 -7.542 -3.013 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.380 -6.506 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.630 -4.994 -2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.125 -7.475 -0.424 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.644 -6.620 -0.243 1.00 0.00 H new ATOM 0 HE ARG A 423 7.739 -4.610 -0.033 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.338 -7.701 1.564 1.00 0.00 H new ATOM 0 HH12 ARG A 423 7.634 -7.177 3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 423 6.836 -3.945 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 423 6.787 -5.061 3.309 1.00 0.00 H new ATOM 305 N LYS A 424 5.591 -7.093 -5.318 1.00 0.00 N ATOM 306 CA LYS A 424 4.417 -7.674 -5.958 1.00 0.00 C ATOM 307 C LYS A 424 4.006 -8.970 -5.266 1.00 0.00 C ATOM 308 O LYS A 424 3.660 -9.952 -5.922 1.00 0.00 O ATOM 309 CB LYS A 424 4.697 -7.940 -7.438 1.00 0.00 C ATOM 310 CG LYS A 424 3.448 -7.942 -8.303 1.00 0.00 C ATOM 311 CD LYS A 424 3.647 -8.757 -9.569 1.00 0.00 C ATOM 312 CE LYS A 424 4.548 -8.036 -10.560 1.00 0.00 C ATOM 313 NZ LYS A 424 5.289 -8.990 -11.431 1.00 0.00 N ATOM 0 H LYS A 424 6.479 -7.477 -5.640 1.00 0.00 H new ATOM 0 HA LYS A 424 3.597 -6.961 -5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.386 -7.182 -7.811 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.199 -8.903 -7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 424 2.612 -8.349 -7.735 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.185 -6.917 -8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.083 -9.724 -9.316 1.00 0.00 H new ATOM 0 HD3 LYS A 424 2.680 -8.954 -10.032 1.00 0.00 H new ATOM 0 HE2 LYS A 424 3.947 -7.370 -11.179 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.259 -7.412 -10.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 5.892 -8.460 -12.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.882 -9.609 -10.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.611 -9.568 -11.968 1.00 0.00 H new ATOM 327 N SER A 425 4.045 -8.964 -3.937 1.00 0.00 N ATOM 328 CA SER A 425 3.679 -10.140 -3.157 1.00 0.00 C ATOM 329 C SER A 425 2.712 -9.769 -2.036 1.00 0.00 C ATOM 330 O SER A 425 1.716 -10.456 -1.807 1.00 0.00 O ATOM 331 CB SER A 425 4.929 -10.799 -2.570 1.00 0.00 C ATOM 332 OG SER A 425 5.861 -9.825 -2.133 1.00 0.00 O ATOM 0 H SER A 425 4.326 -8.158 -3.379 1.00 0.00 H new ATOM 0 HA SER A 425 3.183 -10.847 -3.823 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.648 -11.439 -1.734 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.393 -11.440 -3.320 1.00 0.00 H new ATOM 0 HG SER A 425 6.650 -10.271 -1.761 1.00 0.00 H new ATOM 338 N HIS A 426 3.014 -8.678 -1.340 1.00 0.00 N ATOM 339 CA HIS A 426 2.172 -8.213 -0.243 1.00 0.00 C ATOM 340 C HIS A 426 0.827 -7.716 -0.764 1.00 0.00 C ATOM 341 O HIS A 426 -0.175 -7.739 -0.048 1.00 0.00 O ATOM 342 CB HIS A 426 2.876 -7.099 0.532 1.00 0.00 C ATOM 343 CG HIS A 426 2.271 -6.829 1.875 1.00 0.00 C ATOM 344 ND1 HIS A 426 2.693 -5.807 2.699 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.270 -7.455 2.537 1.00 0.00 C ATOM 346 CE1 HIS A 426 1.978 -5.816 3.810 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.107 -6.806 3.736 1.00 0.00 N ATOM 0 H HIS A 426 3.835 -8.099 -1.516 1.00 0.00 H new ATOM 0 HA HIS A 426 1.994 -9.054 0.427 1.00 0.00 H new ATOM 0 HB2 HIS A 426 3.925 -7.365 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 426 2.850 -6.184 -0.060 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.705 -8.306 2.187 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.087 -5.131 4.638 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.424 -7.049 4.453 1.00 0.00 H new ATOM 355 N PHE A 427 0.812 -7.265 -2.014 1.00 0.00 N ATOM 356 CA PHE A 427 -0.410 -6.760 -2.630 1.00 0.00 C ATOM 357 C PHE A 427 -1.358 -7.904 -2.976 1.00 0.00 C ATOM 358 O PHE A 427 -2.535 -7.881 -2.613 1.00 0.00 O ATOM 359 CB PHE A 427 -0.077 -5.959 -3.890 1.00 0.00 C ATOM 360 CG PHE A 427 -1.290 -5.437 -4.606 1.00 0.00 C ATOM 361 CD1 PHE A 427 -2.039 -4.404 -4.064 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.682 -5.978 -5.820 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.156 -3.921 -4.720 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.797 -5.498 -6.480 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.535 -4.469 -5.929 1.00 0.00 C ATOM 0 H PHE A 427 1.632 -7.239 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.906 -6.106 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.564 -5.120 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.494 -6.590 -4.571 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.747 -3.972 -3.119 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -1.110 -6.784 -6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.731 -3.116 -4.287 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -3.091 -5.927 -7.426 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.407 -4.094 -6.443 1.00 0.00 H new ATOM 375 N ILE A 428 -0.837 -8.904 -3.679 1.00 0.00 N ATOM 376 CA ILE A 428 -1.636 -10.057 -4.074 1.00 0.00 C ATOM 377 C ILE A 428 -2.240 -10.750 -2.857 1.00 0.00 C ATOM 378 O ILE A 428 -3.339 -11.303 -2.924 1.00 0.00 O ATOM 379 CB ILE A 428 -0.799 -11.077 -4.868 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.196 -10.418 -6.110 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.653 -12.274 -5.258 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.735 -11.325 -6.884 1.00 0.00 C ATOM 0 H ILE A 428 0.135 -8.939 -3.987 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.437 -9.682 -4.711 1.00 0.00 H new ATOM 0 HB ILE A 428 0.016 -11.428 -4.235 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.003 -10.093 -6.767 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.349 -9.524 -5.808 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.047 -12.986 -5.819 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.038 -12.754 -4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.486 -11.940 -5.877 1.00 0.00 H new ATOM 0 HD11 ILE A 428 1.125 -10.792 -7.751 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.562 -11.630 -6.243 1.00 0.00 H new ATOM 0 HD13 ILE A 428 0.189 -12.208 -7.217 1.00 0.00 H new ATOM 394 N THR A 429 -1.516 -10.715 -1.743 1.00 0.00 N ATOM 395 CA THR A 429 -1.980 -11.338 -0.510 1.00 0.00 C ATOM 396 C THR A 429 -2.935 -10.420 0.245 1.00 0.00 C ATOM 397 O THR A 429 -3.812 -10.885 0.975 1.00 0.00 O ATOM 398 CB THR A 429 -0.802 -11.704 0.413 1.00 0.00 C ATOM 399 OG1 THR A 429 0.079 -12.614 -0.256 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.302 -12.332 1.705 1.00 0.00 C ATOM 0 H THR A 429 -0.605 -10.261 -1.669 1.00 0.00 H new ATOM 0 HA THR A 429 -2.505 -12.249 -0.796 1.00 0.00 H new ATOM 0 HB THR A 429 -0.262 -10.789 0.658 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.701 -12.111 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.453 -12.582 2.341 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.950 -11.627 2.226 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.863 -13.238 1.476 1.00 0.00 H new ATOM 408 N HIS A 430 -2.762 -9.115 0.063 1.00 0.00 N ATOM 409 CA HIS A 430 -3.610 -8.131 0.727 1.00 0.00 C ATOM 410 C HIS A 430 -5.037 -8.194 0.189 1.00 0.00 C ATOM 411 O HIS A 430 -5.984 -7.804 0.871 1.00 0.00 O ATOM 412 CB HIS A 430 -3.042 -6.725 0.536 1.00 0.00 C ATOM 413 CG HIS A 430 -3.831 -5.660 1.233 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.752 -5.431 2.590 1.00 0.00 N ATOM 415 CD2 HIS A 430 -4.719 -4.758 0.752 1.00 0.00 C ATOM 416 CE1 HIS A 430 -4.557 -4.435 2.914 1.00 0.00 C ATOM 417 NE2 HIS A 430 -5.156 -4.009 1.817 1.00 0.00 N ATOM 0 H HIS A 430 -2.042 -8.714 -0.539 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.631 -8.364 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -2.016 -6.704 0.903 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -3.004 -6.499 -0.530 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -5.026 -4.648 -0.277 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.701 -4.037 3.908 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -5.833 -3.248 1.768 1.00 0.00 H new ATOM 425 N GLU A 431 -5.181 -8.685 -1.038 1.00 0.00 N ATOM 426 CA GLU A 431 -6.492 -8.795 -1.666 1.00 0.00 C ATOM 427 C GLU A 431 -7.334 -9.868 -0.982 1.00 0.00 C ATOM 428 O GLU A 431 -8.564 -9.830 -1.029 1.00 0.00 O ATOM 429 CB GLU A 431 -6.343 -9.121 -3.154 1.00 0.00 C ATOM 430 CG GLU A 431 -6.284 -7.890 -4.043 1.00 0.00 C ATOM 431 CD GLU A 431 -4.891 -7.295 -4.124 1.00 0.00 C ATOM 432 OE1 GLU A 431 -4.089 -7.773 -4.953 1.00 0.00 O ATOM 433 OE2 GLU A 431 -4.605 -6.351 -3.358 1.00 0.00 O ATOM 0 H GLU A 431 -4.407 -9.012 -1.616 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.999 -7.836 -1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.436 -9.708 -3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.180 -9.745 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -6.621 -8.154 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.975 -7.138 -3.662 1.00 0.00 H new ATOM 440 N ARG A 432 -6.663 -10.823 -0.346 1.00 0.00 N ATOM 441 CA ARG A 432 -7.349 -11.907 0.346 1.00 0.00 C ATOM 442 C ARG A 432 -8.134 -11.377 1.543 1.00 0.00 C ATOM 443 O ARG A 432 -9.352 -11.538 1.619 1.00 0.00 O ATOM 444 CB ARG A 432 -6.343 -12.962 0.810 1.00 0.00 C ATOM 445 CG ARG A 432 -5.392 -13.419 -0.285 1.00 0.00 C ATOM 446 CD ARG A 432 -6.146 -13.990 -1.475 1.00 0.00 C ATOM 447 NE ARG A 432 -5.609 -15.282 -1.895 1.00 0.00 N ATOM 448 CZ ARG A 432 -5.835 -16.418 -1.245 1.00 0.00 C ATOM 449 NH1 ARG A 432 -6.585 -16.422 -0.152 1.00 0.00 N ATOM 450 NH2 ARG A 432 -5.311 -17.553 -1.689 1.00 0.00 N ATOM 0 H ARG A 432 -5.645 -10.868 -0.296 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.049 -12.365 -0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.762 -12.558 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.886 -13.826 1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -4.779 -12.578 -0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.713 -14.173 0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -7.199 -14.102 -1.217 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -6.094 -13.288 -2.307 1.00 0.00 H new ATOM 0 HE ARG A 432 -5.029 -15.313 -2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -6.990 -15.551 0.192 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -6.757 -17.296 0.345 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -4.734 -17.554 -2.530 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -5.485 -18.425 -1.189 1.00 0.00 H new ATOM 464 N ILE A 433 -7.427 -10.746 2.475 1.00 0.00 N ATOM 465 CA ILE A 433 -8.058 -10.192 3.667 1.00 0.00 C ATOM 466 C ILE A 433 -9.218 -9.274 3.299 1.00 0.00 C ATOM 467 O ILE A 433 -10.172 -9.125 4.063 1.00 0.00 O ATOM 468 CB ILE A 433 -7.048 -9.406 4.524 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.743 -8.808 5.749 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.388 -8.313 3.696 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.796 -8.111 6.700 1.00 0.00 C ATOM 0 H ILE A 433 -6.418 -10.606 2.428 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.435 -11.035 4.246 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.273 -10.092 4.867 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.500 -8.097 5.417 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.264 -9.601 6.285 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -5.677 -7.766 4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -5.864 -8.762 2.852 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.150 -7.627 3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.357 -7.711 7.545 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.054 -8.823 7.062 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.293 -7.295 6.180 1.00 0.00 H new ATOM 483 N HIS A 434 -9.132 -8.662 2.122 1.00 0.00 N ATOM 484 CA HIS A 434 -10.177 -7.760 1.650 1.00 0.00 C ATOM 485 C HIS A 434 -11.340 -8.543 1.048 1.00 0.00 C ATOM 486 O HIS A 434 -12.505 -8.223 1.283 1.00 0.00 O ATOM 487 CB HIS A 434 -9.611 -6.788 0.615 1.00 0.00 C ATOM 488 CG HIS A 434 -9.161 -5.485 1.200 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.868 -4.812 2.174 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.065 -4.731 0.945 1.00 0.00 C ATOM 491 CE1 HIS A 434 -9.229 -3.701 2.491 1.00 0.00 C ATOM 492 NE2 HIS A 434 -8.131 -3.628 1.760 1.00 0.00 N ATOM 0 H HIS A 434 -8.349 -8.774 1.478 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.548 -7.194 2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -8.769 -7.259 0.108 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.370 -6.594 -0.142 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.748 -5.124 2.585 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.285 -4.956 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -9.550 -2.975 3.224 1.00 0.00 H new