USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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= 0.634 USER MOD Set 1.2: A 417 CYS SG : rot -46:sc= 1.32 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.665 K(o=2.5,f=-3.5!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.084 K(o=2.5,f=-0.21) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 165:sc= -0.262 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= -0.181 X(o=-0.18,f=0.0016) USER MOD Single : A 429 THR OG1 : rot 78:sc= 0.284 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.625 5.790 -7.522 1.00 0.00 N ATOM 82 CA LYS A 410 3.798 4.781 -6.483 1.00 0.00 C ATOM 83 C LYS A 410 3.424 3.396 -7.002 1.00 0.00 C ATOM 84 O LYS A 410 2.719 3.251 -8.001 1.00 0.00 O ATOM 85 CB LYS A 410 2.944 5.128 -5.261 1.00 0.00 C ATOM 86 CG LYS A 410 3.646 6.036 -4.266 1.00 0.00 C ATOM 87 CD LYS A 410 2.651 6.784 -3.396 1.00 0.00 C ATOM 88 CE LYS A 410 1.975 5.856 -2.398 1.00 0.00 C ATOM 89 NZ LYS A 410 1.043 6.592 -1.499 1.00 0.00 N ATOM 0 HA LYS A 410 4.849 4.769 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.026 5.611 -5.595 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.654 4.206 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.308 5.443 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.271 6.750 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 410 3.163 7.584 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.896 7.254 -4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 410 1.426 5.083 -2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.734 5.351 -1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 0.603 5.925 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 1.571 7.313 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 0.304 7.053 -2.067 1.00 0.00 H new ATOM 103 N PRO A 411 3.904 2.354 -6.308 1.00 0.00 N ATOM 104 CA PRO A 411 3.632 0.962 -6.679 1.00 0.00 C ATOM 105 C PRO A 411 2.176 0.574 -6.442 1.00 0.00 C ATOM 106 O PRO A 411 1.321 1.434 -6.230 1.00 0.00 O ATOM 107 CB PRO A 411 4.555 0.162 -5.757 1.00 0.00 C ATOM 108 CG PRO A 411 4.773 1.046 -4.578 1.00 0.00 C ATOM 109 CD PRO A 411 4.751 2.454 -5.107 1.00 0.00 C ATOM 0 HA PRO A 411 3.806 0.781 -7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.099 -0.783 -5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.496 -0.078 -6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.994 0.898 -3.830 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.725 0.825 -4.095 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.335 3.150 -4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.753 2.808 -5.350 1.00 0.00 H new ATOM 117 N TYR A 412 1.902 -0.725 -6.480 1.00 0.00 N ATOM 118 CA TYR A 412 0.549 -1.227 -6.272 1.00 0.00 C ATOM 119 C TYR A 412 -0.064 -0.633 -5.007 1.00 0.00 C ATOM 120 O TYR A 412 0.304 -1.002 -3.892 1.00 0.00 O ATOM 121 CB TYR A 412 0.557 -2.754 -6.179 1.00 0.00 C ATOM 122 CG TYR A 412 1.294 -3.425 -7.316 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.670 -3.653 -8.536 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.615 -3.831 -7.169 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.340 -4.267 -9.577 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.293 -4.444 -8.205 1.00 0.00 C ATOM 127 CZ TYR A 412 2.651 -4.661 -9.407 1.00 0.00 C ATOM 128 OH TYR A 412 3.322 -5.271 -10.441 1.00 0.00 O ATOM 0 H TYR A 412 2.599 -1.450 -6.653 1.00 0.00 H new ATOM 0 HA TYR A 412 -0.058 -0.925 -7.125 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.015 -3.050 -5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.472 -3.114 -6.161 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.356 -3.345 -8.673 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.120 -3.664 -6.229 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.840 -4.438 -10.519 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.320 -4.752 -8.075 1.00 0.00 H new ATOM 0 HH TYR A 412 4.284 -5.268 -10.253 1.00 0.00 H new ATOM 138 N VAL A 413 -1.003 0.290 -5.190 1.00 0.00 N ATOM 139 CA VAL A 413 -1.670 0.936 -4.065 1.00 0.00 C ATOM 140 C VAL A 413 -3.074 0.377 -3.864 1.00 0.00 C ATOM 141 O VAL A 413 -3.921 0.462 -4.754 1.00 0.00 O ATOM 142 CB VAL A 413 -1.759 2.460 -4.265 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.484 3.111 -3.097 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.371 3.057 -4.441 1.00 0.00 C ATOM 0 H VAL A 413 -1.319 0.607 -6.106 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.070 0.728 -3.179 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.331 2.656 -5.172 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.537 4.188 -3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.493 2.705 -3.023 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.942 2.907 -2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.454 4.135 -4.581 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.229 2.851 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.108 2.613 -5.314 1.00 0.00 H new ATOM 154 N CYS A 414 -3.315 -0.194 -2.689 1.00 0.00 N ATOM 155 CA CYS A 414 -4.617 -0.768 -2.370 1.00 0.00 C ATOM 156 C CYS A 414 -5.733 0.239 -2.631 1.00 0.00 C ATOM 157 O CYS A 414 -5.718 1.351 -2.104 1.00 0.00 O ATOM 158 CB CYS A 414 -4.654 -1.219 -0.908 1.00 0.00 C ATOM 159 SG CYS A 414 -5.735 -2.653 -0.600 1.00 0.00 S ATOM 0 H CYS A 414 -2.625 -0.272 -1.941 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.773 -1.633 -3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.641 -1.466 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.989 -0.386 -0.290 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.869 -2.245 -0.112 1.00 0.00 H new ATOM 164 N THR A 415 -6.702 -0.160 -3.450 1.00 0.00 N ATOM 165 CA THR A 415 -7.826 0.706 -3.782 1.00 0.00 C ATOM 166 C THR A 415 -9.024 0.422 -2.884 1.00 0.00 C ATOM 167 O THR A 415 -10.173 0.564 -3.302 1.00 0.00 O ATOM 168 CB THR A 415 -8.251 0.536 -5.253 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.720 -0.798 -5.477 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.089 0.834 -6.190 1.00 0.00 C ATOM 0 H THR A 415 -6.730 -1.077 -3.895 1.00 0.00 H new ATOM 0 HA THR A 415 -7.492 1.731 -3.624 1.00 0.00 H new ATOM 0 HB THR A 415 -9.055 1.243 -5.459 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.990 -0.897 -6.414 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.413 0.707 -7.223 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.753 1.860 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.268 0.149 -5.981 1.00 0.00 H new ATOM 178 N GLU A 416 -8.748 0.020 -1.647 1.00 0.00 N ATOM 179 CA GLU A 416 -9.805 -0.284 -0.689 1.00 0.00 C ATOM 180 C GLU A 416 -9.519 0.365 0.662 1.00 0.00 C ATOM 181 O GLU A 416 -10.410 0.934 1.292 1.00 0.00 O ATOM 182 CB GLU A 416 -9.951 -1.798 -0.520 1.00 0.00 C ATOM 183 CG GLU A 416 -11.148 -2.204 0.323 1.00 0.00 C ATOM 184 CD GLU A 416 -12.409 -2.378 -0.499 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.803 -1.418 -1.194 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.004 -3.475 -0.448 1.00 0.00 O ATOM 0 H GLU A 416 -7.802 -0.103 -1.285 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.739 0.123 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -10.038 -2.258 -1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -9.044 -2.193 -0.062 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.924 -3.137 0.839 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.320 -1.449 1.090 1.00 0.00 H new ATOM 193 N CYS A 417 -8.268 0.274 1.101 1.00 0.00 N ATOM 194 CA CYS A 417 -7.862 0.850 2.377 1.00 0.00 C ATOM 195 C CYS A 417 -6.828 1.953 2.172 1.00 0.00 C ATOM 196 O CYS A 417 -6.739 2.891 2.963 1.00 0.00 O ATOM 197 CB CYS A 417 -7.290 -0.236 3.292 1.00 0.00 C ATOM 198 SG CYS A 417 -5.798 -1.050 2.636 1.00 0.00 S ATOM 0 H CYS A 417 -7.518 -0.193 0.592 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.744 1.285 2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.054 0.206 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.057 -0.991 3.465 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.984 -1.354 1.386 1.00 0.00 H new ATOM 203 N GLY A 418 -6.048 1.834 1.102 1.00 0.00 N ATOM 204 CA GLY A 418 -5.031 2.828 0.811 1.00 0.00 C ATOM 205 C GLY A 418 -3.673 2.448 1.368 1.00 0.00 C ATOM 206 O GLY A 418 -3.301 2.876 2.461 1.00 0.00 O ATOM 0 H GLY A 418 -6.102 1.067 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.954 2.959 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.336 3.788 1.228 1.00 0.00 H new ATOM 210 N LYS A 419 -2.931 1.642 0.617 1.00 0.00 N ATOM 211 CA LYS A 419 -1.607 1.203 1.041 1.00 0.00 C ATOM 212 C LYS A 419 -0.756 0.803 -0.160 1.00 0.00 C ATOM 213 O LYS A 419 -1.152 -0.045 -0.958 1.00 0.00 O ATOM 214 CB LYS A 419 -1.724 0.026 2.012 1.00 0.00 C ATOM 215 CG LYS A 419 -2.046 0.442 3.437 1.00 0.00 C ATOM 216 CD LYS A 419 -1.745 -0.672 4.425 1.00 0.00 C ATOM 217 CE LYS A 419 -1.812 -0.177 5.861 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.125 -1.278 6.814 1.00 0.00 N ATOM 0 H LYS A 419 -3.225 1.279 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.120 2.036 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.500 -0.652 1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.787 -0.532 2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.466 1.327 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.098 0.718 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.457 -1.485 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.754 -1.079 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -0.860 0.279 6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -2.572 0.600 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -2.162 -0.899 7.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.045 -1.696 6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -1.387 -2.008 6.756 1.00 0.00 H new ATOM 232 N ALA A 420 0.416 1.419 -0.280 1.00 0.00 N ATOM 233 CA ALA A 420 1.324 1.124 -1.381 1.00 0.00 C ATOM 234 C ALA A 420 2.180 -0.101 -1.074 1.00 0.00 C ATOM 235 O ALA A 420 2.616 -0.297 0.061 1.00 0.00 O ATOM 236 CB ALA A 420 2.208 2.328 -1.673 1.00 0.00 C ATOM 0 H ALA A 420 0.758 2.125 0.372 1.00 0.00 H new ATOM 0 HA ALA A 420 0.725 0.904 -2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.881 2.094 -2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.585 3.180 -1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.792 2.574 -0.786 1.00 0.00 H new ATOM 242 N PHE A 421 2.416 -0.922 -2.092 1.00 0.00 N ATOM 243 CA PHE A 421 3.218 -2.129 -1.930 1.00 0.00 C ATOM 244 C PHE A 421 4.248 -2.251 -3.049 1.00 0.00 C ATOM 245 O PHE A 421 3.923 -2.657 -4.165 1.00 0.00 O ATOM 246 CB PHE A 421 2.318 -3.366 -1.912 1.00 0.00 C ATOM 247 CG PHE A 421 1.320 -3.365 -0.790 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.639 -3.920 0.439 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.063 -2.809 -0.964 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.721 -3.921 1.473 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.859 -2.807 0.066 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.528 -3.363 1.286 1.00 0.00 C ATOM 0 H PHE A 421 2.063 -0.774 -3.038 1.00 0.00 H new ATOM 0 HA PHE A 421 3.747 -2.060 -0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.786 -3.432 -2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 421 2.941 -4.257 -1.833 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.615 -4.356 0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.200 -2.372 -1.916 1.00 0.00 H new ATOM 0 HE1 PHE A 421 0.981 -4.358 2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.836 -2.372 -0.083 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.246 -3.361 2.093 1.00 0.00 H new ATOM 262 N ILE A 422 5.491 -1.897 -2.742 1.00 0.00 N ATOM 263 CA ILE A 422 6.569 -1.967 -3.721 1.00 0.00 C ATOM 264 C ILE A 422 6.714 -3.379 -4.279 1.00 0.00 C ATOM 265 O ILE A 422 7.025 -3.563 -5.456 1.00 0.00 O ATOM 266 CB ILE A 422 7.913 -1.528 -3.110 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.803 -0.111 -2.544 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.018 -1.604 -4.153 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.960 0.273 -1.648 1.00 0.00 C ATOM 0 H ILE A 422 5.777 -1.559 -1.823 1.00 0.00 H new ATOM 0 HA ILE A 422 6.306 -1.285 -4.529 1.00 0.00 H new ATOM 0 HB ILE A 422 8.163 -2.206 -2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.743 0.598 -3.370 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.874 -0.024 -1.981 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.962 -1.291 -3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.109 -2.629 -4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.776 -0.947 -4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.816 1.290 -1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.008 -0.413 -0.802 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.891 0.219 -2.213 1.00 0.00 H new ATOM 281 N ARG A 423 6.484 -4.372 -3.427 1.00 0.00 N ATOM 282 CA ARG A 423 6.588 -5.768 -3.835 1.00 0.00 C ATOM 283 C ARG A 423 5.323 -6.218 -4.559 1.00 0.00 C ATOM 284 O ARG A 423 4.253 -5.633 -4.387 1.00 0.00 O ATOM 285 CB ARG A 423 6.836 -6.661 -2.617 1.00 0.00 C ATOM 286 CG ARG A 423 8.050 -6.251 -1.799 1.00 0.00 C ATOM 287 CD ARG A 423 8.080 -6.959 -0.454 1.00 0.00 C ATOM 288 NE ARG A 423 9.159 -6.469 0.399 1.00 0.00 N ATOM 289 CZ ARG A 423 9.166 -5.262 0.954 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.157 -4.427 0.746 1.00 0.00 N ATOM 291 NH2 ARG A 423 10.184 -4.888 1.718 1.00 0.00 N ATOM 0 H ARG A 423 6.224 -4.236 -2.450 1.00 0.00 H new ATOM 0 HA ARG A 423 7.431 -5.858 -4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.954 -6.642 -1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.965 -7.690 -2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.959 -6.483 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.038 -5.172 -1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.125 -6.817 0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.201 -8.031 -0.611 1.00 0.00 H new ATOM 0 HE ARG A 423 9.950 -7.087 0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 423 7.373 -4.711 0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 423 8.165 -3.501 1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 423 10.962 -5.527 1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 423 10.189 -3.961 2.144 1.00 0.00 H new ATOM 305 N LYS A 424 5.452 -7.262 -5.371 1.00 0.00 N ATOM 306 CA LYS A 424 4.320 -7.793 -6.122 1.00 0.00 C ATOM 307 C LYS A 424 3.776 -9.058 -5.466 1.00 0.00 C ATOM 308 O LYS A 424 3.181 -9.906 -6.130 1.00 0.00 O ATOM 309 CB LYS A 424 4.734 -8.091 -7.565 1.00 0.00 C ATOM 310 CG LYS A 424 3.567 -8.129 -8.537 1.00 0.00 C ATOM 311 CD LYS A 424 3.894 -8.958 -9.768 1.00 0.00 C ATOM 312 CE LYS A 424 4.926 -8.267 -10.647 1.00 0.00 C ATOM 313 NZ LYS A 424 5.285 -9.093 -11.833 1.00 0.00 N ATOM 0 H LYS A 424 6.330 -7.758 -5.526 1.00 0.00 H new ATOM 0 HA LYS A 424 3.532 -7.040 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.445 -7.333 -7.894 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.252 -9.049 -7.595 1.00 0.00 H new ATOM 0 HG2 LYS A 424 2.691 -8.545 -8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.310 -7.114 -8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.270 -9.934 -9.461 1.00 0.00 H new ATOM 0 HD3 LYS A 424 2.984 -9.133 -10.342 1.00 0.00 H new ATOM 0 HE2 LYS A 424 4.535 -7.305 -10.979 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.823 -8.062 -10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 5.990 -8.588 -12.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.682 -10.001 -11.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.434 -9.268 -12.405 1.00 0.00 H new ATOM 327 N SER A 425 3.984 -9.177 -4.159 1.00 0.00 N ATOM 328 CA SER A 425 3.517 -10.340 -3.413 1.00 0.00 C ATOM 329 C SER A 425 2.656 -9.915 -2.228 1.00 0.00 C ATOM 330 O SER A 425 1.555 -10.431 -2.029 1.00 0.00 O ATOM 331 CB SER A 425 4.705 -11.169 -2.924 1.00 0.00 C ATOM 332 OG SER A 425 4.281 -12.430 -2.434 1.00 0.00 O ATOM 0 H SER A 425 4.473 -8.482 -3.594 1.00 0.00 H new ATOM 0 HA SER A 425 2.909 -10.950 -4.081 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.413 -11.312 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.231 -10.628 -2.137 1.00 0.00 H new ATOM 0 HG SER A 425 5.060 -12.941 -2.129 1.00 0.00 H new ATOM 338 N HIS A 426 3.165 -8.971 -1.443 1.00 0.00 N ATOM 339 CA HIS A 426 2.443 -8.475 -0.276 1.00 0.00 C ATOM 340 C HIS A 426 1.096 -7.884 -0.682 1.00 0.00 C ATOM 341 O HIS A 426 0.113 -7.993 0.050 1.00 0.00 O ATOM 342 CB HIS A 426 3.275 -7.423 0.456 1.00 0.00 C ATOM 343 CG HIS A 426 2.814 -7.163 1.857 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.467 -6.305 2.717 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.757 -7.652 2.546 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.833 -6.280 3.876 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.791 -7.088 3.798 1.00 0.00 N ATOM 0 H HIS A 426 4.074 -8.534 -1.593 1.00 0.00 H new ATOM 0 HA HIS A 426 2.264 -9.316 0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.316 -7.746 0.479 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.243 -6.490 -0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.023 -8.355 2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 426 3.118 -5.698 4.740 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.120 -7.264 4.546 1.00 0.00 H new ATOM 355 N PHE A 427 1.059 -7.256 -1.853 1.00 0.00 N ATOM 356 CA PHE A 427 -0.166 -6.646 -2.355 1.00 0.00 C ATOM 357 C PHE A 427 -1.244 -7.701 -2.587 1.00 0.00 C ATOM 358 O PHE A 427 -2.322 -7.642 -1.995 1.00 0.00 O ATOM 359 CB PHE A 427 0.112 -5.890 -3.656 1.00 0.00 C ATOM 360 CG PHE A 427 -1.130 -5.383 -4.332 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.829 -4.307 -3.810 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.598 -5.984 -5.490 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.972 -3.839 -4.430 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.740 -5.519 -6.114 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.429 -4.446 -5.583 1.00 0.00 C ATOM 0 H PHE A 427 1.864 -7.156 -2.472 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.526 -5.943 -1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.770 -5.047 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.647 -6.547 -4.342 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.477 -3.828 -2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -1.065 -6.824 -5.909 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.508 -2.999 -4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -3.094 -5.995 -7.017 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.323 -4.083 -6.068 1.00 0.00 H new ATOM 375 N ILE A 428 -0.944 -8.663 -3.453 1.00 0.00 N ATOM 376 CA ILE A 428 -1.887 -9.731 -3.762 1.00 0.00 C ATOM 377 C ILE A 428 -2.401 -10.397 -2.491 1.00 0.00 C ATOM 378 O ILE A 428 -3.605 -10.586 -2.318 1.00 0.00 O ATOM 379 CB ILE A 428 -1.247 -10.802 -4.666 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.735 -10.167 -5.961 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.249 -11.905 -4.971 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.004 -11.136 -6.858 1.00 0.00 C ATOM 0 H ILE A 428 -0.057 -8.725 -3.952 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.722 -9.271 -4.291 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.400 -11.243 -4.140 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.579 -9.748 -6.509 1.00 0.00 H new ATOM 0 HG13 ILE A 428 -0.073 -9.337 -5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.782 -12.654 -5.611 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.570 -12.372 -4.040 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -3.114 -11.480 -5.481 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.338 -10.617 -7.757 1.00 0.00 H new ATOM 0 HD12 ILE A 428 0.868 -11.536 -6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.661 -11.953 -7.137 1.00 0.00 H new ATOM 394 N THR A 429 -1.479 -10.750 -1.600 1.00 0.00 N ATOM 395 CA THR A 429 -1.838 -11.394 -0.343 1.00 0.00 C ATOM 396 C THR A 429 -2.640 -10.452 0.548 1.00 0.00 C ATOM 397 O THR A 429 -3.497 -10.889 1.318 1.00 0.00 O ATOM 398 CB THR A 429 -0.588 -11.867 0.423 1.00 0.00 C ATOM 399 OG1 THR A 429 0.232 -12.675 -0.428 1.00 0.00 O ATOM 400 CG2 THR A 429 -0.980 -12.660 1.661 1.00 0.00 C ATOM 0 H THR A 429 -0.478 -10.600 -1.726 1.00 0.00 H new ATOM 0 HA THR A 429 -2.450 -12.260 -0.595 1.00 0.00 H new ATOM 0 HB THR A 429 -0.027 -10.987 0.737 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.733 -12.099 -1.043 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.081 -12.983 2.186 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.579 -12.032 2.321 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.561 -13.533 1.365 1.00 0.00 H new ATOM 408 N HIS A 430 -2.358 -9.158 0.439 1.00 0.00 N ATOM 409 CA HIS A 430 -3.055 -8.154 1.234 1.00 0.00 C ATOM 410 C HIS A 430 -4.465 -7.920 0.700 1.00 0.00 C ATOM 411 O HIS A 430 -5.322 -7.380 1.399 1.00 0.00 O ATOM 412 CB HIS A 430 -2.273 -6.840 1.235 1.00 0.00 C ATOM 413 CG HIS A 430 -2.990 -5.716 1.918 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.093 -5.611 3.289 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.641 -4.643 1.410 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.777 -4.524 3.595 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.121 -3.918 2.472 1.00 0.00 N ATOM 0 H HIS A 430 -1.652 -8.780 -0.192 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.130 -8.524 2.256 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.313 -6.999 1.726 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.061 -6.552 0.205 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.760 -4.402 0.364 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.015 -4.187 4.593 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.656 -3.052 2.405 1.00 0.00 H new ATOM 425 N GLU A 431 -4.697 -8.329 -0.544 1.00 0.00 N ATOM 426 CA GLU A 431 -6.002 -8.161 -1.171 1.00 0.00 C ATOM 427 C GLU A 431 -6.974 -9.241 -0.703 1.00 0.00 C ATOM 428 O GLU A 431 -8.190 -9.061 -0.754 1.00 0.00 O ATOM 429 CB GLU A 431 -5.870 -8.205 -2.695 1.00 0.00 C ATOM 430 CG GLU A 431 -6.911 -7.370 -3.421 1.00 0.00 C ATOM 431 CD GLU A 431 -6.673 -7.314 -4.918 1.00 0.00 C ATOM 432 OE1 GLU A 431 -6.735 -8.378 -5.568 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.426 -6.206 -5.438 1.00 0.00 O ATOM 0 H GLU A 431 -3.999 -8.778 -1.136 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.396 -7.189 -0.875 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -4.876 -7.855 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -5.950 -9.240 -3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.901 -7.784 -3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.905 -6.357 -3.018 1.00 0.00 H new ATOM 440 N ARG A 432 -6.427 -10.363 -0.248 1.00 0.00 N ATOM 441 CA ARG A 432 -7.244 -11.473 0.228 1.00 0.00 C ATOM 442 C ARG A 432 -8.136 -11.034 1.386 1.00 0.00 C ATOM 443 O ARG A 432 -9.328 -11.339 1.413 1.00 0.00 O ATOM 444 CB ARG A 432 -6.354 -12.637 0.669 1.00 0.00 C ATOM 445 CG ARG A 432 -5.581 -13.279 -0.472 1.00 0.00 C ATOM 446 CD ARG A 432 -4.910 -14.571 -0.033 1.00 0.00 C ATOM 447 NE ARG A 432 -5.795 -15.723 -0.177 1.00 0.00 N ATOM 448 CZ ARG A 432 -6.159 -16.228 -1.351 1.00 0.00 C ATOM 449 NH1 ARG A 432 -5.717 -15.685 -2.476 1.00 0.00 N ATOM 450 NH2 ARG A 432 -6.968 -17.279 -1.400 1.00 0.00 N ATOM 0 H ARG A 432 -5.422 -10.528 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 432 -7.880 -11.802 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.648 -12.280 1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -6.973 -13.395 1.149 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.258 -13.483 -1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.827 -12.583 -0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.008 -14.730 -0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.597 -14.482 1.007 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.154 -16.164 0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -5.095 -14.877 -2.442 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -5.998 -16.075 -3.375 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -7.311 -17.700 -0.536 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -7.247 -17.666 -2.301 1.00 0.00 H new ATOM 464 N ILE A 433 -7.549 -10.318 2.339 1.00 0.00 N ATOM 465 CA ILE A 433 -8.291 -9.838 3.498 1.00 0.00 C ATOM 466 C ILE A 433 -9.530 -9.058 3.073 1.00 0.00 C ATOM 467 O ILE A 433 -10.524 -9.006 3.799 1.00 0.00 O ATOM 468 CB ILE A 433 -7.416 -8.941 4.394 1.00 0.00 C ATOM 469 CG1 ILE A 433 -8.125 -8.661 5.721 1.00 0.00 C ATOM 470 CG2 ILE A 433 -7.086 -7.639 3.679 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.321 -7.795 6.665 1.00 0.00 C ATOM 0 H ILE A 433 -6.563 -10.058 2.331 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.595 -10.718 4.065 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.483 -9.464 4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -9.079 -8.174 5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.348 -9.609 6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.467 -7.016 4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.545 -7.857 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -8.009 -7.110 3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.885 -7.638 7.584 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.378 -8.289 6.898 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -7.120 -6.833 6.194 1.00 0.00 H new ATOM 483 N HIS A 434 -9.466 -8.453 1.891 1.00 0.00 N ATOM 484 CA HIS A 434 -10.584 -7.677 1.367 1.00 0.00 C ATOM 485 C HIS A 434 -11.567 -8.576 0.623 1.00 0.00 C ATOM 486 O HIS A 434 -12.783 -8.420 0.745 1.00 0.00 O ATOM 487 CB HIS A 434 -10.076 -6.576 0.436 1.00 0.00 C ATOM 488 CG HIS A 434 -9.177 -5.587 1.113 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.366 -5.164 2.411 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.078 -4.938 0.663 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.422 -4.297 2.731 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.627 -4.142 1.687 1.00 0.00 N ATOM 0 H HIS A 434 -8.651 -8.485 1.278 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.103 -7.219 2.209 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.539 -7.033 -0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.930 -6.048 0.012 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.638 -5.029 -0.319 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.318 -3.799 3.684 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.811 -3.531 1.648 1.00 0.00 H new