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 -162:sc= 0.111 USER MOD Set 1.2: A 417 CYS SG : rot 180:sc= 0.51 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.552 K(o=1.3,f=-3.8!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= 0.101 K(o=1.3,f=0.43) USER MOD Set 2.1: A 412 TYR OH : rot 165:sc= 0.216 USER MOD Set 2.2: A 424 LYS NZ :NH3+ 139:sc= 0.246 (180deg=0) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.0998 X(o=-0.1,f=-0.0064) USER MOD Single : A 429 THR OG1 : rot 82:sc= 0.00938 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.594 5.801 -7.412 1.00 0.00 N ATOM 82 CA LYS A 410 3.768 4.792 -6.374 1.00 0.00 C ATOM 83 C LYS A 410 3.446 3.400 -6.908 1.00 0.00 C ATOM 84 O LYS A 410 2.770 3.241 -7.925 1.00 0.00 O ATOM 85 CB LYS A 410 2.875 5.108 -5.172 1.00 0.00 C ATOM 86 CG LYS A 410 3.534 6.013 -4.145 1.00 0.00 C ATOM 87 CD LYS A 410 2.508 6.847 -3.397 1.00 0.00 C ATOM 88 CE LYS A 410 1.741 6.011 -2.385 1.00 0.00 C ATOM 89 NZ LYS A 410 2.500 5.842 -1.115 1.00 0.00 N ATOM 0 HA LYS A 410 4.811 4.808 -6.058 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.959 5.581 -5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.586 4.174 -4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.100 5.409 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.246 6.671 -4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 410 3.009 7.669 -2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.810 7.291 -4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 410 0.782 6.485 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 410 1.525 5.032 -2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 1.943 5.266 -0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 3.404 5.367 -1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 2.684 6.775 -0.694 1.00 0.00 H new ATOM 103 N PRO A 411 3.937 2.368 -6.207 1.00 0.00 N ATOM 104 CA PRO A 411 3.712 0.971 -6.592 1.00 0.00 C ATOM 105 C PRO A 411 2.263 0.542 -6.394 1.00 0.00 C ATOM 106 O PRO A 411 1.379 1.377 -6.200 1.00 0.00 O ATOM 107 CB PRO A 411 4.634 0.191 -5.651 1.00 0.00 C ATOM 108 CG PRO A 411 4.798 1.075 -4.463 1.00 0.00 C ATOM 109 CD PRO A 411 4.750 2.484 -4.985 1.00 0.00 C ATOM 0 HA PRO A 411 3.917 0.801 -7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.197 -0.768 -5.373 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.594 -0.021 -6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.005 0.901 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.744 0.878 -3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.297 3.164 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.748 2.867 -5.201 1.00 0.00 H new ATOM 117 N TYR A 412 2.025 -0.764 -6.445 1.00 0.00 N ATOM 118 CA TYR A 412 0.682 -1.304 -6.273 1.00 0.00 C ATOM 119 C TYR A 412 0.022 -0.735 -5.021 1.00 0.00 C ATOM 120 O TYR A 412 0.351 -1.123 -3.900 1.00 0.00 O ATOM 121 CB TYR A 412 0.730 -2.831 -6.188 1.00 0.00 C ATOM 122 CG TYR A 412 1.513 -3.475 -7.309 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.924 -3.716 -8.545 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.841 -3.844 -7.134 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.634 -4.305 -9.572 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.560 -4.432 -8.157 1.00 0.00 C ATOM 127 CZ TYR A 412 2.952 -4.661 -9.374 1.00 0.00 C ATOM 128 OH TYR A 412 3.665 -5.248 -10.394 1.00 0.00 O ATOM 0 H TYR A 412 2.745 -1.468 -6.604 1.00 0.00 H new ATOM 0 HA TYR A 412 0.088 -1.013 -7.139 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.172 -3.120 -5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.288 -3.219 -6.198 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.107 -3.438 -8.705 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.320 -3.668 -6.182 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.160 -4.486 -10.525 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.592 -4.711 -8.005 1.00 0.00 H new ATOM 0 HH TYR A 412 4.622 -5.218 -10.184 1.00 0.00 H new ATOM 138 N VAL A 413 -0.913 0.189 -5.221 1.00 0.00 N ATOM 139 CA VAL A 413 -1.622 0.812 -4.110 1.00 0.00 C ATOM 140 C VAL A 413 -3.027 0.239 -3.964 1.00 0.00 C ATOM 141 O VAL A 413 -3.767 0.125 -4.941 1.00 0.00 O ATOM 142 CB VAL A 413 -1.718 2.339 -4.291 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.469 2.969 -3.127 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.331 2.947 -4.433 1.00 0.00 C ATOM 0 H VAL A 413 -1.197 0.522 -6.142 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.049 0.596 -3.208 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.275 2.545 -5.205 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.527 4.048 -3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.476 2.555 -3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.943 2.756 -2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.418 4.026 -4.560 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.253 2.733 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.167 2.518 -5.303 1.00 0.00 H new ATOM 154 N CYS A 414 -3.389 -0.120 -2.737 1.00 0.00 N ATOM 155 CA CYS A 414 -4.706 -0.682 -2.461 1.00 0.00 C ATOM 156 C CYS A 414 -5.793 0.377 -2.621 1.00 0.00 C ATOM 157 O CYS A 414 -5.712 1.460 -2.041 1.00 0.00 O ATOM 158 CB CYS A 414 -4.749 -1.263 -1.047 1.00 0.00 C ATOM 159 SG CYS A 414 -6.103 -2.451 -0.772 1.00 0.00 S ATOM 0 H CYS A 414 -2.788 -0.032 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.892 -1.480 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.799 -1.756 -0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.846 -0.446 -0.333 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.302 -2.594 0.505 1.00 0.00 H new ATOM 164 N THR A 415 -6.812 0.056 -3.412 1.00 0.00 N ATOM 165 CA THR A 415 -7.915 0.978 -3.650 1.00 0.00 C ATOM 166 C THR A 415 -9.087 0.686 -2.719 1.00 0.00 C ATOM 167 O THR A 415 -10.233 1.005 -3.032 1.00 0.00 O ATOM 168 CB THR A 415 -8.404 0.906 -5.109 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.689 -0.452 -5.463 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.359 1.474 -6.058 1.00 0.00 C ATOM 0 H THR A 415 -6.896 -0.836 -3.899 1.00 0.00 H new ATOM 0 HA THR A 415 -7.536 1.980 -3.451 1.00 0.00 H new ATOM 0 HB THR A 415 -9.313 1.502 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.001 -0.490 -6.391 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.726 1.413 -7.082 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.165 2.516 -5.804 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.436 0.901 -5.968 1.00 0.00 H new ATOM 178 N GLU A 416 -8.790 0.079 -1.574 1.00 0.00 N ATOM 179 CA GLU A 416 -9.820 -0.255 -0.598 1.00 0.00 C ATOM 180 C GLU A 416 -9.541 0.422 0.741 1.00 0.00 C ATOM 181 O GLU A 416 -10.436 1.006 1.352 1.00 0.00 O ATOM 182 CB GLU A 416 -9.901 -1.771 -0.408 1.00 0.00 C ATOM 183 CG GLU A 416 -11.200 -2.236 0.229 1.00 0.00 C ATOM 184 CD GLU A 416 -12.388 -2.100 -0.703 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.200 -2.238 -1.930 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.507 -1.855 -0.205 1.00 0.00 O ATOM 0 H GLU A 416 -7.845 -0.191 -1.300 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.775 0.108 -0.977 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.787 -2.257 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -9.065 -2.096 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.099 -3.278 0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.384 -1.657 1.134 1.00 0.00 H new ATOM 193 N CYS A 417 -8.294 0.338 1.191 1.00 0.00 N ATOM 194 CA CYS A 417 -7.895 0.941 2.457 1.00 0.00 C ATOM 195 C CYS A 417 -6.869 2.048 2.234 1.00 0.00 C ATOM 196 O CYS A 417 -6.792 3.003 3.005 1.00 0.00 O ATOM 197 CB CYS A 417 -7.318 -0.123 3.393 1.00 0.00 C ATOM 198 SG CYS A 417 -5.806 -0.924 2.766 1.00 0.00 S ATOM 0 H CYS A 417 -7.542 -0.142 0.697 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.781 1.379 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.100 0.336 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.075 -0.887 3.568 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.394 -1.806 3.627 1.00 0.00 H new ATOM 203 N GLY A 418 -6.081 1.912 1.171 1.00 0.00 N ATOM 204 CA GLY A 418 -5.071 2.907 0.864 1.00 0.00 C ATOM 205 C GLY A 418 -3.705 2.533 1.406 1.00 0.00 C ATOM 206 O GLY A 418 -3.297 3.011 2.465 1.00 0.00 O ATOM 0 H GLY A 418 -6.125 1.130 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.007 3.034 -0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.373 3.868 1.281 1.00 0.00 H new ATOM 210 N LYS A 419 -2.997 1.674 0.681 1.00 0.00 N ATOM 211 CA LYS A 419 -1.670 1.234 1.094 1.00 0.00 C ATOM 212 C LYS A 419 -0.834 0.818 -0.112 1.00 0.00 C ATOM 213 O LYS A 419 -1.268 0.006 -0.929 1.00 0.00 O ATOM 214 CB LYS A 419 -1.780 0.068 2.079 1.00 0.00 C ATOM 215 CG LYS A 419 -2.187 0.491 3.480 1.00 0.00 C ATOM 216 CD LYS A 419 -2.155 -0.680 4.448 1.00 0.00 C ATOM 217 CE LYS A 419 -0.733 -1.016 4.868 1.00 0.00 C ATOM 218 NZ LYS A 419 -0.614 -2.421 5.347 1.00 0.00 N ATOM 0 H LYS A 419 -3.321 1.268 -0.197 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.174 2.071 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.507 -0.650 1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.820 -0.447 2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.517 1.275 3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.190 0.917 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.749 -0.441 5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -2.614 -1.552 3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -0.059 -0.861 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -0.417 -0.335 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 0.370 -2.611 5.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -1.238 -2.562 6.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -0.891 -3.072 4.585 1.00 0.00 H new ATOM 232 N ALA A 420 0.366 1.378 -0.216 1.00 0.00 N ATOM 233 CA ALA A 420 1.264 1.061 -1.320 1.00 0.00 C ATOM 234 C ALA A 420 2.120 -0.158 -0.999 1.00 0.00 C ATOM 235 O ALA A 420 2.466 -0.400 0.158 1.00 0.00 O ATOM 236 CB ALA A 420 2.146 2.258 -1.643 1.00 0.00 C ATOM 0 H ALA A 420 0.739 2.054 0.451 1.00 0.00 H new ATOM 0 HA ALA A 420 0.656 0.825 -2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.811 2.007 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.521 3.105 -1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.739 2.520 -0.767 1.00 0.00 H new ATOM 242 N PHE A 421 2.459 -0.925 -2.030 1.00 0.00 N ATOM 243 CA PHE A 421 3.275 -2.122 -1.857 1.00 0.00 C ATOM 244 C PHE A 421 4.333 -2.222 -2.952 1.00 0.00 C ATOM 245 O PHE A 421 4.043 -2.641 -4.073 1.00 0.00 O ATOM 246 CB PHE A 421 2.393 -3.372 -1.869 1.00 0.00 C ATOM 247 CG PHE A 421 1.404 -3.419 -0.740 1.00 0.00 C ATOM 248 CD1 PHE A 421 0.193 -2.752 -0.834 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.685 -4.129 0.416 1.00 0.00 C ATOM 250 CE1 PHE A 421 -0.720 -2.793 0.204 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.777 -4.174 1.457 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.427 -3.504 1.351 1.00 0.00 C ATOM 0 H PHE A 421 2.182 -0.739 -2.994 1.00 0.00 H new ATOM 0 HA PHE A 421 3.780 -2.051 -0.894 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.854 -3.418 -2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.029 -4.256 -1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.041 -2.194 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 421 2.625 -4.654 0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -1.661 -2.270 0.118 1.00 0.00 H new ATOM 0 HE2 PHE A 421 1.008 -4.732 2.352 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.138 -3.536 2.164 1.00 0.00 H new ATOM 262 N ILE A 422 5.559 -1.834 -2.619 1.00 0.00 N ATOM 263 CA ILE A 422 6.660 -1.880 -3.572 1.00 0.00 C ATOM 264 C ILE A 422 6.857 -3.291 -4.117 1.00 0.00 C ATOM 265 O ILE A 422 7.218 -3.474 -5.279 1.00 0.00 O ATOM 266 CB ILE A 422 7.978 -1.399 -2.935 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.819 0.024 -2.398 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.111 -1.466 -3.948 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.982 0.480 -1.544 1.00 0.00 C ATOM 0 H ILE A 422 5.815 -1.484 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 422 6.396 -1.210 -4.390 1.00 0.00 H new ATOM 0 HB ILE A 422 8.224 -2.057 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.704 0.710 -3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.903 0.082 -1.811 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.035 -1.123 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.235 -2.494 -4.287 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.875 -0.829 -4.800 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.802 1.498 -1.197 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.085 -0.183 -0.685 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.898 0.454 -2.134 1.00 0.00 H new ATOM 281 N ARG A 423 6.616 -4.286 -3.269 1.00 0.00 N ATOM 282 CA ARG A 423 6.766 -5.681 -3.664 1.00 0.00 C ATOM 283 C ARG A 423 5.522 -6.175 -4.396 1.00 0.00 C ATOM 284 O ARG A 423 4.427 -5.641 -4.215 1.00 0.00 O ATOM 285 CB ARG A 423 7.030 -6.555 -2.438 1.00 0.00 C ATOM 286 CG ARG A 423 8.326 -6.220 -1.718 1.00 0.00 C ATOM 287 CD ARG A 423 8.616 -7.210 -0.601 1.00 0.00 C ATOM 288 NE ARG A 423 8.036 -6.785 0.670 1.00 0.00 N ATOM 289 CZ ARG A 423 8.514 -5.781 1.397 1.00 0.00 C ATOM 290 NH1 ARG A 423 9.574 -5.103 0.980 1.00 0.00 N ATOM 291 NH2 ARG A 423 7.932 -5.454 2.544 1.00 0.00 N ATOM 0 H ARG A 423 6.316 -4.151 -2.304 1.00 0.00 H new ATOM 0 HA ARG A 423 7.617 -5.751 -4.341 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.199 -6.448 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 423 7.055 -7.600 -2.746 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.151 -6.223 -2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.264 -5.213 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.219 -8.188 -0.872 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.694 -7.323 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 423 7.219 -7.286 1.019 1.00 0.00 H new ATOM 0 HH11 ARG A 423 10.024 -5.352 0.099 1.00 0.00 H new ATOM 0 HH12 ARG A 423 9.939 -4.333 1.540 1.00 0.00 H new ATOM 0 HH21 ARG A 423 7.117 -5.974 2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 423 8.300 -4.683 3.101 1.00 0.00 H new ATOM 305 N LYS A 424 5.697 -7.199 -5.225 1.00 0.00 N ATOM 306 CA LYS A 424 4.589 -7.767 -5.985 1.00 0.00 C ATOM 307 C LYS A 424 4.130 -9.086 -5.373 1.00 0.00 C ATOM 308 O LYS A 424 3.752 -10.014 -6.087 1.00 0.00 O ATOM 309 CB LYS A 424 5.003 -7.985 -7.442 1.00 0.00 C ATOM 310 CG LYS A 424 3.828 -8.066 -8.402 1.00 0.00 C ATOM 311 CD LYS A 424 4.279 -8.434 -9.805 1.00 0.00 C ATOM 312 CE LYS A 424 3.129 -8.986 -10.634 1.00 0.00 C ATOM 313 NZ LYS A 424 2.102 -7.946 -10.919 1.00 0.00 N ATOM 0 H LYS A 424 6.596 -7.653 -5.388 1.00 0.00 H new ATOM 0 HA LYS A 424 3.758 -7.062 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.658 -7.170 -7.751 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.583 -8.905 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.114 -8.807 -8.042 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.309 -7.108 -8.425 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.694 -7.555 -10.297 1.00 0.00 H new ATOM 0 HD3 LYS A 424 5.077 -9.175 -9.749 1.00 0.00 H new ATOM 0 HE2 LYS A 424 3.516 -9.382 -11.573 1.00 0.00 H new ATOM 0 HE3 LYS A 424 2.666 -9.818 -10.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 1.776 -8.040 -11.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 1.295 -8.069 -10.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 2.516 -7.002 -10.780 1.00 0.00 H new ATOM 327 N SER A 425 4.163 -9.161 -4.046 1.00 0.00 N ATOM 328 CA SER A 425 3.752 -10.368 -3.338 1.00 0.00 C ATOM 329 C SER A 425 2.809 -10.028 -2.189 1.00 0.00 C ATOM 330 O SER A 425 1.775 -10.673 -2.007 1.00 0.00 O ATOM 331 CB SER A 425 4.977 -11.114 -2.805 1.00 0.00 C ATOM 332 OG SER A 425 4.602 -12.334 -2.189 1.00 0.00 O ATOM 0 H SER A 425 4.470 -8.400 -3.440 1.00 0.00 H new ATOM 0 HA SER A 425 3.223 -11.011 -4.041 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.670 -11.313 -3.623 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.505 -10.487 -2.086 1.00 0.00 H new ATOM 0 HG SER A 425 5.402 -12.793 -1.858 1.00 0.00 H new ATOM 338 N HIS A 426 3.172 -9.011 -1.414 1.00 0.00 N ATOM 339 CA HIS A 426 2.359 -8.584 -0.281 1.00 0.00 C ATOM 340 C HIS A 426 1.044 -7.974 -0.756 1.00 0.00 C ATOM 341 O HIS A 426 0.035 -8.019 -0.051 1.00 0.00 O ATOM 342 CB HIS A 426 3.125 -7.573 0.572 1.00 0.00 C ATOM 343 CG HIS A 426 2.550 -7.388 1.943 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.012 -6.439 2.831 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.543 -8.035 2.575 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.315 -6.512 3.951 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.417 -7.473 3.822 1.00 0.00 N ATOM 0 H HIS A 426 4.024 -8.467 -1.550 1.00 0.00 H new ATOM 0 HA HIS A 426 2.134 -9.462 0.325 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.162 -7.898 0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.136 -6.611 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.949 -8.843 2.174 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.455 -5.892 4.824 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.741 -7.752 4.533 1.00 0.00 H new ATOM 355 N PHE A 427 1.062 -7.402 -1.955 1.00 0.00 N ATOM 356 CA PHE A 427 -0.129 -6.780 -2.524 1.00 0.00 C ATOM 357 C PHE A 427 -1.158 -7.836 -2.917 1.00 0.00 C ATOM 358 O PHE A 427 -2.328 -7.747 -2.543 1.00 0.00 O ATOM 359 CB PHE A 427 0.244 -5.936 -3.744 1.00 0.00 C ATOM 360 CG PHE A 427 -0.943 -5.349 -4.453 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.693 -4.345 -3.861 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.309 -5.801 -5.710 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.786 -3.804 -4.511 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.401 -5.263 -6.365 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.140 -4.263 -5.764 1.00 0.00 C ATOM 0 H PHE A 427 1.888 -7.356 -2.552 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.569 -6.133 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.905 -5.128 -3.429 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.807 -6.553 -4.444 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.420 -3.982 -2.881 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.734 -6.583 -6.184 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.363 -3.023 -4.039 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.676 -5.624 -7.345 1.00 0.00 H new ATOM 0 HZ PHE A 427 -3.994 -3.841 -6.273 1.00 0.00 H new ATOM 375 N ILE A 428 -0.714 -8.833 -3.674 1.00 0.00 N ATOM 376 CA ILE A 428 -1.596 -9.906 -4.118 1.00 0.00 C ATOM 377 C ILE A 428 -2.244 -10.611 -2.931 1.00 0.00 C ATOM 378 O ILE A 428 -3.380 -11.079 -3.017 1.00 0.00 O ATOM 379 CB ILE A 428 -0.838 -10.943 -4.966 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.186 -10.268 -6.175 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.780 -12.051 -5.416 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.626 -11.215 -7.031 1.00 0.00 C ATOM 0 H ILE A 428 0.251 -8.921 -3.993 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.371 -9.445 -4.731 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.053 -11.386 -4.354 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -0.963 -9.812 -6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.460 -9.462 -5.826 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.229 -12.776 -6.015 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.202 -12.547 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.585 -11.624 -6.014 1.00 0.00 H new ATOM 0 HD11 ILE A 428 1.058 -10.668 -7.869 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.425 -11.653 -6.432 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.019 -12.008 -7.409 1.00 0.00 H new ATOM 394 N THR A 429 -1.514 -10.683 -1.822 1.00 0.00 N ATOM 395 CA THR A 429 -2.017 -11.330 -0.617 1.00 0.00 C ATOM 396 C THR A 429 -2.809 -10.352 0.243 1.00 0.00 C ATOM 397 O THR A 429 -3.675 -10.754 1.021 1.00 0.00 O ATOM 398 CB THR A 429 -0.870 -11.923 0.223 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.149 -12.892 -0.547 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.406 -12.571 1.490 1.00 0.00 C ATOM 0 H THR A 429 -0.572 -10.301 -1.734 1.00 0.00 H new ATOM 0 HA THR A 429 -2.674 -12.137 -0.942 1.00 0.00 H new ATOM 0 HB THR A 429 -0.199 -11.112 0.505 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.500 -12.436 -1.122 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.578 -12.983 2.067 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.928 -11.824 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.097 -13.372 1.225 1.00 0.00 H new ATOM 408 N HIS A 430 -2.507 -9.066 0.098 1.00 0.00 N ATOM 409 CA HIS A 430 -3.193 -8.029 0.862 1.00 0.00 C ATOM 410 C HIS A 430 -4.631 -7.861 0.381 1.00 0.00 C ATOM 411 O HIS A 430 -5.462 -7.276 1.074 1.00 0.00 O ATOM 412 CB HIS A 430 -2.445 -6.701 0.744 1.00 0.00 C ATOM 413 CG HIS A 430 -3.148 -5.557 1.408 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.156 -5.369 2.774 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.869 -4.537 0.885 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.852 -4.284 3.063 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.295 -3.760 1.935 1.00 0.00 N ATOM 0 H HIS A 430 -1.793 -8.717 -0.541 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.212 -8.335 1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.453 -6.812 1.183 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.302 -6.466 -0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.071 -4.366 -0.162 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.029 -3.892 4.054 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.862 -2.915 1.856 1.00 0.00 H new ATOM 425 N GLU A 431 -4.916 -8.379 -0.810 1.00 0.00 N ATOM 426 CA GLU A 431 -6.254 -8.284 -1.383 1.00 0.00 C ATOM 427 C GLU A 431 -7.175 -9.348 -0.793 1.00 0.00 C ATOM 428 O GLU A 431 -8.397 -9.200 -0.802 1.00 0.00 O ATOM 429 CB GLU A 431 -6.193 -8.434 -2.904 1.00 0.00 C ATOM 430 CG GLU A 431 -5.935 -7.127 -3.635 1.00 0.00 C ATOM 431 CD GLU A 431 -5.395 -7.338 -5.036 1.00 0.00 C ATOM 432 OE1 GLU A 431 -4.737 -8.374 -5.268 1.00 0.00 O ATOM 433 OE2 GLU A 431 -5.631 -6.468 -5.901 1.00 0.00 O ATOM 0 H GLU A 431 -4.239 -8.868 -1.396 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.658 -7.302 -1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.407 -9.145 -3.159 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.133 -8.858 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -6.862 -6.556 -3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.226 -6.529 -3.063 1.00 0.00 H new ATOM 440 N ARG A 432 -6.579 -10.420 -0.281 1.00 0.00 N ATOM 441 CA ARG A 432 -7.345 -11.510 0.311 1.00 0.00 C ATOM 442 C ARG A 432 -8.132 -11.024 1.525 1.00 0.00 C ATOM 443 O ARG A 432 -9.310 -11.347 1.683 1.00 0.00 O ATOM 444 CB ARG A 432 -6.414 -12.654 0.718 1.00 0.00 C ATOM 445 CG ARG A 432 -5.546 -13.166 -0.419 1.00 0.00 C ATOM 446 CD ARG A 432 -6.332 -14.068 -1.357 1.00 0.00 C ATOM 447 NE ARG A 432 -6.768 -15.297 -0.699 1.00 0.00 N ATOM 448 CZ ARG A 432 -5.966 -16.330 -0.467 1.00 0.00 C ATOM 449 NH1 ARG A 432 -4.694 -16.284 -0.838 1.00 0.00 N ATOM 450 NH2 ARG A 432 -6.437 -17.414 0.138 1.00 0.00 N ATOM 0 H ARG A 432 -5.568 -10.557 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.050 -11.873 -0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.771 -12.316 1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.013 -13.478 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -5.142 -12.322 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.697 -13.715 -0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -7.202 -13.530 -1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -5.715 -14.318 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 432 -7.741 -15.366 -0.402 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -4.328 -15.453 -1.303 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -4.081 -17.079 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -7.415 -17.454 0.425 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -5.821 -18.207 0.316 1.00 0.00 H new ATOM 464 N ILE A 433 -7.473 -10.248 2.379 1.00 0.00 N ATOM 465 CA ILE A 433 -8.112 -9.718 3.577 1.00 0.00 C ATOM 466 C ILE A 433 -9.346 -8.896 3.224 1.00 0.00 C ATOM 467 O ILE A 433 -10.243 -8.717 4.049 1.00 0.00 O ATOM 468 CB ILE A 433 -7.141 -8.842 4.391 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.748 -8.501 5.754 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.802 -7.573 3.624 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.846 -7.651 6.621 1.00 0.00 C ATOM 0 H ILE A 433 -6.498 -9.973 2.264 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.410 -10.575 4.181 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.220 -9.402 4.554 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.691 -7.977 5.602 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -7.979 -9.426 6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.115 -6.965 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.333 -7.835 2.676 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.715 -7.008 3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.340 -7.448 7.571 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -5.912 -8.182 6.804 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.635 -6.710 6.114 1.00 0.00 H new ATOM 483 N HIS A 434 -9.387 -8.398 1.992 1.00 0.00 N ATOM 484 CA HIS A 434 -10.514 -7.597 1.529 1.00 0.00 C ATOM 485 C HIS A 434 -11.561 -8.473 0.849 1.00 0.00 C ATOM 486 O HIS A 434 -12.754 -8.374 1.141 1.00 0.00 O ATOM 487 CB HIS A 434 -10.033 -6.514 0.562 1.00 0.00 C ATOM 488 CG HIS A 434 -9.233 -5.434 1.223 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.597 -4.852 2.419 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.080 -4.831 0.848 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.703 -3.937 2.750 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.772 -3.905 1.814 1.00 0.00 N ATOM 0 H HIS A 434 -8.653 -8.535 1.297 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.972 -7.123 2.397 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.428 -6.977 -0.218 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.897 -6.066 0.072 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.426 -5.090 2.963 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.509 -5.040 -0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.729 -3.320 3.636 1.00 0.00 H new