USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 458 CYS SG : rot 110:sc= 0.778 USER MOD Set 1.2: A 461 CYS SG : rot -56:sc= 0.888 USER MOD Set 1.3: A 474 HIS : no HE2:sc= 0.522 K(o=2.7,f=-1.7) USER MOD Set 1.4: A 478 HIS : no HD1:sc= 0.53 K(o=2.7,f=-1.9!) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 459 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 463 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 464 SER OG : rot 180:sc= 0 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 470 CYS SG : rot 180:sc= 0 USER MOD Single : A 473 LYS NZ :NH3+ -137:sc= -0.104 (180deg=-1.25) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.459 4.096 5.554 1.00 0.00 N ATOM 144 CA TYR A 456 11.207 3.631 4.969 1.00 0.00 C ATOM 145 C TYR A 456 10.305 3.012 6.033 1.00 0.00 C ATOM 146 O TYR A 456 10.671 2.031 6.678 1.00 0.00 O ATOM 147 CB TYR A 456 11.484 2.611 3.863 1.00 0.00 C ATOM 148 CG TYR A 456 12.571 3.040 2.903 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.561 4.307 2.333 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.607 2.177 2.566 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.552 4.702 1.455 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.602 2.565 1.690 1.00 0.00 C ATOM 153 CZ TYR A 456 14.570 3.828 1.137 1.00 0.00 C ATOM 154 OH TYR A 456 15.559 4.217 0.263 1.00 0.00 O ATOM 0 HA TYR A 456 10.694 4.492 4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.766 1.662 4.318 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.565 2.435 3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.766 4.994 2.580 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.635 1.187 2.996 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.529 5.690 1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.401 1.883 1.439 1.00 0.00 H new ATOM 0 HH TYR A 456 16.200 3.485 0.147 1.00 0.00 H new ATOM 164 N ASN A 457 9.123 3.594 6.208 1.00 0.00 N ATOM 165 CA ASN A 457 8.167 3.100 7.192 1.00 0.00 C ATOM 166 C ASN A 457 6.809 3.773 7.016 1.00 0.00 C ATOM 167 O ASN A 457 6.681 4.988 7.166 1.00 0.00 O ATOM 168 CB ASN A 457 8.690 3.346 8.609 1.00 0.00 C ATOM 169 CG ASN A 457 7.852 2.649 9.664 1.00 0.00 C ATOM 170 OD1 ASN A 457 7.776 1.421 9.701 1.00 0.00 O ATOM 171 ND2 ASN A 457 7.217 3.432 10.528 1.00 0.00 N ATOM 0 H ASN A 457 8.805 4.408 5.682 1.00 0.00 H new ATOM 0 HA ASN A 457 8.045 2.028 7.037 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.720 2.997 8.679 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.702 4.418 8.808 1.00 0.00 H new ATOM 0 HD21 ASN A 457 6.638 3.020 11.260 1.00 0.00 H new ATOM 0 HD22 ASN A 457 7.308 4.446 10.460 1.00 0.00 H new ATOM 178 N CYS A 458 5.796 2.973 6.698 1.00 0.00 N ATOM 179 CA CYS A 458 4.447 3.489 6.501 1.00 0.00 C ATOM 180 C CYS A 458 3.887 4.058 7.802 1.00 0.00 C ATOM 181 O CYS A 458 4.033 3.460 8.868 1.00 0.00 O ATOM 182 CB CYS A 458 3.527 2.385 5.977 1.00 0.00 C ATOM 183 SG CYS A 458 1.901 2.978 5.409 1.00 0.00 S ATOM 0 H CYS A 458 5.884 1.965 6.571 1.00 0.00 H new ATOM 0 HA CYS A 458 4.496 4.291 5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.024 1.874 5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.377 1.647 6.765 1.00 0.00 H new ATOM 0 HG CYS A 458 1.830 2.878 4.115 1.00 0.00 H new ATOM 188 N LYS A 459 3.244 5.217 7.706 1.00 0.00 N ATOM 189 CA LYS A 459 2.660 5.868 8.873 1.00 0.00 C ATOM 190 C LYS A 459 1.137 5.872 8.788 1.00 0.00 C ATOM 191 O LYS A 459 0.450 5.884 9.809 1.00 0.00 O ATOM 192 CB LYS A 459 3.179 7.302 8.996 1.00 0.00 C ATOM 193 CG LYS A 459 4.693 7.397 9.069 1.00 0.00 C ATOM 194 CD LYS A 459 5.146 8.786 9.487 1.00 0.00 C ATOM 195 CE LYS A 459 6.662 8.885 9.544 1.00 0.00 C ATOM 196 NZ LYS A 459 7.115 10.251 9.925 1.00 0.00 N ATOM 0 H LYS A 459 3.114 5.725 6.831 1.00 0.00 H new ATOM 0 HA LYS A 459 2.955 5.305 9.758 1.00 0.00 H new ATOM 0 HB2 LYS A 459 2.828 7.881 8.142 1.00 0.00 H new ATOM 0 HB3 LYS A 459 2.751 7.759 9.888 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.071 6.661 9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.121 7.151 8.097 1.00 0.00 H new ATOM 0 HD2 LYS A 459 4.759 9.523 8.784 1.00 0.00 H new ATOM 0 HD3 LYS A 459 4.728 9.027 10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.046 8.161 10.263 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.080 8.622 8.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 8.154 10.277 9.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 6.770 10.939 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 6.738 10.493 10.863 1.00 0.00 H new ATOM 210 N GLU A 460 0.617 5.861 7.565 1.00 0.00 N ATOM 211 CA GLU A 460 -0.825 5.863 7.349 1.00 0.00 C ATOM 212 C GLU A 460 -1.490 4.717 8.105 1.00 0.00 C ATOM 213 O GLU A 460 -2.458 4.921 8.839 1.00 0.00 O ATOM 214 CB GLU A 460 -1.139 5.754 5.855 1.00 0.00 C ATOM 215 CG GLU A 460 -0.931 7.051 5.093 1.00 0.00 C ATOM 216 CD GLU A 460 -1.925 8.126 5.488 1.00 0.00 C ATOM 217 OE1 GLU A 460 -3.139 7.833 5.505 1.00 0.00 O ATOM 218 OE2 GLU A 460 -1.490 9.259 5.780 1.00 0.00 O ATOM 0 H GLU A 460 1.172 5.851 6.709 1.00 0.00 H new ATOM 0 HA GLU A 460 -1.222 6.804 7.729 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.510 4.980 5.416 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -2.173 5.432 5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.081 7.414 5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 460 -1.017 6.857 4.024 1.00 0.00 H new ATOM 225 N CYS A 461 -0.965 3.510 7.920 1.00 0.00 N ATOM 226 CA CYS A 461 -1.507 2.330 8.582 1.00 0.00 C ATOM 227 C CYS A 461 -0.561 1.836 9.674 1.00 0.00 C ATOM 228 O CYS A 461 -0.987 1.202 10.638 1.00 0.00 O ATOM 229 CB CYS A 461 -1.754 1.216 7.563 1.00 0.00 C ATOM 230 SG CYS A 461 -0.232 0.480 6.883 1.00 0.00 S ATOM 0 H CYS A 461 -0.164 3.324 7.316 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.455 2.606 9.044 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.345 0.431 8.035 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.350 1.615 6.742 1.00 0.00 H new ATOM 0 HG CYS A 461 0.506 1.414 6.361 1.00 0.00 H new ATOM 235 N GLY A 462 0.725 2.133 9.513 1.00 0.00 N ATOM 236 CA GLY A 462 1.711 1.712 10.491 1.00 0.00 C ATOM 237 C GLY A 462 2.124 0.265 10.312 1.00 0.00 C ATOM 238 O GLY A 462 1.837 -0.580 11.161 1.00 0.00 O ATOM 0 H GLY A 462 1.101 2.657 8.723 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.591 2.350 10.413 1.00 0.00 H new ATOM 0 HA3 GLY A 462 1.306 1.850 11.493 1.00 0.00 H new ATOM 242 N LYS A 463 2.799 -0.024 9.205 1.00 0.00 N ATOM 243 CA LYS A 463 3.252 -1.379 8.916 1.00 0.00 C ATOM 244 C LYS A 463 4.615 -1.362 8.232 1.00 0.00 C ATOM 245 O LYS A 463 4.814 -0.660 7.240 1.00 0.00 O ATOM 246 CB LYS A 463 2.234 -2.102 8.030 1.00 0.00 C ATOM 247 CG LYS A 463 0.897 -2.341 8.711 1.00 0.00 C ATOM 248 CD LYS A 463 -0.114 -2.951 7.755 1.00 0.00 C ATOM 249 CE LYS A 463 0.083 -4.453 7.620 1.00 0.00 C ATOM 250 NZ LYS A 463 -0.563 -5.200 8.734 1.00 0.00 N ATOM 0 H LYS A 463 3.045 0.663 8.492 1.00 0.00 H new ATOM 0 HA LYS A 463 3.345 -1.913 9.861 1.00 0.00 H new ATOM 0 HB2 LYS A 463 2.072 -1.517 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.651 -3.060 7.719 1.00 0.00 H new ATOM 0 HG2 LYS A 463 1.036 -3.003 9.566 1.00 0.00 H new ATOM 0 HG3 LYS A 463 0.511 -1.398 9.098 1.00 0.00 H new ATOM 0 HD2 LYS A 463 -1.123 -2.746 8.112 1.00 0.00 H new ATOM 0 HD3 LYS A 463 -0.020 -2.481 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -0.331 -4.789 6.669 1.00 0.00 H new ATOM 0 HE3 LYS A 463 1.149 -4.679 7.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -0.406 -6.220 8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -0.151 -4.898 9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.585 -5.005 8.736 1.00 0.00 H new ATOM 264 N SER A 464 5.550 -2.141 8.767 1.00 0.00 N ATOM 265 CA SER A 464 6.896 -2.214 8.208 1.00 0.00 C ATOM 266 C SER A 464 7.063 -3.468 7.356 1.00 0.00 C ATOM 267 O SER A 464 7.089 -4.585 7.873 1.00 0.00 O ATOM 268 CB SER A 464 7.937 -2.202 9.329 1.00 0.00 C ATOM 269 OG SER A 464 9.180 -2.709 8.876 1.00 0.00 O ATOM 0 H SER A 464 5.401 -2.730 9.586 1.00 0.00 H new ATOM 0 HA SER A 464 7.047 -1.342 7.572 1.00 0.00 H new ATOM 0 HB2 SER A 464 8.068 -1.184 9.697 1.00 0.00 H new ATOM 0 HB3 SER A 464 7.580 -2.801 10.167 1.00 0.00 H new ATOM 0 HG SER A 464 9.829 -2.689 9.610 1.00 0.00 H new ATOM 275 N PHE A 465 7.177 -3.274 6.046 1.00 0.00 N ATOM 276 CA PHE A 465 7.341 -4.388 5.120 1.00 0.00 C ATOM 277 C PHE A 465 8.780 -4.895 5.128 1.00 0.00 C ATOM 278 O PHE A 465 9.707 -4.158 5.465 1.00 0.00 O ATOM 279 CB PHE A 465 6.945 -3.965 3.704 1.00 0.00 C ATOM 280 CG PHE A 465 5.460 -3.869 3.500 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.703 -2.969 4.233 1.00 0.00 C ATOM 282 CD2 PHE A 465 4.821 -4.680 2.575 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.336 -2.879 4.047 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.455 -4.593 2.385 1.00 0.00 C ATOM 285 CZ PHE A 465 2.711 -3.693 3.123 1.00 0.00 C ATOM 0 H PHE A 465 7.159 -2.356 5.602 1.00 0.00 H new ATOM 0 HA PHE A 465 6.688 -5.197 5.446 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.397 -2.998 3.482 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.356 -4.680 2.991 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.186 -2.331 4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.397 -5.387 1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.757 -2.173 4.624 1.00 0.00 H new ATOM 0 HE2 PHE A 465 2.969 -5.229 1.660 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.643 -3.626 2.978 1.00 0.00 H new ATOM 295 N SER A 466 8.959 -6.157 4.754 1.00 0.00 N ATOM 296 CA SER A 466 10.284 -6.765 4.721 1.00 0.00 C ATOM 297 C SER A 466 11.169 -6.083 3.682 1.00 0.00 C ATOM 298 O SER A 466 12.227 -5.544 4.009 1.00 0.00 O ATOM 299 CB SER A 466 10.176 -8.260 4.415 1.00 0.00 C ATOM 300 OG SER A 466 9.298 -8.904 5.321 1.00 0.00 O ATOM 0 H SER A 466 8.203 -6.779 4.469 1.00 0.00 H new ATOM 0 HA SER A 466 10.740 -6.635 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 466 9.818 -8.401 3.395 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.163 -8.718 4.473 1.00 0.00 H new ATOM 0 HG SER A 466 9.245 -9.858 5.103 1.00 0.00 H new ATOM 306 N ARG A 467 10.728 -6.112 2.429 1.00 0.00 N ATOM 307 CA ARG A 467 11.480 -5.499 1.340 1.00 0.00 C ATOM 308 C ARG A 467 11.326 -3.981 1.361 1.00 0.00 C ATOM 309 O ARG A 467 10.211 -3.460 1.328 1.00 0.00 O ATOM 310 CB ARG A 467 11.010 -6.052 -0.007 1.00 0.00 C ATOM 311 CG ARG A 467 11.223 -7.549 -0.158 1.00 0.00 C ATOM 312 CD ARG A 467 12.686 -7.882 -0.402 1.00 0.00 C ATOM 313 NE ARG A 467 13.011 -9.248 -0.002 1.00 0.00 N ATOM 314 CZ ARG A 467 14.249 -9.727 0.042 1.00 0.00 C ATOM 315 NH1 ARG A 467 15.274 -8.953 -0.288 1.00 0.00 N ATOM 316 NH2 ARG A 467 14.464 -10.981 0.417 1.00 0.00 N ATOM 0 H ARG A 467 9.854 -6.553 2.142 1.00 0.00 H new ATOM 0 HA ARG A 467 12.534 -5.742 1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.950 -5.830 -0.132 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.540 -5.536 -0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 467 10.878 -8.059 0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 467 10.621 -7.921 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 467 12.916 -7.749 -1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 467 13.314 -7.183 0.151 1.00 0.00 H new ATOM 0 HE ARG A 467 12.245 -9.869 0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 467 15.112 -7.988 -0.576 1.00 0.00 H new ATOM 0 HH12 ARG A 467 16.224 -9.323 -0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 467 13.678 -11.579 0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 467 15.415 -11.347 0.450 1.00 0.00 H new ATOM 330 N ALA A 468 12.452 -3.278 1.416 1.00 0.00 N ATOM 331 CA ALA A 468 12.442 -1.820 1.440 1.00 0.00 C ATOM 332 C ALA A 468 11.787 -1.255 0.184 1.00 0.00 C ATOM 333 O ALA A 468 10.842 -0.469 0.248 1.00 0.00 O ATOM 334 CB ALA A 468 13.859 -1.286 1.585 1.00 0.00 C ATOM 0 H ALA A 468 13.383 -3.694 1.445 1.00 0.00 H new ATOM 0 HA ALA A 468 11.854 -1.499 2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.837 -0.196 1.602 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.293 -1.654 2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.463 -1.624 0.743 1.00 0.00 H new ATOM 340 N PRO A 469 12.300 -1.663 -0.986 1.00 0.00 N ATOM 341 CA PRO A 469 11.780 -1.209 -2.279 1.00 0.00 C ATOM 342 C PRO A 469 10.260 -1.305 -2.359 1.00 0.00 C ATOM 343 O PRO A 469 9.597 -0.397 -2.862 1.00 0.00 O ATOM 344 CB PRO A 469 12.429 -2.169 -3.280 1.00 0.00 C ATOM 345 CG PRO A 469 13.680 -2.623 -2.611 1.00 0.00 C ATOM 346 CD PRO A 469 13.427 -2.599 -1.137 1.00 0.00 C ATOM 0 HA PRO A 469 12.009 -0.159 -2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 469 11.773 -3.010 -3.505 1.00 0.00 H new ATOM 0 HB3 PRO A 469 12.644 -1.670 -4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 469 13.949 -3.627 -2.939 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.513 -1.969 -2.869 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.177 -3.590 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.305 -2.260 -0.587 1.00 0.00 H new ATOM 354 N CYS A 470 9.715 -2.408 -1.859 1.00 0.00 N ATOM 355 CA CYS A 470 8.272 -2.622 -1.874 1.00 0.00 C ATOM 356 C CYS A 470 7.568 -1.644 -0.940 1.00 0.00 C ATOM 357 O CYS A 470 6.530 -1.078 -1.284 1.00 0.00 O ATOM 358 CB CYS A 470 7.945 -4.060 -1.468 1.00 0.00 C ATOM 359 SG CYS A 470 7.976 -5.239 -2.839 1.00 0.00 S ATOM 0 H CYS A 470 10.250 -3.168 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 470 7.914 -2.448 -2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 470 8.658 -4.383 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 470 6.957 -4.081 -1.007 1.00 0.00 H new ATOM 0 HG CYS A 470 7.689 -6.427 -2.396 1.00 0.00 H new ATOM 365 N LEU A 471 8.137 -1.452 0.245 1.00 0.00 N ATOM 366 CA LEU A 471 7.563 -0.543 1.231 1.00 0.00 C ATOM 367 C LEU A 471 7.372 0.850 0.642 1.00 0.00 C ATOM 368 O LEU A 471 6.325 1.474 0.820 1.00 0.00 O ATOM 369 CB LEU A 471 8.461 -0.468 2.468 1.00 0.00 C ATOM 370 CG LEU A 471 7.919 0.350 3.641 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.519 -0.113 4.013 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.853 0.246 4.839 1.00 0.00 C ATOM 0 H LEU A 471 8.995 -1.914 0.546 1.00 0.00 H new ATOM 0 HA LEU A 471 6.587 -0.931 1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.652 -1.483 2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.421 -0.047 2.170 1.00 0.00 H new ATOM 0 HG LEU A 471 7.865 1.395 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.150 0.480 4.849 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.855 0.013 3.158 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.547 -1.164 4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.452 0.834 5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 471 8.939 -0.797 5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.838 0.626 4.567 1.00 0.00 H new ATOM 384 N LEU A 472 8.390 1.333 -0.063 1.00 0.00 N ATOM 385 CA LEU A 472 8.334 2.653 -0.682 1.00 0.00 C ATOM 386 C LEU A 472 7.134 2.766 -1.616 1.00 0.00 C ATOM 387 O LEU A 472 6.615 3.858 -1.850 1.00 0.00 O ATOM 388 CB LEU A 472 9.625 2.931 -1.455 1.00 0.00 C ATOM 389 CG LEU A 472 10.830 3.358 -0.617 1.00 0.00 C ATOM 390 CD1 LEU A 472 12.123 2.883 -1.261 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.845 4.869 -0.436 1.00 0.00 C ATOM 0 H LEU A 472 9.264 0.830 -0.220 1.00 0.00 H new ATOM 0 HA LEU A 472 8.225 3.394 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.894 2.032 -2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 472 9.424 3.711 -2.190 1.00 0.00 H new ATOM 0 HG LEU A 472 10.747 2.895 0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.970 3.196 -0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 472 12.113 1.796 -1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 472 12.214 3.316 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.710 5.155 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.904 5.352 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.933 5.184 0.070 1.00 0.00 H new ATOM 403 N LYS A 473 6.695 1.630 -2.147 1.00 0.00 N ATOM 404 CA LYS A 473 5.554 1.599 -3.054 1.00 0.00 C ATOM 405 C LYS A 473 4.245 1.498 -2.277 1.00 0.00 C ATOM 406 O LYS A 473 3.204 1.976 -2.730 1.00 0.00 O ATOM 407 CB LYS A 473 5.677 0.420 -4.022 1.00 0.00 C ATOM 408 CG LYS A 473 6.762 0.602 -5.068 1.00 0.00 C ATOM 409 CD LYS A 473 7.108 -0.711 -5.748 1.00 0.00 C ATOM 410 CE LYS A 473 5.997 -1.164 -6.684 1.00 0.00 C ATOM 411 NZ LYS A 473 4.963 -1.963 -5.971 1.00 0.00 N ATOM 0 H LYS A 473 7.113 0.718 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 473 5.548 2.529 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 473 5.882 -0.487 -3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.721 0.272 -4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.431 1.323 -5.815 1.00 0.00 H new ATOM 0 HG3 LYS A 473 7.655 1.016 -4.599 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.035 -0.598 -6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 473 7.284 -1.477 -4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 473 5.530 -0.292 -7.142 1.00 0.00 H new ATOM 0 HE3 LYS A 473 6.423 -1.759 -7.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 4.698 -2.785 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 5.344 -2.290 -5.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 4.123 -1.373 -5.803 1.00 0.00 H new ATOM 425 N HIS A 474 4.304 0.875 -1.104 1.00 0.00 N ATOM 426 CA HIS A 474 3.123 0.714 -0.264 1.00 0.00 C ATOM 427 C HIS A 474 2.645 2.063 0.266 1.00 0.00 C ATOM 428 O HIS A 474 1.444 2.305 0.379 1.00 0.00 O ATOM 429 CB HIS A 474 3.426 -0.227 0.903 1.00 0.00 C ATOM 430 CG HIS A 474 2.316 -0.315 1.905 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.207 -1.116 1.731 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.150 0.302 3.098 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.406 -0.986 2.773 1.00 0.00 C ATOM 434 NE2 HIS A 474 0.955 -0.132 3.618 1.00 0.00 N ATOM 0 H HIS A 474 5.157 0.474 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 474 2.330 0.281 -0.874 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.631 -1.223 0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.332 0.111 1.406 1.00 0.00 H new ATOM 0 HD1 HIS A 474 1.033 -1.715 0.924 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.830 1.005 3.556 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.538 -1.492 2.911 1.00 0.00 H new ATOM 442 N GLU A 475 3.594 2.936 0.590 1.00 0.00 N ATOM 443 CA GLU A 475 3.268 4.259 1.109 1.00 0.00 C ATOM 444 C GLU A 475 2.482 5.068 0.082 1.00 0.00 C ATOM 445 O GLU A 475 1.699 5.949 0.437 1.00 0.00 O ATOM 446 CB GLU A 475 4.545 5.008 1.495 1.00 0.00 C ATOM 447 CG GLU A 475 5.310 4.359 2.636 1.00 0.00 C ATOM 448 CD GLU A 475 6.754 4.817 2.706 1.00 0.00 C ATOM 449 OE1 GLU A 475 7.146 5.671 1.884 1.00 0.00 O ATOM 450 OE2 GLU A 475 7.491 4.322 3.584 1.00 0.00 O ATOM 0 H GLU A 475 4.593 2.751 0.502 1.00 0.00 H new ATOM 0 HA GLU A 475 2.648 4.130 1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.196 5.073 0.623 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.286 6.029 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.814 4.590 3.579 1.00 0.00 H new ATOM 0 HG3 GLU A 475 5.282 3.276 2.518 1.00 0.00 H new ATOM 457 N ARG A 476 2.697 4.763 -1.194 1.00 0.00 N ATOM 458 CA ARG A 476 2.011 5.463 -2.273 1.00 0.00 C ATOM 459 C ARG A 476 0.592 4.931 -2.450 1.00 0.00 C ATOM 460 O ARG A 476 -0.320 5.675 -2.814 1.00 0.00 O ATOM 461 CB ARG A 476 2.789 5.314 -3.582 1.00 0.00 C ATOM 462 CG ARG A 476 4.233 5.778 -3.488 1.00 0.00 C ATOM 463 CD ARG A 476 4.322 7.274 -3.230 1.00 0.00 C ATOM 464 NE ARG A 476 3.649 8.050 -4.268 1.00 0.00 N ATOM 465 CZ ARG A 476 3.425 9.356 -4.180 1.00 0.00 C ATOM 466 NH1 ARG A 476 3.819 10.029 -3.108 1.00 0.00 N ATOM 467 NH2 ARG A 476 2.806 9.992 -5.166 1.00 0.00 N ATOM 0 H ARG A 476 3.341 4.036 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 476 1.955 6.519 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.772 4.268 -3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 476 2.283 5.883 -4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 476 4.738 5.239 -2.687 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.755 5.536 -4.414 1.00 0.00 H new ATOM 0 HD2 ARG A 476 3.877 7.502 -2.261 1.00 0.00 H new ATOM 0 HD3 ARG A 476 5.369 7.571 -3.177 1.00 0.00 H new ATOM 0 HE ARG A 476 3.334 7.562 -5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.296 9.544 -2.348 1.00 0.00 H new ATOM 0 HH12 ARG A 476 3.646 11.032 -3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 476 2.502 9.478 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 476 2.634 10.995 -5.097 1.00 0.00 H new ATOM 481 N LEU A 477 0.412 3.641 -2.189 1.00 0.00 N ATOM 482 CA LEU A 477 -0.896 3.009 -2.319 1.00 0.00 C ATOM 483 C LEU A 477 -1.955 3.785 -1.543 1.00 0.00 C ATOM 484 O LEU A 477 -3.064 4.004 -2.034 1.00 0.00 O ATOM 485 CB LEU A 477 -0.838 1.564 -1.820 1.00 0.00 C ATOM 486 CG LEU A 477 0.027 0.605 -2.638 1.00 0.00 C ATOM 487 CD1 LEU A 477 0.026 -0.781 -2.013 1.00 0.00 C ATOM 488 CD2 LEU A 477 -0.462 0.543 -4.078 1.00 0.00 C ATOM 0 H LEU A 477 1.156 3.012 -1.886 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.170 3.012 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.469 1.570 -0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -1.854 1.170 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 477 1.051 0.980 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.647 -1.449 -2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.424 -0.724 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -0.994 -1.165 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU A 477 0.165 -0.144 -4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -1.494 0.193 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.408 1.536 -4.524 1.00 0.00 H new ATOM 500 N HIS A 478 -1.607 4.201 -0.330 1.00 0.00 N ATOM 501 CA HIS A 478 -2.527 4.956 0.514 1.00 0.00 C ATOM 502 C HIS A 478 -2.887 6.290 -0.134 1.00 0.00 C ATOM 503 O HIS A 478 -2.469 6.580 -1.254 1.00 0.00 O ATOM 504 CB HIS A 478 -1.909 5.195 1.892 1.00 0.00 C ATOM 505 CG HIS A 478 -1.757 3.946 2.705 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.793 3.383 3.420 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.683 3.150 2.912 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.362 2.296 4.034 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.084 2.132 3.741 1.00 0.00 N ATOM 0 H HIS A 478 -0.694 4.028 0.091 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.439 4.370 0.630 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.930 5.659 1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.529 5.903 2.441 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.306 3.289 2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -2.953 1.651 4.667 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.492 1.372 4.076 1.00 0.00 H new