USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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 44:sc= 0.867 USER MOD Set 1.2: A 461 CYS SG : rot -62:sc= 0.508 USER MOD Set 1.3: A 474 HIS : no HD1:sc= -1.61 K(o=-0.53,f=-5!) USER MOD Set 1.4: A 478 HIS : no HD1:sc= -0.304 K(o=-0.53,f=-2.2) USER MOD Single : A 456 TYR OH : rot 180:sc= 0 USER MOD Single : A 457 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 459 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0191) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 456 12.440 4.009 5.591 1.00 0.00 N ATOM 144 CA TYR A 456 11.160 3.690 4.969 1.00 0.00 C ATOM 145 C TYR A 456 10.207 3.056 5.977 1.00 0.00 C ATOM 146 O TYR A 456 10.501 2.010 6.553 1.00 0.00 O ATOM 147 CB TYR A 456 11.367 2.747 3.782 1.00 0.00 C ATOM 148 CG TYR A 456 12.471 3.184 2.846 1.00 0.00 C ATOM 149 CD1 TYR A 456 12.256 4.186 1.908 1.00 0.00 C ATOM 150 CD2 TYR A 456 13.728 2.595 2.900 1.00 0.00 C ATOM 151 CE1 TYR A 456 13.262 4.589 1.050 1.00 0.00 C ATOM 152 CE2 TYR A 456 14.739 2.992 2.047 1.00 0.00 C ATOM 153 CZ TYR A 456 14.501 3.989 1.124 1.00 0.00 C ATOM 154 OH TYR A 456 15.506 4.386 0.271 1.00 0.00 O ATOM 0 HA TYR A 456 10.716 4.620 4.613 1.00 0.00 H new ATOM 0 HB2 TYR A 456 11.594 1.749 4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 456 10.435 2.672 3.221 1.00 0.00 H new ATOM 0 HD1 TYR A 456 11.286 4.658 1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 456 13.918 1.814 3.621 1.00 0.00 H new ATOM 0 HE1 TYR A 456 13.079 5.369 0.326 1.00 0.00 H new ATOM 0 HE2 TYR A 456 15.711 2.524 2.102 1.00 0.00 H new ATOM 0 HH TYR A 456 16.316 3.865 0.454 1.00 0.00 H new ATOM 164 N ASN A 457 9.062 3.698 6.184 1.00 0.00 N ATOM 165 CA ASN A 457 8.064 3.198 7.123 1.00 0.00 C ATOM 166 C ASN A 457 6.694 3.805 6.835 1.00 0.00 C ATOM 167 O ASN A 457 6.562 5.019 6.675 1.00 0.00 O ATOM 168 CB ASN A 457 8.482 3.514 8.560 1.00 0.00 C ATOM 169 CG ASN A 457 7.715 2.693 9.579 1.00 0.00 C ATOM 170 OD1 ASN A 457 6.560 2.988 9.887 1.00 0.00 O ATOM 171 ND2 ASN A 457 8.356 1.657 10.107 1.00 0.00 N ATOM 0 H ASN A 457 8.802 4.565 5.714 1.00 0.00 H new ATOM 0 HA ASN A 457 7.996 2.117 7.001 1.00 0.00 H new ATOM 0 HB2 ASN A 457 9.549 3.326 8.675 1.00 0.00 H new ATOM 0 HB3 ASN A 457 8.322 4.574 8.757 1.00 0.00 H new ATOM 0 HD21 ASN A 457 7.891 1.068 10.798 1.00 0.00 H new ATOM 0 HD22 ASN A 457 9.313 1.450 9.822 1.00 0.00 H new ATOM 178 N CYS A 458 5.677 2.953 6.771 1.00 0.00 N ATOM 179 CA CYS A 458 4.317 3.403 6.503 1.00 0.00 C ATOM 180 C CYS A 458 3.620 3.827 7.793 1.00 0.00 C ATOM 181 O CYS A 458 2.923 3.033 8.425 1.00 0.00 O ATOM 182 CB CYS A 458 3.516 2.294 5.818 1.00 0.00 C ATOM 183 SG CYS A 458 1.948 2.857 5.079 1.00 0.00 S ATOM 0 H CYS A 458 5.769 1.946 6.901 1.00 0.00 H new ATOM 0 HA CYS A 458 4.371 4.266 5.839 1.00 0.00 H new ATOM 0 HB2 CYS A 458 4.132 1.844 5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 458 3.302 1.512 6.547 1.00 0.00 H new ATOM 0 HG CYS A 458 2.142 3.980 4.453 1.00 0.00 H new ATOM 188 N LYS A 459 3.813 5.084 8.177 1.00 0.00 N ATOM 189 CA LYS A 459 3.202 5.615 9.390 1.00 0.00 C ATOM 190 C LYS A 459 1.698 5.791 9.210 1.00 0.00 C ATOM 191 O LYS A 459 0.944 5.796 10.183 1.00 0.00 O ATOM 192 CB LYS A 459 3.842 6.955 9.763 1.00 0.00 C ATOM 193 CG LYS A 459 5.361 6.923 9.768 1.00 0.00 C ATOM 194 CD LYS A 459 5.936 7.897 10.783 1.00 0.00 C ATOM 195 CE LYS A 459 7.444 7.745 10.908 1.00 0.00 C ATOM 196 NZ LYS A 459 8.146 8.132 9.653 1.00 0.00 N ATOM 0 H LYS A 459 4.388 5.754 7.666 1.00 0.00 H new ATOM 0 HA LYS A 459 3.372 4.901 10.195 1.00 0.00 H new ATOM 0 HB2 LYS A 459 3.505 7.717 9.060 1.00 0.00 H new ATOM 0 HB3 LYS A 459 3.490 7.254 10.750 1.00 0.00 H new ATOM 0 HG2 LYS A 459 5.704 5.914 9.996 1.00 0.00 H new ATOM 0 HG3 LYS A 459 5.734 7.169 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 459 5.695 8.918 10.486 1.00 0.00 H new ATOM 0 HD3 LYS A 459 5.470 7.729 11.754 1.00 0.00 H new ATOM 0 HE2 LYS A 459 7.804 8.362 11.731 1.00 0.00 H new ATOM 0 HE3 LYS A 459 7.686 6.711 11.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 459 9.174 8.096 9.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 459 7.885 7.473 8.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 459 7.870 9.098 9.384 1.00 0.00 H new ATOM 210 N GLU A 460 1.269 5.934 7.960 1.00 0.00 N ATOM 211 CA GLU A 460 -0.146 6.110 7.654 1.00 0.00 C ATOM 212 C GLU A 460 -0.984 5.017 8.311 1.00 0.00 C ATOM 213 O GLU A 460 -1.706 5.268 9.277 1.00 0.00 O ATOM 214 CB GLU A 460 -0.369 6.098 6.140 1.00 0.00 C ATOM 215 CG GLU A 460 0.352 7.219 5.410 1.00 0.00 C ATOM 216 CD GLU A 460 -0.305 7.572 4.090 1.00 0.00 C ATOM 217 OE1 GLU A 460 -1.523 7.847 4.089 1.00 0.00 O ATOM 218 OE2 GLU A 460 0.398 7.573 3.058 1.00 0.00 O ATOM 0 H GLU A 460 1.880 5.931 7.144 1.00 0.00 H new ATOM 0 HA GLU A 460 -0.460 7.075 8.052 1.00 0.00 H new ATOM 0 HB2 GLU A 460 -0.035 5.141 5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 460 -1.438 6.172 5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 460 0.379 8.104 6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 460 1.386 6.924 5.230 1.00 0.00 H new ATOM 225 N CYS A 461 -0.883 3.802 7.781 1.00 0.00 N ATOM 226 CA CYS A 461 -1.632 2.670 8.313 1.00 0.00 C ATOM 227 C CYS A 461 -0.826 1.941 9.385 1.00 0.00 C ATOM 228 O CYS A 461 -1.388 1.289 10.263 1.00 0.00 O ATOM 229 CB CYS A 461 -1.999 1.701 7.188 1.00 0.00 C ATOM 230 SG CYS A 461 -0.590 0.749 6.536 1.00 0.00 S ATOM 0 H CYS A 461 -0.289 3.577 6.983 1.00 0.00 H new ATOM 0 HA CYS A 461 -2.546 3.052 8.767 1.00 0.00 H new ATOM 0 HB2 CYS A 461 -2.755 1.006 7.554 1.00 0.00 H new ATOM 0 HB3 CYS A 461 -2.452 2.264 6.372 1.00 0.00 H new ATOM 0 HG CYS A 461 0.285 1.564 6.025 1.00 0.00 H new ATOM 235 N GLY A 462 0.496 2.057 9.304 1.00 0.00 N ATOM 236 CA GLY A 462 1.358 1.404 10.272 1.00 0.00 C ATOM 237 C GLY A 462 1.732 -0.005 9.859 1.00 0.00 C ATOM 238 O GLY A 462 1.509 -0.959 10.604 1.00 0.00 O ATOM 0 H GLY A 462 0.985 2.591 8.586 1.00 0.00 H new ATOM 0 HA2 GLY A 462 2.265 1.994 10.402 1.00 0.00 H new ATOM 0 HA3 GLY A 462 0.856 1.374 11.239 1.00 0.00 H new ATOM 242 N LYS A 463 2.300 -0.139 8.665 1.00 0.00 N ATOM 243 CA LYS A 463 2.706 -1.442 8.152 1.00 0.00 C ATOM 244 C LYS A 463 4.161 -1.419 7.695 1.00 0.00 C ATOM 245 O LYS A 463 4.478 -0.891 6.629 1.00 0.00 O ATOM 246 CB LYS A 463 1.802 -1.859 6.989 1.00 0.00 C ATOM 247 CG LYS A 463 0.467 -2.432 7.432 1.00 0.00 C ATOM 248 CD LYS A 463 0.447 -3.947 7.323 1.00 0.00 C ATOM 249 CE LYS A 463 -0.652 -4.553 8.183 1.00 0.00 C ATOM 250 NZ LYS A 463 -1.973 -4.525 7.497 1.00 0.00 N ATOM 0 H LYS A 463 2.490 0.640 8.034 1.00 0.00 H new ATOM 0 HA LYS A 463 2.609 -2.168 8.959 1.00 0.00 H new ATOM 0 HB2 LYS A 463 1.623 -0.994 6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 463 2.323 -2.600 6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 463 0.268 -2.138 8.462 1.00 0.00 H new ATOM 0 HG3 LYS A 463 -0.331 -2.012 6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 463 0.298 -4.236 6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 463 1.413 -4.348 7.630 1.00 0.00 H new ATOM 0 HE2 LYS A 463 -0.393 -5.583 8.430 1.00 0.00 H new ATOM 0 HE3 LYS A 463 -0.720 -4.007 9.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 463 -2.695 -4.947 8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 463 -2.232 -3.541 7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 463 -1.916 -5.068 6.612 1.00 0.00 H new ATOM 264 N SER A 464 5.041 -1.995 8.508 1.00 0.00 N ATOM 265 CA SER A 464 6.463 -2.037 8.188 1.00 0.00 C ATOM 266 C SER A 464 6.794 -3.267 7.348 1.00 0.00 C ATOM 267 O SER A 464 6.706 -4.399 7.822 1.00 0.00 O ATOM 268 CB SER A 464 7.296 -2.043 9.471 1.00 0.00 C ATOM 269 OG SER A 464 8.678 -2.168 9.182 1.00 0.00 O ATOM 0 H SER A 464 4.794 -2.439 9.393 1.00 0.00 H new ATOM 0 HA SER A 464 6.707 -1.146 7.609 1.00 0.00 H new ATOM 0 HB2 SER A 464 7.120 -1.122 10.027 1.00 0.00 H new ATOM 0 HB3 SER A 464 6.979 -2.867 10.110 1.00 0.00 H new ATOM 0 HG SER A 464 9.188 -2.168 10.019 1.00 0.00 H new ATOM 275 N PHE A 465 7.176 -3.035 6.096 1.00 0.00 N ATOM 276 CA PHE A 465 7.520 -4.123 5.188 1.00 0.00 C ATOM 277 C PHE A 465 9.005 -4.458 5.279 1.00 0.00 C ATOM 278 O PHE A 465 9.833 -3.591 5.558 1.00 0.00 O ATOM 279 CB PHE A 465 7.157 -3.748 3.749 1.00 0.00 C ATOM 280 CG PHE A 465 5.681 -3.778 3.475 1.00 0.00 C ATOM 281 CD1 PHE A 465 4.822 -2.918 4.141 1.00 0.00 C ATOM 282 CD2 PHE A 465 5.152 -4.666 2.553 1.00 0.00 C ATOM 283 CE1 PHE A 465 3.463 -2.945 3.891 1.00 0.00 C ATOM 284 CE2 PHE A 465 3.794 -4.697 2.299 1.00 0.00 C ATOM 285 CZ PHE A 465 2.948 -3.835 2.968 1.00 0.00 C ATOM 0 H PHE A 465 7.255 -2.104 5.688 1.00 0.00 H new ATOM 0 HA PHE A 465 6.949 -5.003 5.482 1.00 0.00 H new ATOM 0 HB2 PHE A 465 7.538 -2.749 3.535 1.00 0.00 H new ATOM 0 HB3 PHE A 465 7.659 -4.433 3.066 1.00 0.00 H new ATOM 0 HD1 PHE A 465 5.219 -2.219 4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 465 5.809 -5.342 2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 465 2.804 -2.271 4.417 1.00 0.00 H new ATOM 0 HE2 PHE A 465 3.395 -5.395 1.578 1.00 0.00 H new ATOM 0 HZ PHE A 465 1.886 -3.856 2.770 1.00 0.00 H new ATOM 295 N SER A 466 9.336 -5.724 5.042 1.00 0.00 N ATOM 296 CA SER A 466 10.721 -6.176 5.102 1.00 0.00 C ATOM 297 C SER A 466 11.511 -5.666 3.900 1.00 0.00 C ATOM 298 O SER A 466 12.669 -5.269 4.029 1.00 0.00 O ATOM 299 CB SER A 466 10.778 -7.704 5.153 1.00 0.00 C ATOM 300 OG SER A 466 10.103 -8.202 6.295 1.00 0.00 O ATOM 0 H SER A 466 8.664 -6.454 4.807 1.00 0.00 H new ATOM 0 HA SER A 466 11.171 -5.772 6.009 1.00 0.00 H new ATOM 0 HB2 SER A 466 10.327 -8.118 4.251 1.00 0.00 H new ATOM 0 HB3 SER A 466 11.817 -8.032 5.169 1.00 0.00 H new ATOM 0 HG SER A 466 10.152 -9.181 6.303 1.00 0.00 H new ATOM 306 N ARG A 467 10.876 -5.681 2.733 1.00 0.00 N ATOM 307 CA ARG A 467 11.519 -5.221 1.508 1.00 0.00 C ATOM 308 C ARG A 467 11.339 -3.717 1.331 1.00 0.00 C ATOM 309 O ARG A 467 10.272 -3.252 0.931 1.00 0.00 O ATOM 310 CB ARG A 467 10.945 -5.961 0.297 1.00 0.00 C ATOM 311 CG ARG A 467 11.381 -7.414 0.209 1.00 0.00 C ATOM 312 CD ARG A 467 10.701 -8.130 -0.948 1.00 0.00 C ATOM 313 NE ARG A 467 11.019 -7.517 -2.234 1.00 0.00 N ATOM 314 CZ ARG A 467 10.805 -8.110 -3.404 1.00 0.00 C ATOM 315 NH1 ARG A 467 10.275 -9.324 -3.448 1.00 0.00 N ATOM 316 NH2 ARG A 467 11.122 -7.487 -4.532 1.00 0.00 N ATOM 0 H ARG A 467 9.917 -6.007 2.610 1.00 0.00 H new ATOM 0 HA ARG A 467 12.585 -5.435 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 467 9.857 -5.919 0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 467 11.250 -5.443 -0.613 1.00 0.00 H new ATOM 0 HG2 ARG A 467 12.463 -7.464 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 467 11.144 -7.923 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 467 11.009 -9.175 -0.959 1.00 0.00 H new ATOM 0 HD3 ARG A 467 9.621 -8.118 -0.798 1.00 0.00 H new ATOM 0 HE ARG A 467 11.428 -6.582 -2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 467 10.030 -9.805 -2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 467 10.112 -9.777 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 467 11.530 -6.553 -4.501 1.00 0.00 H new ATOM 0 HH22 ARG A 467 10.958 -7.942 -5.430 1.00 0.00 H new ATOM 330 N ALA A 468 12.390 -2.961 1.632 1.00 0.00 N ATOM 331 CA ALA A 468 12.348 -1.509 1.504 1.00 0.00 C ATOM 332 C ALA A 468 11.861 -1.093 0.121 1.00 0.00 C ATOM 333 O ALA A 468 10.902 -0.334 -0.024 1.00 0.00 O ATOM 334 CB ALA A 468 13.721 -0.915 1.783 1.00 0.00 C ATOM 0 H ALA A 468 13.280 -3.330 1.966 1.00 0.00 H new ATOM 0 HA ALA A 468 11.641 -1.125 2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 468 13.675 0.170 1.684 1.00 0.00 H new ATOM 0 HB2 ALA A 468 14.031 -1.174 2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 468 14.442 -1.314 1.070 1.00 0.00 H new ATOM 340 N PRO A 469 12.535 -1.600 -0.922 1.00 0.00 N ATOM 341 CA PRO A 469 12.188 -1.294 -2.313 1.00 0.00 C ATOM 342 C PRO A 469 10.696 -1.445 -2.585 1.00 0.00 C ATOM 343 O PRO A 469 10.140 -0.764 -3.448 1.00 0.00 O ATOM 344 CB PRO A 469 12.985 -2.328 -3.113 1.00 0.00 C ATOM 345 CG PRO A 469 14.141 -2.674 -2.240 1.00 0.00 C ATOM 346 CD PRO A 469 13.688 -2.511 -0.824 1.00 0.00 C ATOM 0 HA PRO A 469 12.421 -0.261 -2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 469 12.381 -3.207 -3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 469 13.318 -1.919 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 469 14.470 -3.697 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 469 14.990 -2.024 -2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 469 13.405 -3.467 -0.383 1.00 0.00 H new ATOM 0 HD3 PRO A 469 14.476 -2.092 -0.198 1.00 0.00 H new ATOM 354 N CYS A 470 10.052 -2.340 -1.844 1.00 0.00 N ATOM 355 CA CYS A 470 8.622 -2.580 -2.006 1.00 0.00 C ATOM 356 C CYS A 470 7.813 -1.706 -1.054 1.00 0.00 C ATOM 357 O CYS A 470 6.698 -1.290 -1.372 1.00 0.00 O ATOM 358 CB CYS A 470 8.301 -4.055 -1.762 1.00 0.00 C ATOM 359 SG CYS A 470 8.301 -5.069 -3.259 1.00 0.00 S ATOM 0 H CYS A 470 10.497 -2.911 -1.126 1.00 0.00 H new ATOM 0 HA CYS A 470 8.348 -2.321 -3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 470 9.029 -4.463 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 470 7.323 -4.129 -1.286 1.00 0.00 H new ATOM 0 HG CYS A 470 8.021 -6.300 -2.949 1.00 0.00 H new ATOM 365 N LEU A 471 8.380 -1.434 0.116 1.00 0.00 N ATOM 366 CA LEU A 471 7.710 -0.610 1.117 1.00 0.00 C ATOM 367 C LEU A 471 7.329 0.749 0.539 1.00 0.00 C ATOM 368 O LEU A 471 6.194 1.203 0.688 1.00 0.00 O ATOM 369 CB LEU A 471 8.613 -0.422 2.338 1.00 0.00 C ATOM 370 CG LEU A 471 8.046 0.443 3.465 1.00 0.00 C ATOM 371 CD1 LEU A 471 6.655 -0.032 3.854 1.00 0.00 C ATOM 372 CD2 LEU A 471 8.975 0.424 4.670 1.00 0.00 C ATOM 0 H LEU A 471 9.301 -1.771 0.395 1.00 0.00 H new ATOM 0 HA LEU A 471 6.798 -1.123 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 471 8.849 -1.405 2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 471 9.553 0.019 2.006 1.00 0.00 H new ATOM 0 HG LEU A 471 7.970 1.470 3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 471 6.268 0.595 4.657 1.00 0.00 H new ATOM 0 HD12 LEU A 471 5.993 0.034 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 471 6.706 -1.066 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 471 8.556 1.045 5.462 1.00 0.00 H new ATOM 0 HD22 LEU A 471 9.084 -0.599 5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 471 9.952 0.813 4.383 1.00 0.00 H new ATOM 384 N LEU A 472 8.284 1.392 -0.124 1.00 0.00 N ATOM 385 CA LEU A 472 8.048 2.699 -0.728 1.00 0.00 C ATOM 386 C LEU A 472 6.806 2.674 -1.612 1.00 0.00 C ATOM 387 O LEU A 472 6.054 3.647 -1.674 1.00 0.00 O ATOM 388 CB LEU A 472 9.264 3.130 -1.550 1.00 0.00 C ATOM 389 CG LEU A 472 10.464 3.644 -0.754 1.00 0.00 C ATOM 390 CD1 LEU A 472 11.763 3.309 -1.470 1.00 0.00 C ATOM 391 CD2 LEU A 472 10.350 5.144 -0.526 1.00 0.00 C ATOM 0 H LEU A 472 9.228 1.030 -0.257 1.00 0.00 H new ATOM 0 HA LEU A 472 7.886 3.419 0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 472 9.589 2.282 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 472 8.951 3.911 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 472 10.470 3.149 0.217 1.00 0.00 H new ATOM 0 HD11 LEU A 472 12.606 3.683 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 472 11.849 2.228 -1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 472 11.766 3.776 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 472 11.213 5.492 0.042 1.00 0.00 H new ATOM 0 HD22 LEU A 472 10.318 5.657 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 472 9.438 5.359 0.031 1.00 0.00 H new ATOM 403 N LYS A 473 6.594 1.554 -2.295 1.00 0.00 N ATOM 404 CA LYS A 473 5.441 1.399 -3.174 1.00 0.00 C ATOM 405 C LYS A 473 4.154 1.274 -2.366 1.00 0.00 C ATOM 406 O LYS A 473 3.114 1.811 -2.749 1.00 0.00 O ATOM 407 CB LYS A 473 5.617 0.168 -4.067 1.00 0.00 C ATOM 408 CG LYS A 473 6.517 0.410 -5.266 1.00 0.00 C ATOM 409 CD LYS A 473 7.969 0.577 -4.849 1.00 0.00 C ATOM 410 CE LYS A 473 8.394 2.037 -4.880 1.00 0.00 C ATOM 411 NZ LYS A 473 8.867 2.448 -6.231 1.00 0.00 N ATOM 0 H LYS A 473 7.207 0.739 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 473 5.371 2.288 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 473 6.030 -0.646 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 473 4.638 -0.159 -4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 473 6.431 -0.425 -5.961 1.00 0.00 H new ATOM 0 HG3 LYS A 473 6.185 1.302 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 473 8.108 0.178 -3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 473 8.609 -0.003 -5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 473 7.555 2.666 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 473 9.189 2.200 -4.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 473 9.148 3.449 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 473 9.683 1.865 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 473 8.101 2.317 -6.922 1.00 0.00 H new ATOM 425 N HIS A 474 4.231 0.564 -1.245 1.00 0.00 N ATOM 426 CA HIS A 474 3.071 0.371 -0.381 1.00 0.00 C ATOM 427 C HIS A 474 2.556 1.708 0.144 1.00 0.00 C ATOM 428 O HIS A 474 1.352 1.894 0.316 1.00 0.00 O ATOM 429 CB HIS A 474 3.427 -0.547 0.789 1.00 0.00 C ATOM 430 CG HIS A 474 2.355 -0.633 1.830 1.00 0.00 C ATOM 431 ND1 HIS A 474 1.291 -1.506 1.745 1.00 0.00 N ATOM 432 CD2 HIS A 474 2.187 0.050 2.987 1.00 0.00 C ATOM 433 CE1 HIS A 474 0.514 -1.355 2.802 1.00 0.00 C ATOM 434 NE2 HIS A 474 1.035 -0.417 3.572 1.00 0.00 N ATOM 0 H HIS A 474 5.084 0.113 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 474 2.282 -0.095 -0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 474 3.631 -1.547 0.406 1.00 0.00 H new ATOM 0 HB3 HIS A 474 4.346 -0.190 1.254 1.00 0.00 H new ATOM 0 HD2 HIS A 474 2.837 0.819 3.377 1.00 0.00 H new ATOM 0 HE1 HIS A 474 -0.393 -1.905 3.003 1.00 0.00 H new ATOM 0 HE2 HIS A 474 0.645 -0.092 4.457 1.00 0.00 H new ATOM 442 N GLU A 475 3.477 2.633 0.396 1.00 0.00 N ATOM 443 CA GLU A 475 3.114 3.952 0.903 1.00 0.00 C ATOM 444 C GLU A 475 2.218 4.688 -0.088 1.00 0.00 C ATOM 445 O GLU A 475 1.313 5.424 0.305 1.00 0.00 O ATOM 446 CB GLU A 475 4.371 4.778 1.182 1.00 0.00 C ATOM 447 CG GLU A 475 5.044 4.436 2.501 1.00 0.00 C ATOM 448 CD GLU A 475 4.640 5.373 3.623 1.00 0.00 C ATOM 449 OE1 GLU A 475 3.424 5.583 3.812 1.00 0.00 O ATOM 450 OE2 GLU A 475 5.541 5.896 4.311 1.00 0.00 O ATOM 0 H GLU A 475 4.478 2.494 0.258 1.00 0.00 H new ATOM 0 HA GLU A 475 2.562 3.817 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 475 5.083 4.626 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 475 4.108 5.836 1.182 1.00 0.00 H new ATOM 0 HG2 GLU A 475 4.791 3.413 2.779 1.00 0.00 H new ATOM 0 HG3 GLU A 475 6.126 4.474 2.373 1.00 0.00 H new ATOM 457 N ARG A 476 2.477 4.484 -1.376 1.00 0.00 N ATOM 458 CA ARG A 476 1.696 5.129 -2.424 1.00 0.00 C ATOM 459 C ARG A 476 0.239 4.677 -2.373 1.00 0.00 C ATOM 460 O ARG A 476 -0.670 5.436 -2.711 1.00 0.00 O ATOM 461 CB ARG A 476 2.290 4.817 -3.798 1.00 0.00 C ATOM 462 CG ARG A 476 3.731 5.272 -3.956 1.00 0.00 C ATOM 463 CD ARG A 476 4.067 5.564 -5.411 1.00 0.00 C ATOM 464 NE ARG A 476 5.231 6.436 -5.539 1.00 0.00 N ATOM 465 CZ ARG A 476 5.661 6.922 -6.699 1.00 0.00 C ATOM 466 NH1 ARG A 476 5.025 6.623 -7.823 1.00 0.00 N ATOM 467 NH2 ARG A 476 6.727 7.711 -6.735 1.00 0.00 N ATOM 0 H ARG A 476 3.222 3.877 -1.718 1.00 0.00 H new ATOM 0 HA ARG A 476 1.731 6.206 -2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 476 2.236 3.742 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 476 1.681 5.295 -4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 476 3.899 6.166 -3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 476 4.401 4.502 -3.574 1.00 0.00 H new ATOM 0 HD2 ARG A 476 4.257 4.627 -5.934 1.00 0.00 H new ATOM 0 HD3 ARG A 476 3.209 6.031 -5.895 1.00 0.00 H new ATOM 0 HE ARG A 476 5.742 6.686 -4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 476 4.204 6.019 -7.799 1.00 0.00 H new ATOM 0 HH12 ARG A 476 5.357 6.997 -8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 476 7.218 7.945 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 476 7.056 8.083 -7.626 1.00 0.00 H new ATOM 481 N LEU A 477 0.025 3.436 -1.949 1.00 0.00 N ATOM 482 CA LEU A 477 -1.321 2.882 -1.854 1.00 0.00 C ATOM 483 C LEU A 477 -2.236 3.806 -1.056 1.00 0.00 C ATOM 484 O LEU A 477 -3.436 3.886 -1.318 1.00 0.00 O ATOM 485 CB LEU A 477 -1.279 1.499 -1.201 1.00 0.00 C ATOM 486 CG LEU A 477 -0.436 0.444 -1.917 1.00 0.00 C ATOM 487 CD1 LEU A 477 -0.293 -0.801 -1.055 1.00 0.00 C ATOM 488 CD2 LEU A 477 -1.051 0.094 -3.265 1.00 0.00 C ATOM 0 H LEU A 477 0.766 2.795 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 477 -1.721 2.789 -2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -0.900 1.610 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -2.300 1.126 -1.121 1.00 0.00 H new ATOM 0 HG LEU A 477 0.558 0.857 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 477 0.310 -1.541 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 477 0.193 -0.539 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.279 -1.217 -0.850 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -0.437 -0.658 -3.760 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -2.057 -0.299 -3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -1.100 0.989 -3.886 1.00 0.00 H new ATOM 500 N HIS A 478 -1.660 4.504 -0.083 1.00 0.00 N ATOM 501 CA HIS A 478 -2.422 5.425 0.752 1.00 0.00 C ATOM 502 C HIS A 478 -2.363 6.843 0.191 1.00 0.00 C ATOM 503 O HIS A 478 -1.351 7.532 0.323 1.00 0.00 O ATOM 504 CB HIS A 478 -1.890 5.409 2.185 1.00 0.00 C ATOM 505 CG HIS A 478 -1.780 4.034 2.767 1.00 0.00 C ATOM 506 ND1 HIS A 478 -2.867 3.323 3.229 1.00 0.00 N ATOM 507 CD2 HIS A 478 -0.702 3.238 2.960 1.00 0.00 C ATOM 508 CE1 HIS A 478 -2.463 2.149 3.683 1.00 0.00 C ATOM 509 NE2 HIS A 478 -1.153 2.073 3.530 1.00 0.00 N ATOM 0 H HIS A 478 -0.668 4.449 0.147 1.00 0.00 H new ATOM 0 HA HIS A 478 -3.461 5.097 0.755 1.00 0.00 H new ATOM 0 HB2 HIS A 478 -0.909 5.883 2.205 1.00 0.00 H new ATOM 0 HB3 HIS A 478 -2.547 6.010 2.814 1.00 0.00 H new ATOM 0 HD2 HIS A 478 0.322 3.475 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 478 -3.096 1.383 4.107 1.00 0.00 H new ATOM 0 HE2 HIS A 478 -0.571 1.278 3.793 1.00 0.00 H new