USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 Single : A 447 LYS NZ :NH3+ 168:sc= -0.014 (180deg=-0.134) USER MOD Single : A 449 LYS NZ :NH3+ -121:sc= 1.22 (180deg=-0.0535) USER MOD Single : A 452 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0557) USER MOD Single : A 455 LYS NZ :NH3+ -166:sc= -0.0247 (180deg=-0.217) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 166:sc= -0.033 (180deg=-0.3) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 144:sc= -0.558 (180deg=-2.29!) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.667 -1.804 3.152 1.00 0.00 N ATOM 344 CA CYS A 446 3.884 -1.091 2.813 1.00 0.00 C ATOM 345 C CYS A 446 3.589 0.243 2.154 1.00 0.00 C ATOM 346 O CYS A 446 4.430 1.141 2.173 1.00 0.00 O ATOM 347 CB CYS A 446 4.750 -1.927 1.889 1.00 0.00 C ATOM 348 SG CYS A 446 5.730 -3.201 2.732 1.00 0.00 S ATOM 0 HA CYS A 446 4.417 -0.903 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.111 -2.408 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.425 -1.266 1.346 1.00 0.00 H new ATOM 353 N LYS A 447 2.450 0.336 1.477 1.00 0.00 N ATOM 354 CA LYS A 447 2.107 1.543 0.738 1.00 0.00 C ATOM 355 C LYS A 447 2.165 2.769 1.647 1.00 0.00 C ATOM 356 O LYS A 447 1.356 2.916 2.564 1.00 0.00 O ATOM 357 CB LYS A 447 0.713 1.408 0.118 1.00 0.00 C ATOM 358 CG LYS A 447 0.311 2.599 -0.733 1.00 0.00 C ATOM 359 CD LYS A 447 -1.049 2.390 -1.377 1.00 0.00 C ATOM 360 CE LYS A 447 -1.457 3.585 -2.224 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.531 3.812 -3.369 1.00 0.00 N ATOM 0 H LYS A 447 1.752 -0.406 1.425 1.00 0.00 H new ATOM 0 HA LYS A 447 2.836 1.674 -0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.682 0.507 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.019 1.277 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.288 3.497 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.060 2.763 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.024 1.495 -1.998 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.797 2.220 -0.602 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -2.467 3.431 -2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.484 4.478 -1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.954 4.498 -4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 0.374 4.183 -3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.366 2.913 -3.865 1.00 0.00 H new ATOM 375 N GLY A 448 3.151 3.627 1.410 1.00 0.00 N ATOM 376 CA GLY A 448 3.319 4.809 2.233 1.00 0.00 C ATOM 377 C GLY A 448 4.584 4.774 3.076 1.00 0.00 C ATOM 378 O GLY A 448 5.035 5.809 3.563 1.00 0.00 O ATOM 0 H GLY A 448 3.837 3.525 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.341 5.690 1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.455 4.913 2.889 1.00 0.00 H new ATOM 382 N LYS A 449 5.144 3.584 3.276 1.00 0.00 N ATOM 383 CA LYS A 449 6.338 3.427 4.102 1.00 0.00 C ATOM 384 C LYS A 449 7.561 4.052 3.435 1.00 0.00 C ATOM 385 O LYS A 449 7.739 3.950 2.221 1.00 0.00 O ATOM 386 CB LYS A 449 6.599 1.943 4.384 1.00 0.00 C ATOM 387 CG LYS A 449 5.505 1.266 5.202 1.00 0.00 C ATOM 388 CD LYS A 449 5.490 1.756 6.642 1.00 0.00 C ATOM 389 CE LYS A 449 6.706 1.264 7.411 1.00 0.00 C ATOM 390 NZ LYS A 449 6.747 1.799 8.798 1.00 0.00 N ATOM 0 H LYS A 449 4.790 2.714 2.877 1.00 0.00 H new ATOM 0 HA LYS A 449 6.161 3.946 5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.707 1.417 3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.547 1.845 4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 449 4.536 1.459 4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.656 0.187 5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.466 2.846 6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 449 4.582 1.410 7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.697 0.175 7.444 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.612 1.559 6.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.626 2.338 8.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 5.930 2.423 8.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.714 1.011 9.475 1.00 0.00 H new ATOM 404 N GLY A 450 8.421 4.656 4.246 1.00 0.00 N ATOM 405 CA GLY A 450 9.664 5.212 3.743 1.00 0.00 C ATOM 406 C GLY A 450 10.615 4.127 3.283 1.00 0.00 C ATOM 407 O GLY A 450 10.404 2.958 3.578 1.00 0.00 O ATOM 0 H GLY A 450 8.279 4.771 5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.452 5.886 2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.139 5.806 4.523 1.00 0.00 H new ATOM 411 N GLU A 451 11.617 4.507 2.504 1.00 0.00 N ATOM 412 CA GLU A 451 12.554 3.557 1.907 1.00 0.00 C ATOM 413 C GLU A 451 13.216 2.662 2.948 1.00 0.00 C ATOM 414 O GLU A 451 13.339 1.453 2.746 1.00 0.00 O ATOM 415 CB GLU A 451 13.616 4.319 1.124 1.00 0.00 C ATOM 416 CG GLU A 451 14.768 3.461 0.637 1.00 0.00 C ATOM 417 CD GLU A 451 15.953 4.294 0.204 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.878 5.539 0.303 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.972 3.712 -0.222 1.00 0.00 O ATOM 0 H GLU A 451 11.806 5.481 2.266 1.00 0.00 H new ATOM 0 HA GLU A 451 11.988 2.907 1.240 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.145 4.796 0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.012 5.116 1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.074 2.781 1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.433 2.845 -0.198 1.00 0.00 H new ATOM 426 N LYS A 452 13.664 3.259 4.044 1.00 0.00 N ATOM 427 CA LYS A 452 14.334 2.505 5.098 1.00 0.00 C ATOM 428 C LYS A 452 13.368 1.521 5.751 1.00 0.00 C ATOM 429 O LYS A 452 13.702 0.355 5.966 1.00 0.00 O ATOM 430 CB LYS A 452 14.909 3.451 6.152 1.00 0.00 C ATOM 431 CG LYS A 452 15.915 4.444 5.595 1.00 0.00 C ATOM 432 CD LYS A 452 16.463 5.348 6.686 1.00 0.00 C ATOM 433 CE LYS A 452 17.520 6.301 6.149 1.00 0.00 C ATOM 434 NZ LYS A 452 16.968 7.258 5.152 1.00 0.00 N ATOM 0 H LYS A 452 13.577 4.259 4.227 1.00 0.00 H new ATOM 0 HA LYS A 452 15.152 1.944 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.092 3.999 6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.388 2.862 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.735 3.906 5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.441 5.050 4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.648 5.921 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.892 4.739 7.482 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.959 6.857 6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.324 5.726 5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 17.695 7.960 4.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.681 6.741 4.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 16.142 7.743 5.557 1.00 0.00 H new ATOM 448 N ASP A 453 12.169 2.000 6.040 1.00 0.00 N ATOM 449 CA ASP A 453 11.125 1.182 6.652 1.00 0.00 C ATOM 450 C ASP A 453 10.649 0.094 5.698 1.00 0.00 C ATOM 451 O ASP A 453 10.401 -1.041 6.102 1.00 0.00 O ATOM 452 CB ASP A 453 9.934 2.057 7.047 1.00 0.00 C ATOM 453 CG ASP A 453 10.171 2.861 8.306 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.175 3.605 8.368 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.336 2.771 9.236 1.00 0.00 O ATOM 0 H ASP A 453 11.889 2.964 5.859 1.00 0.00 H new ATOM 0 HA ASP A 453 11.549 0.711 7.539 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.705 2.738 6.227 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.058 1.424 7.189 1.00 0.00 H new ATOM 460 N CYS A 454 10.434 0.487 4.455 1.00 0.00 N ATOM 461 CA CYS A 454 9.886 -0.395 3.437 1.00 0.00 C ATOM 462 C CYS A 454 10.835 -1.548 3.127 1.00 0.00 C ATOM 463 O CYS A 454 11.977 -1.338 2.712 1.00 0.00 O ATOM 464 CB CYS A 454 9.596 0.417 2.165 1.00 0.00 C ATOM 465 SG CYS A 454 9.082 -0.576 0.726 1.00 0.00 S ATOM 0 H CYS A 454 10.635 1.430 4.121 1.00 0.00 H new ATOM 0 HA CYS A 454 8.960 -0.828 3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.814 1.144 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.490 0.981 1.899 1.00 0.00 H new ATOM 470 N LYS A 455 10.348 -2.769 3.300 1.00 0.00 N ATOM 471 CA LYS A 455 11.119 -3.953 2.952 1.00 0.00 C ATOM 472 C LYS A 455 11.110 -4.135 1.441 1.00 0.00 C ATOM 473 O LYS A 455 10.047 -4.164 0.825 1.00 0.00 O ATOM 474 CB LYS A 455 10.543 -5.195 3.630 1.00 0.00 C ATOM 475 CG LYS A 455 10.611 -5.147 5.146 1.00 0.00 C ATOM 476 CD LYS A 455 9.997 -6.391 5.767 1.00 0.00 C ATOM 477 CE LYS A 455 10.139 -6.388 7.280 1.00 0.00 C ATOM 478 NZ LYS A 455 11.560 -6.464 7.710 1.00 0.00 N ATOM 0 H LYS A 455 9.422 -2.965 3.680 1.00 0.00 H new ATOM 0 HA LYS A 455 12.143 -3.820 3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.504 -5.316 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.083 -6.074 3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.650 -5.055 5.463 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.088 -4.262 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 455 8.942 -6.449 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.479 -7.279 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 455 9.687 -5.482 7.684 1.00 0.00 H new ATOM 0 HE3 LYS A 455 9.589 -7.232 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 11.604 -6.697 8.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 12.049 -7.201 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 12.022 -5.547 7.545 1.00 0.00 H new ATOM 492 N SER A 456 12.289 -4.170 0.843 1.00 0.00 N ATOM 493 CA SER A 456 12.405 -4.222 -0.608 1.00 0.00 C ATOM 494 C SER A 456 11.917 -5.553 -1.195 1.00 0.00 C ATOM 495 O SER A 456 11.124 -5.549 -2.135 1.00 0.00 O ATOM 496 CB SER A 456 13.846 -3.929 -1.035 1.00 0.00 C ATOM 497 OG SER A 456 14.301 -2.703 -0.478 1.00 0.00 O ATOM 0 H SER A 456 13.181 -4.163 1.338 1.00 0.00 H new ATOM 0 HA SER A 456 11.750 -3.450 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.497 -4.742 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.905 -3.883 -2.122 1.00 0.00 H new ATOM 0 HG SER A 456 15.224 -2.537 -0.763 1.00 0.00 H new ATOM 503 N PRO A 457 12.368 -6.715 -0.688 1.00 0.00 N ATOM 504 CA PRO A 457 11.907 -8.002 -1.212 1.00 0.00 C ATOM 505 C PRO A 457 10.418 -8.197 -0.948 1.00 0.00 C ATOM 506 O PRO A 457 9.687 -8.744 -1.777 1.00 0.00 O ATOM 507 CB PRO A 457 12.734 -9.040 -0.443 1.00 0.00 C ATOM 508 CG PRO A 457 13.858 -8.274 0.167 1.00 0.00 C ATOM 509 CD PRO A 457 13.331 -6.893 0.412 1.00 0.00 C ATOM 0 HA PRO A 457 12.035 -8.080 -2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.134 -9.533 0.321 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.105 -9.819 -1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 457 14.186 -8.737 1.097 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.721 -8.250 -0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.852 -6.809 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.124 -6.146 0.381 1.00 0.00 H new ATOM 517 N ASP A 458 9.982 -7.739 0.217 1.00 0.00 N ATOM 518 CA ASP A 458 8.591 -7.864 0.629 1.00 0.00 C ATOM 519 C ASP A 458 7.685 -6.933 -0.178 1.00 0.00 C ATOM 520 O ASP A 458 6.556 -7.299 -0.505 1.00 0.00 O ATOM 521 CB ASP A 458 8.463 -7.561 2.128 1.00 0.00 C ATOM 522 CG ASP A 458 7.180 -8.100 2.744 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.087 -7.567 2.463 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.260 -9.077 3.518 1.00 0.00 O ATOM 0 H ASP A 458 10.579 -7.273 0.900 1.00 0.00 H new ATOM 0 HA ASP A 458 8.270 -8.888 0.438 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.317 -7.989 2.652 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.505 -6.482 2.278 1.00 0.00 H new ATOM 529 N CYS A 459 8.152 -5.713 -0.455 1.00 0.00 N ATOM 530 CA CYS A 459 7.306 -4.720 -1.106 1.00 0.00 C ATOM 531 C CYS A 459 8.061 -3.933 -2.170 1.00 0.00 C ATOM 532 O CYS A 459 9.226 -3.581 -1.996 1.00 0.00 O ATOM 533 CB CYS A 459 6.739 -3.771 -0.058 1.00 0.00 C ATOM 534 SG CYS A 459 5.887 -4.625 1.309 1.00 0.00 S ATOM 0 H CYS A 459 9.098 -5.396 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 459 6.496 -5.248 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.549 -3.167 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.041 -3.086 -0.539 1.00 0.00 H new ATOM 539 N LYS A 460 7.382 -3.669 -3.278 1.00 0.00 N ATOM 540 CA LYS A 460 7.970 -2.961 -4.406 1.00 0.00 C ATOM 541 C LYS A 460 8.193 -1.482 -4.092 1.00 0.00 C ATOM 542 O LYS A 460 7.290 -0.793 -3.613 1.00 0.00 O ATOM 543 CB LYS A 460 7.060 -3.106 -5.629 1.00 0.00 C ATOM 544 CG LYS A 460 7.602 -2.455 -6.891 1.00 0.00 C ATOM 545 CD LYS A 460 6.686 -2.702 -8.079 1.00 0.00 C ATOM 546 CE LYS A 460 7.268 -2.140 -9.364 1.00 0.00 C ATOM 547 NZ LYS A 460 8.556 -2.790 -9.723 1.00 0.00 N ATOM 0 H LYS A 460 6.409 -3.940 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 460 8.944 -3.403 -4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.896 -4.166 -5.822 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.088 -2.670 -5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.712 -1.382 -6.731 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.595 -2.848 -7.107 1.00 0.00 H new ATOM 0 HD2 LYS A 460 6.519 -3.773 -8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 460 5.714 -2.246 -7.890 1.00 0.00 H new ATOM 0 HE2 LYS A 460 6.554 -2.277 -10.176 1.00 0.00 H new ATOM 0 HE3 LYS A 460 7.422 -1.067 -9.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 8.800 -2.558 -10.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 9.306 -2.446 -9.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 8.464 -3.821 -9.623 1.00 0.00 H new ATOM 561 N TRP A 461 9.361 -0.979 -4.466 1.00 0.00 N ATOM 562 CA TRP A 461 9.660 0.437 -4.340 1.00 0.00 C ATOM 563 C TRP A 461 9.496 1.108 -5.697 1.00 0.00 C ATOM 564 O TRP A 461 10.297 0.881 -6.603 1.00 0.00 O ATOM 565 CB TRP A 461 11.089 0.644 -3.833 1.00 0.00 C ATOM 566 CG TRP A 461 11.381 2.057 -3.442 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.192 2.943 -4.093 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.877 2.746 -2.294 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.208 4.144 -3.422 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.414 4.042 -2.313 1.00 0.00 C ATOM 571 CE3 TRP A 461 10.022 2.388 -1.251 1.00 0.00 C ATOM 572 CZ2 TRP A 461 11.119 4.985 -1.330 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.731 3.323 -0.281 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.278 4.606 -0.324 1.00 0.00 C ATOM 0 H TRP A 461 10.119 -1.535 -4.861 1.00 0.00 H new ATOM 0 HA TRP A 461 8.971 0.880 -3.621 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.260 -0.005 -2.974 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.790 0.337 -4.609 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.739 2.732 -5.000 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.727 4.975 -3.705 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.596 1.397 -1.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.540 5.979 -1.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 9.067 3.057 0.528 1.00 0.00 H new ATOM 0 HH2 TRP A 461 10.031 5.313 0.454 1.00 0.00 H new ATOM 585 N GLU A 462 8.446 1.897 -5.852 1.00 0.00 N ATOM 586 CA GLU A 462 8.164 2.553 -7.122 1.00 0.00 C ATOM 587 C GLU A 462 8.986 3.839 -7.267 1.00 0.00 C ATOM 588 O GLU A 462 8.448 4.906 -7.568 1.00 0.00 O ATOM 589 CB GLU A 462 6.666 2.846 -7.240 1.00 0.00 C ATOM 590 CG GLU A 462 6.189 3.060 -8.668 1.00 0.00 C ATOM 591 CD GLU A 462 4.697 3.304 -8.748 1.00 0.00 C ATOM 592 OE1 GLU A 462 4.217 4.289 -8.147 1.00 0.00 O ATOM 593 OE2 GLU A 462 3.995 2.508 -9.407 1.00 0.00 O ATOM 0 H GLU A 462 7.772 2.100 -5.114 1.00 0.00 H new ATOM 0 HA GLU A 462 8.452 1.882 -7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.109 2.018 -6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.432 3.734 -6.653 1.00 0.00 H new ATOM 0 HG2 GLU A 462 6.717 3.910 -9.101 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.444 2.187 -9.268 1.00 0.00 H new ATOM 600 N GLY A 463 10.295 3.717 -7.043 1.00 0.00 N ATOM 601 CA GLY A 463 11.210 4.841 -7.186 1.00 0.00 C ATOM 602 C GLY A 463 10.817 6.059 -6.365 1.00 0.00 C ATOM 603 O GLY A 463 11.110 7.193 -6.749 1.00 0.00 O ATOM 0 H GLY A 463 10.743 2.845 -6.761 1.00 0.00 H new ATOM 0 HA2 GLY A 463 12.210 4.523 -6.892 1.00 0.00 H new ATOM 0 HA3 GLY A 463 11.262 5.124 -8.237 1.00 0.00 H new ATOM 607 N GLY A 464 10.193 5.827 -5.218 1.00 0.00 N ATOM 608 CA GLY A 464 9.797 6.924 -4.357 1.00 0.00 C ATOM 609 C GLY A 464 8.738 6.504 -3.364 1.00 0.00 C ATOM 610 O GLY A 464 8.768 6.899 -2.198 1.00 0.00 O ATOM 0 H GLY A 464 9.954 4.899 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.669 7.299 -3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.419 7.746 -4.966 1.00 0.00 H new ATOM 614 N THR A 465 7.795 5.706 -3.825 1.00 0.00 N ATOM 615 CA THR A 465 6.729 5.231 -2.967 1.00 0.00 C ATOM 616 C THR A 465 6.804 3.716 -2.797 1.00 0.00 C ATOM 617 O THR A 465 6.970 2.970 -3.767 1.00 0.00 O ATOM 618 CB THR A 465 5.336 5.638 -3.513 1.00 0.00 C ATOM 619 OG1 THR A 465 4.306 5.234 -2.601 1.00 0.00 O ATOM 620 CG2 THR A 465 5.066 5.028 -4.884 1.00 0.00 C ATOM 0 H THR A 465 7.746 5.374 -4.788 1.00 0.00 H new ATOM 0 HA THR A 465 6.862 5.701 -1.993 1.00 0.00 H new ATOM 0 HB THR A 465 5.333 6.723 -3.615 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.432 5.498 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.080 5.337 -5.232 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.823 5.369 -5.590 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.101 3.941 -4.812 1.00 0.00 H new ATOM 628 N CYS A 466 6.660 3.269 -1.566 1.00 0.00 N ATOM 629 CA CYS A 466 6.595 1.852 -1.276 1.00 0.00 C ATOM 630 C CYS A 466 5.183 1.374 -1.528 1.00 0.00 C ATOM 631 O CYS A 466 4.226 2.125 -1.315 1.00 0.00 O ATOM 632 CB CYS A 466 6.998 1.566 0.170 1.00 0.00 C ATOM 633 SG CYS A 466 7.093 -0.205 0.581 1.00 0.00 S ATOM 0 H CYS A 466 6.585 3.871 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 466 7.293 1.321 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.968 2.025 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.281 2.044 0.837 1.00 0.00 H new ATOM 638 N LYS A 467 5.050 0.195 -2.099 1.00 0.00 N ATOM 639 CA LYS A 467 3.744 -0.288 -2.488 1.00 0.00 C ATOM 640 C LYS A 467 3.657 -1.794 -2.360 1.00 0.00 C ATOM 641 O LYS A 467 4.644 -2.512 -2.535 1.00 0.00 O ATOM 642 CB LYS A 467 3.432 0.152 -3.916 1.00 0.00 C ATOM 643 CG LYS A 467 4.424 -0.356 -4.944 1.00 0.00 C ATOM 644 CD LYS A 467 4.401 0.485 -6.205 1.00 0.00 C ATOM 645 CE LYS A 467 3.234 0.147 -7.124 1.00 0.00 C ATOM 646 NZ LYS A 467 1.917 0.549 -6.563 1.00 0.00 N ATOM 0 H LYS A 467 5.822 -0.440 -2.302 1.00 0.00 H new ATOM 0 HA LYS A 467 3.002 0.143 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.435 -0.197 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.410 1.241 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.427 -0.347 -4.518 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.193 -1.392 -5.193 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.348 1.539 -5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.336 0.343 -6.747 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.380 0.642 -8.084 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.229 -0.926 -7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.297 0.876 -7.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 1.479 -0.266 -6.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.052 1.318 -5.876 1.00 0.00 H new ATOM 660 N ASP A 468 2.470 -2.253 -2.026 1.00 0.00 N ATOM 661 CA ASP A 468 2.207 -3.668 -1.848 1.00 0.00 C ATOM 662 C ASP A 468 1.905 -4.312 -3.191 1.00 0.00 C ATOM 663 O ASP A 468 2.221 -5.504 -3.367 1.00 0.00 O ATOM 664 CB ASP A 468 1.039 -3.871 -0.880 1.00 0.00 C ATOM 665 CG ASP A 468 1.396 -3.498 0.545 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.090 -4.291 1.212 1.00 0.00 O ATOM 667 OD2 ASP A 468 1.004 -2.396 0.997 1.00 0.00 O ATOM 668 OXT ASP A 468 1.378 -3.610 -4.085 1.00 0.00 O ATOM 0 H ASP A 468 1.658 -1.656 -1.870 1.00 0.00 H new ATOM 0 HA ASP A 468 3.092 -4.143 -1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 468 0.191 -3.270 -1.208 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.722 -4.914 -0.911 1.00 0.00 H new