USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 422 CYS SG : rot 161:sc= -0.161 USER MOD Set 1.2: A 425 CYS SG : rot 107:sc= -1.41! USER MOD Set 1.3: A 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 440 HIS :FLIP no HE2:sc= -4.04 F(o=-11!,f=-10) USER MOD Set 1.5: A 444 HIS : no HE2:sc= -4.38! C(o=-10!,f=-18!) USER MOD Single : A 419 CYS SG : rot 180:sc= 0 USER MOD Single : A 421 ASN : amide:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 432 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 434 LYS NZ :NH3+ -154:sc= -0.0104 (180deg=-0.518) USER MOD Single : A 435 GLN : amide:sc= -1.2 K(o=-1.2,f=-7!) USER MOD Single : A 443 CYS SG : rot 180:sc= 0 USER MOD Single : A 445 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 458 N CYS A 419 9.219 2.210 -2.707 1.00 0.00 N ATOM 459 CA CYS A 419 8.249 2.696 -1.734 1.00 0.00 C ATOM 460 C CYS A 419 6.860 2.781 -2.358 1.00 0.00 C ATOM 461 O CYS A 419 6.713 2.697 -3.578 1.00 0.00 O ATOM 462 CB CYS A 419 8.666 4.068 -1.199 1.00 0.00 C ATOM 463 SG CYS A 419 10.340 4.117 -0.515 1.00 0.00 S ATOM 0 HA CYS A 419 8.218 1.990 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 419 8.593 4.798 -2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 419 7.960 4.375 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 419 10.601 5.318 -0.091 1.00 0.00 H new ATOM 469 N PHE A 420 5.845 2.943 -1.518 1.00 0.00 N ATOM 470 CA PHE A 420 4.471 3.032 -1.998 1.00 0.00 C ATOM 471 C PHE A 420 3.697 4.120 -1.262 1.00 0.00 C ATOM 472 O PHE A 420 4.005 4.450 -0.117 1.00 0.00 O ATOM 473 CB PHE A 420 3.765 1.686 -1.829 1.00 0.00 C ATOM 474 CG PHE A 420 4.470 0.552 -2.516 1.00 0.00 C ATOM 475 CD1 PHE A 420 4.507 0.481 -3.898 1.00 0.00 C ATOM 476 CD2 PHE A 420 5.096 -0.441 -1.779 1.00 0.00 C ATOM 477 CE1 PHE A 420 5.155 -0.560 -4.534 1.00 0.00 C ATOM 478 CE2 PHE A 420 5.746 -1.484 -2.409 1.00 0.00 C ATOM 479 CZ PHE A 420 5.775 -1.544 -3.789 1.00 0.00 C ATOM 0 H PHE A 420 5.946 3.015 -0.506 1.00 0.00 H new ATOM 0 HA PHE A 420 4.502 3.293 -3.056 1.00 0.00 H new ATOM 0 HB2 PHE A 420 3.679 1.460 -0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 420 2.751 1.764 -2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 420 4.024 1.248 -4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 420 5.075 -0.399 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 420 5.177 -0.604 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 420 6.231 -2.251 -1.824 1.00 0.00 H new ATOM 0 HZ PHE A 420 6.282 -2.359 -4.284 1.00 0.00 H new ATOM 489 N ASN A 421 2.687 4.667 -1.929 1.00 0.00 N ATOM 490 CA ASN A 421 1.859 5.717 -1.343 1.00 0.00 C ATOM 491 C ASN A 421 0.393 5.514 -1.710 1.00 0.00 C ATOM 492 O ASN A 421 0.013 5.636 -2.874 1.00 0.00 O ATOM 493 CB ASN A 421 2.332 7.093 -1.816 1.00 0.00 C ATOM 494 CG ASN A 421 1.554 8.224 -1.173 1.00 0.00 C ATOM 495 OD1 ASN A 421 1.069 9.126 -1.856 1.00 0.00 O ATOM 496 ND2 ASN A 421 1.430 8.183 0.149 1.00 0.00 N ATOM 0 H ASN A 421 2.421 4.401 -2.877 1.00 0.00 H new ATOM 0 HA ASN A 421 1.956 5.663 -0.259 1.00 0.00 H new ATOM 0 HB2 ASN A 421 3.391 7.208 -1.587 1.00 0.00 H new ATOM 0 HB3 ASN A 421 2.231 7.156 -2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 421 0.917 8.918 0.636 1.00 0.00 H new ATOM 0 HD22 ASN A 421 1.848 7.417 0.677 1.00 0.00 H new ATOM 503 N CYS A 422 -0.429 5.203 -0.711 1.00 0.00 N ATOM 504 CA CYS A 422 -1.853 4.984 -0.938 1.00 0.00 C ATOM 505 C CYS A 422 -2.596 6.313 -1.076 1.00 0.00 C ATOM 506 O CYS A 422 -2.708 7.069 -0.112 1.00 0.00 O ATOM 507 CB CYS A 422 -2.455 4.178 0.216 1.00 0.00 C ATOM 508 SG CYS A 422 -4.203 3.765 -0.005 1.00 0.00 S ATOM 0 H CYS A 422 -0.134 5.097 0.260 1.00 0.00 H new ATOM 0 HA CYS A 422 -1.963 4.425 -1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 422 -1.887 3.255 0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 422 -2.341 4.745 1.140 1.00 0.00 H new ATOM 0 HG CYS A 422 -4.515 2.770 0.771 1.00 0.00 H new ATOM 513 N PRO A 423 -3.121 6.620 -2.278 1.00 0.00 N ATOM 514 CA PRO A 423 -3.858 7.862 -2.523 1.00 0.00 C ATOM 515 C PRO A 423 -5.264 7.825 -1.931 1.00 0.00 C ATOM 516 O PRO A 423 -5.996 8.814 -1.987 1.00 0.00 O ATOM 517 CB PRO A 423 -3.927 7.958 -4.057 1.00 0.00 C ATOM 518 CG PRO A 423 -3.104 6.825 -4.582 1.00 0.00 C ATOM 519 CD PRO A 423 -3.048 5.797 -3.489 1.00 0.00 C ATOM 0 HA PRO A 423 -3.369 8.717 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 423 -4.957 7.886 -4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 423 -3.539 8.915 -4.405 1.00 0.00 H new ATOM 0 HG2 PRO A 423 -3.550 6.407 -5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 423 -2.103 7.163 -4.848 1.00 0.00 H new ATOM 0 HD2 PRO A 423 -3.877 5.092 -3.552 1.00 0.00 H new ATOM 0 HD3 PRO A 423 -2.129 5.212 -3.528 1.00 0.00 H new ATOM 527 N ILE A 424 -5.638 6.681 -1.370 1.00 0.00 N ATOM 528 CA ILE A 424 -6.954 6.515 -0.775 1.00 0.00 C ATOM 529 C ILE A 424 -6.918 6.770 0.731 1.00 0.00 C ATOM 530 O ILE A 424 -7.908 7.206 1.319 1.00 0.00 O ATOM 531 CB ILE A 424 -7.501 5.097 -1.039 1.00 0.00 C ATOM 532 CG1 ILE A 424 -7.740 4.891 -2.536 1.00 0.00 C ATOM 533 CG2 ILE A 424 -8.782 4.859 -0.255 1.00 0.00 C ATOM 534 CD1 ILE A 424 -7.526 3.464 -2.992 1.00 0.00 C ATOM 0 H ILE A 424 -5.044 5.853 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 424 -7.613 7.248 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 424 -6.759 4.373 -0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 424 -8.759 5.192 -2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 424 -7.073 5.547 -3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 424 -9.150 3.853 -0.456 1.00 0.00 H new ATOM 0 HG22 ILE A 424 -8.581 4.965 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 424 -9.534 5.588 -0.557 1.00 0.00 H new ATOM 0 HD11 ILE A 424 -7.713 3.392 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 424 -6.499 3.165 -2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 424 -8.212 2.805 -2.459 1.00 0.00 H new ATOM 546 N CYS A 425 -5.780 6.484 1.351 1.00 0.00 N ATOM 547 CA CYS A 425 -5.626 6.670 2.790 1.00 0.00 C ATOM 548 C CYS A 425 -4.451 7.591 3.122 1.00 0.00 C ATOM 549 O CYS A 425 -4.294 8.018 4.266 1.00 0.00 O ATOM 550 CB CYS A 425 -5.440 5.317 3.471 1.00 0.00 C ATOM 551 SG CYS A 425 -6.739 4.126 3.077 1.00 0.00 S ATOM 0 H CYS A 425 -4.950 6.123 0.881 1.00 0.00 H new ATOM 0 HA CYS A 425 -6.533 7.146 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 425 -4.476 4.901 3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 425 -5.408 5.464 4.551 1.00 0.00 H new ATOM 0 HG CYS A 425 -6.267 3.220 2.273 1.00 0.00 H new ATOM 556 N ASP A 426 -3.627 7.895 2.122 1.00 0.00 N ATOM 557 CA ASP A 426 -2.471 8.763 2.319 1.00 0.00 C ATOM 558 C ASP A 426 -1.430 8.089 3.210 1.00 0.00 C ATOM 559 O ASP A 426 -0.772 8.746 4.017 1.00 0.00 O ATOM 560 CB ASP A 426 -2.902 10.099 2.932 1.00 0.00 C ATOM 561 CG ASP A 426 -2.411 11.288 2.130 1.00 0.00 C ATOM 562 OD1 ASP A 426 -1.194 11.566 2.165 1.00 0.00 O ATOM 563 OD2 ASP A 426 -3.244 11.943 1.469 1.00 0.00 O ATOM 0 H ASP A 426 -3.739 7.553 1.168 1.00 0.00 H new ATOM 0 HA ASP A 426 -2.021 8.952 1.344 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.990 10.132 2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.520 10.168 3.950 1.00 0.00 H new ATOM 568 N LYS A 427 -1.289 6.777 3.057 1.00 0.00 N ATOM 569 CA LYS A 427 -0.329 6.014 3.846 1.00 0.00 C ATOM 570 C LYS A 427 0.820 5.517 2.972 1.00 0.00 C ATOM 571 O LYS A 427 0.607 5.079 1.842 1.00 0.00 O ATOM 572 CB LYS A 427 -1.020 4.828 4.521 1.00 0.00 C ATOM 573 CG LYS A 427 -2.209 5.227 5.382 1.00 0.00 C ATOM 574 CD LYS A 427 -2.265 4.415 6.667 1.00 0.00 C ATOM 575 CE LYS A 427 -3.675 4.364 7.235 1.00 0.00 C ATOM 576 NZ LYS A 427 -4.071 2.981 7.615 1.00 0.00 N ATOM 0 H LYS A 427 -1.827 6.220 2.394 1.00 0.00 H new ATOM 0 HA LYS A 427 0.079 6.673 4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 427 -1.355 4.129 3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 427 -0.295 4.299 5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 427 -2.145 6.288 5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 427 -3.131 5.083 4.819 1.00 0.00 H new ATOM 0 HD2 LYS A 427 -1.913 3.402 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 427 -1.591 4.851 7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 427 -3.738 5.013 8.109 1.00 0.00 H new ATOM 0 HE3 LYS A 427 -4.377 4.753 6.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 427 -5.038 2.990 7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 427 -4.036 2.367 6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 427 -3.416 2.618 8.337 1.00 0.00 H new ATOM 590 N ILE A 428 2.035 5.589 3.504 1.00 0.00 N ATOM 591 CA ILE A 428 3.216 5.147 2.773 1.00 0.00 C ATOM 592 C ILE A 428 3.619 3.734 3.184 1.00 0.00 C ATOM 593 O ILE A 428 3.577 3.385 4.363 1.00 0.00 O ATOM 594 CB ILE A 428 4.409 6.097 3.003 1.00 0.00 C ATOM 595 CG1 ILE A 428 3.991 7.550 2.765 1.00 0.00 C ATOM 596 CG2 ILE A 428 5.571 5.719 2.096 1.00 0.00 C ATOM 597 CD1 ILE A 428 4.500 8.506 3.821 1.00 0.00 C ATOM 0 H ILE A 428 2.228 5.949 4.439 1.00 0.00 H new ATOM 0 HA ILE A 428 2.954 5.155 1.715 1.00 0.00 H new ATOM 0 HB ILE A 428 4.734 5.999 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 428 4.358 7.870 1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 428 2.903 7.606 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 428 6.405 6.399 2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 428 5.884 4.698 2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 428 5.257 5.789 1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 428 4.166 9.517 3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 428 4.112 8.211 4.796 1.00 0.00 H new ATOM 0 HD13 ILE A 428 5.590 8.480 3.841 1.00 0.00 H new ATOM 609 N PHE A 429 4.008 2.926 2.203 1.00 0.00 N ATOM 610 CA PHE A 429 4.417 1.549 2.466 1.00 0.00 C ATOM 611 C PHE A 429 5.741 1.227 1.770 1.00 0.00 C ATOM 612 O PHE A 429 5.842 1.316 0.547 1.00 0.00 O ATOM 613 CB PHE A 429 3.337 0.574 1.993 1.00 0.00 C ATOM 614 CG PHE A 429 1.993 0.800 2.626 1.00 0.00 C ATOM 615 CD1 PHE A 429 1.730 0.335 3.905 1.00 0.00 C ATOM 616 CD2 PHE A 429 0.992 1.471 1.941 1.00 0.00 C ATOM 617 CE1 PHE A 429 0.494 0.536 4.489 1.00 0.00 C ATOM 618 CE2 PHE A 429 -0.246 1.674 2.520 1.00 0.00 C ATOM 619 CZ PHE A 429 -0.495 1.206 3.795 1.00 0.00 C ATOM 0 H PHE A 429 4.049 3.199 1.221 1.00 0.00 H new ATOM 0 HA PHE A 429 4.554 1.441 3.542 1.00 0.00 H new ATOM 0 HB2 PHE A 429 3.236 0.656 0.911 1.00 0.00 H new ATOM 0 HB3 PHE A 429 3.662 -0.444 2.207 1.00 0.00 H new ATOM 0 HD1 PHE A 429 2.500 -0.190 4.451 1.00 0.00 H new ATOM 0 HD2 PHE A 429 1.182 1.839 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 429 0.301 0.170 5.487 1.00 0.00 H new ATOM 0 HE2 PHE A 429 -1.018 2.198 1.976 1.00 0.00 H new ATOM 0 HZ PHE A 429 -1.462 1.364 4.249 1.00 0.00 H new ATOM 629 N PRO A 430 6.775 0.839 2.540 1.00 0.00 N ATOM 630 CA PRO A 430 8.089 0.496 1.982 1.00 0.00 C ATOM 631 C PRO A 430 8.021 -0.726 1.071 1.00 0.00 C ATOM 632 O PRO A 430 7.095 -1.531 1.167 1.00 0.00 O ATOM 633 CB PRO A 430 8.949 0.201 3.215 1.00 0.00 C ATOM 634 CG PRO A 430 7.977 -0.119 4.297 1.00 0.00 C ATOM 635 CD PRO A 430 6.748 0.694 4.007 1.00 0.00 C ATOM 0 HA PRO A 430 8.488 1.298 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 430 9.626 -0.634 3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 430 9.566 1.060 3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 430 7.745 -1.184 4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 430 8.387 0.130 5.276 1.00 0.00 H new ATOM 0 HD2 PRO A 430 5.843 0.189 4.345 1.00 0.00 H new ATOM 0 HD3 PRO A 430 6.779 1.662 4.507 1.00 0.00 H new ATOM 643 N ALA A 431 9.000 -0.855 0.179 1.00 0.00 N ATOM 644 CA ALA A 431 9.038 -1.976 -0.756 1.00 0.00 C ATOM 645 C ALA A 431 8.939 -3.311 -0.023 1.00 0.00 C ATOM 646 O ALA A 431 8.356 -4.267 -0.536 1.00 0.00 O ATOM 647 CB ALA A 431 10.310 -1.925 -1.589 1.00 0.00 C ATOM 0 H ALA A 431 9.775 -0.199 0.084 1.00 0.00 H new ATOM 0 HA ALA A 431 8.177 -1.891 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 431 10.325 -2.766 -2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 431 10.340 -0.992 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 431 11.178 -1.980 -0.932 1.00 0.00 H new ATOM 653 N THR A 432 9.493 -3.368 1.184 1.00 0.00 N ATOM 654 CA THR A 432 9.446 -4.585 1.986 1.00 0.00 C ATOM 655 C THR A 432 8.030 -4.827 2.493 1.00 0.00 C ATOM 656 O THR A 432 7.635 -5.965 2.748 1.00 0.00 O ATOM 657 CB THR A 432 10.417 -4.490 3.163 1.00 0.00 C ATOM 658 OG1 THR A 432 10.396 -3.191 3.727 1.00 0.00 O ATOM 659 CG2 THR A 432 11.848 -4.804 2.786 1.00 0.00 C ATOM 0 H THR A 432 9.978 -2.588 1.627 1.00 0.00 H new ATOM 0 HA THR A 432 9.744 -5.424 1.357 1.00 0.00 H new ATOM 0 HB THR A 432 10.075 -5.237 3.879 1.00 0.00 H new ATOM 0 HG1 THR A 432 11.022 -3.151 4.480 1.00 0.00 H new ATOM 0 HG21 THR A 432 12.484 -4.718 3.667 1.00 0.00 H new ATOM 0 HG22 THR A 432 11.907 -5.819 2.394 1.00 0.00 H new ATOM 0 HG23 THR A 432 12.186 -4.101 2.025 1.00 0.00 H new ATOM 667 N GLU A 433 7.265 -3.747 2.620 1.00 0.00 N ATOM 668 CA GLU A 433 5.886 -3.840 3.079 1.00 0.00 C ATOM 669 C GLU A 433 4.930 -3.957 1.895 1.00 0.00 C ATOM 670 O GLU A 433 3.724 -3.760 2.040 1.00 0.00 O ATOM 671 CB GLU A 433 5.523 -2.619 3.926 1.00 0.00 C ATOM 672 CG GLU A 433 5.886 -2.764 5.397 1.00 0.00 C ATOM 673 CD GLU A 433 7.317 -3.222 5.606 1.00 0.00 C ATOM 674 OE1 GLU A 433 7.639 -4.362 5.211 1.00 0.00 O ATOM 675 OE2 GLU A 433 8.114 -2.440 6.164 1.00 0.00 O ATOM 0 H GLU A 433 7.578 -2.799 2.411 1.00 0.00 H new ATOM 0 HA GLU A 433 5.791 -4.736 3.692 1.00 0.00 H new ATOM 0 HB2 GLU A 433 6.030 -1.743 3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 433 4.452 -2.435 3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 433 5.738 -1.808 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 433 5.209 -3.478 5.865 1.00 0.00 H new ATOM 682 N LYS A 434 5.473 -4.283 0.721 1.00 0.00 N ATOM 683 CA LYS A 434 4.661 -4.430 -0.481 1.00 0.00 C ATOM 684 C LYS A 434 3.538 -5.430 -0.243 1.00 0.00 C ATOM 685 O LYS A 434 2.444 -5.293 -0.786 1.00 0.00 O ATOM 686 CB LYS A 434 5.528 -4.883 -1.657 1.00 0.00 C ATOM 687 CG LYS A 434 4.819 -4.808 -3.000 1.00 0.00 C ATOM 688 CD LYS A 434 5.562 -5.594 -4.068 1.00 0.00 C ATOM 689 CE LYS A 434 5.503 -4.894 -5.415 1.00 0.00 C ATOM 690 NZ LYS A 434 4.129 -4.418 -5.735 1.00 0.00 N ATOM 0 H LYS A 434 6.469 -4.449 0.580 1.00 0.00 H new ATOM 0 HA LYS A 434 4.222 -3.462 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 434 6.426 -4.266 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 434 5.853 -5.909 -1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 434 3.806 -5.197 -2.900 1.00 0.00 H new ATOM 0 HG3 LYS A 434 4.731 -3.766 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 434 6.602 -5.723 -3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 434 5.129 -6.591 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 434 6.189 -4.047 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 434 5.841 -5.577 -6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 4.014 -4.358 -6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 3.431 -5.085 -5.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 3.981 -3.478 -5.315 1.00 0.00 H new ATOM 704 N GLN A 435 3.817 -6.429 0.587 1.00 0.00 N ATOM 705 CA GLN A 435 2.826 -7.446 0.913 1.00 0.00 C ATOM 706 C GLN A 435 1.660 -6.808 1.664 1.00 0.00 C ATOM 707 O GLN A 435 0.491 -6.985 1.301 1.00 0.00 O ATOM 708 CB GLN A 435 3.460 -8.552 1.765 1.00 0.00 C ATOM 709 CG GLN A 435 4.882 -8.912 1.350 1.00 0.00 C ATOM 710 CD GLN A 435 4.998 -9.211 -0.133 1.00 0.00 C ATOM 711 OE1 GLN A 435 4.796 -8.333 -0.972 1.00 0.00 O ATOM 712 NE2 GLN A 435 5.326 -10.454 -0.463 1.00 0.00 N ATOM 0 H GLN A 435 4.719 -6.556 1.045 1.00 0.00 H new ATOM 0 HA GLN A 435 2.456 -7.889 -0.012 1.00 0.00 H new ATOM 0 HB2 GLN A 435 3.465 -8.236 2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 435 2.838 -9.445 1.706 1.00 0.00 H new ATOM 0 HG2 GLN A 435 5.550 -8.089 1.605 1.00 0.00 H new ATOM 0 HG3 GLN A 435 5.214 -9.780 1.919 1.00 0.00 H new ATOM 0 HE21 GLN A 435 5.484 -11.150 0.265 1.00 0.00 H new ATOM 0 HE22 GLN A 435 5.420 -10.713 -1.445 1.00 0.00 H new ATOM 721 N ILE A 436 1.992 -6.037 2.695 1.00 0.00 N ATOM 722 CA ILE A 436 0.986 -5.345 3.484 1.00 0.00 C ATOM 723 C ILE A 436 0.345 -4.246 2.653 1.00 0.00 C ATOM 724 O ILE A 436 -0.845 -3.962 2.785 1.00 0.00 O ATOM 725 CB ILE A 436 1.589 -4.730 4.763 1.00 0.00 C ATOM 726 CG1 ILE A 436 2.355 -5.792 5.553 1.00 0.00 C ATOM 727 CG2 ILE A 436 0.496 -4.111 5.622 1.00 0.00 C ATOM 728 CD1 ILE A 436 3.518 -5.236 6.343 1.00 0.00 C ATOM 0 H ILE A 436 2.952 -5.877 3.002 1.00 0.00 H new ATOM 0 HA ILE A 436 0.235 -6.078 3.779 1.00 0.00 H new ATOM 0 HB ILE A 436 2.286 -3.943 4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 436 1.668 -6.291 6.236 1.00 0.00 H new ATOM 0 HG13 ILE A 436 2.725 -6.550 4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 436 0.939 -3.682 6.521 1.00 0.00 H new ATOM 0 HG22 ILE A 436 -0.011 -3.328 5.058 1.00 0.00 H new ATOM 0 HG23 ILE A 436 -0.224 -4.879 5.904 1.00 0.00 H new ATOM 0 HD11 ILE A 436 4.015 -6.045 6.878 1.00 0.00 H new ATOM 0 HD12 ILE A 436 4.226 -4.762 5.663 1.00 0.00 H new ATOM 0 HD13 ILE A 436 3.153 -4.499 7.058 1.00 0.00 H new ATOM 740 N PHE A 437 1.146 -3.640 1.782 1.00 0.00 N ATOM 741 CA PHE A 437 0.660 -2.584 0.910 1.00 0.00 C ATOM 742 C PHE A 437 -0.384 -3.142 -0.048 1.00 0.00 C ATOM 743 O PHE A 437 -1.450 -2.556 -0.229 1.00 0.00 O ATOM 744 CB PHE A 437 1.818 -1.964 0.123 1.00 0.00 C ATOM 745 CG PHE A 437 1.369 -0.999 -0.937 1.00 0.00 C ATOM 746 CD1 PHE A 437 0.390 -0.060 -0.661 1.00 0.00 C ATOM 747 CD2 PHE A 437 1.919 -1.036 -2.208 1.00 0.00 C ATOM 748 CE1 PHE A 437 -0.035 0.824 -1.631 1.00 0.00 C ATOM 749 CE2 PHE A 437 1.500 -0.154 -3.183 1.00 0.00 C ATOM 750 CZ PHE A 437 0.520 0.778 -2.894 1.00 0.00 C ATOM 0 H PHE A 437 2.134 -3.864 1.664 1.00 0.00 H new ATOM 0 HA PHE A 437 0.203 -1.807 1.523 1.00 0.00 H new ATOM 0 HB2 PHE A 437 2.483 -1.448 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 437 2.398 -2.760 -0.343 1.00 0.00 H new ATOM 0 HD1 PHE A 437 -0.046 -0.019 0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 437 2.684 -1.763 -2.438 1.00 0.00 H new ATOM 0 HE1 PHE A 437 -0.801 1.551 -1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 437 1.937 -0.191 -4.170 1.00 0.00 H new ATOM 0 HZ PHE A 437 0.189 1.469 -3.655 1.00 0.00 H new ATOM 760 N GLU A 438 -0.072 -4.287 -0.648 1.00 0.00 N ATOM 761 CA GLU A 438 -0.988 -4.934 -1.577 1.00 0.00 C ATOM 762 C GLU A 438 -2.303 -5.238 -0.874 1.00 0.00 C ATOM 763 O GLU A 438 -3.382 -4.987 -1.414 1.00 0.00 O ATOM 764 CB GLU A 438 -0.371 -6.222 -2.128 1.00 0.00 C ATOM 765 CG GLU A 438 -0.311 -6.266 -3.645 1.00 0.00 C ATOM 766 CD GLU A 438 -0.451 -7.673 -4.194 1.00 0.00 C ATOM 767 OE1 GLU A 438 0.562 -8.402 -4.224 1.00 0.00 O ATOM 768 OE2 GLU A 438 -1.574 -8.045 -4.594 1.00 0.00 O ATOM 0 H GLU A 438 0.807 -4.784 -0.507 1.00 0.00 H new ATOM 0 HA GLU A 438 -1.178 -4.260 -2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 438 0.638 -6.331 -1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 438 -0.949 -7.074 -1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 438 -1.104 -5.640 -4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 438 0.636 -5.842 -3.980 1.00 0.00 H new ATOM 775 N ASP A 439 -2.204 -5.758 0.344 1.00 0.00 N ATOM 776 CA ASP A 439 -3.389 -6.070 1.131 1.00 0.00 C ATOM 777 C ASP A 439 -4.116 -4.784 1.515 1.00 0.00 C ATOM 778 O ASP A 439 -5.346 -4.736 1.552 1.00 0.00 O ATOM 779 CB ASP A 439 -3.005 -6.852 2.389 1.00 0.00 C ATOM 780 CG ASP A 439 -2.575 -8.272 2.077 1.00 0.00 C ATOM 781 OD1 ASP A 439 -3.020 -8.814 1.043 1.00 0.00 O ATOM 782 OD2 ASP A 439 -1.794 -8.843 2.867 1.00 0.00 O ATOM 0 H ASP A 439 -1.320 -5.971 0.805 1.00 0.00 H new ATOM 0 HA ASP A 439 -4.055 -6.687 0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 439 -2.195 -6.334 2.902 1.00 0.00 H new ATOM 0 HB3 ASP A 439 -3.853 -6.874 3.073 1.00 0.00 H new ATOM 787 N HIS A 440 -3.338 -3.742 1.798 1.00 0.00 N ATOM 788 CA HIS A 440 -3.891 -2.448 2.182 1.00 0.00 C ATOM 789 C HIS A 440 -4.690 -1.831 1.038 1.00 0.00 C ATOM 790 O HIS A 440 -5.815 -1.372 1.234 1.00 0.00 O ATOM 791 CB HIS A 440 -2.765 -1.502 2.601 1.00 0.00 C ATOM 792 CG HIS A 440 -3.241 -0.150 3.033 1.00 0.00 C ATOM 793 ND1 HIS A 440 -3.193 1.042 2.384 1.00 0.00 N flip ATOM 794 CD2 HIS A 440 -3.835 0.102 4.248 1.00 0.00 C flip ATOM 795 CE1 HIS A 440 -3.752 2.024 3.196 1.00 0.00 C flip ATOM 796 NE2 HIS A 440 -4.123 1.410 4.301 1.00 0.00 N flip ATOM 0 H HIS A 440 -2.319 -3.770 1.768 1.00 0.00 H new ATOM 0 HA HIS A 440 -4.565 -2.603 3.024 1.00 0.00 H new ATOM 0 HB2 HIS A 440 -2.205 -1.958 3.418 1.00 0.00 H new ATOM 0 HB3 HIS A 440 -2.073 -1.384 1.767 1.00 0.00 H new ATOM 0 HD1 HIS A 440 -2.809 1.193 1.451 1.00 0.00 H new ATOM 0 HD2 HIS A 440 -4.034 -0.625 5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 440 -3.860 3.074 2.967 1.00 0.00 H new ATOM 804 N VAL A 441 -4.110 -1.828 -0.160 1.00 0.00 N ATOM 805 CA VAL A 441 -4.787 -1.271 -1.325 1.00 0.00 C ATOM 806 C VAL A 441 -5.993 -2.124 -1.701 1.00 0.00 C ATOM 807 O VAL A 441 -7.003 -1.614 -2.185 1.00 0.00 O ATOM 808 CB VAL A 441 -3.853 -1.163 -2.551 1.00 0.00 C ATOM 809 CG1 VAL A 441 -4.361 -0.101 -3.511 1.00 0.00 C ATOM 810 CG2 VAL A 441 -2.423 -0.858 -2.130 1.00 0.00 C ATOM 0 H VAL A 441 -3.180 -2.202 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 441 -5.107 -0.267 -1.047 1.00 0.00 H new ATOM 0 HB VAL A 441 -3.854 -2.127 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 441 -3.692 -0.037 -4.369 1.00 0.00 H new ATOM 0 HG12 VAL A 441 -5.362 -0.366 -3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 441 -4.393 0.863 -3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 441 -1.790 -0.788 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 441 -2.397 0.088 -1.590 1.00 0.00 H new ATOM 0 HG23 VAL A 441 -2.056 -1.655 -1.484 1.00 0.00 H new ATOM 820 N PHE A 442 -5.876 -3.428 -1.470 1.00 0.00 N ATOM 821 CA PHE A 442 -6.954 -4.359 -1.778 1.00 0.00 C ATOM 822 C PHE A 442 -8.189 -4.056 -0.937 1.00 0.00 C ATOM 823 O PHE A 442 -9.310 -4.046 -1.445 1.00 0.00 O ATOM 824 CB PHE A 442 -6.496 -5.800 -1.538 1.00 0.00 C ATOM 825 CG PHE A 442 -6.103 -6.521 -2.795 1.00 0.00 C ATOM 826 CD1 PHE A 442 -5.238 -5.935 -3.704 1.00 0.00 C ATOM 827 CD2 PHE A 442 -6.598 -7.786 -3.067 1.00 0.00 C ATOM 828 CE1 PHE A 442 -4.874 -6.595 -4.862 1.00 0.00 C ATOM 829 CE2 PHE A 442 -6.238 -8.453 -4.223 1.00 0.00 C ATOM 830 CZ PHE A 442 -5.375 -7.856 -5.121 1.00 0.00 C ATOM 0 H PHE A 442 -5.045 -3.863 -1.070 1.00 0.00 H new ATOM 0 HA PHE A 442 -7.216 -4.241 -2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 442 -5.649 -5.794 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 442 -7.299 -6.351 -1.048 1.00 0.00 H new ATOM 0 HD1 PHE A 442 -4.843 -4.950 -3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 442 -7.273 -8.257 -2.368 1.00 0.00 H new ATOM 0 HE1 PHE A 442 -4.199 -6.126 -5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 442 -6.631 -9.439 -4.424 1.00 0.00 H new ATOM 0 HZ PHE A 442 -5.092 -8.375 -6.025 1.00 0.00 H new ATOM 840 N CYS A 443 -7.978 -3.805 0.353 1.00 0.00 N ATOM 841 CA CYS A 443 -9.079 -3.500 1.261 1.00 0.00 C ATOM 842 C CYS A 443 -9.907 -2.331 0.738 1.00 0.00 C ATOM 843 O CYS A 443 -11.111 -2.249 0.982 1.00 0.00 O ATOM 844 CB CYS A 443 -8.541 -3.170 2.655 1.00 0.00 C ATOM 845 SG CYS A 443 -9.743 -3.403 3.985 1.00 0.00 S ATOM 0 H CYS A 443 -7.057 -3.807 0.791 1.00 0.00 H new ATOM 0 HA CYS A 443 -9.720 -4.380 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 443 -7.670 -3.794 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 443 -8.200 -2.135 2.665 1.00 0.00 H new ATOM 0 HG CYS A 443 -9.194 -3.101 5.124 1.00 0.00 H new ATOM 851 N HIS A 444 -9.252 -1.429 0.016 1.00 0.00 N ATOM 852 CA HIS A 444 -9.921 -0.263 -0.546 1.00 0.00 C ATOM 853 C HIS A 444 -10.689 -0.633 -1.812 1.00 0.00 C ATOM 854 O HIS A 444 -11.661 0.028 -2.173 1.00 0.00 O ATOM 855 CB HIS A 444 -8.898 0.833 -0.846 1.00 0.00 C ATOM 856 CG HIS A 444 -7.901 1.023 0.253 1.00 0.00 C ATOM 857 ND1 HIS A 444 -8.208 0.911 1.591 1.00 0.00 N ATOM 858 CD2 HIS A 444 -6.576 1.313 0.196 1.00 0.00 C ATOM 859 CE1 HIS A 444 -7.087 1.129 2.289 1.00 0.00 C ATOM 860 NE2 HIS A 444 -6.067 1.376 1.490 1.00 0.00 N ATOM 0 H HIS A 444 -8.255 -1.484 -0.194 1.00 0.00 H new ATOM 0 HA HIS A 444 -10.637 0.110 0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 444 -8.371 0.587 -1.768 1.00 0.00 H new ATOM 0 HB3 HIS A 444 -9.422 1.773 -1.019 1.00 0.00 H new ATOM 0 HD1 HIS A 444 -9.127 0.699 1.981 1.00 0.00 H new ATOM 0 HD2 HIS A 444 -6.008 1.470 -0.709 1.00 0.00 H new ATOM 0 HE1 HIS A 444 -7.026 1.106 3.367 1.00 0.00 H new ATOM 868 N SER A 445 -10.249 -1.697 -2.479 1.00 0.00 N ATOM 869 CA SER A 445 -10.900 -2.154 -3.701 1.00 0.00 C ATOM 870 C SER A 445 -11.935 -3.239 -3.400 1.00 0.00 C ATOM 871 O SER A 445 -12.779 -3.552 -4.239 1.00 0.00 O ATOM 872 CB SER A 445 -9.860 -2.688 -4.688 1.00 0.00 C ATOM 873 OG SER A 445 -9.232 -1.628 -5.390 1.00 0.00 O ATOM 0 H SER A 445 -9.446 -2.257 -2.194 1.00 0.00 H new ATOM 0 HA SER A 445 -11.414 -1.302 -4.147 1.00 0.00 H new ATOM 0 HB2 SER A 445 -9.109 -3.268 -4.152 1.00 0.00 H new ATOM 0 HB3 SER A 445 -10.339 -3.364 -5.396 1.00 0.00 H new ATOM 0 HG SER A 445 -8.571 -1.995 -6.013 1.00 0.00 H new ATOM 879 N LEU A 446 -11.866 -3.808 -2.197 1.00 0.00 N ATOM 880 CA LEU A 446 -12.799 -4.852 -1.791 1.00 0.00 C ATOM 881 C LEU A 446 -12.953 -4.883 -0.275 1.00 0.00 C ATOM 882 O LEU A 446 -11.918 -4.866 0.424 1.00 0.00 O ATOM 883 CB LEU A 446 -12.330 -6.219 -2.295 1.00 0.00 C ATOM 884 CG LEU A 446 -10.820 -6.457 -2.226 1.00 0.00 C ATOM 885 CD1 LEU A 446 -10.522 -7.938 -2.056 1.00 0.00 C ATOM 886 CD2 LEU A 446 -10.137 -5.915 -3.473 1.00 0.00 C ATOM 887 OXT LEU A 446 -14.107 -4.923 0.201 1.00 0.00 O ATOM 0 H LEU A 446 -11.174 -3.562 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 446 -13.769 -4.626 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 446 -12.830 -6.994 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 446 -12.653 -6.337 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 446 -10.427 -5.925 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 446 -9.444 -8.089 -2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 446 -10.979 -8.298 -1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 446 -10.929 -8.491 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 446 -9.064 -6.093 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 446 -10.535 -6.419 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 446 -10.323 -4.844 -3.553 1.00 0.00 H new