USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 320 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 65 HIS : no HD1:sc= 0.16 K(o=0.052,f=-2.6!) USER MOD Set 1.2: A 67 SER OG : rot 180:sc= -0.107 USER MOD Set 2.1: A 31 CYS SG : rot -113:sc= 1.37 USER MOD Set 2.2: A 40 HIS : no HE2:sc= 1.3 K(o=5.3,f=-1.3!) USER MOD Set 2.3: A 56 CYS SG : rot 180:sc= 1.36 USER MOD Set 2.4: A 63 TYR OH : rot 37:sc= 1.33 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0598 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0385 (180deg=-0.277) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0339 X(o=-0.034,f=-0.0056) USER MOD Single : A 51 THR OG1 : rot 127:sc= 1.14 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= -0.251 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.582 2.063 -6.022 1.00 0.00 N ATOM 352 CA VAL A 22 -8.003 2.329 -4.656 1.00 0.00 C ATOM 353 C VAL A 22 -7.735 3.780 -4.277 1.00 0.00 C ATOM 354 O VAL A 22 -6.615 4.273 -4.415 1.00 0.00 O ATOM 355 CB VAL A 22 -7.277 1.396 -3.655 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.796 1.598 -2.241 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.415 -0.059 -4.077 1.00 0.00 C ATOM 0 HA VAL A 22 -9.075 2.137 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.218 1.656 -3.663 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.268 0.930 -1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.630 2.631 -1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.863 1.378 -2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.898 -0.696 -3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.470 -0.330 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.976 -0.194 -5.065 1.00 0.00 H new ATOM 367 N VAL A 23 -8.772 4.456 -3.814 1.00 0.00 N ATOM 368 CA VAL A 23 -8.645 5.820 -3.326 1.00 0.00 C ATOM 369 C VAL A 23 -8.308 5.798 -1.841 1.00 0.00 C ATOM 370 O VAL A 23 -9.045 5.228 -1.037 1.00 0.00 O ATOM 371 CB VAL A 23 -9.943 6.624 -3.544 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.759 8.064 -3.096 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.377 6.562 -5.003 1.00 0.00 C ATOM 0 H VAL A 23 -9.719 4.080 -3.765 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.847 6.306 -3.888 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.730 6.176 -2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.685 8.616 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.503 8.086 -2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.957 8.525 -3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.294 7.136 -5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.593 6.981 -5.634 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.554 5.524 -5.286 1.00 0.00 H new ATOM 383 N VAL A 24 -7.191 6.408 -1.484 1.00 0.00 N ATOM 384 CA VAL A 24 -6.714 6.369 -0.111 1.00 0.00 C ATOM 385 C VAL A 24 -6.418 7.764 0.420 1.00 0.00 C ATOM 386 O VAL A 24 -6.033 8.667 -0.324 1.00 0.00 O ATOM 387 CB VAL A 24 -5.448 5.492 0.032 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.786 4.017 -0.136 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.391 5.912 -0.976 1.00 0.00 C ATOM 0 H VAL A 24 -6.598 6.936 -2.124 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.517 5.927 0.479 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.048 5.637 1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.879 3.422 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.506 3.719 0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.216 3.852 -1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.508 5.284 -0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.786 5.800 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.120 6.954 -0.806 1.00 0.00 H new ATOM 399 N SER A 25 -6.621 7.927 1.715 1.00 0.00 N ATOM 400 CA SER A 25 -6.320 9.167 2.402 1.00 0.00 C ATOM 401 C SER A 25 -4.896 9.133 2.947 1.00 0.00 C ATOM 402 O SER A 25 -4.373 10.134 3.438 1.00 0.00 O ATOM 403 CB SER A 25 -7.322 9.354 3.539 1.00 0.00 C ATOM 404 OG SER A 25 -7.567 8.118 4.199 1.00 0.00 O ATOM 0 H SER A 25 -7.001 7.199 2.321 1.00 0.00 H new ATOM 0 HA SER A 25 -6.397 10.003 1.707 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.939 10.084 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.257 9.754 3.145 1.00 0.00 H new ATOM 0 HG SER A 25 -8.210 8.257 4.926 1.00 0.00 H new ATOM 410 N THR A 26 -4.273 7.967 2.850 1.00 0.00 N ATOM 411 CA THR A 26 -2.933 7.766 3.370 1.00 0.00 C ATOM 412 C THR A 26 -1.906 7.894 2.251 1.00 0.00 C ATOM 413 O THR A 26 -2.124 7.392 1.149 1.00 0.00 O ATOM 414 CB THR A 26 -2.817 6.372 4.014 1.00 0.00 C ATOM 415 OG1 THR A 26 -4.056 6.040 4.651 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.697 6.336 5.041 1.00 0.00 C ATOM 0 H THR A 26 -4.681 7.141 2.412 1.00 0.00 H new ATOM 0 HA THR A 26 -2.738 8.529 4.124 1.00 0.00 H new ATOM 0 HB THR A 26 -2.590 5.648 3.231 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.986 5.152 5.060 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.638 5.340 5.480 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.751 6.576 4.556 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.898 7.066 5.825 1.00 0.00 H new ATOM 424 N TRP A 27 -0.796 8.566 2.530 1.00 0.00 N ATOM 425 CA TRP A 27 0.252 8.745 1.540 1.00 0.00 C ATOM 426 C TRP A 27 1.133 7.504 1.468 1.00 0.00 C ATOM 427 O TRP A 27 1.552 7.089 0.390 1.00 0.00 O ATOM 428 CB TRP A 27 1.096 9.973 1.878 1.00 0.00 C ATOM 429 CG TRP A 27 0.344 11.266 1.772 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.294 11.926 2.779 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.147 12.052 0.590 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.869 13.077 2.301 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.613 13.176 0.958 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.545 11.917 -0.743 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.984 14.158 0.041 1.00 0.00 C ATOM 436 CZ3 TRP A 27 0.175 12.888 -1.652 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.582 13.998 -1.256 1.00 0.00 C ATOM 0 H TRP A 27 -0.601 8.995 3.435 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.214 8.898 0.566 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.483 9.870 2.892 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.957 10.007 1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.341 11.592 3.805 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.400 13.749 2.855 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.132 11.067 -1.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.568 15.014 0.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.474 12.790 -2.685 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.854 14.742 -1.990 1.00 0.00 H new ATOM 448 N LYS A 28 1.414 6.921 2.622 1.00 0.00 N ATOM 449 CA LYS A 28 2.175 5.683 2.681 1.00 0.00 C ATOM 450 C LYS A 28 1.224 4.500 2.768 1.00 0.00 C ATOM 451 O LYS A 28 0.507 4.343 3.757 1.00 0.00 O ATOM 452 CB LYS A 28 3.126 5.683 3.877 1.00 0.00 C ATOM 453 CG LYS A 28 4.237 6.708 3.770 1.00 0.00 C ATOM 454 CD LYS A 28 5.151 6.662 4.979 1.00 0.00 C ATOM 455 CE LYS A 28 6.269 7.687 4.870 1.00 0.00 C ATOM 456 NZ LYS A 28 5.744 9.071 4.738 1.00 0.00 N ATOM 0 H LYS A 28 1.127 7.285 3.531 1.00 0.00 H new ATOM 0 HA LYS A 28 2.773 5.600 1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.554 5.873 4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.567 4.691 3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.818 6.524 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.806 7.705 3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.571 6.849 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.579 5.664 5.076 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.906 7.624 5.752 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.893 7.452 4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.513 9.751 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.362 9.207 3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.990 9.224 5.437 1.00 0.00 H new ATOM 470 N VAL A 29 1.219 3.677 1.737 1.00 0.00 N ATOM 471 CA VAL A 29 0.283 2.580 1.650 1.00 0.00 C ATOM 472 C VAL A 29 1.005 1.240 1.653 1.00 0.00 C ATOM 473 O VAL A 29 1.975 1.032 0.918 1.00 0.00 O ATOM 474 CB VAL A 29 -0.600 2.699 0.389 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.602 3.834 0.544 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.247 2.912 -0.859 1.00 0.00 C ATOM 0 H VAL A 29 1.858 3.751 0.945 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.359 2.631 2.530 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.144 1.762 0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.216 3.903 -0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.241 3.640 1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.068 4.773 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.403 2.992 -1.730 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.827 3.829 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.924 2.068 -0.988 1.00 0.00 H new ATOM 486 N ALA A 30 0.538 0.341 2.501 1.00 0.00 N ATOM 487 CA ALA A 30 1.079 -1.003 2.556 1.00 0.00 C ATOM 488 C ALA A 30 0.327 -1.895 1.582 1.00 0.00 C ATOM 489 O ALA A 30 -0.820 -2.273 1.827 1.00 0.00 O ATOM 490 CB ALA A 30 1.001 -1.559 3.970 1.00 0.00 C ATOM 0 H ALA A 30 -0.217 0.519 3.163 1.00 0.00 H new ATOM 0 HA ALA A 30 2.130 -0.974 2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.412 -2.568 3.987 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.574 -0.922 4.644 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.040 -1.586 4.294 1.00 0.00 H new ATOM 496 N CYS A 31 0.959 -2.201 0.463 1.00 0.00 N ATOM 497 CA CYS A 31 0.330 -3.020 -0.553 1.00 0.00 C ATOM 498 C CYS A 31 0.473 -4.485 -0.188 1.00 0.00 C ATOM 499 O CYS A 31 1.528 -4.919 0.278 1.00 0.00 O ATOM 500 CB CYS A 31 0.942 -2.750 -1.924 1.00 0.00 C ATOM 501 SG CYS A 31 0.007 -3.454 -3.300 1.00 0.00 S ATOM 0 H CYS A 31 1.905 -1.895 0.237 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.729 -2.765 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.024 -1.673 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.955 -3.152 -1.944 1.00 0.00 H new ATOM 0 HG CYS A 31 0.703 -4.399 -3.859 1.00 0.00 H new ATOM 507 N ASP A 32 -0.590 -5.235 -0.413 1.00 0.00 N ATOM 508 CA ASP A 32 -0.646 -6.632 0.008 1.00 0.00 C ATOM 509 C ASP A 32 -1.045 -7.528 -1.164 1.00 0.00 C ATOM 510 O ASP A 32 -1.394 -8.694 -0.990 1.00 0.00 O ATOM 511 CB ASP A 32 -1.645 -6.779 1.164 1.00 0.00 C ATOM 512 CG ASP A 32 -1.354 -7.972 2.055 1.00 0.00 C ATOM 513 OD1 ASP A 32 -0.229 -8.058 2.589 1.00 0.00 O ATOM 514 OD2 ASP A 32 -2.261 -8.812 2.259 1.00 0.00 O ATOM 0 H ASP A 32 -1.431 -4.904 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 32 0.341 -6.943 0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.630 -5.871 1.767 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.651 -6.875 0.756 1.00 0.00 H new ATOM 519 N GLY A 33 -0.988 -6.963 -2.367 1.00 0.00 N ATOM 520 CA GLY A 33 -1.282 -7.725 -3.567 1.00 0.00 C ATOM 521 C GLY A 33 -2.765 -7.897 -3.816 1.00 0.00 C ATOM 522 O GLY A 33 -3.397 -7.073 -4.484 1.00 0.00 O ATOM 0 H GLY A 33 -0.742 -5.987 -2.532 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.831 -7.227 -4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.817 -8.708 -3.489 1.00 0.00 H new ATOM 591 N HIS A 40 1.134 -10.631 -3.279 1.00 0.00 N ATOM 592 CA HIS A 40 2.507 -10.562 -2.807 1.00 0.00 C ATOM 593 C HIS A 40 2.522 -10.141 -1.342 1.00 0.00 C ATOM 594 O HIS A 40 1.522 -9.637 -0.842 1.00 0.00 O ATOM 595 CB HIS A 40 3.327 -9.578 -3.659 1.00 0.00 C ATOM 596 CG HIS A 40 2.777 -8.182 -3.690 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.845 -7.303 -2.632 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.141 -7.517 -4.688 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.266 -6.160 -3.009 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.821 -6.237 -4.252 1.00 0.00 N ATOM 0 HA HIS A 40 2.963 -11.548 -2.901 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.347 -9.546 -3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.382 -9.957 -4.679 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.264 -7.492 -1.721 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.919 -7.919 -5.666 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.173 -5.287 -2.381 1.00 0.00 H new ATOM 608 N PRO A 41 3.647 -10.347 -0.634 1.00 0.00 N ATOM 609 CA PRO A 41 3.785 -9.930 0.767 1.00 0.00 C ATOM 610 C PRO A 41 3.683 -8.414 0.927 1.00 0.00 C ATOM 611 O PRO A 41 3.734 -7.673 -0.058 1.00 0.00 O ATOM 612 CB PRO A 41 5.186 -10.419 1.158 1.00 0.00 C ATOM 613 CG PRO A 41 5.907 -10.580 -0.131 1.00 0.00 C ATOM 614 CD PRO A 41 4.869 -11.007 -1.127 1.00 0.00 C ATOM 0 HA PRO A 41 2.993 -10.340 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.689 -9.701 1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.138 -11.361 1.704 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.380 -9.646 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.698 -11.325 -0.047 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.122 -10.685 -2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.759 -12.091 -1.156 1.00 0.00 H new ATOM 622 N ARG A 42 3.531 -7.970 2.172 1.00 0.00 N ATOM 623 CA ARG A 42 3.407 -6.552 2.491 1.00 0.00 C ATOM 624 C ARG A 42 4.593 -5.748 1.960 1.00 0.00 C ATOM 625 O ARG A 42 5.740 -5.985 2.340 1.00 0.00 O ATOM 626 CB ARG A 42 3.292 -6.363 4.010 1.00 0.00 C ATOM 627 CG ARG A 42 3.459 -4.919 4.457 1.00 0.00 C ATOM 628 CD ARG A 42 4.611 -4.772 5.441 1.00 0.00 C ATOM 629 NE ARG A 42 4.213 -5.086 6.815 1.00 0.00 N ATOM 630 CZ ARG A 42 4.743 -6.068 7.555 1.00 0.00 C ATOM 631 NH1 ARG A 42 5.610 -6.927 7.028 1.00 0.00 N ATOM 632 NH2 ARG A 42 4.381 -6.197 8.828 1.00 0.00 N ATOM 0 H ARG A 42 3.490 -8.583 2.986 1.00 0.00 H new ATOM 0 HA ARG A 42 2.504 -6.181 2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.319 -6.727 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.046 -6.977 4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.638 -4.286 3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.536 -4.571 4.920 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.427 -5.430 5.142 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.993 -3.752 5.400 1.00 0.00 H new ATOM 0 HE ARG A 42 3.480 -4.516 7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.880 -6.843 6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.006 -7.670 7.604 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.704 -5.551 9.234 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.780 -6.942 9.399 1.00 0.00 H new ATOM 646 N VAL A 43 4.301 -4.808 1.074 1.00 0.00 N ATOM 647 CA VAL A 43 5.304 -3.869 0.584 1.00 0.00 C ATOM 648 C VAL A 43 4.863 -2.450 0.929 1.00 0.00 C ATOM 649 O VAL A 43 3.676 -2.196 1.135 1.00 0.00 O ATOM 650 CB VAL A 43 5.520 -3.973 -0.946 1.00 0.00 C ATOM 651 CG1 VAL A 43 6.779 -3.234 -1.376 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.570 -5.422 -1.403 1.00 0.00 C ATOM 0 H VAL A 43 3.372 -4.673 0.676 1.00 0.00 H new ATOM 0 HA VAL A 43 6.250 -4.117 1.065 1.00 0.00 H new ATOM 0 HB VAL A 43 4.665 -3.498 -1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.904 -3.325 -2.455 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.692 -2.181 -1.108 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.644 -3.666 -0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 43 5.723 -5.458 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.393 -5.933 -0.903 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.631 -5.915 -1.153 1.00 0.00 H new ATOM 662 N TRP A 44 5.809 -1.533 0.993 1.00 0.00 N ATOM 663 CA TRP A 44 5.519 -0.166 1.371 1.00 0.00 C ATOM 664 C TRP A 44 5.637 0.769 0.179 1.00 0.00 C ATOM 665 O TRP A 44 6.712 0.917 -0.411 1.00 0.00 O ATOM 666 CB TRP A 44 6.460 0.278 2.485 1.00 0.00 C ATOM 667 CG TRP A 44 6.117 -0.312 3.820 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.730 -1.364 4.439 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.069 0.116 4.700 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.129 -1.609 5.650 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.110 -0.715 5.831 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.102 1.125 4.638 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.223 -0.570 6.894 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.223 1.268 5.695 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.289 0.425 6.810 1.00 0.00 C ATOM 0 H TRP A 44 6.791 -1.713 0.786 1.00 0.00 H new ATOM 0 HA TRP A 44 4.492 -0.123 1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.480 -0.002 2.223 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.437 1.365 2.559 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.563 -1.921 4.036 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.399 -2.340 6.308 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.043 1.779 3.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.271 -1.221 7.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.472 2.044 5.660 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.588 0.563 7.620 1.00 0.00 H new ATOM 686 N LEU A 45 4.530 1.386 -0.185 1.00 0.00 N ATOM 687 CA LEU A 45 4.515 2.341 -1.265 1.00 0.00 C ATOM 688 C LEU A 45 4.177 3.715 -0.720 1.00 0.00 C ATOM 689 O LEU A 45 3.654 3.841 0.385 1.00 0.00 O ATOM 690 CB LEU A 45 3.484 1.941 -2.315 1.00 0.00 C ATOM 691 CG LEU A 45 3.696 0.570 -2.964 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.564 0.254 -3.932 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.037 0.519 -3.680 1.00 0.00 C ATOM 0 H LEU A 45 3.624 1.238 0.259 1.00 0.00 H new ATOM 0 HA LEU A 45 5.500 2.362 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.497 1.955 -1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.479 2.697 -3.100 1.00 0.00 H new ATOM 0 HG LEU A 45 3.696 -0.184 -2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.733 -0.724 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.616 0.247 -3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.531 1.013 -4.714 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.170 -0.463 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.065 1.285 -4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.839 0.698 -2.964 1.00 0.00 H new ATOM 705 N SER A 46 4.468 4.738 -1.496 1.00 0.00 N ATOM 706 CA SER A 46 4.167 6.095 -1.092 1.00 0.00 C ATOM 707 C SER A 46 3.656 6.881 -2.282 1.00 0.00 C ATOM 708 O SER A 46 4.259 6.856 -3.353 1.00 0.00 O ATOM 709 CB SER A 46 5.411 6.768 -0.498 1.00 0.00 C ATOM 710 OG SER A 46 5.125 8.083 -0.042 1.00 0.00 O ATOM 0 H SER A 46 4.913 4.655 -2.410 1.00 0.00 H new ATOM 0 HA SER A 46 3.394 6.072 -0.324 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.789 6.169 0.330 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.199 6.806 -1.250 1.00 0.00 H new ATOM 0 HG SER A 46 5.937 8.483 0.332 1.00 0.00 H new ATOM 716 N ILE A 47 2.531 7.546 -2.096 1.00 0.00 N ATOM 717 CA ILE A 47 1.979 8.407 -3.124 1.00 0.00 C ATOM 718 C ILE A 47 2.831 9.662 -3.248 1.00 0.00 C ATOM 719 O ILE A 47 2.926 10.453 -2.307 1.00 0.00 O ATOM 720 CB ILE A 47 0.518 8.803 -2.817 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.364 7.556 -2.736 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.007 9.757 -3.879 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.807 7.858 -2.398 1.00 0.00 C ATOM 0 H ILE A 47 1.980 7.506 -1.239 1.00 0.00 H new ATOM 0 HA ILE A 47 1.985 7.853 -4.063 1.00 0.00 H new ATOM 0 HB ILE A 47 0.490 9.311 -1.853 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.325 7.031 -3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.043 6.881 -1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.038 10.027 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.608 10.657 -3.896 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.032 9.272 -4.855 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.374 6.928 -2.357 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.857 8.356 -1.430 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.231 8.508 -3.163 1.00 0.00 H new ATOM 735 N PRO A 48 3.495 9.840 -4.394 1.00 0.00 N ATOM 736 CA PRO A 48 4.334 11.007 -4.640 1.00 0.00 C ATOM 737 C PRO A 48 3.504 12.281 -4.743 1.00 0.00 C ATOM 738 O PRO A 48 2.471 12.309 -5.418 1.00 0.00 O ATOM 739 CB PRO A 48 5.016 10.701 -5.981 1.00 0.00 C ATOM 740 CG PRO A 48 4.788 9.246 -6.220 1.00 0.00 C ATOM 741 CD PRO A 48 3.494 8.918 -5.538 1.00 0.00 C ATOM 0 HA PRO A 48 5.043 11.179 -3.830 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.590 11.302 -6.784 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.081 10.930 -5.941 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.734 9.029 -7.287 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.606 8.650 -5.814 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.638 9.083 -6.192 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.456 7.876 -5.220 1.00 0.00 H new ATOM 749 N HIS A 49 3.969 13.339 -4.089 1.00 0.00 N ATOM 750 CA HIS A 49 3.277 14.627 -4.105 1.00 0.00 C ATOM 751 C HIS A 49 3.476 15.310 -5.452 1.00 0.00 C ATOM 752 O HIS A 49 2.985 16.414 -5.687 1.00 0.00 O ATOM 753 CB HIS A 49 3.790 15.534 -2.976 1.00 0.00 C ATOM 754 CG HIS A 49 3.474 15.035 -1.596 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.686 15.733 -0.708 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.861 13.910 -0.948 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.604 15.064 0.426 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.306 13.955 0.304 1.00 0.00 N ATOM 0 H HIS A 49 4.827 13.332 -3.537 1.00 0.00 H new ATOM 0 HA HIS A 49 2.213 14.448 -3.948 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.870 15.641 -3.073 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.359 16.528 -3.099 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.489 13.125 -1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.056 15.372 1.304 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.418 13.244 1.026 1.00 0.00 H new ATOM 767 N GLU A 50 4.204 14.633 -6.328 1.00 0.00 N ATOM 768 CA GLU A 50 4.502 15.141 -7.655 1.00 0.00 C ATOM 769 C GLU A 50 3.542 14.557 -8.693 1.00 0.00 C ATOM 770 O GLU A 50 3.459 15.047 -9.820 1.00 0.00 O ATOM 771 CB GLU A 50 5.948 14.789 -8.012 1.00 0.00 C ATOM 772 CG GLU A 50 6.214 13.293 -8.000 1.00 0.00 C ATOM 773 CD GLU A 50 7.687 12.954 -8.048 1.00 0.00 C ATOM 774 OE1 GLU A 50 8.303 13.108 -9.118 1.00 0.00 O ATOM 775 OE2 GLU A 50 8.232 12.521 -7.013 1.00 0.00 O ATOM 0 H GLU A 50 4.604 13.715 -6.136 1.00 0.00 H new ATOM 0 HA GLU A 50 4.376 16.224 -7.657 1.00 0.00 H new ATOM 0 HB2 GLU A 50 6.180 15.186 -9.000 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.620 15.278 -7.307 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.776 12.859 -7.101 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.713 12.834 -8.852 1.00 0.00 H new ATOM 782 N THR A 51 2.819 13.510 -8.310 1.00 0.00 N ATOM 783 CA THR A 51 1.909 12.836 -9.229 1.00 0.00 C ATOM 784 C THR A 51 0.469 12.861 -8.720 1.00 0.00 C ATOM 785 O THR A 51 -0.456 13.197 -9.460 1.00 0.00 O ATOM 786 CB THR A 51 2.340 11.372 -9.461 1.00 0.00 C ATOM 787 OG1 THR A 51 2.527 10.715 -8.201 1.00 0.00 O ATOM 788 CG2 THR A 51 3.624 11.295 -10.277 1.00 0.00 C ATOM 0 H THR A 51 2.845 13.110 -7.372 1.00 0.00 H new ATOM 0 HA THR A 51 1.955 13.381 -10.172 1.00 0.00 H new ATOM 0 HB THR A 51 1.551 10.872 -10.022 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.996 9.892 -8.179 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.900 10.251 -10.423 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.468 11.768 -11.247 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.424 11.811 -9.746 1.00 0.00 H new ATOM 796 N GLY A 52 0.281 12.494 -7.457 1.00 0.00 N ATOM 797 CA GLY A 52 -1.056 12.443 -6.892 1.00 0.00 C ATOM 798 C GLY A 52 -1.586 11.024 -6.814 1.00 0.00 C ATOM 799 O GLY A 52 -2.657 10.775 -6.260 1.00 0.00 O ATOM 0 H GLY A 52 1.029 12.231 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.045 12.881 -5.894 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.729 13.049 -7.499 1.00 0.00 H new ATOM 803 N PHE A 53 -0.828 10.088 -7.372 1.00 0.00 N ATOM 804 CA PHE A 53 -1.200 8.682 -7.356 1.00 0.00 C ATOM 805 C PHE A 53 0.044 7.825 -7.556 1.00 0.00 C ATOM 806 O PHE A 53 1.100 8.340 -7.938 1.00 0.00 O ATOM 807 CB PHE A 53 -2.239 8.375 -8.446 1.00 0.00 C ATOM 808 CG PHE A 53 -1.720 8.508 -9.851 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.570 9.754 -10.438 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.385 7.382 -10.587 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.093 9.875 -11.727 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.908 7.498 -11.877 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.763 8.745 -12.448 1.00 0.00 C ATOM 0 H PHE A 53 0.055 10.282 -7.845 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.649 8.450 -6.390 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.610 7.360 -8.303 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.089 9.045 -8.320 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.830 10.641 -9.880 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.499 6.403 -10.146 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.978 10.853 -12.171 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.648 6.613 -12.439 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.392 8.837 -13.458 1.00 0.00 H new ATOM 823 N VAL A 54 -0.078 6.530 -7.304 1.00 0.00 N ATOM 824 CA VAL A 54 1.045 5.617 -7.461 1.00 0.00 C ATOM 825 C VAL A 54 0.583 4.298 -8.079 1.00 0.00 C ATOM 826 O VAL A 54 -0.490 3.782 -7.747 1.00 0.00 O ATOM 827 CB VAL A 54 1.765 5.358 -6.110 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.831 4.711 -5.098 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.012 4.510 -6.308 1.00 0.00 C ATOM 0 H VAL A 54 -0.942 6.088 -6.990 1.00 0.00 H new ATOM 0 HA VAL A 54 1.761 6.090 -8.134 1.00 0.00 H new ATOM 0 HB VAL A 54 2.071 6.326 -5.712 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.367 4.543 -4.164 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.019 5.368 -4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.476 3.757 -5.489 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.496 4.344 -5.345 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.734 3.551 -6.744 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.701 5.026 -6.976 1.00 0.00 H new ATOM 839 N GLU A 55 1.378 3.787 -9.003 1.00 0.00 N ATOM 840 CA GLU A 55 1.093 2.521 -9.654 1.00 0.00 C ATOM 841 C GLU A 55 2.035 1.447 -9.124 1.00 0.00 C ATOM 842 O GLU A 55 3.237 1.679 -8.993 1.00 0.00 O ATOM 843 CB GLU A 55 1.250 2.662 -11.171 1.00 0.00 C ATOM 844 CG GLU A 55 0.281 3.655 -11.792 1.00 0.00 C ATOM 845 CD GLU A 55 0.524 3.864 -13.271 1.00 0.00 C ATOM 846 OE1 GLU A 55 0.451 2.879 -14.035 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.775 5.017 -13.683 1.00 0.00 O ATOM 0 H GLU A 55 2.236 4.236 -9.322 1.00 0.00 H new ATOM 0 HA GLU A 55 0.065 2.230 -9.436 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.270 2.974 -11.395 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.105 1.687 -11.635 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.739 3.302 -11.642 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.367 4.611 -11.276 1.00 0.00 H new ATOM 854 N CYS A 56 1.489 0.282 -8.808 1.00 0.00 N ATOM 855 CA CYS A 56 2.288 -0.804 -8.257 1.00 0.00 C ATOM 856 C CYS A 56 3.133 -1.452 -9.354 1.00 0.00 C ATOM 857 O CYS A 56 2.717 -1.512 -10.516 1.00 0.00 O ATOM 858 CB CYS A 56 1.382 -1.847 -7.592 1.00 0.00 C ATOM 859 SG CYS A 56 2.269 -3.154 -6.707 1.00 0.00 S ATOM 0 H CYS A 56 0.499 0.064 -8.923 1.00 0.00 H new ATOM 0 HA CYS A 56 2.958 -0.395 -7.501 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.716 -1.340 -6.894 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.754 -2.305 -8.356 1.00 0.00 H new ATOM 0 HG CYS A 56 1.414 -3.980 -6.181 1.00 0.00 H new ATOM 865 N GLY A 57 4.325 -1.914 -8.986 1.00 0.00 N ATOM 866 CA GLY A 57 5.200 -2.577 -9.939 1.00 0.00 C ATOM 867 C GLY A 57 5.067 -4.087 -9.883 1.00 0.00 C ATOM 868 O GLY A 57 5.481 -4.794 -10.802 1.00 0.00 O ATOM 0 H GLY A 57 4.702 -1.841 -8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 57 4.967 -2.230 -10.946 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.234 -2.297 -9.737 1.00 0.00 H new ATOM 872 N TYR A 58 4.502 -4.578 -8.790 1.00 0.00 N ATOM 873 CA TYR A 58 4.266 -5.998 -8.613 1.00 0.00 C ATOM 874 C TYR A 58 2.888 -6.375 -9.130 1.00 0.00 C ATOM 875 O TYR A 58 2.744 -7.224 -10.012 1.00 0.00 O ATOM 876 CB TYR A 58 4.377 -6.365 -7.135 1.00 0.00 C ATOM 877 CG TYR A 58 5.795 -6.415 -6.615 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.447 -5.262 -6.198 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.477 -7.621 -6.535 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.742 -5.310 -5.720 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.771 -7.677 -6.058 1.00 0.00 C ATOM 882 CZ TYR A 58 8.398 -6.520 -5.650 1.00 0.00 C ATOM 883 OH TYR A 58 9.688 -6.573 -5.175 1.00 0.00 O ATOM 0 H TYR A 58 4.196 -4.003 -8.005 1.00 0.00 H new ATOM 0 HA TYR A 58 5.018 -6.547 -9.179 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.812 -5.640 -6.549 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.909 -7.337 -6.977 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.934 -4.313 -6.248 1.00 0.00 H new ATOM 0 HD2 TYR A 58 5.987 -8.530 -6.851 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.238 -4.404 -5.403 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.289 -8.623 -6.005 1.00 0.00 H new ATOM 0 HH TYR A 58 10.004 -7.500 -5.190 1.00 0.00 H new ATOM 893 N CYS A 59 1.874 -5.734 -8.577 1.00 0.00 N ATOM 894 CA CYS A 59 0.505 -6.002 -8.964 1.00 0.00 C ATOM 895 C CYS A 59 0.004 -4.887 -9.875 1.00 0.00 C ATOM 896 O CYS A 59 0.647 -3.845 -10.000 1.00 0.00 O ATOM 897 CB CYS A 59 -0.377 -6.121 -7.717 1.00 0.00 C ATOM 898 SG CYS A 59 -2.085 -6.631 -8.037 1.00 0.00 S ATOM 0 H CYS A 59 1.976 -5.021 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 59 0.459 -6.945 -9.508 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.079 -6.838 -7.034 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.390 -5.158 -7.206 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.735 -6.700 -6.913 1.00 0.00 H new ATOM 904 N ASP A 60 -1.136 -5.111 -10.506 1.00 0.00 N ATOM 905 CA ASP A 60 -1.714 -4.144 -11.420 1.00 0.00 C ATOM 906 C ASP A 60 -2.616 -3.167 -10.675 1.00 0.00 C ATOM 907 O ASP A 60 -3.291 -2.338 -11.283 1.00 0.00 O ATOM 908 CB ASP A 60 -2.516 -4.852 -12.517 1.00 0.00 C ATOM 909 CG ASP A 60 -1.665 -5.774 -13.368 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.319 -6.879 -12.892 1.00 0.00 O ATOM 911 OD2 ASP A 60 -1.342 -5.409 -14.518 1.00 0.00 O ATOM 0 H ASP A 60 -1.684 -5.965 -10.399 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.897 -3.588 -11.879 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.320 -5.428 -12.058 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.985 -4.105 -13.157 1.00 0.00 H new ATOM 916 N ARG A 61 -2.623 -3.273 -9.353 1.00 0.00 N ATOM 917 CA ARG A 61 -3.471 -2.429 -8.524 1.00 0.00 C ATOM 918 C ARG A 61 -2.922 -1.008 -8.480 1.00 0.00 C ATOM 919 O ARG A 61 -1.709 -0.794 -8.543 1.00 0.00 O ATOM 920 CB ARG A 61 -3.574 -2.997 -7.106 1.00 0.00 C ATOM 921 CG ARG A 61 -4.707 -2.396 -6.288 1.00 0.00 C ATOM 922 CD ARG A 61 -4.835 -3.061 -4.924 1.00 0.00 C ATOM 923 NE ARG A 61 -4.985 -4.512 -5.032 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.143 -5.162 -4.887 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.264 -4.493 -4.633 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.170 -6.486 -4.990 1.00 0.00 N ATOM 0 H ARG A 61 -2.050 -3.936 -8.832 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.468 -2.408 -8.963 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.713 -4.076 -7.166 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.631 -2.826 -6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.533 -1.328 -6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.645 -2.502 -6.833 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.954 -2.832 -4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.695 -2.646 -4.398 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.151 -5.064 -5.231 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.243 -3.477 -4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.145 -4.996 -4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.310 -7.000 -5.179 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.051 -6.988 -4.880 1.00 0.00 H new ATOM 940 N ARG A 62 -3.819 -0.049 -8.355 1.00 0.00 N ATOM 941 CA ARG A 62 -3.456 1.360 -8.398 1.00 0.00 C ATOM 942 C ARG A 62 -3.911 2.058 -7.125 1.00 0.00 C ATOM 943 O ARG A 62 -4.928 1.684 -6.544 1.00 0.00 O ATOM 944 CB ARG A 62 -4.098 2.010 -9.625 1.00 0.00 C ATOM 945 CG ARG A 62 -3.622 3.426 -9.911 1.00 0.00 C ATOM 946 CD ARG A 62 -4.139 3.909 -11.256 1.00 0.00 C ATOM 947 NE ARG A 62 -3.832 2.948 -12.316 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.137 3.242 -13.415 1.00 0.00 C ATOM 949 NH1 ARG A 62 -2.797 4.499 -13.679 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.822 2.276 -14.270 1.00 0.00 N ATOM 0 H ARG A 62 -4.816 -0.220 -8.221 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.372 1.454 -8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.895 1.389 -10.497 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.179 2.024 -9.489 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.965 4.096 -9.123 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.532 3.457 -9.903 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.217 4.062 -11.201 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.692 4.874 -11.495 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.171 1.992 -12.207 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -3.068 5.246 -13.039 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -2.265 4.717 -14.522 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.112 1.316 -14.084 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.290 2.494 -15.113 1.00 0.00 H new ATOM 964 N TYR A 63 -3.155 3.054 -6.681 1.00 0.00 N ATOM 965 CA TYR A 63 -3.511 3.811 -5.491 1.00 0.00 C ATOM 966 C TYR A 63 -3.547 5.297 -5.816 1.00 0.00 C ATOM 967 O TYR A 63 -2.557 5.859 -6.286 1.00 0.00 O ATOM 968 CB TYR A 63 -2.508 3.538 -4.365 1.00 0.00 C ATOM 969 CG TYR A 63 -2.498 2.100 -3.889 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.686 1.151 -4.496 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.306 1.694 -2.838 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.681 -0.165 -4.069 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.307 0.381 -2.406 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.493 -0.543 -3.022 1.00 0.00 C ATOM 975 OH TYR A 63 -2.497 -1.854 -2.594 1.00 0.00 O ATOM 0 H TYR A 63 -2.290 3.356 -7.129 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.500 3.497 -5.156 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.509 3.804 -4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.738 4.188 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.047 1.445 -5.316 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -3.945 2.415 -2.349 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.045 -0.891 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.944 0.081 -1.588 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.588 -2.217 -2.645 1.00 0.00 H new ATOM 985 N ILE A 64 -4.687 5.924 -5.577 1.00 0.00 N ATOM 986 CA ILE A 64 -4.862 7.332 -5.891 1.00 0.00 C ATOM 987 C ILE A 64 -5.262 8.110 -4.640 1.00 0.00 C ATOM 988 O ILE A 64 -6.003 7.602 -3.798 1.00 0.00 O ATOM 989 CB ILE A 64 -5.921 7.533 -7.004 1.00 0.00 C ATOM 990 CG1 ILE A 64 -5.509 6.776 -8.269 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.108 9.011 -7.307 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.476 6.937 -9.422 1.00 0.00 C ATOM 0 H ILE A 64 -5.507 5.478 -5.165 1.00 0.00 H new ATOM 0 HA ILE A 64 -3.909 7.713 -6.258 1.00 0.00 H new ATOM 0 HB ILE A 64 -6.872 7.134 -6.652 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -4.524 7.121 -8.583 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.415 5.716 -8.032 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -6.856 9.130 -8.091 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -6.441 9.528 -6.407 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -5.162 9.437 -7.641 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.115 6.372 -10.281 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -7.457 6.564 -9.129 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -6.553 7.991 -9.688 1.00 0.00 H new ATOM 1004 N HIS A 65 -4.755 9.332 -4.518 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.027 10.165 -3.358 1.00 0.00 C ATOM 1006 C HIS A 65 -6.497 10.590 -3.319 1.00 0.00 C ATOM 1007 O HIS A 65 -7.114 10.845 -4.359 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.115 11.392 -3.378 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.239 12.260 -2.163 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -4.870 13.477 -2.217 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.808 12.041 -0.898 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.809 13.970 -0.993 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.174 13.136 -0.160 1.00 0.00 N ATOM 0 H HIS A 65 -4.150 9.767 -5.214 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.825 9.584 -2.458 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.080 11.062 -3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.342 11.987 -4.262 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.278 11.171 -0.540 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.220 14.925 -0.701 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.997 13.287 0.833 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.035 10.657 -2.106 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.424 11.025 -1.854 1.00 0.00 C ATOM 1023 C GLU A 66 -8.861 12.297 -2.592 1.00 0.00 C ATOM 1024 O GLU A 66 -9.981 12.366 -3.100 1.00 0.00 O ATOM 1025 CB GLU A 66 -8.622 11.220 -0.352 1.00 0.00 C ATOM 1026 CG GLU A 66 -7.668 12.239 0.254 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.070 12.662 1.648 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.133 13.306 1.789 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.321 12.376 2.600 1.00 0.00 O ATOM 0 H GLU A 66 -6.509 10.454 -1.256 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.044 10.213 -2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.648 11.538 -0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.488 10.263 0.152 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.663 11.817 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.626 13.118 -0.389 1.00 0.00 H new ATOM 1036 N SER A 67 -7.987 13.296 -2.655 1.00 0.00 N ATOM 1037 CA SER A 67 -8.357 14.599 -3.202 1.00 0.00 C ATOM 1038 C SER A 67 -8.567 14.545 -4.715 1.00 0.00 C ATOM 1039 O SER A 67 -9.204 15.427 -5.290 1.00 0.00 O ATOM 1040 CB SER A 67 -7.299 15.641 -2.842 1.00 0.00 C ATOM 1041 OG SER A 67 -7.213 15.805 -1.432 1.00 0.00 O ATOM 0 H SER A 67 -7.021 13.230 -2.336 1.00 0.00 H new ATOM 0 HA SER A 67 -9.308 14.888 -2.755 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.330 15.334 -3.237 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.547 16.594 -3.309 1.00 0.00 H new ATOM 0 HG SER A 67 -6.529 16.475 -1.222 1.00 0.00 H new ATOM 1047 N PHE A 68 -8.055 13.503 -5.357 1.00 0.00 N ATOM 1048 CA PHE A 68 -8.226 13.351 -6.796 1.00 0.00 C ATOM 1049 C PHE A 68 -9.601 12.763 -7.107 1.00 0.00 C ATOM 1050 O PHE A 68 -10.145 12.953 -8.194 1.00 0.00 O ATOM 1051 CB PHE A 68 -7.120 12.465 -7.376 1.00 0.00 C ATOM 1052 CG PHE A 68 -7.130 12.376 -8.880 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -6.594 13.395 -9.652 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -7.673 11.273 -9.519 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -6.602 13.316 -11.032 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -7.681 11.189 -10.899 1.00 0.00 C ATOM 1057 CZ PHE A 68 -7.145 12.210 -11.655 1.00 0.00 C ATOM 0 H PHE A 68 -7.523 12.757 -4.909 1.00 0.00 H new ATOM 0 HA PHE A 68 -8.157 14.335 -7.260 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -6.153 12.850 -7.052 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -7.219 11.461 -6.962 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -6.165 14.261 -9.170 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -8.095 10.470 -8.933 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.184 14.118 -11.622 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -8.107 10.324 -11.385 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.150 12.145 -12.733 1.00 0.00 H new ATOM 1067 N ALA A 69 -10.177 12.084 -6.124 1.00 0.00 N ATOM 1068 CA ALA A 69 -11.463 11.411 -6.300 1.00 0.00 C ATOM 1069 C ALA A 69 -12.633 12.381 -6.132 1.00 0.00 C ATOM 1070 O ALA A 69 -13.801 11.978 -6.180 1.00 0.00 O ATOM 1071 CB ALA A 69 -11.582 10.261 -5.313 1.00 0.00 C ATOM 0 H ALA A 69 -9.775 11.983 -5.192 1.00 0.00 H new ATOM 0 HA ALA A 69 -11.505 11.020 -7.317 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -12.542 9.763 -5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.776 9.548 -5.486 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.513 10.646 -4.296 1.00 0.00 H new