USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 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 46 SER OG : rot 180:sc= 0.167 USER MOD Set 1.2: A 49 HIS : no HD1:sc= 0.064 K(o=0.23,f=-1.3) USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= 1.11 USER MOD Set 2.2: A 40 HIS : +bothHN:sc= 1.09 K(o=3.6,f=-3.1!) USER MOD Set 2.3: A 63 TYR OH : rot 25:sc= 1.44 USER MOD Single : A 25 SER OG : rot -38:sc= 0.236 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -78:sc= -0.422! USER MOD Single : A 56 CYS SG : rot 180:sc= 0.756 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 22:sc= 0.091 USER MOD Single : A 65 HIS : no HD1:sc= 0.498 K(o=0.5,f=-3.6!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.046 1.087 -4.423 1.00 0.00 N ATOM 352 CA VAL A 22 -7.881 1.689 -3.111 1.00 0.00 C ATOM 353 C VAL A 22 -7.685 3.195 -3.215 1.00 0.00 C ATOM 354 O VAL A 22 -6.622 3.669 -3.619 1.00 0.00 O ATOM 355 CB VAL A 22 -6.704 1.059 -2.340 1.00 0.00 C ATOM 356 CG1 VAL A 22 -6.603 1.641 -0.942 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.867 -0.450 -2.271 1.00 0.00 C ATOM 0 HA VAL A 22 -8.798 1.493 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.782 1.289 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.766 1.182 -0.416 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.445 2.717 -1.007 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.526 1.442 -0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.029 -0.882 -1.724 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.798 -0.692 -1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.891 -0.860 -3.281 1.00 0.00 H new ATOM 367 N VAL A 23 -8.735 3.933 -2.886 1.00 0.00 N ATOM 368 CA VAL A 23 -8.662 5.385 -2.782 1.00 0.00 C ATOM 369 C VAL A 23 -8.529 5.772 -1.316 1.00 0.00 C ATOM 370 O VAL A 23 -9.348 5.370 -0.488 1.00 0.00 O ATOM 371 CB VAL A 23 -9.909 6.068 -3.382 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.813 7.583 -3.246 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.093 5.668 -4.842 1.00 0.00 C ATOM 0 H VAL A 23 -9.657 3.546 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.794 5.722 -3.349 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.783 5.731 -2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.702 8.044 -3.676 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.739 7.850 -2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.929 7.940 -3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.978 6.161 -5.245 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.216 5.970 -5.415 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.217 4.587 -4.910 1.00 0.00 H new ATOM 383 N VAL A 24 -7.499 6.537 -0.995 1.00 0.00 N ATOM 384 CA VAL A 24 -7.176 6.833 0.391 1.00 0.00 C ATOM 385 C VAL A 24 -6.725 8.274 0.575 1.00 0.00 C ATOM 386 O VAL A 24 -6.371 8.960 -0.381 1.00 0.00 O ATOM 387 CB VAL A 24 -6.069 5.897 0.925 1.00 0.00 C ATOM 388 CG1 VAL A 24 -6.613 4.499 1.182 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.901 5.840 -0.048 1.00 0.00 C ATOM 0 H VAL A 24 -6.872 6.965 -1.676 1.00 0.00 H new ATOM 0 HA VAL A 24 -8.094 6.673 0.956 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.714 6.303 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.813 3.861 1.557 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.413 4.550 1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.003 4.084 0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.132 5.176 0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.247 5.464 -1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.486 6.840 -0.177 1.00 0.00 H new ATOM 399 N SER A 25 -6.745 8.721 1.819 1.00 0.00 N ATOM 400 CA SER A 25 -6.240 10.034 2.179 1.00 0.00 C ATOM 401 C SER A 25 -4.841 9.878 2.756 1.00 0.00 C ATOM 402 O SER A 25 -4.182 10.852 3.131 1.00 0.00 O ATOM 403 CB SER A 25 -7.178 10.690 3.197 1.00 0.00 C ATOM 404 OG SER A 25 -6.826 12.040 3.443 1.00 0.00 O ATOM 0 H SER A 25 -7.111 8.185 2.606 1.00 0.00 H new ATOM 0 HA SER A 25 -6.195 10.674 1.298 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.203 10.643 2.830 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.148 10.130 4.132 1.00 0.00 H new ATOM 0 HG SER A 25 -5.850 12.128 3.446 1.00 0.00 H new ATOM 410 N THR A 26 -4.403 8.631 2.817 1.00 0.00 N ATOM 411 CA THR A 26 -3.100 8.289 3.351 1.00 0.00 C ATOM 412 C THR A 26 -2.101 8.097 2.212 1.00 0.00 C ATOM 413 O THR A 26 -2.411 7.445 1.217 1.00 0.00 O ATOM 414 CB THR A 26 -3.192 6.999 4.186 1.00 0.00 C ATOM 415 OG1 THR A 26 -4.370 7.038 5.009 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.963 6.829 5.068 1.00 0.00 C ATOM 0 H THR A 26 -4.944 7.828 2.496 1.00 0.00 H new ATOM 0 HA THR A 26 -2.759 9.103 3.991 1.00 0.00 H new ATOM 0 HB THR A 26 -3.246 6.153 3.501 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.427 6.215 5.538 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.055 5.910 5.647 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.071 6.777 4.443 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.882 7.678 5.746 1.00 0.00 H new ATOM 424 N TRP A 27 -0.918 8.680 2.348 1.00 0.00 N ATOM 425 CA TRP A 27 0.099 8.591 1.309 1.00 0.00 C ATOM 426 C TRP A 27 0.808 7.243 1.339 1.00 0.00 C ATOM 427 O TRP A 27 1.173 6.701 0.297 1.00 0.00 O ATOM 428 CB TRP A 27 1.122 9.715 1.461 1.00 0.00 C ATOM 429 CG TRP A 27 0.543 11.086 1.286 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.306 12.005 2.264 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.129 11.691 0.056 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.217 13.149 1.718 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.340 12.980 0.364 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.113 11.271 -1.275 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.819 13.851 -0.613 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.364 12.134 -2.243 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.824 13.413 -1.907 1.00 0.00 C ATOM 0 H TRP A 27 -0.639 9.220 3.167 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.405 8.692 0.348 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.579 9.647 2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.918 9.571 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.502 11.854 3.315 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.473 13.990 2.236 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.468 10.287 -1.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.174 14.838 -0.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.382 11.817 -3.275 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.190 14.066 -2.686 1.00 0.00 H new ATOM 448 N LYS A 28 1.013 6.709 2.534 1.00 0.00 N ATOM 449 CA LYS A 28 1.678 5.426 2.679 1.00 0.00 C ATOM 450 C LYS A 28 0.678 4.284 2.580 1.00 0.00 C ATOM 451 O LYS A 28 -0.216 4.146 3.414 1.00 0.00 O ATOM 452 CB LYS A 28 2.453 5.358 3.998 1.00 0.00 C ATOM 453 CG LYS A 28 1.637 5.734 5.230 1.00 0.00 C ATOM 454 CD LYS A 28 2.479 5.674 6.495 1.00 0.00 C ATOM 455 CE LYS A 28 3.683 6.598 6.412 1.00 0.00 C ATOM 456 NZ LYS A 28 4.522 6.528 7.636 1.00 0.00 N ATOM 0 H LYS A 28 0.729 7.143 3.412 1.00 0.00 H new ATOM 0 HA LYS A 28 2.392 5.323 1.862 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.838 4.346 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.316 6.021 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.233 6.739 5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.787 5.058 5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.867 5.950 7.353 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.816 4.651 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.285 6.332 5.544 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.344 7.623 6.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.332 7.173 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.955 6.807 8.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.867 5.555 7.765 1.00 0.00 H new ATOM 470 N VAL A 29 0.831 3.478 1.543 1.00 0.00 N ATOM 471 CA VAL A 29 -0.041 2.343 1.316 1.00 0.00 C ATOM 472 C VAL A 29 0.743 1.037 1.341 1.00 0.00 C ATOM 473 O VAL A 29 1.832 0.935 0.772 1.00 0.00 O ATOM 474 CB VAL A 29 -0.793 2.466 -0.029 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.830 3.577 0.037 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.174 2.724 -1.173 1.00 0.00 C ATOM 0 H VAL A 29 1.560 3.593 0.839 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.772 2.337 2.125 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.301 1.520 -0.214 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.349 3.648 -0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.550 3.356 0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.335 4.524 0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.381 2.806 -2.107 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.715 3.652 -0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.883 1.899 -1.244 1.00 0.00 H new ATOM 486 N ALA A 30 0.196 0.048 2.025 1.00 0.00 N ATOM 487 CA ALA A 30 0.810 -1.263 2.084 1.00 0.00 C ATOM 488 C ALA A 30 0.271 -2.150 0.968 1.00 0.00 C ATOM 489 O ALA A 30 -0.870 -2.605 1.018 1.00 0.00 O ATOM 490 CB ALA A 30 0.570 -1.906 3.441 1.00 0.00 C ATOM 0 H ALA A 30 -0.675 0.130 2.549 1.00 0.00 H new ATOM 0 HA ALA A 30 1.885 -1.148 1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.039 -2.890 3.465 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.001 -1.279 4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.502 -2.011 3.610 1.00 0.00 H new ATOM 496 N CYS A 31 1.088 -2.376 -0.045 1.00 0.00 N ATOM 497 CA CYS A 31 0.678 -3.183 -1.181 1.00 0.00 C ATOM 498 C CYS A 31 0.946 -4.655 -0.896 1.00 0.00 C ATOM 499 O CYS A 31 1.899 -4.993 -0.190 1.00 0.00 O ATOM 500 CB CYS A 31 1.413 -2.734 -2.443 1.00 0.00 C ATOM 501 SG CYS A 31 0.769 -3.440 -3.978 1.00 0.00 S ATOM 0 H CYS A 31 2.039 -2.012 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.391 -3.050 -1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.364 -1.647 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.466 -3.000 -2.349 1.00 0.00 H new ATOM 0 HG CYS A 31 1.460 -2.994 -4.984 1.00 0.00 H new ATOM 507 N ASP A 32 0.113 -5.517 -1.457 1.00 0.00 N ATOM 508 CA ASP A 32 0.173 -6.944 -1.176 1.00 0.00 C ATOM 509 C ASP A 32 -0.612 -7.706 -2.238 1.00 0.00 C ATOM 510 O ASP A 32 -1.731 -8.163 -2.009 1.00 0.00 O ATOM 511 CB ASP A 32 -0.380 -7.243 0.226 1.00 0.00 C ATOM 512 CG ASP A 32 -0.211 -8.695 0.640 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.876 -9.054 1.136 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.173 -9.479 0.492 1.00 0.00 O ATOM 0 H ASP A 32 -0.619 -5.251 -2.115 1.00 0.00 H new ATOM 0 HA ASP A 32 1.213 -7.269 -1.202 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.123 -6.604 0.952 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.439 -6.985 0.254 1.00 0.00 H new ATOM 519 N GLY A 33 -0.048 -7.763 -3.434 1.00 0.00 N ATOM 520 CA GLY A 33 -0.683 -8.484 -4.519 1.00 0.00 C ATOM 521 C GLY A 33 -1.297 -7.552 -5.538 1.00 0.00 C ATOM 522 O GLY A 33 -1.068 -6.343 -5.493 1.00 0.00 O ATOM 0 H GLY A 33 0.840 -7.322 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.052 -9.122 -5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.455 -9.139 -4.116 1.00 0.00 H new ATOM 591 N HIS A 40 2.808 -10.490 -4.550 1.00 0.00 N ATOM 592 CA HIS A 40 4.121 -10.235 -3.980 1.00 0.00 C ATOM 593 C HIS A 40 3.989 -9.971 -2.486 1.00 0.00 C ATOM 594 O HIS A 40 2.887 -9.685 -2.012 1.00 0.00 O ATOM 595 CB HIS A 40 4.791 -9.037 -4.676 1.00 0.00 C ATOM 596 CG HIS A 40 4.019 -7.751 -4.585 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.987 -6.946 -3.467 1.00 0.00 N ATOM 598 CD2 HIS A 40 3.246 -7.130 -5.512 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.214 -5.891 -3.740 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.738 -5.953 -4.968 1.00 0.00 N ATOM 0 HA HIS A 40 4.748 -11.113 -4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.778 -8.885 -4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.942 -9.282 -5.727 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.469 -7.124 -2.586 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.055 -7.491 -6.512 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.006 -5.091 -3.045 1.00 0.00 H new ATOM 0 HE2 HIS A 40 2.125 -5.278 -5.425 1.00 0.00 H new ATOM 608 N PRO A 41 5.094 -10.081 -1.722 1.00 0.00 N ATOM 609 CA PRO A 41 5.102 -9.759 -0.289 1.00 0.00 C ATOM 610 C PRO A 41 4.666 -8.323 -0.026 1.00 0.00 C ATOM 611 O PRO A 41 4.717 -7.477 -0.921 1.00 0.00 O ATOM 612 CB PRO A 41 6.564 -9.955 0.130 1.00 0.00 C ATOM 613 CG PRO A 41 7.342 -9.985 -1.141 1.00 0.00 C ATOM 614 CD PRO A 41 6.414 -10.543 -2.181 1.00 0.00 C ATOM 0 HA PRO A 41 4.406 -10.386 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.899 -9.144 0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.691 -10.882 0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.680 -8.986 -1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.232 -10.606 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.650 -10.168 -3.177 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.468 -11.631 -2.229 1.00 0.00 H new ATOM 622 N ARG A 42 4.232 -8.054 1.197 1.00 0.00 N ATOM 623 CA ARG A 42 3.740 -6.732 1.555 1.00 0.00 C ATOM 624 C ARG A 42 4.857 -5.693 1.486 1.00 0.00 C ATOM 625 O ARG A 42 5.929 -5.868 2.062 1.00 0.00 O ATOM 626 CB ARG A 42 3.100 -6.762 2.949 1.00 0.00 C ATOM 627 CG ARG A 42 2.515 -5.427 3.396 1.00 0.00 C ATOM 628 CD ARG A 42 3.552 -4.564 4.098 1.00 0.00 C ATOM 629 NE ARG A 42 4.062 -5.204 5.307 1.00 0.00 N ATOM 630 CZ ARG A 42 5.355 -5.313 5.607 1.00 0.00 C ATOM 631 NH1 ARG A 42 6.285 -4.906 4.744 1.00 0.00 N ATOM 632 NH2 ARG A 42 5.713 -5.845 6.767 1.00 0.00 N ATOM 0 H ARG A 42 4.211 -8.733 1.958 1.00 0.00 H new ATOM 0 HA ARG A 42 2.977 -6.442 0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.310 -7.513 2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.850 -7.079 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.124 -4.893 2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.675 -5.605 4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.379 -4.363 3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.110 -3.601 4.355 1.00 0.00 H new ATOM 0 HE ARG A 42 3.385 -5.592 5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.009 -4.508 3.847 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.273 -4.993 4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.000 -6.167 7.422 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.701 -5.932 7.005 1.00 0.00 H new ATOM 646 N VAL A 43 4.587 -4.606 0.781 1.00 0.00 N ATOM 647 CA VAL A 43 5.560 -3.533 0.617 1.00 0.00 C ATOM 648 C VAL A 43 4.935 -2.206 1.024 1.00 0.00 C ATOM 649 O VAL A 43 3.712 -2.061 1.007 1.00 0.00 O ATOM 650 CB VAL A 43 6.066 -3.418 -0.842 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.330 -2.576 -0.917 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.310 -4.786 -1.457 1.00 0.00 C ATOM 0 H VAL A 43 3.697 -4.441 0.310 1.00 0.00 H new ATOM 0 HA VAL A 43 6.412 -3.771 1.254 1.00 0.00 H new ATOM 0 HB VAL A 43 5.283 -2.923 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.663 -2.512 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.123 -1.575 -0.540 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.111 -3.037 -0.312 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.664 -4.667 -2.481 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.061 -5.319 -0.873 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.380 -5.355 -1.459 1.00 0.00 H new ATOM 662 N TRP A 44 5.770 -1.250 1.385 1.00 0.00 N ATOM 663 CA TRP A 44 5.306 0.059 1.788 1.00 0.00 C ATOM 664 C TRP A 44 5.554 1.067 0.677 1.00 0.00 C ATOM 665 O TRP A 44 6.702 1.381 0.359 1.00 0.00 O ATOM 666 CB TRP A 44 6.031 0.510 3.049 1.00 0.00 C ATOM 667 CG TRP A 44 5.704 -0.308 4.257 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.475 -1.283 4.813 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.517 -0.226 5.059 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.851 -1.805 5.916 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.648 -1.174 6.090 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.364 0.562 5.013 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.666 -1.360 7.059 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.391 0.376 5.976 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.550 -0.574 6.991 1.00 0.00 C ATOM 0 H TRP A 44 6.784 -1.360 1.406 1.00 0.00 H new ATOM 0 HA TRP A 44 4.237 -0.001 1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.106 0.469 2.874 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.780 1.552 3.248 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.438 -1.599 4.439 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.223 -2.545 6.512 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.236 1.303 4.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.782 -2.100 7.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.492 0.974 5.945 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.776 -0.688 7.735 1.00 0.00 H new ATOM 686 N LEU A 45 4.486 1.560 0.075 1.00 0.00 N ATOM 687 CA LEU A 45 4.614 2.530 -0.988 1.00 0.00 C ATOM 688 C LEU A 45 4.172 3.907 -0.521 1.00 0.00 C ATOM 689 O LEU A 45 3.356 4.036 0.391 1.00 0.00 O ATOM 690 CB LEU A 45 3.786 2.108 -2.194 1.00 0.00 C ATOM 691 CG LEU A 45 4.055 0.694 -2.718 1.00 0.00 C ATOM 692 CD1 LEU A 45 3.126 0.374 -3.879 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.507 0.553 -3.143 1.00 0.00 C ATOM 0 H LEU A 45 3.526 1.303 0.306 1.00 0.00 H new ATOM 0 HA LEU A 45 5.665 2.578 -1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.731 2.185 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.967 2.816 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 45 3.861 -0.017 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.329 -0.634 -4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.091 0.438 -3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.292 1.089 -4.685 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.681 -0.457 -3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.726 1.271 -3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.156 0.744 -2.289 1.00 0.00 H new ATOM 705 N SER A 46 4.716 4.923 -1.155 1.00 0.00 N ATOM 706 CA SER A 46 4.363 6.296 -0.851 1.00 0.00 C ATOM 707 C SER A 46 3.808 6.957 -2.104 1.00 0.00 C ATOM 708 O SER A 46 4.548 7.227 -3.053 1.00 0.00 O ATOM 709 CB SER A 46 5.585 7.062 -0.326 1.00 0.00 C ATOM 710 OG SER A 46 5.229 8.347 0.172 1.00 0.00 O ATOM 0 H SER A 46 5.413 4.823 -1.893 1.00 0.00 H new ATOM 0 HA SER A 46 3.602 6.311 -0.071 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.063 6.485 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.316 7.172 -1.127 1.00 0.00 H new ATOM 0 HG SER A 46 6.031 8.805 0.499 1.00 0.00 H new ATOM 716 N ILE A 47 2.497 7.169 -2.110 1.00 0.00 N ATOM 717 CA ILE A 47 1.807 7.755 -3.251 1.00 0.00 C ATOM 718 C ILE A 47 2.443 9.083 -3.651 1.00 0.00 C ATOM 719 O ILE A 47 2.576 9.985 -2.823 1.00 0.00 O ATOM 720 CB ILE A 47 0.303 7.972 -2.951 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.370 6.636 -2.622 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.396 8.642 -4.128 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.837 6.756 -2.263 1.00 0.00 C ATOM 0 H ILE A 47 1.885 6.940 -1.327 1.00 0.00 H new ATOM 0 HA ILE A 47 1.900 7.051 -4.078 1.00 0.00 H new ATOM 0 HB ILE A 47 0.219 8.631 -2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.270 5.970 -3.479 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.160 6.169 -1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.451 8.783 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.065 9.610 -4.322 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.303 8.012 -5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.240 5.767 -2.044 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.946 7.395 -1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.382 7.192 -3.100 1.00 0.00 H new ATOM 735 N PRO A 48 2.880 9.192 -4.923 1.00 0.00 N ATOM 736 CA PRO A 48 3.469 10.414 -5.468 1.00 0.00 C ATOM 737 C PRO A 48 2.681 11.661 -5.079 1.00 0.00 C ATOM 738 O PRO A 48 1.510 11.820 -5.439 1.00 0.00 O ATOM 739 CB PRO A 48 3.425 10.174 -6.971 1.00 0.00 C ATOM 740 CG PRO A 48 3.556 8.702 -7.112 1.00 0.00 C ATOM 741 CD PRO A 48 2.845 8.111 -5.928 1.00 0.00 C ATOM 0 HA PRO A 48 4.473 10.600 -5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.491 10.533 -7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.235 10.696 -7.481 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.112 8.358 -8.046 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.604 8.403 -7.128 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.822 7.828 -6.176 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.346 7.213 -5.567 1.00 0.00 H new ATOM 749 N HIS A 49 3.356 12.546 -4.362 1.00 0.00 N ATOM 750 CA HIS A 49 2.709 13.659 -3.675 1.00 0.00 C ATOM 751 C HIS A 49 2.425 14.823 -4.615 1.00 0.00 C ATOM 752 O HIS A 49 1.773 15.792 -4.230 1.00 0.00 O ATOM 753 CB HIS A 49 3.583 14.141 -2.506 1.00 0.00 C ATOM 754 CG HIS A 49 3.816 13.103 -1.446 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.334 13.215 -0.159 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.500 11.933 -1.485 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.709 12.161 0.544 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.417 11.367 -0.238 1.00 0.00 N ATOM 0 H HIS A 49 4.368 12.515 -4.238 1.00 0.00 H new ATOM 0 HA HIS A 49 1.754 13.294 -3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.546 14.468 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.112 15.012 -2.049 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.015 11.522 -2.340 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.476 11.980 1.583 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.834 10.478 0.039 1.00 0.00 H new ATOM 767 N GLU A 50 2.913 14.737 -5.843 1.00 0.00 N ATOM 768 CA GLU A 50 2.718 15.817 -6.805 1.00 0.00 C ATOM 769 C GLU A 50 1.606 15.471 -7.797 1.00 0.00 C ATOM 770 O GLU A 50 0.958 16.356 -8.357 1.00 0.00 O ATOM 771 CB GLU A 50 4.033 16.145 -7.540 1.00 0.00 C ATOM 772 CG GLU A 50 4.499 15.094 -8.546 1.00 0.00 C ATOM 773 CD GLU A 50 4.718 13.727 -7.931 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.734 13.533 -7.231 1.00 0.00 O ATOM 775 OE2 GLU A 50 3.869 12.840 -8.143 1.00 0.00 O ATOM 0 H GLU A 50 3.442 13.940 -6.197 1.00 0.00 H new ATOM 0 HA GLU A 50 2.411 16.707 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.911 17.094 -8.062 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.819 16.287 -6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.760 15.011 -9.343 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.428 15.430 -9.007 1.00 0.00 H new ATOM 782 N THR A 51 1.374 14.184 -8.002 1.00 0.00 N ATOM 783 CA THR A 51 0.347 13.739 -8.928 1.00 0.00 C ATOM 784 C THR A 51 -0.938 13.350 -8.198 1.00 0.00 C ATOM 785 O THR A 51 -2.014 13.844 -8.529 1.00 0.00 O ATOM 786 CB THR A 51 0.847 12.562 -9.783 1.00 0.00 C ATOM 787 OG1 THR A 51 1.602 11.658 -8.967 1.00 0.00 O ATOM 788 CG2 THR A 51 1.708 13.053 -10.938 1.00 0.00 C ATOM 0 H THR A 51 1.883 13.431 -7.540 1.00 0.00 H new ATOM 0 HA THR A 51 0.122 14.578 -9.586 1.00 0.00 H new ATOM 0 HB THR A 51 -0.020 12.046 -10.197 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.499 12.024 -8.817 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.048 12.201 -11.526 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.122 13.720 -11.571 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.571 13.591 -10.545 1.00 0.00 H new ATOM 796 N GLY A 52 -0.827 12.478 -7.201 1.00 0.00 N ATOM 797 CA GLY A 52 -1.999 12.088 -6.433 1.00 0.00 C ATOM 798 C GLY A 52 -2.428 10.656 -6.691 1.00 0.00 C ATOM 799 O GLY A 52 -3.484 10.223 -6.231 1.00 0.00 O ATOM 0 H GLY A 52 0.046 12.036 -6.911 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.788 12.212 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.824 12.758 -6.675 1.00 0.00 H new ATOM 803 N PHE A 53 -1.615 9.919 -7.431 1.00 0.00 N ATOM 804 CA PHE A 53 -1.884 8.512 -7.695 1.00 0.00 C ATOM 805 C PHE A 53 -0.567 7.770 -7.863 1.00 0.00 C ATOM 806 O PHE A 53 0.404 8.331 -8.370 1.00 0.00 O ATOM 807 CB PHE A 53 -2.768 8.338 -8.942 1.00 0.00 C ATOM 808 CG PHE A 53 -2.137 8.805 -10.222 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.145 10.147 -10.567 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.544 7.896 -11.085 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.575 10.573 -11.748 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.971 8.319 -12.266 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.986 9.659 -12.597 1.00 0.00 C ATOM 0 H PHE A 53 -0.760 10.272 -7.861 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.429 8.094 -6.848 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.028 7.284 -9.043 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.699 8.883 -8.791 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.602 10.867 -9.904 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.531 6.847 -10.830 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.590 11.621 -12.008 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.511 7.603 -12.931 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.537 9.992 -13.521 1.00 0.00 H new ATOM 823 N VAL A 54 -0.518 6.524 -7.420 1.00 0.00 N ATOM 824 CA VAL A 54 0.715 5.754 -7.496 1.00 0.00 C ATOM 825 C VAL A 54 0.595 4.586 -8.468 1.00 0.00 C ATOM 826 O VAL A 54 -0.368 3.816 -8.433 1.00 0.00 O ATOM 827 CB VAL A 54 1.159 5.234 -6.105 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.088 4.371 -5.470 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.476 4.470 -6.201 1.00 0.00 C ATOM 0 H VAL A 54 -1.308 6.028 -7.008 1.00 0.00 H new ATOM 0 HA VAL A 54 1.478 6.438 -7.868 1.00 0.00 H new ATOM 0 HB VAL A 54 1.313 6.103 -5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.431 4.023 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.824 4.955 -5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.115 3.513 -6.111 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.764 4.116 -5.211 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.354 3.618 -6.870 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.252 5.129 -6.591 1.00 0.00 H new ATOM 839 N GLU A 55 1.571 4.487 -9.354 1.00 0.00 N ATOM 840 CA GLU A 55 1.694 3.350 -10.250 1.00 0.00 C ATOM 841 C GLU A 55 2.824 2.455 -9.753 1.00 0.00 C ATOM 842 O GLU A 55 3.991 2.842 -9.804 1.00 0.00 O ATOM 843 CB GLU A 55 1.984 3.836 -11.672 1.00 0.00 C ATOM 844 CG GLU A 55 0.966 4.843 -12.184 1.00 0.00 C ATOM 845 CD GLU A 55 1.421 5.541 -13.445 1.00 0.00 C ATOM 846 OE1 GLU A 55 2.276 6.447 -13.350 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.928 5.188 -14.540 1.00 0.00 O ATOM 0 H GLU A 55 2.299 5.191 -9.473 1.00 0.00 H new ATOM 0 HA GLU A 55 0.762 2.785 -10.265 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.976 4.287 -11.699 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.006 2.978 -12.344 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.022 4.334 -12.376 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.776 5.587 -11.410 1.00 0.00 H new ATOM 854 N CYS A 56 2.470 1.282 -9.237 1.00 0.00 N ATOM 855 CA CYS A 56 3.449 0.381 -8.634 1.00 0.00 C ATOM 856 C CYS A 56 4.479 -0.085 -9.658 1.00 0.00 C ATOM 857 O CYS A 56 4.136 -0.441 -10.786 1.00 0.00 O ATOM 858 CB CYS A 56 2.748 -0.829 -8.006 1.00 0.00 C ATOM 859 SG CYS A 56 3.865 -2.014 -7.214 1.00 0.00 S ATOM 0 H CYS A 56 1.512 0.932 -9.224 1.00 0.00 H new ATOM 0 HA CYS A 56 3.972 0.934 -7.854 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.031 -0.474 -7.266 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.179 -1.345 -8.779 1.00 0.00 H new ATOM 0 HG CYS A 56 3.174 -2.995 -6.714 1.00 0.00 H new ATOM 865 N GLY A 57 5.741 -0.093 -9.249 1.00 0.00 N ATOM 866 CA GLY A 57 6.809 -0.535 -10.123 1.00 0.00 C ATOM 867 C GLY A 57 7.077 -2.021 -9.982 1.00 0.00 C ATOM 868 O GLY A 57 8.222 -2.468 -10.064 1.00 0.00 O ATOM 0 H GLY A 57 6.045 0.201 -8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.548 -0.310 -11.157 1.00 0.00 H new ATOM 0 HA3 GLY A 57 7.718 0.021 -9.895 1.00 0.00 H new ATOM 872 N TYR A 58 6.016 -2.779 -9.750 1.00 0.00 N ATOM 873 CA TYR A 58 6.102 -4.226 -9.628 1.00 0.00 C ATOM 874 C TYR A 58 4.790 -4.838 -10.095 1.00 0.00 C ATOM 875 O TYR A 58 4.753 -5.602 -11.059 1.00 0.00 O ATOM 876 CB TYR A 58 6.386 -4.640 -8.178 1.00 0.00 C ATOM 877 CG TYR A 58 6.766 -6.101 -8.022 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.804 -7.105 -8.090 1.00 0.00 C ATOM 879 CD2 TYR A 58 8.088 -6.475 -7.814 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.152 -8.437 -7.957 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.442 -7.804 -7.680 1.00 0.00 C ATOM 882 CZ TYR A 58 7.471 -8.780 -7.753 1.00 0.00 C ATOM 883 OH TYR A 58 7.822 -10.106 -7.619 1.00 0.00 O ATOM 0 H TYR A 58 5.072 -2.409 -9.641 1.00 0.00 H new ATOM 0 HA TYR A 58 6.924 -4.586 -10.246 1.00 0.00 H new ATOM 0 HB2 TYR A 58 7.192 -4.021 -7.784 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.503 -4.437 -7.572 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.769 -6.840 -8.249 1.00 0.00 H new ATOM 0 HD2 TYR A 58 8.852 -5.714 -7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.394 -9.204 -8.013 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.474 -8.077 -7.519 1.00 0.00 H new ATOM 0 HH TYR A 58 8.790 -10.176 -7.482 1.00 0.00 H new ATOM 893 N CYS A 59 3.715 -4.487 -9.407 1.00 0.00 N ATOM 894 CA CYS A 59 2.393 -4.978 -9.754 1.00 0.00 C ATOM 895 C CYS A 59 1.614 -3.891 -10.489 1.00 0.00 C ATOM 896 O CYS A 59 2.102 -2.774 -10.653 1.00 0.00 O ATOM 897 CB CYS A 59 1.647 -5.415 -8.490 1.00 0.00 C ATOM 898 SG CYS A 59 0.121 -6.328 -8.811 1.00 0.00 S ATOM 0 H CYS A 59 3.734 -3.861 -8.602 1.00 0.00 H new ATOM 0 HA CYS A 59 2.492 -5.842 -10.412 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.309 -6.036 -7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.411 -4.532 -7.897 1.00 0.00 H new ATOM 0 HG CYS A 59 0.165 -6.842 -10.004 1.00 0.00 H new ATOM 904 N ASP A 60 0.402 -4.208 -10.913 1.00 0.00 N ATOM 905 CA ASP A 60 -0.399 -3.282 -11.675 1.00 0.00 C ATOM 906 C ASP A 60 -1.596 -2.835 -10.851 1.00 0.00 C ATOM 907 O ASP A 60 -2.751 -3.046 -11.218 1.00 0.00 O ATOM 908 CB ASP A 60 -0.848 -3.910 -12.999 1.00 0.00 C ATOM 909 CG ASP A 60 -1.396 -2.889 -13.981 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.615 -2.620 -13.961 1.00 0.00 O ATOM 911 OD2 ASP A 60 -0.610 -2.372 -14.801 1.00 0.00 O ATOM 0 H ASP A 60 -0.046 -5.108 -10.738 1.00 0.00 H new ATOM 0 HA ASP A 60 0.207 -2.408 -11.913 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -0.004 -4.428 -13.454 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.612 -4.661 -12.799 1.00 0.00 H new ATOM 916 N ARG A 61 -1.306 -2.270 -9.697 1.00 0.00 N ATOM 917 CA ARG A 61 -2.330 -1.727 -8.829 1.00 0.00 C ATOM 918 C ARG A 61 -2.208 -0.210 -8.751 1.00 0.00 C ATOM 919 O ARG A 61 -1.140 0.320 -8.440 1.00 0.00 O ATOM 920 CB ARG A 61 -2.199 -2.336 -7.433 1.00 0.00 C ATOM 921 CG ARG A 61 -2.613 -3.798 -7.345 1.00 0.00 C ATOM 922 CD ARG A 61 -4.077 -3.964 -6.955 1.00 0.00 C ATOM 923 NE ARG A 61 -5.006 -3.466 -7.974 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.336 -3.503 -7.847 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.890 -4.029 -6.762 1.00 0.00 N ATOM 926 NH2 ARG A 61 -7.109 -3.025 -8.814 1.00 0.00 N ATOM 0 H ARG A 61 -0.357 -2.175 -9.335 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.309 -1.976 -9.238 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.164 -2.244 -7.105 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.807 -1.756 -6.738 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.439 -4.281 -8.307 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -1.985 -4.307 -6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.280 -5.019 -6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.259 -3.437 -6.018 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.615 -3.069 -8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.300 -4.407 -6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.905 -4.055 -6.669 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.688 -2.629 -9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.124 -3.053 -8.717 1.00 0.00 H new ATOM 940 N ARG A 62 -3.292 0.483 -9.063 1.00 0.00 N ATOM 941 CA ARG A 62 -3.316 1.934 -8.985 1.00 0.00 C ATOM 942 C ARG A 62 -4.051 2.403 -7.737 1.00 0.00 C ATOM 943 O ARG A 62 -5.242 2.144 -7.564 1.00 0.00 O ATOM 944 CB ARG A 62 -3.957 2.544 -10.234 1.00 0.00 C ATOM 945 CG ARG A 62 -2.954 2.875 -11.325 1.00 0.00 C ATOM 946 CD ARG A 62 -3.643 3.398 -12.579 1.00 0.00 C ATOM 947 NE ARG A 62 -2.692 3.984 -13.521 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.027 4.841 -14.490 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.305 5.119 -14.734 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.081 5.399 -15.235 1.00 0.00 N ATOM 0 H ARG A 62 -4.168 0.062 -9.373 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.282 2.275 -8.927 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -4.697 1.849 -10.630 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.490 3.452 -9.953 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.249 3.621 -10.958 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.376 1.984 -11.571 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.179 2.583 -13.065 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.385 4.146 -12.300 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.710 3.722 -13.433 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.038 4.677 -14.179 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.552 5.774 -15.476 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.100 5.173 -15.067 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.334 6.053 -15.975 1.00 0.00 H new ATOM 964 N TYR A 63 -3.325 3.072 -6.861 1.00 0.00 N ATOM 965 CA TYR A 63 -3.905 3.642 -5.654 1.00 0.00 C ATOM 966 C TYR A 63 -4.076 5.140 -5.849 1.00 0.00 C ATOM 967 O TYR A 63 -3.148 5.819 -6.292 1.00 0.00 O ATOM 968 CB TYR A 63 -3.016 3.364 -4.436 1.00 0.00 C ATOM 969 CG TYR A 63 -2.745 1.893 -4.189 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.834 1.191 -4.968 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.400 1.207 -3.176 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.581 -0.148 -4.741 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.151 -0.134 -2.944 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.245 -0.808 -3.732 1.00 0.00 C ATOM 975 OH TYR A 63 -1.996 -2.142 -3.508 1.00 0.00 O ATOM 0 H TYR A 63 -2.323 3.236 -6.962 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.875 3.180 -5.471 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.065 3.880 -4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.489 3.789 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.314 1.701 -5.765 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.116 1.729 -2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.864 -0.675 -5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.666 -0.651 -2.147 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.102 -2.368 -3.840 1.00 0.00 H new ATOM 985 N ILE A 64 -5.258 5.649 -5.536 1.00 0.00 N ATOM 986 CA ILE A 64 -5.571 7.046 -5.787 1.00 0.00 C ATOM 987 C ILE A 64 -5.765 7.798 -4.476 1.00 0.00 C ATOM 988 O ILE A 64 -6.352 7.273 -3.527 1.00 0.00 O ATOM 989 CB ILE A 64 -6.846 7.188 -6.655 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.689 6.413 -7.967 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.143 8.656 -6.939 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.913 6.470 -8.857 1.00 0.00 C ATOM 0 H ILE A 64 -6.015 5.116 -5.108 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.729 7.477 -6.329 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.686 6.768 -6.101 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -5.834 6.811 -8.514 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -6.465 5.371 -7.739 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.042 8.734 -7.550 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.297 9.185 -5.998 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.303 9.101 -7.472 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.728 5.899 -9.767 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -8.767 6.045 -8.329 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.126 7.507 -9.116 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.252 9.015 -4.418 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.438 9.858 -3.251 1.00 0.00 C ATOM 1006 C HIS A 65 -6.762 10.610 -3.368 1.00 0.00 C ATOM 1007 O HIS A 65 -7.161 11.008 -4.463 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.275 10.840 -3.105 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.252 11.550 -1.787 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -4.841 12.780 -1.624 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.706 11.159 -0.610 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.641 13.109 -0.358 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -3.958 12.159 0.294 1.00 0.00 N ATOM 0 H HIS A 65 -4.704 9.441 -5.165 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.463 9.230 -2.361 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.337 10.301 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.331 11.578 -3.905 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.175 10.238 -0.420 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.985 14.028 0.093 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.679 12.176 1.275 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.425 10.805 -2.234 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.743 11.427 -2.188 1.00 0.00 C ATOM 1023 C GLU A 66 -8.778 12.802 -2.865 1.00 0.00 C ATOM 1024 O GLU A 66 -9.812 13.210 -3.395 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.217 11.518 -0.733 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.253 12.229 0.213 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.468 13.733 0.278 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.607 14.160 0.557 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.493 14.494 0.087 1.00 0.00 O ATOM 0 H GLU A 66 -7.063 10.536 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.425 10.795 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.175 12.037 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.392 10.509 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.363 11.810 1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.230 12.029 -0.106 1.00 0.00 H new ATOM 1036 N SER A 67 -7.655 13.503 -2.867 1.00 0.00 N ATOM 1037 CA SER A 67 -7.607 14.830 -3.454 1.00 0.00 C ATOM 1038 C SER A 67 -7.671 14.759 -4.973 1.00 0.00 C ATOM 1039 O SER A 67 -8.213 15.654 -5.623 1.00 0.00 O ATOM 1040 CB SER A 67 -6.341 15.563 -3.009 1.00 0.00 C ATOM 1041 OG SER A 67 -6.311 16.894 -3.501 1.00 0.00 O ATOM 0 H SER A 67 -6.773 13.178 -2.472 1.00 0.00 H new ATOM 0 HA SER A 67 -8.477 15.386 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.290 15.575 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.463 15.023 -3.363 1.00 0.00 H new ATOM 0 HG SER A 67 -5.491 17.336 -3.198 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.145 13.683 -5.533 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.135 13.515 -6.975 1.00 0.00 C ATOM 1049 C PHE A 68 -8.498 13.029 -7.454 1.00 0.00 C ATOM 1050 O PHE A 68 -8.912 13.318 -8.578 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.036 12.528 -7.387 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.782 12.481 -8.869 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.104 13.514 -9.500 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -6.216 11.406 -9.630 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.865 13.476 -10.861 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.979 11.362 -10.991 1.00 0.00 C ATOM 1057 CZ PHE A 68 -5.303 12.399 -11.607 1.00 0.00 C ATOM 0 H PHE A 68 -6.721 12.915 -5.013 1.00 0.00 H new ATOM 0 HA PHE A 68 -6.925 14.478 -7.441 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.110 12.797 -6.878 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.310 11.530 -7.044 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.759 14.358 -8.921 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.745 10.594 -9.154 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.337 14.287 -11.340 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.321 10.519 -11.573 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.118 12.367 -12.670 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.200 12.332 -6.562 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.487 11.710 -6.872 1.00 0.00 C ATOM 1069 C ALA A 69 -10.956 10.857 -5.701 1.00 0.00 C ATOM 1070 O ALA A 69 -10.519 9.719 -5.541 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.401 10.847 -8.127 1.00 0.00 C ATOM 0 H ALA A 69 -8.892 12.182 -5.601 1.00 0.00 H new ATOM 0 HA ALA A 69 -11.205 12.510 -7.053 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.374 10.400 -8.329 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.103 11.465 -8.974 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -9.664 10.058 -7.976 1.00 0.00 H new