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 31 CYS SG : rot -111:sc= 3.14 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.3 K(o=8.3,f=-6.9!) USER MOD Set 1.3: A 56 CYS SG : rot 116:sc= 2.48 USER MOD Set 1.4: A 63 TYR OH : rot 22:sc= 1.39 USER MOD Single : A 25 SER OG : rot 108:sc= 1.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0413 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc=-0.00721 X(o=-0.0072,f=-0.00064) USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= -1.33 USER MOD Single : A 65 HIS : no HD1:sc= 0.63 K(o=0.63,f=-4.4!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.121 1.806 -5.993 1.00 0.00 N ATOM 352 CA VAL A 22 -8.163 1.934 -4.549 1.00 0.00 C ATOM 353 C VAL A 22 -7.935 3.381 -4.137 1.00 0.00 C ATOM 354 O VAL A 22 -6.911 3.980 -4.472 1.00 0.00 O ATOM 355 CB VAL A 22 -7.109 1.033 -3.867 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.245 1.098 -2.351 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.233 -0.407 -4.361 1.00 0.00 C ATOM 0 HA VAL A 22 -9.152 1.613 -4.223 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.119 1.401 -4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.494 0.457 -1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.100 2.125 -2.016 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.239 0.759 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.483 -1.026 -3.869 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.227 -0.788 -4.127 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.078 -0.436 -5.439 1.00 0.00 H new ATOM 367 N VAL A 23 -8.903 3.943 -3.433 1.00 0.00 N ATOM 368 CA VAL A 23 -8.787 5.298 -2.925 1.00 0.00 C ATOM 369 C VAL A 23 -8.149 5.281 -1.544 1.00 0.00 C ATOM 370 O VAL A 23 -8.624 4.591 -0.639 1.00 0.00 O ATOM 371 CB VAL A 23 -10.158 6.000 -2.854 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.015 7.438 -2.379 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.851 5.950 -4.210 1.00 0.00 C ATOM 0 H VAL A 23 -9.781 3.479 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.158 5.858 -3.616 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.773 5.468 -2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.998 7.907 -2.339 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.566 7.450 -1.386 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.378 7.988 -3.072 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.817 6.450 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.233 6.453 -4.953 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.999 4.911 -4.505 1.00 0.00 H new ATOM 383 N VAL A 24 -7.070 6.032 -1.391 1.00 0.00 N ATOM 384 CA VAL A 24 -6.322 6.046 -0.146 1.00 0.00 C ATOM 385 C VAL A 24 -6.206 7.454 0.412 1.00 0.00 C ATOM 386 O VAL A 24 -6.312 8.442 -0.317 1.00 0.00 O ATOM 387 CB VAL A 24 -4.903 5.452 -0.321 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.975 3.966 -0.646 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.137 6.198 -1.405 1.00 0.00 C ATOM 0 H VAL A 24 -6.692 6.641 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.878 5.425 0.556 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.368 5.571 0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.966 3.570 -0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.478 3.440 0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.532 3.823 -1.572 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.143 5.765 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.672 6.116 -2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.047 7.249 -1.129 1.00 0.00 H new ATOM 399 N SER A 25 -6.003 7.533 1.711 1.00 0.00 N ATOM 400 CA SER A 25 -5.792 8.799 2.378 1.00 0.00 C ATOM 401 C SER A 25 -4.382 8.834 2.950 1.00 0.00 C ATOM 402 O SER A 25 -3.932 9.842 3.504 1.00 0.00 O ATOM 403 CB SER A 25 -6.821 8.971 3.494 1.00 0.00 C ATOM 404 OG SER A 25 -6.830 10.294 3.991 1.00 0.00 O ATOM 0 H SER A 25 -5.980 6.724 2.331 1.00 0.00 H new ATOM 0 HA SER A 25 -5.910 9.616 1.666 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.812 8.715 3.119 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.599 8.278 4.305 1.00 0.00 H new ATOM 0 HG SER A 25 -7.647 10.749 3.696 1.00 0.00 H new ATOM 410 N THR A 26 -3.687 7.718 2.805 1.00 0.00 N ATOM 411 CA THR A 26 -2.347 7.571 3.328 1.00 0.00 C ATOM 412 C THR A 26 -1.297 7.890 2.269 1.00 0.00 C ATOM 413 O THR A 26 -1.402 7.445 1.125 1.00 0.00 O ATOM 414 CB THR A 26 -2.134 6.141 3.859 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.864 5.205 3.050 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.579 6.023 5.310 1.00 0.00 C ATOM 0 H THR A 26 -4.039 6.892 2.321 1.00 0.00 H new ATOM 0 HA THR A 26 -2.232 8.282 4.146 1.00 0.00 H new ATOM 0 HB THR A 26 -1.069 5.915 3.808 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.723 4.297 3.392 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.417 5.003 5.658 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.001 6.713 5.925 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.638 6.269 5.387 1.00 0.00 H new ATOM 424 N TRP A 27 -0.300 8.676 2.656 1.00 0.00 N ATOM 425 CA TRP A 27 0.815 8.987 1.780 1.00 0.00 C ATOM 426 C TRP A 27 1.785 7.813 1.760 1.00 0.00 C ATOM 427 O TRP A 27 2.451 7.552 0.755 1.00 0.00 O ATOM 428 CB TRP A 27 1.514 10.269 2.238 1.00 0.00 C ATOM 429 CG TRP A 27 0.647 11.488 2.116 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.008 12.136 3.124 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.332 12.200 0.913 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.700 13.214 2.622 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.507 13.274 1.267 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.687 12.039 -0.430 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.003 14.174 0.326 1.00 0.00 C ATOM 436 CZ3 TRP A 27 0.193 12.931 -1.363 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.640 13.989 -0.982 1.00 0.00 C ATOM 0 H TRP A 27 -0.244 9.110 3.577 1.00 0.00 H new ATOM 0 HA TRP A 27 0.445 9.155 0.769 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.826 10.155 3.276 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.419 10.413 1.647 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.014 11.845 4.164 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.265 13.863 3.170 1.00 0.00 H new ATOM 0 HE3 TRP A 27 1.336 11.231 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.650 14.988 0.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.454 12.809 -2.404 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.004 14.673 -1.734 1.00 0.00 H new ATOM 448 N LYS A 28 1.855 7.107 2.881 1.00 0.00 N ATOM 449 CA LYS A 28 2.582 5.856 2.945 1.00 0.00 C ATOM 450 C LYS A 28 1.589 4.706 2.818 1.00 0.00 C ATOM 451 O LYS A 28 0.808 4.429 3.733 1.00 0.00 O ATOM 452 CB LYS A 28 3.388 5.750 4.248 1.00 0.00 C ATOM 453 CG LYS A 28 2.551 5.858 5.520 1.00 0.00 C ATOM 454 CD LYS A 28 3.399 5.696 6.775 1.00 0.00 C ATOM 455 CE LYS A 28 4.323 6.883 6.991 1.00 0.00 C ATOM 456 NZ LYS A 28 5.075 6.772 8.266 1.00 0.00 N ATOM 0 H LYS A 28 1.414 7.384 3.758 1.00 0.00 H new ATOM 0 HA LYS A 28 3.298 5.810 2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.918 4.797 4.256 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.144 6.535 4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.050 6.826 5.543 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.772 5.096 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.747 5.581 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.991 4.784 6.698 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.025 6.953 6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.738 7.803 6.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.694 7.600 8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.406 6.731 9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.653 5.907 8.254 1.00 0.00 H new ATOM 470 N VAL A 29 1.591 4.061 1.669 1.00 0.00 N ATOM 471 CA VAL A 29 0.596 3.041 1.385 1.00 0.00 C ATOM 472 C VAL A 29 1.147 1.658 1.686 1.00 0.00 C ATOM 473 O VAL A 29 2.351 1.422 1.603 1.00 0.00 O ATOM 474 CB VAL A 29 0.132 3.075 -0.084 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.223 2.395 -0.248 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.094 4.501 -0.612 1.00 0.00 C ATOM 0 H VAL A 29 2.264 4.222 0.920 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.259 3.255 2.026 1.00 0.00 H new ATOM 0 HB VAL A 29 0.859 2.518 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.525 2.434 -1.294 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.149 1.355 0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.965 2.909 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.237 4.496 -1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.599 5.092 -0.013 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.091 4.938 -0.551 1.00 0.00 H new ATOM 486 N ALA A 30 0.252 0.754 2.026 1.00 0.00 N ATOM 487 CA ALA A 30 0.606 -0.626 2.298 1.00 0.00 C ATOM 488 C ALA A 30 -0.082 -1.529 1.286 1.00 0.00 C ATOM 489 O ALA A 30 -1.285 -1.780 1.376 1.00 0.00 O ATOM 490 CB ALA A 30 0.216 -1.013 3.721 1.00 0.00 C ATOM 0 H ALA A 30 -0.743 0.954 2.122 1.00 0.00 H new ATOM 0 HA ALA A 30 1.686 -0.744 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.490 -2.052 3.904 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.738 -0.370 4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.860 -0.894 3.848 1.00 0.00 H new ATOM 496 N CYS A 31 0.676 -1.999 0.311 1.00 0.00 N ATOM 497 CA CYS A 31 0.111 -2.812 -0.744 1.00 0.00 C ATOM 498 C CYS A 31 0.036 -4.247 -0.282 1.00 0.00 C ATOM 499 O CYS A 31 1.035 -4.840 0.128 1.00 0.00 O ATOM 500 CB CYS A 31 0.918 -2.692 -2.029 1.00 0.00 C ATOM 501 SG CYS A 31 0.147 -3.485 -3.459 1.00 0.00 S ATOM 0 H CYS A 31 1.679 -1.831 0.230 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.895 -2.454 -0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.072 -1.636 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.903 -3.132 -1.870 1.00 0.00 H new ATOM 0 HG CYS A 31 0.839 -4.531 -3.801 1.00 0.00 H new ATOM 507 N ASP A 32 -1.157 -4.789 -0.356 1.00 0.00 N ATOM 508 CA ASP A 32 -1.451 -6.075 0.262 1.00 0.00 C ATOM 509 C ASP A 32 -1.676 -7.170 -0.767 1.00 0.00 C ATOM 510 O ASP A 32 -1.558 -8.357 -0.466 1.00 0.00 O ATOM 511 CB ASP A 32 -2.690 -5.943 1.149 1.00 0.00 C ATOM 512 CG ASP A 32 -2.437 -6.352 2.586 1.00 0.00 C ATOM 513 OD1 ASP A 32 -2.628 -7.542 2.914 1.00 0.00 O ATOM 514 OD2 ASP A 32 -2.072 -5.480 3.404 1.00 0.00 O ATOM 0 H ASP A 32 -1.948 -4.362 -0.839 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.585 -6.359 0.859 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.037 -4.910 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.491 -6.557 0.738 1.00 0.00 H new ATOM 519 N GLY A 33 -1.998 -6.763 -1.978 1.00 0.00 N ATOM 520 CA GLY A 33 -2.340 -7.716 -3.013 1.00 0.00 C ATOM 521 C GLY A 33 -3.750 -8.243 -2.849 1.00 0.00 C ATOM 522 O GLY A 33 -4.694 -7.698 -3.415 1.00 0.00 O ATOM 0 H GLY A 33 -2.030 -5.786 -2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.240 -7.243 -3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.636 -8.548 -2.988 1.00 0.00 H new ATOM 591 N HIS A 40 0.771 -10.665 -2.713 1.00 0.00 N ATOM 592 CA HIS A 40 2.212 -10.655 -2.502 1.00 0.00 C ATOM 593 C HIS A 40 2.520 -10.232 -1.063 1.00 0.00 C ATOM 594 O HIS A 40 1.617 -9.792 -0.348 1.00 0.00 O ATOM 595 CB HIS A 40 2.872 -9.683 -3.497 1.00 0.00 C ATOM 596 CG HIS A 40 2.317 -8.289 -3.429 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.475 -7.454 -2.346 1.00 0.00 N ATOM 598 CD2 HIS A 40 1.566 -7.600 -4.324 1.00 0.00 C ATOM 599 CE1 HIS A 40 1.827 -6.320 -2.599 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.258 -6.351 -3.790 1.00 0.00 N ATOM 0 HA HIS A 40 2.611 -11.656 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.944 -9.649 -3.303 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.743 -10.068 -4.509 1.00 0.00 H new ATOM 0 HD1 HIS A 40 2.998 -7.668 -1.497 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.257 -7.961 -5.294 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.773 -5.483 -1.919 1.00 0.00 H new ATOM 608 N PRO A 41 3.784 -10.366 -0.610 1.00 0.00 N ATOM 609 CA PRO A 41 4.210 -9.836 0.690 1.00 0.00 C ATOM 610 C PRO A 41 3.872 -8.356 0.819 1.00 0.00 C ATOM 611 O PRO A 41 3.950 -7.616 -0.156 1.00 0.00 O ATOM 612 CB PRO A 41 5.727 -10.047 0.685 1.00 0.00 C ATOM 613 CG PRO A 41 5.947 -11.181 -0.255 1.00 0.00 C ATOM 614 CD PRO A 41 4.884 -11.055 -1.310 1.00 0.00 C ATOM 0 HA PRO A 41 3.713 -10.327 1.527 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.251 -9.150 0.353 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.098 -10.282 1.683 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.943 -11.135 -0.696 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.872 -12.137 0.263 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.236 -10.481 -2.168 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.573 -12.030 -1.685 1.00 0.00 H new ATOM 622 N ARG A 42 3.493 -7.933 2.012 1.00 0.00 N ATOM 623 CA ARG A 42 3.023 -6.573 2.233 1.00 0.00 C ATOM 624 C ARG A 42 4.138 -5.567 1.968 1.00 0.00 C ATOM 625 O ARG A 42 5.146 -5.548 2.676 1.00 0.00 O ATOM 626 CB ARG A 42 2.518 -6.429 3.666 1.00 0.00 C ATOM 627 CG ARG A 42 1.280 -5.562 3.788 1.00 0.00 C ATOM 628 CD ARG A 42 0.817 -5.450 5.232 1.00 0.00 C ATOM 629 NE ARG A 42 0.705 -6.753 5.891 1.00 0.00 N ATOM 630 CZ ARG A 42 -0.455 -7.339 6.186 1.00 0.00 C ATOM 631 NH1 ARG A 42 -1.593 -6.845 5.726 1.00 0.00 N ATOM 632 NH2 ARG A 42 -0.473 -8.459 6.887 1.00 0.00 N ATOM 0 H ARG A 42 3.501 -8.515 2.850 1.00 0.00 H new ATOM 0 HA ARG A 42 2.206 -6.370 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.299 -7.419 4.067 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.311 -6.004 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.491 -4.568 3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.479 -5.982 3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 42 1.517 -4.826 5.787 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.150 -4.948 5.262 1.00 0.00 H new ATOM 0 HE ARG A 42 1.566 -7.241 6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.587 -6.010 5.141 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.476 -7.300 5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.402 -8.877 7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.362 -8.906 7.112 1.00 0.00 H new ATOM 646 N VAL A 43 3.955 -4.737 0.950 1.00 0.00 N ATOM 647 CA VAL A 43 4.970 -3.759 0.566 1.00 0.00 C ATOM 648 C VAL A 43 4.492 -2.358 0.923 1.00 0.00 C ATOM 649 O VAL A 43 3.290 -2.113 1.015 1.00 0.00 O ATOM 650 CB VAL A 43 5.269 -3.793 -0.952 1.00 0.00 C ATOM 651 CG1 VAL A 43 6.558 -3.061 -1.282 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.314 -5.215 -1.479 1.00 0.00 C ATOM 0 H VAL A 43 3.114 -4.720 0.374 1.00 0.00 H new ATOM 0 HA VAL A 43 5.881 -4.015 1.106 1.00 0.00 H new ATOM 0 HB VAL A 43 4.449 -3.275 -1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.737 -3.105 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.475 -2.020 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.389 -3.532 -0.757 1.00 0.00 H new ATOM 0 HG21 VAL A 43 5.526 -5.200 -2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.096 -5.770 -0.961 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.352 -5.698 -1.307 1.00 0.00 H new ATOM 662 N TRP A 44 5.427 -1.446 1.101 1.00 0.00 N ATOM 663 CA TRP A 44 5.112 -0.079 1.439 1.00 0.00 C ATOM 664 C TRP A 44 5.418 0.834 0.265 1.00 0.00 C ATOM 665 O TRP A 44 6.510 0.781 -0.305 1.00 0.00 O ATOM 666 CB TRP A 44 5.921 0.350 2.655 1.00 0.00 C ATOM 667 CG TRP A 44 5.577 -0.414 3.895 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.210 -1.521 4.372 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.514 -0.132 4.811 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.610 -1.946 5.530 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.565 -1.110 5.821 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.525 0.852 4.876 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.666 -1.132 6.882 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.632 0.829 5.930 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.708 -0.156 6.922 1.00 0.00 C ATOM 0 H TRP A 44 6.426 -1.635 1.015 1.00 0.00 H new ATOM 0 HA TRP A 44 4.050 -0.007 1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.982 0.222 2.440 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.758 1.413 2.835 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.061 -1.996 3.906 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.896 -2.753 6.084 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.459 1.617 4.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.722 -1.892 7.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.862 1.584 5.990 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.997 -0.145 7.735 1.00 0.00 H new ATOM 686 N LEU A 45 4.451 1.664 -0.097 1.00 0.00 N ATOM 687 CA LEU A 45 4.603 2.588 -1.201 1.00 0.00 C ATOM 688 C LEU A 45 4.628 4.014 -0.682 1.00 0.00 C ATOM 689 O LEU A 45 4.161 4.288 0.425 1.00 0.00 O ATOM 690 CB LEU A 45 3.454 2.422 -2.196 1.00 0.00 C ATOM 691 CG LEU A 45 3.308 1.023 -2.795 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.099 0.967 -3.714 1.00 0.00 C ATOM 693 CD2 LEU A 45 4.570 0.628 -3.547 1.00 0.00 C ATOM 0 H LEU A 45 3.544 1.713 0.367 1.00 0.00 H new ATOM 0 HA LEU A 45 5.543 2.372 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.521 2.685 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.593 3.135 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 45 3.159 0.312 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.007 -0.035 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.200 1.207 -3.147 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.222 1.689 -4.522 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.446 -0.371 -3.966 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.751 1.340 -4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.418 0.632 -2.862 1.00 0.00 H new ATOM 705 N SER A 46 5.160 4.912 -1.487 1.00 0.00 N ATOM 706 CA SER A 46 5.264 6.316 -1.121 1.00 0.00 C ATOM 707 C SER A 46 4.606 7.177 -2.188 1.00 0.00 C ATOM 708 O SER A 46 5.081 7.240 -3.324 1.00 0.00 O ATOM 709 CB SER A 46 6.739 6.705 -0.952 1.00 0.00 C ATOM 710 OG SER A 46 6.891 8.064 -0.562 1.00 0.00 O ATOM 0 H SER A 46 5.532 4.693 -2.411 1.00 0.00 H new ATOM 0 HA SER A 46 4.751 6.480 -0.174 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.201 6.060 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.268 6.536 -1.890 1.00 0.00 H new ATOM 0 HG SER A 46 7.844 8.271 -0.463 1.00 0.00 H new ATOM 716 N ILE A 47 3.502 7.817 -1.831 1.00 0.00 N ATOM 717 CA ILE A 47 2.800 8.698 -2.754 1.00 0.00 C ATOM 718 C ILE A 47 3.418 10.089 -2.735 1.00 0.00 C ATOM 719 O ILE A 47 3.543 10.710 -1.675 1.00 0.00 O ATOM 720 CB ILE A 47 1.294 8.815 -2.420 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.608 7.452 -2.533 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.616 9.825 -3.339 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.885 7.495 -2.286 1.00 0.00 C ATOM 0 H ILE A 47 3.073 7.743 -0.909 1.00 0.00 H new ATOM 0 HA ILE A 47 2.898 8.256 -3.745 1.00 0.00 H new ATOM 0 HB ILE A 47 1.201 9.165 -1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.790 7.046 -3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.065 6.766 -1.820 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.442 9.892 -3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.082 10.802 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.723 9.504 -4.375 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.299 6.491 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.077 7.870 -1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.356 8.154 -3.015 1.00 0.00 H new ATOM 735 N PRO A 48 3.836 10.581 -3.905 1.00 0.00 N ATOM 736 CA PRO A 48 4.372 11.932 -4.048 1.00 0.00 C ATOM 737 C PRO A 48 3.308 12.988 -3.746 1.00 0.00 C ATOM 738 O PRO A 48 2.164 12.887 -4.198 1.00 0.00 O ATOM 739 CB PRO A 48 4.810 11.999 -5.515 1.00 0.00 C ATOM 740 CG PRO A 48 4.874 10.583 -5.975 1.00 0.00 C ATOM 741 CD PRO A 48 3.833 9.855 -5.182 1.00 0.00 C ATOM 0 HA PRO A 48 5.188 12.132 -3.353 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.101 12.574 -6.111 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.779 12.488 -5.614 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.675 10.509 -7.044 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.864 10.160 -5.805 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.857 9.890 -5.666 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.086 8.803 -5.051 1.00 0.00 H new ATOM 749 N HIS A 49 3.698 14.006 -2.991 1.00 0.00 N ATOM 750 CA HIS A 49 2.758 14.988 -2.464 1.00 0.00 C ATOM 751 C HIS A 49 2.269 15.954 -3.538 1.00 0.00 C ATOM 752 O HIS A 49 1.274 16.651 -3.341 1.00 0.00 O ATOM 753 CB HIS A 49 3.397 15.775 -1.315 1.00 0.00 C ATOM 754 CG HIS A 49 3.614 14.974 -0.066 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.048 15.305 1.141 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.361 13.867 0.165 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.435 14.443 2.060 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.236 13.556 1.499 1.00 0.00 N ATOM 0 H HIS A 49 4.669 14.175 -2.727 1.00 0.00 H new ATOM 0 HA HIS A 49 1.894 14.436 -2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.356 16.171 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.764 16.630 -1.079 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.947 13.328 -0.565 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.145 14.460 3.100 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.686 12.773 1.974 1.00 0.00 H new ATOM 767 N GLU A 50 2.958 16.012 -4.667 1.00 0.00 N ATOM 768 CA GLU A 50 2.569 16.935 -5.726 1.00 0.00 C ATOM 769 C GLU A 50 1.814 16.224 -6.844 1.00 0.00 C ATOM 770 O GLU A 50 1.498 16.829 -7.867 1.00 0.00 O ATOM 771 CB GLU A 50 3.775 17.698 -6.292 1.00 0.00 C ATOM 772 CG GLU A 50 4.912 16.823 -6.801 1.00 0.00 C ATOM 773 CD GLU A 50 5.685 16.162 -5.683 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.508 16.844 -5.039 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.457 14.965 -5.430 1.00 0.00 O ATOM 0 H GLU A 50 3.777 15.441 -4.874 1.00 0.00 H new ATOM 0 HA GLU A 50 1.896 17.663 -5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.433 18.333 -7.109 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.164 18.358 -5.517 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.507 16.055 -7.460 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.592 17.430 -7.398 1.00 0.00 H new ATOM 782 N THR A 51 1.509 14.953 -6.647 1.00 0.00 N ATOM 783 CA THR A 51 0.704 14.216 -7.606 1.00 0.00 C ATOM 784 C THR A 51 -0.549 13.654 -6.938 1.00 0.00 C ATOM 785 O THR A 51 -1.667 14.067 -7.252 1.00 0.00 O ATOM 786 CB THR A 51 1.508 13.081 -8.268 1.00 0.00 C ATOM 787 OG1 THR A 51 2.277 12.381 -7.281 1.00 0.00 O ATOM 788 CG2 THR A 51 2.429 13.627 -9.351 1.00 0.00 C ATOM 0 H THR A 51 1.805 14.411 -5.835 1.00 0.00 H new ATOM 0 HA THR A 51 0.405 14.915 -8.387 1.00 0.00 H new ATOM 0 HB THR A 51 0.803 12.390 -8.731 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.783 11.661 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.986 12.806 -9.803 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.835 14.127 -10.116 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.127 14.339 -8.910 1.00 0.00 H new ATOM 796 N GLY A 52 -0.357 12.733 -5.999 1.00 0.00 N ATOM 797 CA GLY A 52 -1.481 12.157 -5.282 1.00 0.00 C ATOM 798 C GLY A 52 -1.975 10.863 -5.902 1.00 0.00 C ATOM 799 O GLY A 52 -3.127 10.473 -5.706 1.00 0.00 O ATOM 0 H GLY A 52 0.557 12.375 -5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.189 11.971 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.298 12.878 -5.258 1.00 0.00 H new ATOM 803 N PHE A 53 -1.108 10.194 -6.650 1.00 0.00 N ATOM 804 CA PHE A 53 -1.452 8.921 -7.266 1.00 0.00 C ATOM 805 C PHE A 53 -0.202 8.076 -7.473 1.00 0.00 C ATOM 806 O PHE A 53 0.901 8.614 -7.588 1.00 0.00 O ATOM 807 CB PHE A 53 -2.180 9.142 -8.599 1.00 0.00 C ATOM 808 CG PHE A 53 -1.425 9.970 -9.605 1.00 0.00 C ATOM 809 CD1 PHE A 53 -0.545 9.378 -10.495 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.609 11.342 -9.670 1.00 0.00 C ATOM 811 CE1 PHE A 53 0.142 10.138 -11.424 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.927 12.106 -10.598 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.053 11.504 -11.476 1.00 0.00 C ATOM 0 H PHE A 53 -0.159 10.513 -6.845 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.124 8.386 -6.595 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.400 8.170 -9.042 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.137 9.624 -8.398 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.393 8.309 -10.463 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.295 11.821 -8.986 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.830 9.664 -12.108 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.079 13.175 -10.635 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.479 12.099 -12.204 1.00 0.00 H new ATOM 823 N VAL A 54 -0.368 6.759 -7.505 1.00 0.00 N ATOM 824 CA VAL A 54 0.759 5.860 -7.707 1.00 0.00 C ATOM 825 C VAL A 54 0.279 4.514 -8.241 1.00 0.00 C ATOM 826 O VAL A 54 -0.818 4.054 -7.910 1.00 0.00 O ATOM 827 CB VAL A 54 1.563 5.658 -6.394 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.719 4.966 -5.328 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.854 4.887 -6.653 1.00 0.00 C ATOM 0 H VAL A 54 -1.268 6.293 -7.394 1.00 0.00 H new ATOM 0 HA VAL A 54 1.421 6.318 -8.442 1.00 0.00 H new ATOM 0 HB VAL A 54 1.831 6.645 -6.017 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.310 4.839 -4.421 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.158 5.574 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.401 3.989 -5.693 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.396 4.760 -5.716 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.616 3.908 -7.070 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.473 5.441 -7.359 1.00 0.00 H new ATOM 839 N GLU A 55 1.082 3.903 -9.098 1.00 0.00 N ATOM 840 CA GLU A 55 0.799 2.563 -9.582 1.00 0.00 C ATOM 841 C GLU A 55 1.728 1.581 -8.888 1.00 0.00 C ATOM 842 O GLU A 55 2.913 1.870 -8.707 1.00 0.00 O ATOM 843 CB GLU A 55 0.985 2.473 -11.100 1.00 0.00 C ATOM 844 CG GLU A 55 0.165 3.484 -11.881 1.00 0.00 C ATOM 845 CD GLU A 55 0.234 3.253 -13.377 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.284 3.544 -13.983 1.00 0.00 O ATOM 847 OE2 GLU A 55 -0.766 2.775 -13.954 1.00 0.00 O ATOM 0 H GLU A 55 1.936 4.316 -9.473 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.239 2.320 -9.357 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.040 2.615 -11.336 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.717 1.469 -11.430 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.874 3.433 -11.556 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.521 4.489 -11.655 1.00 0.00 H new ATOM 854 N CYS A 56 1.198 0.434 -8.494 1.00 0.00 N ATOM 855 CA CYS A 56 1.976 -0.548 -7.758 1.00 0.00 C ATOM 856 C CYS A 56 3.111 -1.096 -8.617 1.00 0.00 C ATOM 857 O CYS A 56 2.885 -1.631 -9.703 1.00 0.00 O ATOM 858 CB CYS A 56 1.080 -1.693 -7.280 1.00 0.00 C ATOM 859 SG CYS A 56 1.917 -2.910 -6.233 1.00 0.00 S ATOM 0 H CYS A 56 0.232 0.161 -8.672 1.00 0.00 H new ATOM 0 HA CYS A 56 2.408 -0.053 -6.889 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.239 -1.274 -6.728 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.667 -2.203 -8.150 1.00 0.00 H new ATOM 0 HG CYS A 56 1.385 -2.901 -5.047 1.00 0.00 H new ATOM 865 N GLY A 57 4.334 -0.960 -8.124 1.00 0.00 N ATOM 866 CA GLY A 57 5.486 -1.467 -8.840 1.00 0.00 C ATOM 867 C GLY A 57 5.711 -2.940 -8.570 1.00 0.00 C ATOM 868 O GLY A 57 6.842 -3.376 -8.366 1.00 0.00 O ATOM 0 H GLY A 57 4.549 -0.505 -7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.347 -1.310 -9.910 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.373 -0.904 -8.548 1.00 0.00 H new ATOM 872 N TYR A 58 4.625 -3.700 -8.573 1.00 0.00 N ATOM 873 CA TYR A 58 4.681 -5.127 -8.294 1.00 0.00 C ATOM 874 C TYR A 58 3.397 -5.787 -8.779 1.00 0.00 C ATOM 875 O TYR A 58 3.429 -6.789 -9.492 1.00 0.00 O ATOM 876 CB TYR A 58 4.862 -5.367 -6.790 1.00 0.00 C ATOM 877 CG TYR A 58 5.503 -6.696 -6.445 1.00 0.00 C ATOM 878 CD1 TYR A 58 4.776 -7.878 -6.472 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.841 -6.759 -6.087 1.00 0.00 C ATOM 880 CE1 TYR A 58 5.368 -9.085 -6.150 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.438 -7.961 -5.762 1.00 0.00 C ATOM 882 CZ TYR A 58 6.698 -9.120 -5.795 1.00 0.00 C ATOM 883 OH TYR A 58 7.293 -10.318 -5.474 1.00 0.00 O ATOM 0 H TYR A 58 3.688 -3.348 -8.767 1.00 0.00 H new ATOM 0 HA TYR A 58 5.532 -5.562 -8.818 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.472 -4.564 -6.376 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.888 -5.310 -6.305 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.732 -7.854 -6.749 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.427 -5.852 -6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.790 -9.997 -6.177 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.481 -7.991 -5.483 1.00 0.00 H new ATOM 0 HH TYR A 58 8.234 -10.166 -5.248 1.00 0.00 H new ATOM 893 N CYS A 59 2.268 -5.202 -8.391 1.00 0.00 N ATOM 894 CA CYS A 59 0.959 -5.696 -8.791 1.00 0.00 C ATOM 895 C CYS A 59 0.329 -4.740 -9.805 1.00 0.00 C ATOM 896 O CYS A 59 0.787 -3.612 -9.974 1.00 0.00 O ATOM 897 CB CYS A 59 0.061 -5.847 -7.558 1.00 0.00 C ATOM 898 SG CYS A 59 -1.517 -6.677 -7.865 1.00 0.00 S ATOM 0 H CYS A 59 2.237 -4.376 -7.793 1.00 0.00 H new ATOM 0 HA CYS A 59 1.070 -6.673 -9.261 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.606 -6.403 -6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.139 -4.857 -7.148 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.191 -6.751 -6.756 1.00 0.00 H new ATOM 904 N ASP A 60 -0.730 -5.195 -10.461 1.00 0.00 N ATOM 905 CA ASP A 60 -1.388 -4.428 -11.512 1.00 0.00 C ATOM 906 C ASP A 60 -2.325 -3.370 -10.924 1.00 0.00 C ATOM 907 O ASP A 60 -2.935 -2.585 -11.651 1.00 0.00 O ATOM 908 CB ASP A 60 -2.167 -5.380 -12.431 1.00 0.00 C ATOM 909 CG ASP A 60 -2.753 -4.690 -13.649 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.976 -4.244 -14.514 1.00 0.00 O ATOM 911 OD2 ASP A 60 -3.999 -4.614 -13.760 1.00 0.00 O ATOM 0 H ASP A 60 -1.157 -6.104 -10.281 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.624 -3.908 -12.091 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.504 -6.181 -12.759 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.972 -5.845 -11.863 1.00 0.00 H new ATOM 916 N ARG A 61 -2.429 -3.344 -9.603 1.00 0.00 N ATOM 917 CA ARG A 61 -3.357 -2.455 -8.926 1.00 0.00 C ATOM 918 C ARG A 61 -2.801 -1.036 -8.802 1.00 0.00 C ATOM 919 O ARG A 61 -1.589 -0.824 -8.759 1.00 0.00 O ATOM 920 CB ARG A 61 -3.704 -3.030 -7.558 1.00 0.00 C ATOM 921 CG ARG A 61 -4.345 -4.405 -7.657 1.00 0.00 C ATOM 922 CD ARG A 61 -4.791 -4.944 -6.310 1.00 0.00 C ATOM 923 NE ARG A 61 -5.346 -6.290 -6.445 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.415 -6.740 -5.789 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.055 -5.965 -4.921 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.841 -7.979 -6.003 1.00 0.00 N ATOM 0 H ARG A 61 -1.878 -3.932 -8.978 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.264 -2.383 -9.526 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.799 -3.096 -6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.383 -2.351 -7.042 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.205 -4.353 -8.325 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.635 -5.101 -8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.945 -4.962 -5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.539 -4.280 -5.877 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.881 -6.931 -7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.729 -5.014 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.872 -6.321 -4.425 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.351 -8.580 -6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.659 -8.330 -5.505 1.00 0.00 H new ATOM 940 N ARG A 62 -3.708 -0.072 -8.728 1.00 0.00 N ATOM 941 CA ARG A 62 -3.357 1.342 -8.749 1.00 0.00 C ATOM 942 C ARG A 62 -3.967 2.048 -7.540 1.00 0.00 C ATOM 943 O ARG A 62 -5.017 1.630 -7.047 1.00 0.00 O ATOM 944 CB ARG A 62 -3.874 1.947 -10.054 1.00 0.00 C ATOM 945 CG ARG A 62 -3.447 3.379 -10.326 1.00 0.00 C ATOM 946 CD ARG A 62 -3.847 3.794 -11.735 1.00 0.00 C ATOM 947 NE ARG A 62 -3.203 2.954 -12.747 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.813 1.978 -13.426 1.00 0.00 C ATOM 949 NH1 ARG A 62 -5.116 1.752 -13.273 1.00 0.00 N ATOM 950 NH2 ARG A 62 -3.109 1.236 -14.270 1.00 0.00 N ATOM 0 H ARG A 62 -4.710 -0.248 -8.652 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.275 1.466 -8.696 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.538 1.323 -10.882 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.963 1.906 -10.046 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.908 4.047 -9.599 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.368 3.473 -10.205 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.930 3.727 -11.841 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.574 4.836 -11.899 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.218 3.126 -12.948 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.661 2.327 -12.631 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.569 1.004 -13.798 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.112 1.413 -14.396 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.564 0.488 -14.794 1.00 0.00 H new ATOM 964 N TYR A 63 -3.316 3.104 -7.057 1.00 0.00 N ATOM 965 CA TYR A 63 -3.776 3.797 -5.866 1.00 0.00 C ATOM 966 C TYR A 63 -3.935 5.290 -6.130 1.00 0.00 C ATOM 967 O TYR A 63 -3.052 5.928 -6.711 1.00 0.00 O ATOM 968 CB TYR A 63 -2.803 3.555 -4.708 1.00 0.00 C ATOM 969 CG TYR A 63 -2.698 2.098 -4.313 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.773 1.258 -4.920 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.537 1.557 -3.350 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.688 -0.079 -4.578 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.456 0.223 -3.000 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.534 -0.591 -3.619 1.00 0.00 C ATOM 975 OH TYR A 63 -2.461 -1.923 -3.278 1.00 0.00 O ATOM 0 H TYR A 63 -2.471 3.494 -7.474 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.754 3.400 -5.593 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.815 3.921 -4.989 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.124 4.137 -3.844 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.108 1.656 -5.672 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.266 2.189 -2.865 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.963 -0.718 -5.060 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.113 -0.180 -2.244 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.578 -2.274 -3.519 1.00 0.00 H new ATOM 985 N ILE A 64 -5.073 5.826 -5.714 1.00 0.00 N ATOM 986 CA ILE A 64 -5.387 7.238 -5.904 1.00 0.00 C ATOM 987 C ILE A 64 -5.732 7.877 -4.563 1.00 0.00 C ATOM 988 O ILE A 64 -6.549 7.343 -3.813 1.00 0.00 O ATOM 989 CB ILE A 64 -6.587 7.422 -6.867 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.285 6.821 -8.244 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.961 8.892 -7.004 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.139 7.490 -8.974 1.00 0.00 C ATOM 0 H ILE A 64 -5.804 5.298 -5.237 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.510 7.718 -6.337 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.436 6.891 -6.438 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.056 5.762 -8.124 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.181 6.885 -8.861 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.806 8.990 -7.686 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.235 9.290 -6.027 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.111 9.449 -7.398 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -4.990 7.006 -9.939 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.372 8.544 -9.129 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.229 7.403 -8.380 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.110 9.009 -4.252 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.420 9.718 -3.019 1.00 0.00 C ATOM 1006 C HIS A 65 -6.824 10.315 -3.117 1.00 0.00 C ATOM 1007 O HIS A 65 -7.251 10.727 -4.196 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.388 10.819 -2.741 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.487 11.407 -1.366 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.282 12.497 -1.102 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.875 11.022 -0.221 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.133 12.752 0.188 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.291 11.883 0.761 1.00 0.00 N ATOM 0 H HIS A 65 -4.396 9.451 -4.831 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.383 9.012 -2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.387 10.410 -2.880 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.512 11.614 -3.476 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.190 10.195 -0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.627 13.557 0.711 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.012 11.865 1.742 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.533 10.354 -1.993 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.909 10.833 -1.950 1.00 0.00 C ATOM 1023 C GLU A 66 -9.060 12.229 -2.566 1.00 0.00 C ATOM 1024 O GLU A 66 -10.101 12.551 -3.141 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.414 10.839 -0.507 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.621 11.744 0.420 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.282 11.911 1.771 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.252 12.688 1.869 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.839 11.274 2.741 1.00 0.00 O ATOM 0 H GLU A 66 -7.170 10.055 -1.088 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.511 10.149 -2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.458 11.153 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.384 9.821 -0.118 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.621 11.332 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.502 12.722 -0.046 1.00 0.00 H new ATOM 1036 N SER A 67 -8.020 13.046 -2.464 1.00 0.00 N ATOM 1037 CA SER A 67 -8.070 14.407 -2.980 1.00 0.00 C ATOM 1038 C SER A 67 -8.020 14.419 -4.506 1.00 0.00 C ATOM 1039 O SER A 67 -8.476 15.368 -5.142 1.00 0.00 O ATOM 1040 CB SER A 67 -6.918 15.235 -2.409 1.00 0.00 C ATOM 1041 OG SER A 67 -6.951 16.571 -2.889 1.00 0.00 O ATOM 0 H SER A 67 -7.133 12.790 -2.030 1.00 0.00 H new ATOM 0 HA SER A 67 -9.015 14.851 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.974 15.237 -1.320 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.968 14.774 -2.679 1.00 0.00 H new ATOM 0 HG SER A 67 -6.203 17.075 -2.505 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.483 13.358 -5.087 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.320 13.284 -6.531 1.00 0.00 C ATOM 1049 C PHE A 68 -8.519 12.587 -7.164 1.00 0.00 C ATOM 1050 O PHE A 68 -8.721 12.645 -8.379 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.030 12.535 -6.869 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.592 12.677 -8.298 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.016 13.857 -8.744 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.753 11.633 -9.197 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.607 13.992 -10.056 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.346 11.764 -10.511 1.00 0.00 C ATOM 1057 CZ PHE A 68 -4.772 12.945 -10.940 1.00 0.00 C ATOM 0 H PHE A 68 -7.153 12.536 -4.581 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.258 14.295 -6.933 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.233 12.896 -6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.169 11.477 -6.647 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.886 14.680 -8.057 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.201 10.708 -8.866 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.158 14.916 -10.390 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.476 10.944 -11.202 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.453 13.049 -11.966 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.335 11.962 -6.321 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.486 11.182 -6.780 1.00 0.00 C ATOM 1069 C ALA A 69 -11.587 12.073 -7.361 1.00 0.00 C ATOM 1070 O ALA A 69 -12.553 11.583 -7.945 1.00 0.00 O ATOM 1071 CB ALA A 69 -11.040 10.341 -5.639 1.00 0.00 C ATOM 0 H ALA A 69 -9.221 11.979 -5.308 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.139 10.526 -7.578 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.895 9.766 -5.993 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.268 9.660 -5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.354 10.994 -4.825 1.00 0.00 H new