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 -114:sc= 1.37 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.44 K(o=3.9,f=-7.7!) USER MOD Set 1.3: A 63 TYR OH : rot -125:sc= 1.1 USER MOD Single : A 25 SER OG : rot 42:sc= 1.15 USER MOD Single : A 26 THR OG1 : rot 116:sc= 0.247 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 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.23 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.859 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 170:sc= -0.348 USER MOD Single : A 65 HIS : no HD1:sc= 0.22 K(o=0.22,f=-4.5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.810 1.977 -6.178 1.00 0.00 N ATOM 352 CA VAL A 22 -8.809 2.087 -4.732 1.00 0.00 C ATOM 353 C VAL A 22 -8.404 3.493 -4.303 1.00 0.00 C ATOM 354 O VAL A 22 -7.269 3.921 -4.523 1.00 0.00 O ATOM 355 CB VAL A 22 -7.861 1.051 -4.082 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.906 1.153 -2.561 1.00 0.00 C ATOM 357 CG2 VAL A 22 -8.221 -0.358 -4.537 1.00 0.00 C ATOM 0 HA VAL A 22 -9.824 1.883 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.843 1.269 -4.405 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.232 0.415 -2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.597 2.152 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.922 0.965 -2.214 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.545 -1.075 -4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.247 -0.584 -4.245 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.129 -0.425 -5.621 1.00 0.00 H new ATOM 367 N VAL A 23 -9.350 4.210 -3.714 1.00 0.00 N ATOM 368 CA VAL A 23 -9.102 5.559 -3.229 1.00 0.00 C ATOM 369 C VAL A 23 -8.630 5.516 -1.778 1.00 0.00 C ATOM 370 O VAL A 23 -9.311 4.970 -0.911 1.00 0.00 O ATOM 371 CB VAL A 23 -10.369 6.430 -3.335 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.097 7.852 -2.869 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.894 6.437 -4.762 1.00 0.00 C ATOM 0 H VAL A 23 -10.302 3.877 -3.560 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.325 6.002 -3.852 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.128 5.997 -2.683 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.008 8.444 -2.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.770 7.838 -1.829 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.317 8.295 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.789 7.057 -4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.131 6.840 -5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.139 5.419 -5.065 1.00 0.00 H new ATOM 383 N VAL A 24 -7.467 6.089 -1.527 1.00 0.00 N ATOM 384 CA VAL A 24 -6.854 6.036 -0.210 1.00 0.00 C ATOM 385 C VAL A 24 -6.843 7.405 0.451 1.00 0.00 C ATOM 386 O VAL A 24 -6.810 8.440 -0.217 1.00 0.00 O ATOM 387 CB VAL A 24 -5.413 5.479 -0.276 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.425 4.020 -0.708 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.555 6.312 -1.217 1.00 0.00 C ATOM 0 H VAL A 24 -6.924 6.600 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.461 5.360 0.392 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.977 5.538 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.403 3.644 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.999 3.433 0.009 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.882 3.936 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.546 5.902 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.986 6.290 -2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.518 7.341 -0.860 1.00 0.00 H new ATOM 399 N SER A 25 -6.880 7.398 1.771 1.00 0.00 N ATOM 400 CA SER A 25 -6.875 8.621 2.549 1.00 0.00 C ATOM 401 C SER A 25 -5.480 8.854 3.121 1.00 0.00 C ATOM 402 O SER A 25 -5.228 9.837 3.821 1.00 0.00 O ATOM 403 CB SER A 25 -7.910 8.506 3.673 1.00 0.00 C ATOM 404 OG SER A 25 -8.064 9.727 4.378 1.00 0.00 O ATOM 0 H SER A 25 -6.914 6.547 2.332 1.00 0.00 H new ATOM 0 HA SER A 25 -7.136 9.469 1.916 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.870 8.206 3.253 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.607 7.722 4.367 1.00 0.00 H new ATOM 0 HG SER A 25 -8.068 10.473 3.743 1.00 0.00 H new ATOM 410 N THR A 26 -4.580 7.935 2.808 1.00 0.00 N ATOM 411 CA THR A 26 -3.211 7.988 3.297 1.00 0.00 C ATOM 412 C THR A 26 -2.230 8.193 2.149 1.00 0.00 C ATOM 413 O THR A 26 -2.542 7.897 0.996 1.00 0.00 O ATOM 414 CB THR A 26 -2.849 6.696 4.052 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.254 5.546 3.291 1.00 0.00 O ATOM 416 CG2 THR A 26 -3.514 6.668 5.418 1.00 0.00 C ATOM 0 H THR A 26 -4.777 7.133 2.209 1.00 0.00 H new ATOM 0 HA THR A 26 -3.140 8.834 3.981 1.00 0.00 H new ATOM 0 HB THR A 26 -1.768 6.673 4.189 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.463 5.026 3.038 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.245 5.747 5.935 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.178 7.524 6.004 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.596 6.713 5.297 1.00 0.00 H new ATOM 424 N TRP A 27 -1.047 8.701 2.468 1.00 0.00 N ATOM 425 CA TRP A 27 -0.013 8.900 1.466 1.00 0.00 C ATOM 426 C TRP A 27 0.863 7.661 1.359 1.00 0.00 C ATOM 427 O TRP A 27 1.445 7.387 0.312 1.00 0.00 O ATOM 428 CB TRP A 27 0.834 10.123 1.803 1.00 0.00 C ATOM 429 CG TRP A 27 0.087 11.416 1.683 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.429 12.164 2.701 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.234 12.110 0.471 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.043 13.282 2.198 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.939 13.273 0.832 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.010 11.863 -0.884 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.401 14.187 -0.111 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.452 12.771 -1.821 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.151 13.920 -1.431 1.00 0.00 C ATOM 0 H TRP A 27 -0.781 8.982 3.412 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.494 9.072 0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.213 10.024 2.820 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.700 10.150 1.141 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.363 11.912 3.749 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.503 14.004 2.752 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.549 10.980 -1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.938 15.075 0.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.270 12.590 -2.870 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.500 14.609 -2.186 1.00 0.00 H new ATOM 448 N LYS A 28 0.958 6.919 2.452 1.00 0.00 N ATOM 449 CA LYS A 28 1.673 5.654 2.450 1.00 0.00 C ATOM 450 C LYS A 28 0.697 4.505 2.293 1.00 0.00 C ATOM 451 O LYS A 28 -0.400 4.526 2.860 1.00 0.00 O ATOM 452 CB LYS A 28 2.463 5.463 3.742 1.00 0.00 C ATOM 453 CG LYS A 28 3.703 6.330 3.857 1.00 0.00 C ATOM 454 CD LYS A 28 4.509 5.928 5.078 1.00 0.00 C ATOM 455 CE LYS A 28 5.805 6.711 5.200 1.00 0.00 C ATOM 456 NZ LYS A 28 6.608 6.253 6.366 1.00 0.00 N ATOM 0 H LYS A 28 0.549 7.172 3.351 1.00 0.00 H new ATOM 0 HA LYS A 28 2.370 5.668 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.808 5.674 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.758 4.417 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.313 6.227 2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.417 7.379 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.908 6.084 5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.735 4.863 5.026 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.389 6.596 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.582 7.773 5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.486 6.807 6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.059 6.386 7.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.841 5.246 6.253 1.00 0.00 H new ATOM 470 N VAL A 29 1.087 3.513 1.513 1.00 0.00 N ATOM 471 CA VAL A 29 0.297 2.317 1.369 1.00 0.00 C ATOM 472 C VAL A 29 1.163 1.078 1.541 1.00 0.00 C ATOM 473 O VAL A 29 2.127 0.858 0.804 1.00 0.00 O ATOM 474 CB VAL A 29 -0.431 2.255 0.012 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.622 3.200 -0.007 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.515 2.573 -1.137 1.00 0.00 C ATOM 0 H VAL A 29 1.951 3.518 0.970 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.460 2.346 2.152 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.795 1.236 -0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.120 3.139 -0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.322 2.919 0.780 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.279 4.221 0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.028 2.521 -2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.921 3.576 -1.007 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.331 1.850 -1.148 1.00 0.00 H new ATOM 486 N ALA A 30 0.826 0.284 2.540 1.00 0.00 N ATOM 487 CA ALA A 30 1.517 -0.970 2.779 1.00 0.00 C ATOM 488 C ALA A 30 0.819 -2.074 2.008 1.00 0.00 C ATOM 489 O ALA A 30 -0.153 -2.660 2.483 1.00 0.00 O ATOM 490 CB ALA A 30 1.557 -1.291 4.267 1.00 0.00 C ATOM 0 H ALA A 30 0.076 0.486 3.201 1.00 0.00 H new ATOM 0 HA ALA A 30 2.548 -0.885 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.080 -2.235 4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.081 -0.495 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.539 -1.373 4.649 1.00 0.00 H new ATOM 496 N CYS A 31 1.302 -2.337 0.808 1.00 0.00 N ATOM 497 CA CYS A 31 0.626 -3.246 -0.090 1.00 0.00 C ATOM 498 C CYS A 31 1.041 -4.672 0.186 1.00 0.00 C ATOM 499 O CYS A 31 2.226 -4.999 0.238 1.00 0.00 O ATOM 500 CB CYS A 31 0.905 -2.881 -1.545 1.00 0.00 C ATOM 501 SG CYS A 31 -0.033 -3.853 -2.752 1.00 0.00 S ATOM 0 H CYS A 31 2.161 -1.932 0.435 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.446 -3.158 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.679 -1.825 -1.692 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.969 -3.009 -1.742 1.00 0.00 H new ATOM 0 HG CYS A 31 0.784 -4.591 -3.443 1.00 0.00 H new ATOM 507 N ASP A 32 0.047 -5.505 0.369 1.00 0.00 N ATOM 508 CA ASP A 32 0.253 -6.918 0.639 1.00 0.00 C ATOM 509 C ASP A 32 -0.297 -7.723 -0.533 1.00 0.00 C ATOM 510 O ASP A 32 -0.353 -8.951 -0.515 1.00 0.00 O ATOM 511 CB ASP A 32 -0.451 -7.292 1.951 1.00 0.00 C ATOM 512 CG ASP A 32 0.012 -8.612 2.542 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.049 -8.623 3.243 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.683 -9.632 2.356 1.00 0.00 O ATOM 0 H ASP A 32 -0.934 -5.227 0.336 1.00 0.00 H new ATOM 0 HA ASP A 32 1.315 -7.140 0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.284 -6.500 2.681 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.525 -7.341 1.774 1.00 0.00 H new ATOM 519 N GLY A 33 -0.694 -6.994 -1.572 1.00 0.00 N ATOM 520 CA GLY A 33 -1.256 -7.612 -2.750 1.00 0.00 C ATOM 521 C GLY A 33 -2.769 -7.590 -2.741 1.00 0.00 C ATOM 522 O GLY A 33 -3.380 -6.762 -2.058 1.00 0.00 O ATOM 0 H GLY A 33 -0.634 -5.977 -1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.892 -7.095 -3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.910 -8.643 -2.817 1.00 0.00 H new ATOM 591 N HIS A 40 1.237 -10.341 -2.783 1.00 0.00 N ATOM 592 CA HIS A 40 2.693 -10.387 -2.842 1.00 0.00 C ATOM 593 C HIS A 40 3.262 -10.008 -1.474 1.00 0.00 C ATOM 594 O HIS A 40 2.508 -9.567 -0.609 1.00 0.00 O ATOM 595 CB HIS A 40 3.216 -9.431 -3.936 1.00 0.00 C ATOM 596 CG HIS A 40 2.812 -7.988 -3.765 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.110 -7.223 -2.657 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.120 -7.169 -4.602 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.602 -6.005 -2.844 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.991 -5.915 -4.009 1.00 0.00 N ATOM 0 HA HIS A 40 3.016 -11.396 -3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.304 -9.488 -3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.859 -9.781 -4.905 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.629 -7.535 -1.836 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.733 -7.446 -5.571 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.681 -5.196 -2.133 1.00 0.00 H new ATOM 608 N PRO A 41 4.580 -10.191 -1.240 1.00 0.00 N ATOM 609 CA PRO A 41 5.230 -9.735 -0.005 1.00 0.00 C ATOM 610 C PRO A 41 4.898 -8.279 0.292 1.00 0.00 C ATOM 611 O PRO A 41 4.827 -7.452 -0.614 1.00 0.00 O ATOM 612 CB PRO A 41 6.732 -9.901 -0.285 1.00 0.00 C ATOM 613 CG PRO A 41 6.840 -10.209 -1.741 1.00 0.00 C ATOM 614 CD PRO A 41 5.539 -10.857 -2.128 1.00 0.00 C ATOM 0 HA PRO A 41 4.897 -10.300 0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.280 -8.992 -0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.156 -10.704 0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.011 -9.301 -2.320 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.680 -10.875 -1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.301 -10.694 -3.179 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.559 -11.935 -1.969 1.00 0.00 H new ATOM 622 N ARG A 42 4.684 -7.980 1.558 1.00 0.00 N ATOM 623 CA ARG A 42 4.235 -6.656 1.968 1.00 0.00 C ATOM 624 C ARG A 42 5.299 -5.597 1.698 1.00 0.00 C ATOM 625 O ARG A 42 6.415 -5.680 2.210 1.00 0.00 O ATOM 626 CB ARG A 42 3.870 -6.673 3.449 1.00 0.00 C ATOM 627 CG ARG A 42 3.135 -5.431 3.918 1.00 0.00 C ATOM 628 CD ARG A 42 2.582 -5.634 5.316 1.00 0.00 C ATOM 629 NE ARG A 42 1.732 -6.826 5.389 1.00 0.00 N ATOM 630 CZ ARG A 42 1.328 -7.386 6.526 1.00 0.00 C ATOM 631 NH1 ARG A 42 1.697 -6.869 7.694 1.00 0.00 N ATOM 632 NH2 ARG A 42 0.566 -8.472 6.489 1.00 0.00 N ATOM 0 H ARG A 42 4.814 -8.637 2.327 1.00 0.00 H new ATOM 0 HA ARG A 42 3.355 -6.397 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.250 -7.547 3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.781 -6.787 4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.812 -4.576 3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.322 -5.201 3.229 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.405 -5.729 6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.007 -4.757 5.612 1.00 0.00 H new ATOM 0 HE ARG A 42 1.431 -7.253 4.513 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.292 -6.041 7.720 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.386 -7.301 8.564 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.293 -8.873 5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.253 -8.906 7.358 1.00 0.00 H new ATOM 646 N VAL A 43 4.942 -4.611 0.890 1.00 0.00 N ATOM 647 CA VAL A 43 5.857 -3.532 0.536 1.00 0.00 C ATOM 648 C VAL A 43 5.280 -2.196 0.991 1.00 0.00 C ATOM 649 O VAL A 43 4.065 -2.058 1.150 1.00 0.00 O ATOM 650 CB VAL A 43 6.111 -3.464 -0.987 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.300 -2.569 -1.306 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.320 -4.850 -1.572 1.00 0.00 C ATOM 0 H VAL A 43 4.019 -4.534 0.463 1.00 0.00 H new ATOM 0 HA VAL A 43 6.804 -3.735 1.036 1.00 0.00 H new ATOM 0 HB VAL A 43 5.223 -3.030 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.455 -2.540 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.105 -1.561 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.193 -2.964 -0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.496 -4.769 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.181 -5.319 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.432 -5.457 -1.395 1.00 0.00 H new ATOM 662 N TRP A 44 6.146 -1.223 1.191 1.00 0.00 N ATOM 663 CA TRP A 44 5.740 0.096 1.627 1.00 0.00 C ATOM 664 C TRP A 44 5.911 1.101 0.495 1.00 0.00 C ATOM 665 O TRP A 44 7.037 1.453 0.127 1.00 0.00 O ATOM 666 CB TRP A 44 6.576 0.521 2.832 1.00 0.00 C ATOM 667 CG TRP A 44 6.278 -0.260 4.073 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.869 -1.422 4.473 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.312 0.068 5.074 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.329 -1.838 5.665 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.369 -0.938 6.056 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.405 1.119 5.237 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.552 -0.923 7.186 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.595 1.134 6.355 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.673 0.121 7.318 1.00 0.00 C ATOM 0 H TRP A 44 7.152 -1.326 1.055 1.00 0.00 H new ATOM 0 HA TRP A 44 4.688 0.066 1.912 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.633 0.410 2.588 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.403 1.579 3.028 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.647 -1.939 3.932 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.597 -2.679 6.177 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.339 1.906 4.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.609 -1.704 7.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.889 1.941 6.489 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.027 0.163 8.183 1.00 0.00 H new ATOM 686 N LEU A 45 4.801 1.540 -0.075 1.00 0.00 N ATOM 687 CA LEU A 45 4.834 2.507 -1.155 1.00 0.00 C ATOM 688 C LEU A 45 4.387 3.868 -0.642 1.00 0.00 C ATOM 689 O LEU A 45 3.729 3.961 0.398 1.00 0.00 O ATOM 690 CB LEU A 45 3.920 2.058 -2.291 1.00 0.00 C ATOM 691 CG LEU A 45 4.203 0.664 -2.862 1.00 0.00 C ATOM 692 CD1 LEU A 45 3.153 0.287 -3.897 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.595 0.602 -3.477 1.00 0.00 C ATOM 0 H LEU A 45 3.864 1.240 0.195 1.00 0.00 H new ATOM 0 HA LEU A 45 5.854 2.581 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.890 2.082 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.994 2.784 -3.101 1.00 0.00 H new ATOM 0 HG LEU A 45 4.158 -0.052 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.371 -0.706 -4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.167 0.285 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.168 1.012 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.773 -0.397 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.670 1.333 -4.283 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.340 0.826 -2.714 1.00 0.00 H new ATOM 705 N SER A 46 4.730 4.912 -1.376 1.00 0.00 N ATOM 706 CA SER A 46 4.368 6.262 -0.991 1.00 0.00 C ATOM 707 C SER A 46 3.884 7.036 -2.209 1.00 0.00 C ATOM 708 O SER A 46 4.545 7.039 -3.251 1.00 0.00 O ATOM 709 CB SER A 46 5.564 6.973 -0.345 1.00 0.00 C ATOM 710 OG SER A 46 5.213 8.273 0.102 1.00 0.00 O ATOM 0 H SER A 46 5.261 4.849 -2.245 1.00 0.00 H new ATOM 0 HA SER A 46 3.561 6.216 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.929 6.383 0.496 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.380 7.042 -1.064 1.00 0.00 H new ATOM 0 HG SER A 46 5.994 8.701 0.510 1.00 0.00 H new ATOM 716 N ILE A 47 2.733 7.675 -2.077 1.00 0.00 N ATOM 717 CA ILE A 47 2.167 8.466 -3.156 1.00 0.00 C ATOM 718 C ILE A 47 2.942 9.767 -3.318 1.00 0.00 C ATOM 719 O ILE A 47 3.188 10.475 -2.337 1.00 0.00 O ATOM 720 CB ILE A 47 0.676 8.783 -2.901 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.120 7.487 -2.746 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.105 9.627 -4.034 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.587 7.709 -2.457 1.00 0.00 C ATOM 0 H ILE A 47 2.170 7.660 -1.227 1.00 0.00 H new ATOM 0 HA ILE A 47 2.243 7.878 -4.071 1.00 0.00 H new ATOM 0 HB ILE A 47 0.597 9.355 -1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.023 6.899 -3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.315 6.897 -1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.946 9.839 -3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.658 10.564 -4.104 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.194 9.082 -4.974 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.088 6.746 -2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.694 8.270 -1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.038 8.272 -3.274 1.00 0.00 H new ATOM 735 N PRO A 48 3.366 10.080 -4.555 1.00 0.00 N ATOM 736 CA PRO A 48 4.061 11.331 -4.863 1.00 0.00 C ATOM 737 C PRO A 48 3.297 12.548 -4.351 1.00 0.00 C ATOM 738 O PRO A 48 2.142 12.777 -4.725 1.00 0.00 O ATOM 739 CB PRO A 48 4.122 11.341 -6.390 1.00 0.00 C ATOM 740 CG PRO A 48 4.076 9.902 -6.778 1.00 0.00 C ATOM 741 CD PRO A 48 3.212 9.225 -5.750 1.00 0.00 C ATOM 0 HA PRO A 48 5.041 11.384 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.285 11.893 -6.817 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.034 11.819 -6.747 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.661 9.780 -7.778 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.076 9.469 -6.793 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.172 9.169 -6.073 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.541 8.204 -5.558 1.00 0.00 H new ATOM 749 N HIS A 49 3.949 13.324 -3.497 1.00 0.00 N ATOM 750 CA HIS A 49 3.324 14.491 -2.886 1.00 0.00 C ATOM 751 C HIS A 49 3.271 15.646 -3.878 1.00 0.00 C ATOM 752 O HIS A 49 3.999 16.628 -3.747 1.00 0.00 O ATOM 753 CB HIS A 49 4.074 14.921 -1.620 1.00 0.00 C ATOM 754 CG HIS A 49 4.019 13.921 -0.500 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.138 14.019 0.556 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.754 12.808 -0.268 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.336 13.012 1.386 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.313 12.262 0.912 1.00 0.00 N ATOM 0 H HIS A 49 4.915 13.166 -3.210 1.00 0.00 H new ATOM 0 HA HIS A 49 2.307 14.217 -2.605 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.117 15.107 -1.875 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.659 15.866 -1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.543 12.421 -0.896 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.790 12.832 2.300 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.680 11.417 1.350 1.00 0.00 H new ATOM 767 N GLU A 50 2.417 15.498 -4.883 1.00 0.00 N ATOM 768 CA GLU A 50 2.283 16.486 -5.944 1.00 0.00 C ATOM 769 C GLU A 50 1.118 16.130 -6.861 1.00 0.00 C ATOM 770 O GLU A 50 0.443 17.011 -7.389 1.00 0.00 O ATOM 771 CB GLU A 50 3.574 16.570 -6.767 1.00 0.00 C ATOM 772 CG GLU A 50 3.998 15.241 -7.372 1.00 0.00 C ATOM 773 CD GLU A 50 5.127 15.387 -8.364 1.00 0.00 C ATOM 774 OE1 GLU A 50 4.869 15.862 -9.489 1.00 0.00 O ATOM 775 OE2 GLU A 50 6.271 15.017 -8.033 1.00 0.00 O ATOM 0 H GLU A 50 1.800 14.692 -4.985 1.00 0.00 H new ATOM 0 HA GLU A 50 2.091 17.454 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.438 17.297 -7.568 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.377 16.943 -6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.306 14.565 -6.574 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.142 14.782 -7.867 1.00 0.00 H new ATOM 782 N THR A 51 0.891 14.837 -7.049 1.00 0.00 N ATOM 783 CA THR A 51 -0.142 14.374 -7.959 1.00 0.00 C ATOM 784 C THR A 51 -1.335 13.795 -7.203 1.00 0.00 C ATOM 785 O THR A 51 -2.378 14.434 -7.090 1.00 0.00 O ATOM 786 CB THR A 51 0.421 13.323 -8.938 1.00 0.00 C ATOM 787 OG1 THR A 51 1.122 12.300 -8.215 1.00 0.00 O ATOM 788 CG2 THR A 51 1.362 13.967 -9.945 1.00 0.00 C ATOM 0 H THR A 51 1.409 14.092 -6.583 1.00 0.00 H new ATOM 0 HA THR A 51 -0.485 15.239 -8.527 1.00 0.00 H new ATOM 0 HB THR A 51 -0.417 12.880 -9.476 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.474 11.637 -8.845 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.745 13.205 -10.624 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.822 14.723 -10.516 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.194 14.435 -9.418 1.00 0.00 H new ATOM 796 N GLY A 52 -1.172 12.590 -6.679 1.00 0.00 N ATOM 797 CA GLY A 52 -2.254 11.945 -5.965 1.00 0.00 C ATOM 798 C GLY A 52 -2.507 10.527 -6.447 1.00 0.00 C ATOM 799 O GLY A 52 -3.496 9.906 -6.072 1.00 0.00 O ATOM 0 H GLY A 52 -0.310 12.047 -6.735 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.022 11.927 -4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.164 12.533 -6.083 1.00 0.00 H new ATOM 803 N PHE A 53 -1.625 10.021 -7.296 1.00 0.00 N ATOM 804 CA PHE A 53 -1.703 8.635 -7.744 1.00 0.00 C ATOM 805 C PHE A 53 -0.313 8.025 -7.720 1.00 0.00 C ATOM 806 O PHE A 53 0.680 8.745 -7.830 1.00 0.00 O ATOM 807 CB PHE A 53 -2.322 8.537 -9.148 1.00 0.00 C ATOM 808 CG PHE A 53 -1.526 9.212 -10.235 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.668 10.570 -10.480 1.00 0.00 C ATOM 810 CD2 PHE A 53 -0.639 8.486 -11.015 1.00 0.00 C ATOM 811 CE1 PHE A 53 -0.943 11.188 -11.481 1.00 0.00 C ATOM 812 CE2 PHE A 53 0.087 9.100 -12.018 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.063 10.453 -12.249 1.00 0.00 C ATOM 0 H PHE A 53 -0.846 10.548 -7.690 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.352 8.079 -7.067 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.442 7.484 -9.405 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.320 8.975 -9.122 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.353 11.151 -9.881 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.514 7.428 -10.837 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.065 12.246 -11.662 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.771 8.522 -12.621 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.507 10.935 -13.029 1.00 0.00 H new ATOM 823 N VAL A 54 -0.227 6.713 -7.562 1.00 0.00 N ATOM 824 CA VAL A 54 1.077 6.077 -7.446 1.00 0.00 C ATOM 825 C VAL A 54 1.189 4.838 -8.327 1.00 0.00 C ATOM 826 O VAL A 54 2.181 4.675 -9.041 1.00 0.00 O ATOM 827 CB VAL A 54 1.416 5.732 -5.970 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.346 4.842 -5.347 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.796 5.091 -5.855 1.00 0.00 C ATOM 0 H VAL A 54 -1.025 6.079 -7.512 1.00 0.00 H new ATOM 0 HA VAL A 54 1.810 6.802 -7.801 1.00 0.00 H new ATOM 0 HB VAL A 54 1.435 6.668 -5.412 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.614 4.619 -4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.614 5.357 -5.370 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.272 3.912 -5.911 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.004 4.861 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.820 4.172 -6.441 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.550 5.781 -6.232 1.00 0.00 H new ATOM 839 N GLU A 55 0.155 3.991 -8.303 1.00 0.00 N ATOM 840 CA GLU A 55 0.177 2.711 -9.014 1.00 0.00 C ATOM 841 C GLU A 55 1.230 1.791 -8.402 1.00 0.00 C ATOM 842 O GLU A 55 1.725 2.047 -7.302 1.00 0.00 O ATOM 843 CB GLU A 55 0.429 2.911 -10.514 1.00 0.00 C ATOM 844 CG GLU A 55 -0.611 3.791 -11.188 1.00 0.00 C ATOM 845 CD GLU A 55 -0.373 3.956 -12.673 1.00 0.00 C ATOM 846 OE1 GLU A 55 0.588 4.657 -13.051 1.00 0.00 O ATOM 847 OE2 GLU A 55 -1.153 3.392 -13.464 1.00 0.00 O ATOM 0 H GLU A 55 -0.711 4.171 -7.796 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.801 2.243 -8.908 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.415 3.354 -10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.445 1.938 -11.005 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.600 3.361 -11.030 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.610 4.773 -10.714 1.00 0.00 H new ATOM 854 N CYS A 56 1.551 0.713 -9.085 1.00 0.00 N ATOM 855 CA CYS A 56 2.522 -0.230 -8.567 1.00 0.00 C ATOM 856 C CYS A 56 3.403 -0.782 -9.683 1.00 0.00 C ATOM 857 O CYS A 56 2.923 -1.078 -10.774 1.00 0.00 O ATOM 858 CB CYS A 56 1.793 -1.370 -7.858 1.00 0.00 C ATOM 859 SG CYS A 56 2.868 -2.453 -6.884 1.00 0.00 S ATOM 0 H CYS A 56 1.158 0.468 -9.994 1.00 0.00 H new ATOM 0 HA CYS A 56 3.168 0.289 -7.858 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.033 -0.946 -7.201 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.271 -1.971 -8.603 1.00 0.00 H new ATOM 0 HG CYS A 56 2.154 -3.383 -6.323 1.00 0.00 H new ATOM 865 N GLY A 57 4.693 -0.905 -9.401 1.00 0.00 N ATOM 866 CA GLY A 57 5.608 -1.530 -10.336 1.00 0.00 C ATOM 867 C GLY A 57 5.859 -2.975 -9.961 1.00 0.00 C ATOM 868 O GLY A 57 6.991 -3.460 -10.022 1.00 0.00 O ATOM 0 H GLY A 57 5.124 -0.581 -8.535 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.196 -1.478 -11.344 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.551 -0.984 -10.348 1.00 0.00 H new ATOM 872 N TYR A 58 4.791 -3.650 -9.563 1.00 0.00 N ATOM 873 CA TYR A 58 4.859 -5.032 -9.117 1.00 0.00 C ATOM 874 C TYR A 58 3.496 -5.673 -9.319 1.00 0.00 C ATOM 875 O TYR A 58 3.376 -6.764 -9.876 1.00 0.00 O ATOM 876 CB TYR A 58 5.250 -5.086 -7.635 1.00 0.00 C ATOM 877 CG TYR A 58 5.833 -6.410 -7.184 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.016 -7.470 -6.806 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.213 -6.590 -7.118 1.00 0.00 C ATOM 880 CE1 TYR A 58 5.556 -8.669 -6.379 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.757 -7.786 -6.690 1.00 0.00 C ATOM 882 CZ TYR A 58 6.925 -8.820 -6.322 1.00 0.00 C ATOM 883 OH TYR A 58 7.463 -10.013 -5.894 1.00 0.00 O ATOM 0 H TYR A 58 3.852 -3.253 -9.540 1.00 0.00 H new ATOM 0 HA TYR A 58 5.611 -5.571 -9.692 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.976 -4.298 -7.435 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.369 -4.868 -7.032 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.943 -7.355 -6.847 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.868 -5.781 -7.406 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.908 -9.484 -6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.829 -7.909 -6.644 1.00 0.00 H new ATOM 0 HH TYR A 58 8.441 -9.956 -5.913 1.00 0.00 H new ATOM 893 N CYS A 59 2.470 -4.971 -8.856 1.00 0.00 N ATOM 894 CA CYS A 59 1.091 -5.379 -9.057 1.00 0.00 C ATOM 895 C CYS A 59 0.444 -4.471 -10.099 1.00 0.00 C ATOM 896 O CYS A 59 0.944 -3.380 -10.372 1.00 0.00 O ATOM 897 CB CYS A 59 0.320 -5.312 -7.733 1.00 0.00 C ATOM 898 SG CYS A 59 -1.403 -5.855 -7.825 1.00 0.00 S ATOM 0 H CYS A 59 2.573 -4.103 -8.331 1.00 0.00 H new ATOM 0 HA CYS A 59 1.065 -6.409 -9.414 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.839 -5.924 -6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.343 -4.285 -7.368 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.890 -5.960 -6.624 1.00 0.00 H new ATOM 904 N ASP A 60 -0.667 -4.916 -10.661 1.00 0.00 N ATOM 905 CA ASP A 60 -1.343 -4.192 -11.726 1.00 0.00 C ATOM 906 C ASP A 60 -2.461 -3.305 -11.178 1.00 0.00 C ATOM 907 O ASP A 60 -3.282 -2.782 -11.934 1.00 0.00 O ATOM 908 CB ASP A 60 -1.895 -5.174 -12.773 1.00 0.00 C ATOM 909 CG ASP A 60 -2.880 -6.174 -12.198 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.484 -6.974 -11.328 1.00 0.00 O ATOM 911 OD2 ASP A 60 -4.053 -6.180 -12.626 1.00 0.00 O ATOM 0 H ASP A 60 -1.125 -5.787 -10.393 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.611 -3.542 -12.205 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.383 -4.610 -13.568 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.064 -5.713 -13.228 1.00 0.00 H new ATOM 916 N ARG A 61 -2.477 -3.123 -9.863 1.00 0.00 N ATOM 917 CA ARG A 61 -3.482 -2.292 -9.207 1.00 0.00 C ATOM 918 C ARG A 61 -3.025 -0.836 -9.104 1.00 0.00 C ATOM 919 O ARG A 61 -1.922 -0.550 -8.635 1.00 0.00 O ATOM 920 CB ARG A 61 -3.790 -2.847 -7.812 1.00 0.00 C ATOM 921 CG ARG A 61 -4.856 -3.935 -7.812 1.00 0.00 C ATOM 922 CD ARG A 61 -4.904 -4.688 -6.486 1.00 0.00 C ATOM 923 NE ARG A 61 -4.886 -3.792 -5.325 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.784 -3.814 -4.341 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.837 -4.621 -4.403 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.631 -3.014 -3.292 1.00 0.00 N ATOM 0 H ARG A 61 -1.801 -3.543 -9.225 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.387 -2.316 -9.815 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.874 -3.248 -7.379 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.116 -2.030 -7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.830 -3.488 -8.011 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.657 -4.638 -8.621 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.805 -5.300 -6.453 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.054 -5.368 -6.428 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.134 -3.105 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.964 -5.232 -5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.518 -4.630 -3.644 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -4.829 -2.386 -3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.316 -3.027 -2.536 1.00 0.00 H new ATOM 940 N ARG A 62 -3.880 0.075 -9.556 1.00 0.00 N ATOM 941 CA ARG A 62 -3.617 1.508 -9.461 1.00 0.00 C ATOM 942 C ARG A 62 -4.205 2.062 -8.162 1.00 0.00 C ATOM 943 O ARG A 62 -5.228 1.572 -7.683 1.00 0.00 O ATOM 944 CB ARG A 62 -4.217 2.234 -10.676 1.00 0.00 C ATOM 945 CG ARG A 62 -4.128 3.753 -10.604 1.00 0.00 C ATOM 946 CD ARG A 62 -4.616 4.412 -11.888 1.00 0.00 C ATOM 947 NE ARG A 62 -3.757 4.110 -13.034 1.00 0.00 N ATOM 948 CZ ARG A 62 -4.108 4.289 -14.308 1.00 0.00 C ATOM 949 NH1 ARG A 62 -5.312 4.764 -14.622 1.00 0.00 N ATOM 950 NH2 ARG A 62 -3.243 3.989 -15.267 1.00 0.00 N ATOM 0 H ARG A 62 -4.770 -0.156 -9.996 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.540 1.674 -9.454 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.706 1.894 -11.577 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.264 1.947 -10.776 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.722 4.112 -9.763 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.096 4.048 -10.414 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.631 4.078 -12.101 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.659 5.492 -11.745 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.827 3.737 -12.845 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.977 4.995 -13.884 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -5.569 4.897 -15.600 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.321 3.626 -15.027 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.500 4.122 -16.245 1.00 0.00 H new ATOM 964 N TYR A 63 -3.552 3.070 -7.584 1.00 0.00 N ATOM 965 CA TYR A 63 -4.016 3.657 -6.334 1.00 0.00 C ATOM 966 C TYR A 63 -4.129 5.167 -6.465 1.00 0.00 C ATOM 967 O TYR A 63 -3.236 5.817 -7.017 1.00 0.00 O ATOM 968 CB TYR A 63 -3.072 3.295 -5.190 1.00 0.00 C ATOM 969 CG TYR A 63 -3.006 1.811 -4.912 1.00 0.00 C ATOM 970 CD1 TYR A 63 -3.975 1.190 -4.138 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.981 1.032 -5.436 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.925 -0.167 -3.894 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.923 -0.327 -5.193 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.897 -0.920 -4.423 1.00 0.00 C ATOM 975 OH TYR A 63 -2.854 -2.275 -4.185 1.00 0.00 O ATOM 0 H TYR A 63 -2.704 3.493 -7.962 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.003 3.252 -6.111 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.072 3.658 -5.426 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.394 3.812 -4.286 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.780 1.777 -3.721 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.218 1.496 -6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.687 -0.638 -3.291 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.119 -0.919 -5.604 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.990 -2.510 -3.787 1.00 0.00 H new ATOM 985 N ILE A 64 -5.231 5.713 -5.969 1.00 0.00 N ATOM 986 CA ILE A 64 -5.503 7.141 -6.070 1.00 0.00 C ATOM 987 C ILE A 64 -5.845 7.716 -4.700 1.00 0.00 C ATOM 988 O ILE A 64 -6.604 7.119 -3.940 1.00 0.00 O ATOM 989 CB ILE A 64 -6.674 7.417 -7.046 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.333 6.908 -8.451 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.010 8.906 -7.090 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.469 7.049 -9.443 1.00 0.00 C ATOM 0 H ILE A 64 -5.958 5.183 -5.488 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.603 7.623 -6.453 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.550 6.880 -6.682 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -5.466 7.453 -8.825 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -6.046 5.858 -8.388 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.835 9.072 -7.782 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.298 9.244 -6.094 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.137 9.466 -7.425 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.153 6.668 -10.414 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -8.331 6.480 -9.093 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.742 8.100 -9.537 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.267 8.864 -4.382 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.545 9.539 -3.124 1.00 0.00 C ATOM 1006 C HIS A 65 -6.872 10.291 -3.223 1.00 0.00 C ATOM 1007 O HIS A 65 -7.246 10.761 -4.297 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.405 10.506 -2.776 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.499 11.089 -1.395 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.130 12.288 -1.167 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.027 10.609 -0.217 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.026 12.511 0.135 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.364 11.521 0.749 1.00 0.00 N ATOM 0 H HIS A 65 -4.599 9.350 -4.981 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.619 8.796 -2.330 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.455 9.981 -2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.397 11.318 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.488 9.685 -0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.424 13.380 0.637 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.152 11.458 1.745 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.568 10.401 -2.099 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.877 11.041 -2.040 1.00 0.00 C ATOM 1023 C GLU A 66 -8.856 12.462 -2.611 1.00 0.00 C ATOM 1024 O GLU A 66 -9.849 12.918 -3.184 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.371 11.059 -0.591 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.504 11.883 0.350 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.974 11.813 1.789 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.197 11.899 2.024 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.119 11.685 2.691 1.00 0.00 O ATOM 0 H GLU A 66 -7.240 10.048 -1.200 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.560 10.460 -2.659 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.387 11.452 -0.570 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.418 10.035 -0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.474 11.531 0.291 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.505 12.922 0.022 1.00 0.00 H new ATOM 1036 N SER A 67 -7.722 13.147 -2.480 1.00 0.00 N ATOM 1037 CA SER A 67 -7.611 14.524 -2.943 1.00 0.00 C ATOM 1038 C SER A 67 -7.527 14.579 -4.467 1.00 0.00 C ATOM 1039 O SER A 67 -7.997 15.533 -5.085 1.00 0.00 O ATOM 1040 CB SER A 67 -6.395 15.216 -2.315 1.00 0.00 C ATOM 1041 OG SER A 67 -6.438 16.616 -2.548 1.00 0.00 O ATOM 0 H SER A 67 -6.872 12.771 -2.059 1.00 0.00 H new ATOM 0 HA SER A 67 -8.509 15.056 -2.628 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.373 15.021 -1.243 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.478 14.801 -2.733 1.00 0.00 H new ATOM 0 HG SER A 67 -5.655 17.040 -2.139 1.00 0.00 H new ATOM 1047 N PHE A 68 -6.945 13.547 -5.067 1.00 0.00 N ATOM 1048 CA PHE A 68 -6.842 13.473 -6.518 1.00 0.00 C ATOM 1049 C PHE A 68 -8.168 13.008 -7.097 1.00 0.00 C ATOM 1050 O PHE A 68 -8.472 13.230 -8.271 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.706 12.522 -6.922 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.429 12.481 -8.402 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.743 13.511 -9.021 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.854 11.408 -9.170 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.486 13.476 -10.378 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.600 11.365 -10.527 1.00 0.00 C ATOM 1057 CZ PHE A 68 -4.915 12.401 -11.133 1.00 0.00 C ATOM 0 H PHE A 68 -6.539 12.753 -4.572 1.00 0.00 H new ATOM 0 HA PHE A 68 -6.612 14.461 -6.916 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -4.796 12.821 -6.402 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.952 11.516 -6.582 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.404 14.353 -8.436 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.390 10.596 -8.702 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.951 14.288 -10.848 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.936 10.523 -11.114 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.715 12.371 -12.194 1.00 0.00 H new ATOM 1067 N ALA A 69 -8.966 12.376 -6.251 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.273 11.890 -6.651 1.00 0.00 C ATOM 1069 C ALA A 69 -11.278 13.036 -6.719 1.00 0.00 C ATOM 1070 O ALA A 69 -11.855 13.298 -7.774 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.756 10.814 -5.692 1.00 0.00 C ATOM 0 H ALA A 69 -8.727 12.188 -5.277 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.186 11.453 -7.646 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.738 10.460 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.052 9.982 -5.695 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.825 11.228 -4.686 1.00 0.00 H new