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 180:sc= 1.18 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.229 K(o=3.3,f=-1.8!) USER MOD Set 1.3: A 56 CYS SG : rot 90:sc= 0.994 USER MOD Set 1.4: A 63 TYR OH : rot 72:sc= 1.38 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0328 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 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 172:sc= -0.881 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc=-0.00207 USER MOD Single : A 65 HIS : no HD1:sc= 0.413 K(o=0.41,f=-3.5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.917 2.510 -6.221 1.00 0.00 N ATOM 352 CA VAL A 22 -8.623 2.411 -4.802 1.00 0.00 C ATOM 353 C VAL A 22 -8.318 3.795 -4.249 1.00 0.00 C ATOM 354 O VAL A 22 -7.224 4.331 -4.447 1.00 0.00 O ATOM 355 CB VAL A 22 -7.437 1.462 -4.514 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.258 1.280 -3.011 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.636 0.116 -5.202 1.00 0.00 C ATOM 0 HA VAL A 22 -9.502 1.993 -4.311 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.531 1.913 -4.919 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.419 0.609 -2.823 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.060 2.247 -2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.166 0.853 -2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.788 -0.533 -4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.552 -0.348 -4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.711 0.265 -6.279 1.00 0.00 H new ATOM 367 N VAL A 23 -9.304 4.383 -3.596 1.00 0.00 N ATOM 368 CA VAL A 23 -9.171 5.723 -3.056 1.00 0.00 C ATOM 369 C VAL A 23 -8.710 5.663 -1.605 1.00 0.00 C ATOM 370 O VAL A 23 -9.306 4.964 -0.781 1.00 0.00 O ATOM 371 CB VAL A 23 -10.507 6.490 -3.144 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.355 7.917 -2.650 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.046 6.472 -4.567 1.00 0.00 C ATOM 0 H VAL A 23 -10.212 3.950 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.427 6.253 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.224 5.985 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.313 8.432 -2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.027 7.909 -1.611 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.616 8.436 -3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.988 7.018 -4.606 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.325 6.943 -5.235 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.211 5.441 -4.881 1.00 0.00 H new ATOM 383 N VAL A 24 -7.643 6.387 -1.300 1.00 0.00 N ATOM 384 CA VAL A 24 -7.081 6.393 0.042 1.00 0.00 C ATOM 385 C VAL A 24 -6.703 7.805 0.475 1.00 0.00 C ATOM 386 O VAL A 24 -6.441 8.675 -0.356 1.00 0.00 O ATOM 387 CB VAL A 24 -5.833 5.489 0.143 1.00 0.00 C ATOM 388 CG1 VAL A 24 -6.213 4.022 0.007 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.796 5.871 -0.905 1.00 0.00 C ATOM 0 H VAL A 24 -7.148 6.980 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.855 6.004 0.704 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.392 5.639 1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.317 3.406 0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.907 3.751 0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.687 3.857 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.927 5.219 -0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.227 5.761 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.490 6.906 -0.754 1.00 0.00 H new ATOM 399 N SER A 25 -6.705 8.029 1.781 1.00 0.00 N ATOM 400 CA SER A 25 -6.244 9.280 2.351 1.00 0.00 C ATOM 401 C SER A 25 -4.848 9.095 2.937 1.00 0.00 C ATOM 402 O SER A 25 -4.306 9.980 3.602 1.00 0.00 O ATOM 403 CB SER A 25 -7.221 9.731 3.435 1.00 0.00 C ATOM 404 OG SER A 25 -8.554 9.758 2.943 1.00 0.00 O ATOM 0 H SER A 25 -7.026 7.349 2.471 1.00 0.00 H new ATOM 0 HA SER A 25 -6.197 10.043 1.574 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.159 9.056 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.941 10.722 3.791 1.00 0.00 H new ATOM 0 HG SER A 25 -9.160 10.048 3.656 1.00 0.00 H new ATOM 410 N THR A 26 -4.275 7.929 2.677 1.00 0.00 N ATOM 411 CA THR A 26 -2.969 7.574 3.204 1.00 0.00 C ATOM 412 C THR A 26 -1.910 7.640 2.104 1.00 0.00 C ATOM 413 O THR A 26 -2.133 7.157 0.995 1.00 0.00 O ATOM 414 CB THR A 26 -2.999 6.156 3.807 1.00 0.00 C ATOM 415 OG1 THR A 26 -4.085 6.052 4.738 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.692 5.833 4.515 1.00 0.00 C ATOM 0 H THR A 26 -4.701 7.206 2.097 1.00 0.00 H new ATOM 0 HA THR A 26 -2.714 8.289 3.986 1.00 0.00 H new ATOM 0 HB THR A 26 -3.135 5.442 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.104 5.149 5.119 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.742 4.827 4.930 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.869 5.891 3.803 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.527 6.550 5.320 1.00 0.00 H new ATOM 424 N TRP A 27 -0.765 8.236 2.409 1.00 0.00 N ATOM 425 CA TRP A 27 0.296 8.376 1.427 1.00 0.00 C ATOM 426 C TRP A 27 1.221 7.158 1.446 1.00 0.00 C ATOM 427 O TRP A 27 1.423 6.512 0.418 1.00 0.00 O ATOM 428 CB TRP A 27 1.076 9.659 1.691 1.00 0.00 C ATOM 429 CG TRP A 27 0.228 10.891 1.594 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.340 11.576 2.629 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.151 11.582 0.397 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.050 12.649 2.147 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.948 12.675 0.782 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.109 11.384 -0.964 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.489 13.564 -0.142 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.429 12.268 -1.881 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.219 13.347 -1.466 1.00 0.00 C ATOM 0 H TRP A 27 -0.550 8.628 3.326 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.149 8.435 0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.522 9.609 2.684 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.896 9.732 0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.245 11.313 3.672 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.569 13.318 2.715 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.719 10.555 -1.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.100 14.396 0.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.237 12.124 -2.934 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.624 14.022 -2.206 1.00 0.00 H new ATOM 448 N LYS A 28 1.791 6.846 2.608 1.00 0.00 N ATOM 449 CA LYS A 28 2.596 5.636 2.751 1.00 0.00 C ATOM 450 C LYS A 28 1.686 4.437 2.983 1.00 0.00 C ATOM 451 O LYS A 28 1.039 4.330 4.024 1.00 0.00 O ATOM 452 CB LYS A 28 3.602 5.759 3.897 1.00 0.00 C ATOM 453 CG LYS A 28 4.720 6.749 3.622 1.00 0.00 C ATOM 454 CD LYS A 28 5.812 6.647 4.671 1.00 0.00 C ATOM 455 CE LYS A 28 6.957 7.604 4.386 1.00 0.00 C ATOM 456 NZ LYS A 28 8.093 7.400 5.319 1.00 0.00 N ATOM 0 H LYS A 28 1.712 7.408 3.456 1.00 0.00 H new ATOM 0 HA LYS A 28 3.160 5.496 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.074 6.062 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.036 4.779 4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.142 6.561 2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.318 7.762 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.393 6.863 5.654 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.191 5.626 4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.300 7.465 3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.601 8.631 4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.854 8.072 5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.773 7.557 6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.450 6.428 5.224 1.00 0.00 H new ATOM 470 N VAL A 29 1.639 3.539 2.009 1.00 0.00 N ATOM 471 CA VAL A 29 0.708 2.436 2.037 1.00 0.00 C ATOM 472 C VAL A 29 1.433 1.099 1.967 1.00 0.00 C ATOM 473 O VAL A 29 2.395 0.935 1.215 1.00 0.00 O ATOM 474 CB VAL A 29 -0.306 2.531 0.876 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.273 3.684 1.098 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.410 2.685 -0.462 1.00 0.00 C ATOM 0 H VAL A 29 2.242 3.560 1.187 1.00 0.00 H new ATOM 0 HA VAL A 29 0.170 2.497 2.983 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.877 1.603 0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.978 3.732 0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.818 3.528 2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.717 4.619 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.326 2.750 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.013 3.593 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.055 1.823 -0.631 1.00 0.00 H new ATOM 486 N ALA A 30 0.975 0.151 2.770 1.00 0.00 N ATOM 487 CA ALA A 30 1.510 -1.197 2.737 1.00 0.00 C ATOM 488 C ALA A 30 0.707 -2.050 1.764 1.00 0.00 C ATOM 489 O ALA A 30 -0.398 -2.496 2.083 1.00 0.00 O ATOM 490 CB ALA A 30 1.493 -1.807 4.129 1.00 0.00 C ATOM 0 H ALA A 30 0.232 0.293 3.454 1.00 0.00 H new ATOM 0 HA ALA A 30 2.544 -1.160 2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.897 -2.818 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.101 -1.200 4.800 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.468 -1.841 4.499 1.00 0.00 H new ATOM 496 N CYS A 31 1.247 -2.251 0.573 1.00 0.00 N ATOM 497 CA CYS A 31 0.557 -3.015 -0.451 1.00 0.00 C ATOM 498 C CYS A 31 0.823 -4.499 -0.251 1.00 0.00 C ATOM 499 O CYS A 31 1.923 -4.896 0.130 1.00 0.00 O ATOM 500 CB CYS A 31 0.998 -2.567 -1.846 1.00 0.00 C ATOM 501 SG CYS A 31 0.120 -3.374 -3.209 1.00 0.00 S ATOM 0 H CYS A 31 2.161 -1.895 0.292 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.515 -2.836 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.858 -1.489 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.065 -2.759 -1.954 1.00 0.00 H new ATOM 0 HG CYS A 31 0.568 -2.922 -4.342 1.00 0.00 H new ATOM 507 N ASP A 32 -0.191 -5.301 -0.507 1.00 0.00 N ATOM 508 CA ASP A 32 -0.133 -6.733 -0.239 1.00 0.00 C ATOM 509 C ASP A 32 -0.786 -7.487 -1.393 1.00 0.00 C ATOM 510 O ASP A 32 -1.248 -8.617 -1.248 1.00 0.00 O ATOM 511 CB ASP A 32 -0.850 -7.014 1.087 1.00 0.00 C ATOM 512 CG ASP A 32 -0.582 -8.398 1.657 1.00 0.00 C ATOM 513 OD1 ASP A 32 0.586 -8.704 1.969 1.00 0.00 O ATOM 514 OD2 ASP A 32 -1.554 -9.167 1.837 1.00 0.00 O ATOM 0 H ASP A 32 -1.076 -4.986 -0.904 1.00 0.00 H new ATOM 0 HA ASP A 32 0.900 -7.069 -0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.544 -6.266 1.819 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.923 -6.895 0.939 1.00 0.00 H new ATOM 519 N GLY A 33 -0.802 -6.839 -2.554 1.00 0.00 N ATOM 520 CA GLY A 33 -1.448 -7.408 -3.716 1.00 0.00 C ATOM 521 C GLY A 33 -2.934 -7.114 -3.733 1.00 0.00 C ATOM 522 O GLY A 33 -3.357 -5.989 -3.460 1.00 0.00 O ATOM 0 H GLY A 33 -0.376 -5.925 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.988 -7.009 -4.620 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.291 -8.486 -3.728 1.00 0.00 H new ATOM 591 N HIS A 40 1.572 -10.466 -4.126 1.00 0.00 N ATOM 592 CA HIS A 40 2.918 -10.310 -3.595 1.00 0.00 C ATOM 593 C HIS A 40 2.861 -10.027 -2.099 1.00 0.00 C ATOM 594 O HIS A 40 1.816 -9.628 -1.587 1.00 0.00 O ATOM 595 CB HIS A 40 3.674 -9.186 -4.326 1.00 0.00 C ATOM 596 CG HIS A 40 3.034 -7.830 -4.246 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.147 -6.985 -3.163 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.294 -7.162 -5.163 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.495 -5.855 -3.453 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.958 -5.909 -4.656 1.00 0.00 N ATOM 0 HA HIS A 40 3.460 -11.241 -3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.681 -9.120 -3.915 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.776 -9.461 -5.376 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.641 -7.187 -2.294 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.010 -7.541 -6.134 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.418 -5.007 -2.788 1.00 0.00 H new ATOM 608 N PRO A 41 3.973 -10.251 -1.376 1.00 0.00 N ATOM 609 CA PRO A 41 4.063 -9.952 0.058 1.00 0.00 C ATOM 610 C PRO A 41 3.927 -8.457 0.346 1.00 0.00 C ATOM 611 O PRO A 41 3.944 -7.632 -0.573 1.00 0.00 O ATOM 612 CB PRO A 41 5.462 -10.443 0.453 1.00 0.00 C ATOM 613 CG PRO A 41 5.881 -11.354 -0.647 1.00 0.00 C ATOM 614 CD PRO A 41 5.226 -10.826 -1.889 1.00 0.00 C ATOM 0 HA PRO A 41 3.260 -10.431 0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.156 -9.609 0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.441 -10.965 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.966 -11.366 -0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.569 -12.379 -0.446 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.843 -10.076 -2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.041 -11.617 -2.616 1.00 0.00 H new ATOM 622 N ARG A 42 3.821 -8.119 1.623 1.00 0.00 N ATOM 623 CA ARG A 42 3.606 -6.741 2.044 1.00 0.00 C ATOM 624 C ARG A 42 4.818 -5.877 1.715 1.00 0.00 C ATOM 625 O ARG A 42 5.925 -6.139 2.189 1.00 0.00 O ATOM 626 CB ARG A 42 3.328 -6.685 3.544 1.00 0.00 C ATOM 627 CG ARG A 42 2.873 -5.320 4.035 1.00 0.00 C ATOM 628 CD ARG A 42 2.709 -5.297 5.545 1.00 0.00 C ATOM 629 NE ARG A 42 1.912 -6.424 6.024 1.00 0.00 N ATOM 630 CZ ARG A 42 0.861 -6.311 6.837 1.00 0.00 C ATOM 631 NH1 ARG A 42 0.442 -5.119 7.244 1.00 0.00 N ATOM 632 NH2 ARG A 42 0.233 -7.398 7.259 1.00 0.00 N ATOM 0 H ARG A 42 3.881 -8.786 2.392 1.00 0.00 H new ATOM 0 HA ARG A 42 2.744 -6.353 1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.564 -7.422 3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.232 -6.971 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.599 -4.564 3.735 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.927 -5.059 3.561 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.691 -5.320 6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.234 -4.363 5.844 1.00 0.00 H new ATOM 0 HE ARG A 42 2.177 -7.360 5.716 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.925 -4.276 6.935 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.363 -5.046 7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.553 -8.320 6.962 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.571 -7.313 7.881 1.00 0.00 H new ATOM 646 N VAL A 43 4.607 -4.863 0.890 1.00 0.00 N ATOM 647 CA VAL A 43 5.658 -3.910 0.556 1.00 0.00 C ATOM 648 C VAL A 43 5.230 -2.515 0.989 1.00 0.00 C ATOM 649 O VAL A 43 4.035 -2.216 1.048 1.00 0.00 O ATOM 650 CB VAL A 43 5.971 -3.877 -0.957 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.299 -3.186 -1.233 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.959 -5.275 -1.554 1.00 0.00 C ATOM 0 H VAL A 43 3.713 -4.677 0.436 1.00 0.00 H new ATOM 0 HA VAL A 43 6.559 -4.230 1.080 1.00 0.00 H new ATOM 0 HB VAL A 43 5.183 -3.298 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.490 -3.180 -2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.259 -2.161 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.101 -3.722 -0.725 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.183 -5.218 -2.619 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.711 -5.889 -1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.975 -5.722 -1.413 1.00 0.00 H new ATOM 662 N TRP A 44 6.201 -1.676 1.286 1.00 0.00 N ATOM 663 CA TRP A 44 5.946 -0.318 1.719 1.00 0.00 C ATOM 664 C TRP A 44 6.078 0.647 0.549 1.00 0.00 C ATOM 665 O TRP A 44 7.170 0.848 0.014 1.00 0.00 O ATOM 666 CB TRP A 44 6.925 0.070 2.824 1.00 0.00 C ATOM 667 CG TRP A 44 6.693 -0.655 4.116 1.00 0.00 C ATOM 668 CD1 TRP A 44 7.410 -1.707 4.615 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.665 -0.383 5.072 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.892 -2.100 5.824 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.821 -1.302 6.126 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.629 0.552 5.144 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.981 -1.316 7.233 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.796 0.537 6.246 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.977 -0.390 7.276 1.00 0.00 C ATOM 0 H TRP A 44 7.191 -1.917 1.234 1.00 0.00 H new ATOM 0 HA TRP A 44 4.928 -0.262 2.106 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.941 -0.129 2.483 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.852 1.143 3.001 1.00 0.00 H new ATOM 0 HD1 TRP A 44 8.260 -2.162 4.129 1.00 0.00 H new ATOM 0 HE1 TRP A 44 7.247 -2.862 6.402 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.482 1.273 4.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.117 -2.032 8.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.991 1.254 6.313 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.309 -0.374 8.124 1.00 0.00 H new ATOM 686 N LEU A 45 4.963 1.233 0.146 1.00 0.00 N ATOM 687 CA LEU A 45 4.955 2.183 -0.940 1.00 0.00 C ATOM 688 C LEU A 45 4.580 3.555 -0.412 1.00 0.00 C ATOM 689 O LEU A 45 4.042 3.677 0.686 1.00 0.00 O ATOM 690 CB LEU A 45 3.957 1.755 -2.011 1.00 0.00 C ATOM 691 CG LEU A 45 4.238 0.404 -2.673 1.00 0.00 C ATOM 692 CD1 LEU A 45 3.099 0.023 -3.607 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.556 0.444 -3.434 1.00 0.00 C ATOM 0 H LEU A 45 4.048 1.062 0.562 1.00 0.00 H new ATOM 0 HA LEU A 45 5.950 2.222 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.963 1.721 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.932 2.521 -2.786 1.00 0.00 H new ATOM 0 HG LEU A 45 4.314 -0.352 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.315 -0.940 -4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.171 -0.047 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.994 0.782 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.738 -0.526 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.507 1.212 -4.206 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.368 0.674 -2.744 1.00 0.00 H new ATOM 705 N SER A 46 4.854 4.575 -1.190 1.00 0.00 N ATOM 706 CA SER A 46 4.517 5.930 -0.806 1.00 0.00 C ATOM 707 C SER A 46 4.004 6.701 -2.009 1.00 0.00 C ATOM 708 O SER A 46 4.710 6.867 -3.003 1.00 0.00 O ATOM 709 CB SER A 46 5.736 6.630 -0.196 1.00 0.00 C ATOM 710 OG SER A 46 5.414 7.937 0.257 1.00 0.00 O ATOM 0 H SER A 46 5.312 4.494 -2.098 1.00 0.00 H new ATOM 0 HA SER A 46 3.729 5.897 -0.053 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.117 6.039 0.637 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.533 6.687 -0.938 1.00 0.00 H new ATOM 0 HG SER A 46 6.212 8.356 0.642 1.00 0.00 H new ATOM 716 N ILE A 47 2.755 7.134 -1.923 1.00 0.00 N ATOM 717 CA ILE A 47 2.151 7.945 -2.965 1.00 0.00 C ATOM 718 C ILE A 47 2.805 9.322 -2.990 1.00 0.00 C ATOM 719 O ILE A 47 2.839 10.010 -1.967 1.00 0.00 O ATOM 720 CB ILE A 47 0.631 8.107 -2.743 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.034 6.733 -2.624 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.010 8.912 -3.879 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.519 6.803 -2.346 1.00 0.00 C ATOM 0 H ILE A 47 2.138 6.934 -1.136 1.00 0.00 H new ATOM 0 HA ILE A 47 2.308 7.438 -3.917 1.00 0.00 H new ATOM 0 HB ILE A 47 0.468 8.651 -1.813 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.129 6.178 -3.548 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.451 6.171 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.061 9.017 -3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.470 9.900 -3.919 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.177 8.396 -4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.924 5.793 -2.274 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.689 7.330 -1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.016 7.336 -3.156 1.00 0.00 H new ATOM 735 N PRO A 48 3.366 9.722 -4.145 1.00 0.00 N ATOM 736 CA PRO A 48 3.993 11.034 -4.307 1.00 0.00 C ATOM 737 C PRO A 48 3.077 12.158 -3.832 1.00 0.00 C ATOM 738 O PRO A 48 1.906 12.235 -4.216 1.00 0.00 O ATOM 739 CB PRO A 48 4.269 11.139 -5.814 1.00 0.00 C ATOM 740 CG PRO A 48 3.579 9.967 -6.441 1.00 0.00 C ATOM 741 CD PRO A 48 3.441 8.925 -5.373 1.00 0.00 C ATOM 0 HA PRO A 48 4.900 11.132 -3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.888 12.078 -6.216 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.340 11.116 -6.017 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.602 10.255 -6.829 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.155 9.584 -7.283 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.548 8.317 -5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.292 8.244 -5.361 1.00 0.00 H new ATOM 749 N HIS A 49 3.638 13.045 -3.021 1.00 0.00 N ATOM 750 CA HIS A 49 2.861 14.010 -2.248 1.00 0.00 C ATOM 751 C HIS A 49 2.418 15.199 -3.099 1.00 0.00 C ATOM 752 O HIS A 49 1.841 16.158 -2.585 1.00 0.00 O ATOM 753 CB HIS A 49 3.705 14.505 -1.070 1.00 0.00 C ATOM 754 CG HIS A 49 2.926 14.689 0.191 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.541 15.921 0.674 1.00 0.00 N ATOM 756 CD2 HIS A 49 2.472 13.779 1.078 1.00 0.00 C ATOM 757 CE1 HIS A 49 1.878 15.758 1.804 1.00 0.00 C ATOM 758 NE2 HIS A 49 1.821 14.466 2.072 1.00 0.00 N ATOM 0 H HIS A 49 4.645 13.117 -2.879 1.00 0.00 H new ATOM 0 HA HIS A 49 1.961 13.510 -1.888 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.511 13.794 -0.888 1.00 0.00 H new ATOM 0 HB3 HIS A 49 4.170 15.453 -1.341 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.598 12.708 1.017 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.454 16.547 2.407 1.00 0.00 H new ATOM 0 HE2 HIS A 49 1.368 14.047 2.884 1.00 0.00 H new ATOM 767 N GLU A 50 2.671 15.123 -4.394 1.00 0.00 N ATOM 768 CA GLU A 50 2.396 16.235 -5.295 1.00 0.00 C ATOM 769 C GLU A 50 1.478 15.822 -6.443 1.00 0.00 C ATOM 770 O GLU A 50 0.642 16.605 -6.892 1.00 0.00 O ATOM 771 CB GLU A 50 3.718 16.797 -5.819 1.00 0.00 C ATOM 772 CG GLU A 50 4.680 15.726 -6.301 1.00 0.00 C ATOM 773 CD GLU A 50 6.129 16.114 -6.099 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.617 16.013 -4.953 1.00 0.00 O ATOM 775 OE2 GLU A 50 6.788 16.515 -7.080 1.00 0.00 O ATOM 0 H GLU A 50 3.068 14.301 -4.849 1.00 0.00 H new ATOM 0 HA GLU A 50 1.869 17.011 -4.740 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.512 17.485 -6.639 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.197 17.376 -5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.479 14.796 -5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.503 15.533 -7.359 1.00 0.00 H new ATOM 782 N THR A 51 1.622 14.591 -6.909 1.00 0.00 N ATOM 783 CA THR A 51 0.774 14.085 -7.977 1.00 0.00 C ATOM 784 C THR A 51 -0.518 13.498 -7.415 1.00 0.00 C ATOM 785 O THR A 51 -1.602 13.735 -7.950 1.00 0.00 O ATOM 786 CB THR A 51 1.517 13.034 -8.813 1.00 0.00 C ATOM 787 OG1 THR A 51 2.472 12.362 -7.989 1.00 0.00 O ATOM 788 CG2 THR A 51 2.218 13.677 -9.999 1.00 0.00 C ATOM 0 H THR A 51 2.315 13.926 -6.566 1.00 0.00 H new ATOM 0 HA THR A 51 0.518 14.923 -8.625 1.00 0.00 H new ATOM 0 HB THR A 51 0.791 12.317 -9.197 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.855 11.607 -8.482 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.737 12.910 -10.575 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.482 14.171 -10.633 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.939 14.412 -9.641 1.00 0.00 H new ATOM 796 N GLY A 52 -0.397 12.736 -6.332 1.00 0.00 N ATOM 797 CA GLY A 52 -1.571 12.258 -5.626 1.00 0.00 C ATOM 798 C GLY A 52 -2.093 10.928 -6.137 1.00 0.00 C ATOM 799 O GLY A 52 -3.224 10.546 -5.835 1.00 0.00 O ATOM 0 H GLY A 52 0.493 12.441 -5.931 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.332 12.161 -4.567 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.362 13.004 -5.708 1.00 0.00 H new ATOM 803 N PHE A 53 -1.284 10.224 -6.911 1.00 0.00 N ATOM 804 CA PHE A 53 -1.653 8.900 -7.391 1.00 0.00 C ATOM 805 C PHE A 53 -0.407 8.049 -7.564 1.00 0.00 C ATOM 806 O PHE A 53 0.691 8.579 -7.749 1.00 0.00 O ATOM 807 CB PHE A 53 -2.439 8.986 -8.709 1.00 0.00 C ATOM 808 CG PHE A 53 -1.675 9.596 -9.854 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.665 10.968 -10.045 1.00 0.00 C ATOM 810 CD2 PHE A 53 -0.976 8.794 -10.743 1.00 0.00 C ATOM 811 CE1 PHE A 53 -0.967 11.529 -11.099 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.279 9.349 -11.798 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.275 10.719 -11.977 1.00 0.00 C ATOM 0 H PHE A 53 -0.367 10.546 -7.221 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.302 8.433 -6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.756 7.983 -8.994 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.344 9.570 -8.540 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.208 11.606 -9.364 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.977 7.722 -10.609 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.963 12.600 -11.235 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.262 8.713 -12.482 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.268 11.155 -12.802 1.00 0.00 H new ATOM 823 N VAL A 54 -0.570 6.740 -7.486 1.00 0.00 N ATOM 824 CA VAL A 54 0.546 5.831 -7.652 1.00 0.00 C ATOM 825 C VAL A 54 0.108 4.567 -8.381 1.00 0.00 C ATOM 826 O VAL A 54 -0.954 4.002 -8.104 1.00 0.00 O ATOM 827 CB VAL A 54 1.189 5.463 -6.291 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.218 4.693 -5.406 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.472 4.670 -6.492 1.00 0.00 C ATOM 0 H VAL A 54 -1.465 6.284 -7.309 1.00 0.00 H new ATOM 0 HA VAL A 54 1.297 6.345 -8.253 1.00 0.00 H new ATOM 0 HB VAL A 54 1.436 6.396 -5.784 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.702 4.451 -4.460 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.665 5.304 -5.217 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.079 3.772 -5.907 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.904 4.424 -5.522 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.250 3.751 -7.034 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.182 5.266 -7.064 1.00 0.00 H new ATOM 839 N GLU A 55 0.915 4.147 -9.337 1.00 0.00 N ATOM 840 CA GLU A 55 0.684 2.905 -10.047 1.00 0.00 C ATOM 841 C GLU A 55 1.655 1.859 -9.529 1.00 0.00 C ATOM 842 O GLU A 55 2.871 2.020 -9.664 1.00 0.00 O ATOM 843 CB GLU A 55 0.867 3.118 -11.548 1.00 0.00 C ATOM 844 CG GLU A 55 0.023 4.256 -12.101 1.00 0.00 C ATOM 845 CD GLU A 55 0.249 4.499 -13.578 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.327 5.015 -13.946 1.00 0.00 O ATOM 847 OE2 GLU A 55 -0.659 4.197 -14.377 1.00 0.00 O ATOM 0 H GLU A 55 1.745 4.655 -9.642 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.337 2.563 -9.878 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.918 3.321 -11.754 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.612 2.197 -12.072 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.031 4.034 -11.932 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.249 5.169 -11.550 1.00 0.00 H new ATOM 854 N CYS A 56 1.123 0.810 -8.909 1.00 0.00 N ATOM 855 CA CYS A 56 1.950 -0.199 -8.257 1.00 0.00 C ATOM 856 C CYS A 56 2.908 -0.851 -9.244 1.00 0.00 C ATOM 857 O CYS A 56 2.507 -1.678 -10.062 1.00 0.00 O ATOM 858 CB CYS A 56 1.073 -1.268 -7.600 1.00 0.00 C ATOM 859 SG CYS A 56 1.993 -2.531 -6.689 1.00 0.00 S ATOM 0 H CYS A 56 0.120 0.637 -8.845 1.00 0.00 H new ATOM 0 HA CYS A 56 2.539 0.302 -7.489 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.376 -0.781 -6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.476 -1.755 -8.371 1.00 0.00 H new ATOM 0 HG CYS A 56 2.145 -2.151 -5.455 1.00 0.00 H new ATOM 865 N GLY A 57 4.179 -0.479 -9.148 1.00 0.00 N ATOM 866 CA GLY A 57 5.199 -1.067 -9.994 1.00 0.00 C ATOM 867 C GLY A 57 5.680 -2.390 -9.440 1.00 0.00 C ATOM 868 O GLY A 57 6.879 -2.663 -9.386 1.00 0.00 O ATOM 0 H GLY A 57 4.523 0.225 -8.494 1.00 0.00 H new ATOM 0 HA2 GLY A 57 4.801 -1.214 -10.998 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.041 -0.380 -10.083 1.00 0.00 H new ATOM 872 N TYR A 58 4.730 -3.201 -9.018 1.00 0.00 N ATOM 873 CA TYR A 58 5.019 -4.494 -8.426 1.00 0.00 C ATOM 874 C TYR A 58 3.874 -5.451 -8.735 1.00 0.00 C ATOM 875 O TYR A 58 4.095 -6.603 -9.107 1.00 0.00 O ATOM 876 CB TYR A 58 5.195 -4.352 -6.913 1.00 0.00 C ATOM 877 CG TYR A 58 6.119 -5.378 -6.294 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.707 -6.688 -6.086 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.409 -5.029 -5.912 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.554 -7.619 -5.517 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.259 -5.954 -5.341 1.00 0.00 C ATOM 882 CZ TYR A 58 7.826 -7.246 -5.145 1.00 0.00 C ATOM 883 OH TYR A 58 8.669 -8.165 -4.564 1.00 0.00 O ATOM 0 H TYR A 58 3.735 -2.983 -9.076 1.00 0.00 H new ATOM 0 HA TYR A 58 5.945 -4.888 -8.845 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.580 -3.356 -6.696 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.217 -4.427 -6.437 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.709 -6.983 -6.374 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.752 -4.016 -6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.220 -8.635 -5.365 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.258 -5.666 -5.050 1.00 0.00 H new ATOM 0 HH TYR A 58 9.529 -7.739 -4.364 1.00 0.00 H new ATOM 893 N CYS A 59 2.648 -4.963 -8.573 1.00 0.00 N ATOM 894 CA CYS A 59 1.470 -5.739 -8.919 1.00 0.00 C ATOM 895 C CYS A 59 0.902 -5.275 -10.255 1.00 0.00 C ATOM 896 O CYS A 59 1.212 -5.852 -11.300 1.00 0.00 O ATOM 897 CB CYS A 59 0.409 -5.632 -7.817 1.00 0.00 C ATOM 898 SG CYS A 59 -1.108 -6.557 -8.155 1.00 0.00 S ATOM 0 H CYS A 59 2.448 -4.033 -8.204 1.00 0.00 H new ATOM 0 HA CYS A 59 1.762 -6.785 -9.011 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.837 -5.988 -6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.156 -4.582 -7.673 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.938 -6.405 -7.166 1.00 0.00 H new ATOM 904 N ASP A 60 0.097 -4.211 -10.207 1.00 0.00 N ATOM 905 CA ASP A 60 -0.557 -3.650 -11.394 1.00 0.00 C ATOM 906 C ASP A 60 -1.603 -2.621 -10.982 1.00 0.00 C ATOM 907 O ASP A 60 -1.797 -1.610 -11.656 1.00 0.00 O ATOM 908 CB ASP A 60 -1.232 -4.749 -12.225 1.00 0.00 C ATOM 909 CG ASP A 60 -1.911 -4.226 -13.480 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.286 -3.445 -14.228 1.00 0.00 O ATOM 911 OD2 ASP A 60 -3.063 -4.635 -13.745 1.00 0.00 O ATOM 0 H ASP A 60 -0.121 -3.713 -9.344 1.00 0.00 H new ATOM 0 HA ASP A 60 0.211 -3.172 -12.001 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -0.485 -5.491 -12.507 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.971 -5.259 -11.607 1.00 0.00 H new ATOM 916 N ARG A 61 -2.263 -2.888 -9.860 1.00 0.00 N ATOM 917 CA ARG A 61 -3.355 -2.044 -9.384 1.00 0.00 C ATOM 918 C ARG A 61 -2.891 -0.611 -9.123 1.00 0.00 C ATOM 919 O ARG A 61 -1.762 -0.376 -8.686 1.00 0.00 O ATOM 920 CB ARG A 61 -3.949 -2.639 -8.107 1.00 0.00 C ATOM 921 CG ARG A 61 -5.467 -2.593 -8.062 1.00 0.00 C ATOM 922 CD ARG A 61 -6.014 -3.300 -6.833 1.00 0.00 C ATOM 923 NE ARG A 61 -7.463 -3.493 -6.925 1.00 0.00 N ATOM 924 CZ ARG A 61 -8.241 -3.880 -5.913 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.716 -4.123 -4.716 1.00 0.00 N ATOM 926 NH2 ARG A 61 -9.550 -4.029 -6.102 1.00 0.00 N ATOM 0 H ARG A 61 -2.060 -3.687 -9.260 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.116 -2.010 -10.164 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.623 -3.675 -8.013 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -3.552 -2.100 -7.247 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.800 -1.555 -8.063 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.872 -3.059 -8.960 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.524 -4.267 -6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.779 -2.717 -5.942 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.908 -3.319 -7.826 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.713 -4.014 -4.567 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.316 -4.419 -3.946 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.957 -3.847 -7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.146 -4.325 -5.329 1.00 0.00 H new ATOM 940 N ARG A 62 -3.773 0.337 -9.399 1.00 0.00 N ATOM 941 CA ARG A 62 -3.481 1.751 -9.204 1.00 0.00 C ATOM 942 C ARG A 62 -4.172 2.270 -7.941 1.00 0.00 C ATOM 943 O ARG A 62 -5.296 1.876 -7.631 1.00 0.00 O ATOM 944 CB ARG A 62 -3.936 2.561 -10.428 1.00 0.00 C ATOM 945 CG ARG A 62 -3.810 4.069 -10.254 1.00 0.00 C ATOM 946 CD ARG A 62 -4.403 4.830 -11.430 1.00 0.00 C ATOM 947 NE ARG A 62 -3.501 4.888 -12.581 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.603 5.798 -13.552 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.599 6.678 -13.542 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.713 5.828 -14.533 1.00 0.00 N ATOM 0 H ARG A 62 -4.708 0.151 -9.763 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.404 1.869 -9.085 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.347 2.255 -11.293 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.975 2.316 -10.647 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.313 4.371 -9.336 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.759 4.335 -10.143 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.337 4.355 -11.730 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.648 5.844 -11.114 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.754 4.196 -12.645 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.289 6.659 -12.791 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.674 7.372 -14.286 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.947 5.154 -14.548 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.794 6.525 -15.274 1.00 0.00 H new ATOM 964 N TYR A 63 -3.488 3.147 -7.218 1.00 0.00 N ATOM 965 CA TYR A 63 -4.040 3.754 -6.017 1.00 0.00 C ATOM 966 C TYR A 63 -4.054 5.269 -6.191 1.00 0.00 C ATOM 967 O TYR A 63 -3.148 5.826 -6.819 1.00 0.00 O ATOM 968 CB TYR A 63 -3.194 3.383 -4.790 1.00 0.00 C ATOM 969 CG TYR A 63 -3.037 1.895 -4.558 1.00 0.00 C ATOM 970 CD1 TYR A 63 -2.031 1.175 -5.189 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.887 1.214 -3.703 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.880 -0.179 -4.971 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.741 -0.139 -3.477 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.737 -0.833 -4.114 1.00 0.00 C ATOM 975 OH TYR A 63 -2.589 -2.183 -3.890 1.00 0.00 O ATOM 0 H TYR A 63 -2.543 3.455 -7.446 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.054 3.386 -5.862 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.204 3.826 -4.900 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.647 3.829 -3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.356 1.683 -5.861 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.679 1.752 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.093 -0.724 -5.471 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.411 -0.652 -2.803 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.788 -2.339 -3.347 1.00 0.00 H new ATOM 985 N ILE A 64 -5.069 5.934 -5.661 1.00 0.00 N ATOM 986 CA ILE A 64 -5.178 7.375 -5.811 1.00 0.00 C ATOM 987 C ILE A 64 -5.707 8.027 -4.532 1.00 0.00 C ATOM 988 O ILE A 64 -6.491 7.429 -3.794 1.00 0.00 O ATOM 989 CB ILE A 64 -6.087 7.724 -7.010 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.015 9.221 -7.331 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.525 7.296 -6.749 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.773 9.610 -8.583 1.00 0.00 C ATOM 0 H ILE A 64 -5.823 5.502 -5.127 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.180 7.770 -6.000 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.724 7.172 -7.877 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.412 9.785 -6.486 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -4.970 9.510 -7.445 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.143 7.554 -7.609 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.560 6.219 -6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.902 7.809 -5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.678 10.683 -8.747 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.362 9.074 -9.438 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.826 9.353 -8.466 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.257 9.247 -4.269 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.678 9.986 -3.086 1.00 0.00 C ATOM 1006 C HIS A 65 -7.075 10.569 -3.300 1.00 0.00 C ATOM 1007 O HIS A 65 -7.442 10.912 -4.424 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.671 11.099 -2.782 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.845 11.717 -1.429 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.570 12.869 -1.253 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.362 11.307 -0.230 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.512 13.134 0.043 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.792 12.216 0.702 1.00 0.00 N ATOM 0 H HIS A 65 -4.596 9.748 -4.863 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.715 9.307 -2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.662 10.695 -2.860 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.762 11.876 -3.541 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.755 10.433 -0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.986 13.984 0.511 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.601 12.197 1.704 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.842 10.684 -2.218 1.00 0.00 N ATOM 1022 CA GLU A 66 -9.228 11.133 -2.287 1.00 0.00 C ATOM 1023 C GLU A 66 -9.367 12.522 -2.917 1.00 0.00 C ATOM 1024 O GLU A 66 -10.346 12.791 -3.617 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.862 11.087 -0.889 1.00 0.00 C ATOM 1026 CG GLU A 66 -9.089 11.817 0.208 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.394 13.301 0.281 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.587 13.666 0.284 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.440 14.105 0.363 1.00 0.00 O ATOM 0 H GLU A 66 -7.521 10.469 -1.274 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.765 10.449 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.863 11.513 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.977 10.044 -0.595 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.320 11.359 1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.021 11.682 0.039 1.00 0.00 H new ATOM 1036 N SER A 67 -8.377 13.378 -2.703 1.00 0.00 N ATOM 1037 CA SER A 67 -8.416 14.738 -3.223 1.00 0.00 C ATOM 1038 C SER A 67 -8.295 14.741 -4.745 1.00 0.00 C ATOM 1039 O SER A 67 -8.869 15.591 -5.429 1.00 0.00 O ATOM 1040 CB SER A 67 -7.287 15.565 -2.595 1.00 0.00 C ATOM 1041 OG SER A 67 -7.294 16.904 -3.061 1.00 0.00 O ATOM 0 H SER A 67 -7.536 13.154 -2.172 1.00 0.00 H new ATOM 0 HA SER A 67 -9.375 15.185 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.391 15.557 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.327 15.104 -2.827 1.00 0.00 H new ATOM 0 HG SER A 67 -6.563 17.401 -2.639 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.569 13.774 -5.273 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.314 13.710 -6.696 1.00 0.00 C ATOM 1049 C PHE A 68 -8.291 12.775 -7.392 1.00 0.00 C ATOM 1050 O PHE A 68 -8.329 12.694 -8.620 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.886 13.245 -6.920 1.00 0.00 C ATOM 1052 CG PHE A 68 -4.864 14.240 -6.443 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.427 15.260 -7.275 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.351 14.163 -5.157 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.495 16.179 -6.832 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.420 15.080 -4.711 1.00 0.00 C ATOM 1057 CZ PHE A 68 -2.990 16.090 -5.550 1.00 0.00 C ATOM 0 H PHE A 68 -7.145 13.020 -4.733 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.452 14.703 -7.124 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.732 12.298 -6.403 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.733 13.056 -7.983 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.819 15.337 -8.278 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -4.684 13.376 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.161 16.968 -7.489 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.028 15.008 -3.707 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.261 16.808 -5.204 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.085 12.087 -6.596 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.024 11.100 -7.112 1.00 0.00 C ATOM 1069 C ALA A 69 -11.452 11.632 -7.110 1.00 0.00 C ATOM 1070 O ALA A 69 -12.063 11.799 -8.165 1.00 0.00 O ATOM 1071 CB ALA A 69 -9.944 9.819 -6.294 1.00 0.00 C ATOM 0 H ALA A 69 -9.101 12.192 -5.582 1.00 0.00 H new ATOM 0 HA ALA A 69 -9.747 10.886 -8.144 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -10.651 9.090 -6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -8.934 9.413 -6.351 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.190 10.035 -5.254 1.00 0.00 H new