USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 256 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 Single : A 33 THR OG1 : rot 180:sc= 0.00927 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0693) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -169:sc= -0.0127 (180deg=-0.168) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.1) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 431 N PRO A 31 8.518 1.496 6.080 1.00 1.95 N ATOM 432 CA PRO A 31 9.113 1.352 4.750 1.00 1.83 C ATOM 433 C PRO A 31 8.545 0.173 3.938 1.00 1.34 C ATOM 434 O PRO A 31 8.424 0.298 2.719 1.00 1.30 O ATOM 435 CB PRO A 31 10.625 1.213 4.982 1.00 1.91 C ATOM 436 CG PRO A 31 10.739 0.744 6.433 1.00 1.70 C ATOM 437 CD PRO A 31 9.568 1.468 7.092 1.00 1.95 C ATOM 0 HA PRO A 31 8.873 2.222 4.139 1.00 1.83 H new ATOM 0 HB2 PRO A 31 11.069 0.493 4.294 1.00 1.91 H new ATOM 0 HB3 PRO A 31 11.141 2.161 4.828 1.00 1.91 H new ATOM 0 HG2 PRO A 31 10.651 -0.339 6.520 1.00 1.70 H new ATOM 0 HG3 PRO A 31 11.694 1.023 6.878 1.00 1.70 H new ATOM 0 HD2 PRO A 31 9.236 0.945 7.989 1.00 1.95 H new ATOM 0 HD3 PRO A 31 9.849 2.476 7.396 1.00 1.95 H new ATOM 445 N GLU A 32 8.140 -0.940 4.570 1.00 1.09 N ATOM 446 CA GLU A 32 7.652 -2.123 3.834 1.00 0.83 C ATOM 447 C GLU A 32 6.356 -1.852 3.057 1.00 0.90 C ATOM 448 O GLU A 32 6.261 -2.213 1.879 1.00 0.85 O ATOM 449 CB GLU A 32 7.453 -3.329 4.772 1.00 0.87 C ATOM 450 CG GLU A 32 8.788 -3.951 5.205 1.00 1.94 C ATOM 451 CD GLU A 32 8.638 -5.220 6.058 1.00 2.16 C ATOM 452 OE1 GLU A 32 7.602 -5.926 5.994 1.00 2.79 O ATOM 453 OE2 GLU A 32 9.604 -5.562 6.790 1.00 2.92 O ATOM 0 H GLU A 32 8.140 -1.048 5.584 1.00 1.09 H new ATOM 0 HA GLU A 32 8.429 -2.359 3.107 1.00 0.83 H new ATOM 0 HB2 GLU A 32 6.898 -3.013 5.655 1.00 0.87 H new ATOM 0 HB3 GLU A 32 6.849 -4.083 4.268 1.00 0.87 H new ATOM 0 HG2 GLU A 32 9.371 -4.190 4.316 1.00 1.94 H new ATOM 0 HG3 GLU A 32 9.356 -3.211 5.769 1.00 1.94 H new ATOM 460 N THR A 33 5.377 -1.178 3.670 1.00 1.05 N ATOM 461 CA THR A 33 4.100 -0.826 3.022 1.00 1.15 C ATOM 462 C THR A 33 4.296 0.206 1.905 1.00 1.14 C ATOM 463 O THR A 33 3.711 0.078 0.828 1.00 1.07 O ATOM 464 CB THR A 33 3.066 -0.332 4.051 1.00 1.45 C ATOM 465 OG1 THR A 33 3.628 0.594 4.950 1.00 1.51 O ATOM 466 CG2 THR A 33 2.509 -1.476 4.900 1.00 1.39 C ATOM 0 H THR A 33 5.445 -0.857 4.636 1.00 1.05 H new ATOM 0 HA THR A 33 3.711 -1.736 2.565 1.00 1.15 H new ATOM 0 HB THR A 33 2.273 0.129 3.461 1.00 1.45 H new ATOM 0 HG1 THR A 33 2.944 0.888 5.587 1.00 1.51 H new ATOM 0 HG21 THR A 33 1.784 -1.081 5.612 1.00 1.39 H new ATOM 0 HG22 THR A 33 2.022 -2.206 4.253 1.00 1.39 H new ATOM 0 HG23 THR A 33 3.323 -1.957 5.441 1.00 1.39 H new ATOM 474 N LYS A 34 5.219 1.157 2.096 1.00 1.27 N ATOM 475 CA LYS A 34 5.674 2.129 1.085 1.00 1.38 C ATOM 476 C LYS A 34 6.270 1.440 -0.154 1.00 1.14 C ATOM 477 O LYS A 34 5.823 1.693 -1.285 1.00 1.09 O ATOM 478 CB LYS A 34 6.626 3.116 1.801 1.00 1.69 C ATOM 479 CG LYS A 34 7.768 3.694 0.956 1.00 1.95 C ATOM 480 CD LYS A 34 8.649 4.640 1.788 1.00 2.54 C ATOM 481 CE LYS A 34 9.990 4.937 1.107 1.00 2.91 C ATOM 482 NZ LYS A 34 9.814 5.471 -0.260 1.00 3.58 N ATOM 0 H LYS A 34 5.690 1.278 2.993 1.00 1.27 H new ATOM 0 HA LYS A 34 4.838 2.694 0.672 1.00 1.38 H new ATOM 0 HB2 LYS A 34 6.032 3.945 2.186 1.00 1.69 H new ATOM 0 HB3 LYS A 34 7.061 2.608 2.662 1.00 1.69 H new ATOM 0 HG2 LYS A 34 8.376 2.882 0.557 1.00 1.95 H new ATOM 0 HG3 LYS A 34 7.356 4.232 0.102 1.00 1.95 H new ATOM 0 HD2 LYS A 34 8.115 5.575 1.957 1.00 2.54 H new ATOM 0 HD3 LYS A 34 8.832 4.196 2.767 1.00 2.54 H new ATOM 0 HE2 LYS A 34 10.549 5.655 1.707 1.00 2.91 H new ATOM 0 HE3 LYS A 34 10.585 4.025 1.065 1.00 2.91 H new ATOM 0 HZ1 LYS A 34 10.740 5.737 -0.651 1.00 3.58 H new ATOM 0 HZ2 LYS A 34 9.379 4.744 -0.863 1.00 3.58 H new ATOM 0 HZ3 LYS A 34 9.198 6.309 -0.229 1.00 3.58 H new ATOM 496 N LYS A 35 7.214 0.508 0.055 1.00 1.04 N ATOM 497 CA LYS A 35 7.799 -0.335 -1.004 1.00 0.90 C ATOM 498 C LYS A 35 6.730 -1.184 -1.698 1.00 0.59 C ATOM 499 O LYS A 35 6.759 -1.293 -2.922 1.00 0.64 O ATOM 500 CB LYS A 35 8.922 -1.231 -0.429 1.00 0.95 C ATOM 501 CG LYS A 35 10.354 -0.793 -0.791 1.00 1.55 C ATOM 502 CD LYS A 35 10.801 0.549 -0.184 1.00 1.94 C ATOM 503 CE LYS A 35 12.314 0.766 -0.373 1.00 2.54 C ATOM 504 NZ LYS A 35 12.703 1.023 -1.784 1.00 3.54 N ATOM 0 H LYS A 35 7.599 0.315 0.979 1.00 1.04 H new ATOM 0 HA LYS A 35 8.234 0.326 -1.754 1.00 0.90 H new ATOM 0 HB2 LYS A 35 8.828 -1.253 0.657 1.00 0.95 H new ATOM 0 HB3 LYS A 35 8.770 -2.251 -0.783 1.00 0.95 H new ATOM 0 HG2 LYS A 35 11.047 -1.569 -0.467 1.00 1.55 H new ATOM 0 HG3 LYS A 35 10.434 -0.727 -1.876 1.00 1.55 H new ATOM 0 HD2 LYS A 35 10.252 1.365 -0.654 1.00 1.94 H new ATOM 0 HD3 LYS A 35 10.557 0.571 0.878 1.00 1.94 H new ATOM 0 HE2 LYS A 35 12.632 1.607 0.243 1.00 2.54 H new ATOM 0 HE3 LYS A 35 12.847 -0.113 -0.011 1.00 2.54 H new ATOM 0 HZ1 LYS A 35 13.732 1.160 -1.841 1.00 3.54 H new ATOM 0 HZ2 LYS A 35 12.429 0.211 -2.373 1.00 3.54 H new ATOM 0 HZ3 LYS A 35 12.220 1.878 -2.127 1.00 3.54 H new ATOM 518 N ALA A 36 5.760 -1.723 -0.950 1.00 0.49 N ATOM 519 CA ALA A 36 4.673 -2.552 -1.479 1.00 0.43 C ATOM 520 C ALA A 36 3.639 -1.768 -2.310 1.00 0.41 C ATOM 521 O ALA A 36 3.143 -2.296 -3.309 1.00 0.40 O ATOM 522 CB ALA A 36 4.009 -3.291 -0.314 1.00 0.69 C ATOM 0 H ALA A 36 5.709 -1.592 0.060 1.00 0.49 H new ATOM 0 HA ALA A 36 5.110 -3.264 -2.180 1.00 0.43 H new ATOM 0 HB1 ALA A 36 3.197 -3.912 -0.693 1.00 0.69 H new ATOM 0 HB2 ALA A 36 4.746 -3.921 0.185 1.00 0.69 H new ATOM 0 HB3 ALA A 36 3.610 -2.567 0.396 1.00 0.69 H new ATOM 528 N ARG A 37 3.346 -0.504 -1.959 1.00 0.62 N ATOM 529 CA ARG A 37 2.531 0.407 -2.788 1.00 0.74 C ATOM 530 C ARG A 37 3.253 0.766 -4.086 1.00 0.73 C ATOM 531 O ARG A 37 2.651 0.667 -5.150 1.00 0.68 O ATOM 532 CB ARG A 37 2.175 1.671 -1.985 1.00 1.10 C ATOM 533 CG ARG A 37 1.233 2.630 -2.734 1.00 1.56 C ATOM 534 CD ARG A 37 -0.165 2.038 -2.975 1.00 2.04 C ATOM 535 NE ARG A 37 -0.992 2.917 -3.815 1.00 3.34 N ATOM 536 CZ ARG A 37 -1.552 4.082 -3.439 1.00 3.44 C ATOM 537 NH1 ARG A 37 -1.425 4.561 -2.192 1.00 2.66 N ATOM 538 NH2 ARG A 37 -2.255 4.784 -4.337 1.00 5.04 N ATOM 0 H ARG A 37 3.668 -0.082 -1.088 1.00 0.62 H new ATOM 0 HA ARG A 37 1.608 -0.105 -3.060 1.00 0.74 H new ATOM 0 HB2 ARG A 37 1.708 1.375 -1.046 1.00 1.10 H new ATOM 0 HB3 ARG A 37 3.093 2.201 -1.731 1.00 1.10 H new ATOM 0 HG2 ARG A 37 1.136 3.554 -2.163 1.00 1.56 H new ATOM 0 HG3 ARG A 37 1.680 2.893 -3.693 1.00 1.56 H new ATOM 0 HD2 ARG A 37 -0.070 1.063 -3.453 1.00 2.04 H new ATOM 0 HD3 ARG A 37 -0.662 1.877 -2.018 1.00 2.04 H new ATOM 0 HE ARG A 37 -1.157 2.615 -4.775 1.00 3.34 H new ATOM 0 HH11 ARG A 37 -0.892 4.039 -1.497 1.00 2.66 H new ATOM 0 HH12 ARG A 37 -1.862 5.447 -1.939 1.00 2.66 H new ATOM 0 HH21 ARG A 37 -2.360 4.434 -5.289 1.00 5.04 H new ATOM 0 HH22 ARG A 37 -2.686 5.669 -4.069 1.00 5.04 H new ATOM 552 N ASP A 38 4.546 1.092 -4.013 1.00 0.87 N ATOM 553 CA ASP A 38 5.388 1.390 -5.179 1.00 1.10 C ATOM 554 C ASP A 38 5.520 0.171 -6.109 1.00 1.03 C ATOM 555 O ASP A 38 5.430 0.313 -7.329 1.00 1.22 O ATOM 556 CB ASP A 38 6.758 1.860 -4.668 1.00 1.27 C ATOM 557 CG ASP A 38 7.737 2.168 -5.800 1.00 3.32 C ATOM 558 OD1 ASP A 38 7.695 3.297 -6.351 1.00 3.87 O ATOM 559 OD2 ASP A 38 8.539 1.273 -6.141 1.00 4.85 O ATOM 0 H ASP A 38 5.048 1.158 -3.127 1.00 0.87 H new ATOM 0 HA ASP A 38 4.926 2.177 -5.775 1.00 1.10 H new ATOM 0 HB2 ASP A 38 6.626 2.752 -4.055 1.00 1.27 H new ATOM 0 HB3 ASP A 38 7.184 1.091 -4.024 1.00 1.27 H new ATOM 564 N ALA A 39 5.650 -1.026 -5.528 1.00 0.85 N ATOM 565 CA ALA A 39 5.680 -2.299 -6.241 1.00 0.98 C ATOM 566 C ALA A 39 4.316 -2.669 -6.851 1.00 0.95 C ATOM 567 O ALA A 39 4.282 -3.204 -7.954 1.00 1.33 O ATOM 568 CB ALA A 39 6.183 -3.382 -5.282 1.00 0.94 C ATOM 0 H ALA A 39 5.740 -1.135 -4.518 1.00 0.85 H new ATOM 0 HA ALA A 39 6.361 -2.210 -7.087 1.00 0.98 H new ATOM 0 HB1 ALA A 39 6.212 -4.341 -5.799 1.00 0.94 H new ATOM 0 HB2 ALA A 39 7.185 -3.126 -4.937 1.00 0.94 H new ATOM 0 HB3 ALA A 39 5.511 -3.451 -4.426 1.00 0.94 H new ATOM 574 N CYS A 40 3.193 -2.337 -6.200 1.00 0.56 N ATOM 575 CA CYS A 40 1.858 -2.492 -6.787 1.00 0.51 C ATOM 576 C CYS A 40 1.650 -1.526 -7.964 1.00 0.53 C ATOM 577 O CYS A 40 1.224 -1.950 -9.035 1.00 0.71 O ATOM 578 CB CYS A 40 0.790 -2.327 -5.701 1.00 0.50 C ATOM 579 SG CYS A 40 -0.905 -2.575 -6.295 1.00 0.95 S ATOM 0 H CYS A 40 3.186 -1.955 -5.254 1.00 0.56 H new ATOM 0 HA CYS A 40 1.765 -3.498 -7.197 1.00 0.51 H new ATOM 0 HB2 CYS A 40 0.990 -3.036 -4.897 1.00 0.50 H new ATOM 0 HB3 CYS A 40 0.872 -1.328 -5.273 1.00 0.50 H new ATOM 584 N ILE A 41 2.052 -0.258 -7.825 1.00 0.65 N ATOM 585 CA ILE A 41 2.153 0.682 -8.961 1.00 1.13 C ATOM 586 C ILE A 41 3.033 0.114 -10.097 1.00 1.56 C ATOM 587 O ILE A 41 2.672 0.264 -11.267 1.00 1.82 O ATOM 588 CB ILE A 41 2.603 2.083 -8.462 1.00 1.59 C ATOM 589 CG1 ILE A 41 1.415 3.048 -8.242 1.00 1.91 C ATOM 590 CG2 ILE A 41 3.555 2.810 -9.428 1.00 2.33 C ATOM 591 CD1 ILE A 41 0.334 2.562 -7.273 1.00 1.74 C ATOM 0 H ILE A 41 2.317 0.150 -6.928 1.00 0.65 H new ATOM 0 HA ILE A 41 1.165 0.809 -9.404 1.00 1.13 H new ATOM 0 HB ILE A 41 3.113 1.857 -7.526 1.00 1.59 H new ATOM 0 HG12 ILE A 41 1.805 3.997 -7.875 1.00 1.91 H new ATOM 0 HG13 ILE A 41 0.949 3.247 -9.207 1.00 1.91 H new ATOM 0 HG21 ILE A 41 3.825 3.780 -9.011 1.00 2.33 H new ATOM 0 HG22 ILE A 41 4.456 2.213 -9.570 1.00 2.33 H new ATOM 0 HG23 ILE A 41 3.060 2.953 -10.388 1.00 2.33 H new ATOM 0 HD11 ILE A 41 -0.449 3.316 -7.194 1.00 1.74 H new ATOM 0 HD12 ILE A 41 -0.094 1.631 -7.643 1.00 1.74 H new ATOM 0 HD13 ILE A 41 0.775 2.393 -6.291 1.00 1.74 H new ATOM 603 N ILE A 42 4.137 -0.588 -9.795 1.00 1.71 N ATOM 604 CA ILE A 42 4.968 -1.247 -10.835 1.00 2.18 C ATOM 605 C ILE A 42 4.236 -2.428 -11.502 1.00 2.21 C ATOM 606 O ILE A 42 4.261 -2.558 -12.729 1.00 2.54 O ATOM 607 CB ILE A 42 6.355 -1.650 -10.271 1.00 2.41 C ATOM 608 CG1 ILE A 42 7.215 -0.382 -10.073 1.00 2.60 C ATOM 609 CG2 ILE A 42 7.111 -2.636 -11.185 1.00 2.86 C ATOM 610 CD1 ILE A 42 8.448 -0.588 -9.182 1.00 3.34 C ATOM 0 H ILE A 42 4.481 -0.718 -8.843 1.00 1.71 H new ATOM 0 HA ILE A 42 5.143 -0.517 -11.626 1.00 2.18 H new ATOM 0 HB ILE A 42 6.180 -2.156 -9.322 1.00 2.41 H new ATOM 0 HG12 ILE A 42 7.542 -0.023 -11.049 1.00 2.60 H new ATOM 0 HG13 ILE A 42 6.593 0.400 -9.638 1.00 2.60 H new ATOM 0 HG21 ILE A 42 8.074 -2.881 -10.738 1.00 2.86 H new ATOM 0 HG22 ILE A 42 6.523 -3.547 -11.303 1.00 2.86 H new ATOM 0 HG23 ILE A 42 7.270 -2.178 -12.161 1.00 2.86 H new ATOM 0 HD11 ILE A 42 8.995 0.351 -9.096 1.00 3.34 H new ATOM 0 HD12 ILE A 42 8.131 -0.916 -8.192 1.00 3.34 H new ATOM 0 HD13 ILE A 42 9.095 -1.345 -9.625 1.00 3.34 H new ATOM 622 N GLU A 43 3.561 -3.278 -10.729 1.00 1.95 N ATOM 623 CA GLU A 43 2.907 -4.500 -11.222 1.00 2.15 C ATOM 624 C GLU A 43 1.532 -4.272 -11.875 1.00 2.05 C ATOM 625 O GLU A 43 1.132 -5.066 -12.732 1.00 2.63 O ATOM 626 CB GLU A 43 2.746 -5.497 -10.062 1.00 2.15 C ATOM 627 CG GLU A 43 4.067 -6.144 -9.633 1.00 2.43 C ATOM 628 CD GLU A 43 3.834 -7.408 -8.800 1.00 3.55 C ATOM 629 OE1 GLU A 43 3.485 -8.460 -9.390 1.00 4.25 O ATOM 630 OE2 GLU A 43 4.032 -7.377 -7.561 1.00 4.40 O ATOM 0 H GLU A 43 3.449 -3.139 -9.725 1.00 1.95 H new ATOM 0 HA GLU A 43 3.558 -4.889 -12.005 1.00 2.15 H new ATOM 0 HB2 GLU A 43 2.307 -4.982 -9.207 1.00 2.15 H new ATOM 0 HB3 GLU A 43 2.046 -6.278 -10.358 1.00 2.15 H new ATOM 0 HG2 GLU A 43 4.654 -6.394 -10.517 1.00 2.43 H new ATOM 0 HG3 GLU A 43 4.651 -5.429 -9.054 1.00 2.43 H new ATOM 637 N LYS A 44 0.789 -3.240 -11.456 1.00 1.39 N ATOM 638 CA LYS A 44 -0.641 -3.043 -11.774 1.00 1.28 C ATOM 639 C LYS A 44 -1.012 -1.632 -12.236 1.00 1.10 C ATOM 640 O LYS A 44 -2.056 -1.470 -12.869 1.00 1.31 O ATOM 641 CB LYS A 44 -1.496 -3.383 -10.542 1.00 1.19 C ATOM 642 CG LYS A 44 -1.161 -4.744 -9.913 1.00 1.68 C ATOM 643 CD LYS A 44 -2.224 -5.175 -8.896 1.00 1.93 C ATOM 644 CE LYS A 44 -1.937 -6.563 -8.309 1.00 2.52 C ATOM 645 NZ LYS A 44 -1.918 -7.622 -9.343 1.00 2.30 N ATOM 0 H LYS A 44 1.171 -2.497 -10.871 1.00 1.39 H new ATOM 0 HA LYS A 44 -0.839 -3.710 -12.613 1.00 1.28 H new ATOM 0 HB2 LYS A 44 -1.362 -2.604 -9.792 1.00 1.19 H new ATOM 0 HB3 LYS A 44 -2.548 -3.374 -10.827 1.00 1.19 H new ATOM 0 HG2 LYS A 44 -1.080 -5.497 -10.697 1.00 1.68 H new ATOM 0 HG3 LYS A 44 -0.189 -4.689 -9.423 1.00 1.68 H new ATOM 0 HD2 LYS A 44 -2.270 -4.444 -8.089 1.00 1.93 H new ATOM 0 HD3 LYS A 44 -3.202 -5.181 -9.376 1.00 1.93 H new ATOM 0 HE2 LYS A 44 -0.976 -6.545 -7.794 1.00 2.52 H new ATOM 0 HE3 LYS A 44 -2.694 -6.802 -7.562 1.00 2.52 H new ATOM 0 HZ1 LYS A 44 -1.907 -8.555 -8.884 1.00 2.30 H new ATOM 0 HZ2 LYS A 44 -2.766 -7.540 -9.940 1.00 2.30 H new ATOM 0 HZ3 LYS A 44 -1.068 -7.516 -9.932 1.00 2.30 H new ATOM 659 N GLY A 45 -0.192 -0.628 -11.929 1.00 1.25 N ATOM 660 CA GLY A 45 -0.479 0.771 -12.246 1.00 1.71 C ATOM 661 C GLY A 45 -1.338 1.504 -11.204 1.00 1.70 C ATOM 662 O GLY A 45 -1.903 0.910 -10.286 1.00 1.41 O ATOM 0 H GLY A 45 0.698 -0.763 -11.449 1.00 1.25 H new ATOM 0 HA2 GLY A 45 0.465 1.305 -12.359 1.00 1.71 H new ATOM 0 HA3 GLY A 45 -0.986 0.814 -13.210 1.00 1.71 H new ATOM 666 N GLU A 46 -1.411 2.827 -11.353 1.00 2.38 N ATOM 667 CA GLU A 46 -1.967 3.771 -10.371 1.00 2.88 C ATOM 668 C GLU A 46 -3.427 3.517 -9.955 1.00 2.65 C ATOM 669 O GLU A 46 -3.826 3.924 -8.861 1.00 3.27 O ATOM 670 CB GLU A 46 -1.897 5.210 -10.921 1.00 3.68 C ATOM 671 CG GLU A 46 -0.511 5.715 -11.346 1.00 4.45 C ATOM 672 CD GLU A 46 -0.221 5.452 -12.831 1.00 6.44 C ATOM 673 OE1 GLU A 46 0.171 4.315 -13.181 1.00 7.61 O ATOM 674 OE2 GLU A 46 -0.425 6.359 -13.677 1.00 7.41 O ATOM 0 H GLU A 46 -1.072 3.294 -12.194 1.00 2.38 H new ATOM 0 HA GLU A 46 -1.350 3.622 -9.485 1.00 2.88 H new ATOM 0 HB2 GLU A 46 -2.564 5.279 -11.781 1.00 3.68 H new ATOM 0 HB3 GLU A 46 -2.287 5.885 -10.160 1.00 3.68 H new ATOM 0 HG2 GLU A 46 -0.441 6.785 -11.149 1.00 4.45 H new ATOM 0 HG3 GLU A 46 0.252 5.229 -10.738 1.00 4.45 H new ATOM 681 N GLU A 47 -4.238 2.884 -10.805 1.00 1.99 N ATOM 682 CA GLU A 47 -5.694 2.765 -10.617 1.00 2.01 C ATOM 683 C GLU A 47 -6.122 1.447 -9.931 1.00 1.90 C ATOM 684 O GLU A 47 -7.313 1.239 -9.682 1.00 2.47 O ATOM 685 CB GLU A 47 -6.410 2.988 -11.970 1.00 1.80 C ATOM 686 CG GLU A 47 -6.056 4.335 -12.633 1.00 2.92 C ATOM 687 CD GLU A 47 -6.773 4.535 -13.978 1.00 3.28 C ATOM 688 OE1 GLU A 47 -7.988 4.860 -14.013 1.00 3.88 O ATOM 689 OE2 GLU A 47 -6.118 4.348 -15.036 1.00 3.83 O ATOM 0 H GLU A 47 -3.902 2.432 -11.656 1.00 1.99 H new ATOM 0 HA GLU A 47 -6.004 3.546 -9.922 1.00 2.01 H new ATOM 0 HB2 GLU A 47 -6.149 2.177 -12.649 1.00 1.80 H new ATOM 0 HB3 GLU A 47 -7.488 2.939 -11.815 1.00 1.80 H new ATOM 0 HG2 GLU A 47 -6.322 5.149 -11.959 1.00 2.92 H new ATOM 0 HG3 GLU A 47 -4.978 4.388 -12.788 1.00 2.92 H new ATOM 696 N HIS A 48 -5.179 0.548 -9.614 1.00 1.62 N ATOM 697 CA HIS A 48 -5.448 -0.879 -9.348 1.00 1.56 C ATOM 698 C HIS A 48 -4.915 -1.418 -7.998 1.00 1.43 C ATOM 699 O HIS A 48 -4.763 -2.635 -7.832 1.00 1.43 O ATOM 700 CB HIS A 48 -4.933 -1.682 -10.551 1.00 1.37 C ATOM 701 CG HIS A 48 -5.601 -1.314 -11.853 1.00 1.68 C ATOM 702 ND1 HIS A 48 -5.043 -0.590 -12.881 1.00 1.98 N ATOM 703 CD2 HIS A 48 -6.873 -1.644 -12.241 1.00 2.35 C ATOM 704 CE1 HIS A 48 -5.943 -0.505 -13.871 1.00 2.15 C ATOM 705 NE2 HIS A 48 -7.086 -1.128 -13.529 1.00 2.41 N ATOM 0 H HIS A 48 -4.192 0.792 -9.533 1.00 1.62 H new ATOM 0 HA HIS A 48 -6.525 -0.998 -9.233 1.00 1.56 H new ATOM 0 HB2 HIS A 48 -3.858 -1.528 -10.647 1.00 1.37 H new ATOM 0 HB3 HIS A 48 -5.087 -2.744 -10.361 1.00 1.37 H new ATOM 0 HD2 HIS A 48 -7.588 -2.204 -11.657 1.00 2.35 H new ATOM 0 HE1 HIS A 48 -5.774 -0.005 -14.813 1.00 2.15 H new ATOM 0 HE2 HIS A 48 -7.934 -1.209 -14.091 1.00 2.41 H new ATOM 713 N CYS A 49 -4.643 -0.536 -7.028 1.00 1.38 N ATOM 714 CA CYS A 49 -3.985 -0.860 -5.751 1.00 1.27 C ATOM 715 C CYS A 49 -4.852 -0.618 -4.494 1.00 1.24 C ATOM 716 O CYS A 49 -4.319 -0.430 -3.398 1.00 1.14 O ATOM 717 CB CYS A 49 -2.622 -0.153 -5.712 1.00 1.18 C ATOM 718 SG CYS A 49 -1.484 -0.750 -6.989 1.00 1.12 S ATOM 0 H CYS A 49 -4.881 0.452 -7.110 1.00 1.38 H new ATOM 0 HA CYS A 49 -3.830 -1.938 -5.714 1.00 1.27 H new ATOM 0 HB2 CYS A 49 -2.771 0.920 -5.837 1.00 1.18 H new ATOM 0 HB3 CYS A 49 -2.170 -0.300 -4.731 1.00 1.18 H new ATOM 723 N GLY A 50 -6.184 -0.663 -4.613 1.00 1.30 N ATOM 724 CA GLY A 50 -7.124 -0.447 -3.503 1.00 1.17 C ATOM 725 C GLY A 50 -6.972 -1.428 -2.330 1.00 0.88 C ATOM 726 O GLY A 50 -7.233 -1.049 -1.186 1.00 0.77 O ATOM 0 H GLY A 50 -6.649 -0.854 -5.500 1.00 1.30 H new ATOM 0 HA2 GLY A 50 -6.995 0.568 -3.128 1.00 1.17 H new ATOM 0 HA3 GLY A 50 -8.141 -0.518 -3.888 1.00 1.17 H new ATOM 730 N HIS A 51 -6.485 -2.650 -2.574 1.00 0.91 N ATOM 731 CA HIS A 51 -6.162 -3.626 -1.521 1.00 0.76 C ATOM 732 C HIS A 51 -4.875 -3.284 -0.738 1.00 0.65 C ATOM 733 O HIS A 51 -4.789 -3.549 0.465 1.00 0.50 O ATOM 734 CB HIS A 51 -6.057 -5.026 -2.140 1.00 1.06 C ATOM 735 CG HIS A 51 -7.380 -5.607 -2.574 1.00 1.81 C ATOM 736 ND1 HIS A 51 -8.241 -6.311 -1.766 1.00 2.14 N ATOM 737 CD2 HIS A 51 -7.930 -5.590 -3.827 1.00 3.33 C ATOM 738 CE1 HIS A 51 -9.284 -6.715 -2.502 1.00 3.09 C ATOM 739 NE2 HIS A 51 -9.152 -6.280 -3.769 1.00 3.85 N ATOM 0 H HIS A 51 -6.301 -2.995 -3.516 1.00 0.91 H new ATOM 0 HA HIS A 51 -6.973 -3.593 -0.793 1.00 0.76 H new ATOM 0 HB2 HIS A 51 -5.391 -4.982 -3.002 1.00 1.06 H new ATOM 0 HB3 HIS A 51 -5.597 -5.698 -1.416 1.00 1.06 H new ATOM 0 HD2 HIS A 51 -7.501 -5.128 -4.704 1.00 3.33 H new ATOM 0 HE1 HIS A 51 -10.111 -7.304 -2.133 1.00 3.09 H new ATOM 0 HE2 HIS A 51 -9.810 -6.423 -4.536 1.00 3.85 H new ATOM 747 N LEU A 52 -3.892 -2.644 -1.385 1.00 0.83 N ATOM 748 CA LEU A 52 -2.708 -2.102 -0.705 1.00 0.86 C ATOM 749 C LEU A 52 -3.129 -0.925 0.181 1.00 0.85 C ATOM 750 O LEU A 52 -2.785 -0.877 1.356 1.00 0.88 O ATOM 751 CB LEU A 52 -1.611 -1.711 -1.729 1.00 1.21 C ATOM 752 CG LEU A 52 -0.684 -2.849 -2.196 1.00 0.89 C ATOM 753 CD1 LEU A 52 0.267 -3.309 -1.094 1.00 1.06 C ATOM 754 CD2 LEU A 52 -1.435 -4.063 -2.737 1.00 1.93 C ATOM 0 H LEU A 52 -3.895 -2.488 -2.393 1.00 0.83 H new ATOM 0 HA LEU A 52 -2.269 -2.867 -0.065 1.00 0.86 H new ATOM 0 HB2 LEU A 52 -2.097 -1.283 -2.606 1.00 1.21 H new ATOM 0 HB3 LEU A 52 -0.996 -0.926 -1.290 1.00 1.21 H new ATOM 0 HG LEU A 52 -0.110 -2.413 -3.014 1.00 0.89 H new ATOM 0 HD11 LEU A 52 0.900 -4.112 -1.471 1.00 1.06 H new ATOM 0 HD12 LEU A 52 0.891 -2.473 -0.779 1.00 1.06 H new ATOM 0 HD13 LEU A 52 -0.310 -3.671 -0.243 1.00 1.06 H new ATOM 0 HD21 LEU A 52 -0.720 -4.825 -3.047 1.00 1.93 H new ATOM 0 HD22 LEU A 52 -2.081 -4.468 -1.958 1.00 1.93 H new ATOM 0 HD23 LEU A 52 -2.041 -3.764 -3.592 1.00 1.93 H new ATOM 766 N ILE A 53 -3.967 -0.025 -0.341 1.00 0.97 N ATOM 767 CA ILE A 53 -4.513 1.093 0.441 1.00 1.13 C ATOM 768 C ILE A 53 -5.355 0.580 1.627 1.00 0.99 C ATOM 769 O ILE A 53 -5.272 1.140 2.718 1.00 1.20 O ATOM 770 CB ILE A 53 -5.298 2.059 -0.460 1.00 1.37 C ATOM 771 CG1 ILE A 53 -4.409 2.584 -1.610 1.00 1.48 C ATOM 772 CG2 ILE A 53 -5.801 3.257 0.365 1.00 1.57 C ATOM 773 CD1 ILE A 53 -5.255 3.185 -2.725 1.00 1.90 C ATOM 0 H ILE A 53 -4.285 -0.048 -1.310 1.00 0.97 H new ATOM 0 HA ILE A 53 -3.682 1.657 0.865 1.00 1.13 H new ATOM 0 HB ILE A 53 -6.143 1.514 -0.881 1.00 1.37 H new ATOM 0 HG12 ILE A 53 -3.719 3.336 -1.227 1.00 1.48 H new ATOM 0 HG13 ILE A 53 -3.804 1.769 -2.007 1.00 1.48 H new ATOM 0 HG21 ILE A 53 -6.356 3.937 -0.282 1.00 1.57 H new ATOM 0 HG22 ILE A 53 -6.453 2.901 1.163 1.00 1.57 H new ATOM 0 HG23 ILE A 53 -4.950 3.783 0.799 1.00 1.57 H new ATOM 0 HD11 ILE A 53 -4.604 3.547 -3.521 1.00 1.90 H new ATOM 0 HD12 ILE A 53 -5.926 2.424 -3.123 1.00 1.90 H new ATOM 0 HD13 ILE A 53 -5.841 4.015 -2.330 1.00 1.90 H new ATOM 785 N GLU A 54 -6.098 -0.524 1.457 1.00 0.73 N ATOM 786 CA GLU A 54 -6.832 -1.187 2.554 1.00 0.76 C ATOM 787 C GLU A 54 -5.884 -1.672 3.666 1.00 0.75 C ATOM 788 O GLU A 54 -6.090 -1.365 4.845 1.00 0.93 O ATOM 789 CB GLU A 54 -7.694 -2.353 2.034 1.00 0.72 C ATOM 790 CG GLU A 54 -8.628 -2.898 3.129 1.00 0.98 C ATOM 791 CD GLU A 54 -9.304 -4.207 2.717 1.00 1.31 C ATOM 792 OE1 GLU A 54 -8.645 -5.272 2.794 1.00 2.54 O ATOM 793 OE2 GLU A 54 -10.515 -4.186 2.382 1.00 1.67 O ATOM 0 H GLU A 54 -6.209 -0.986 0.554 1.00 0.73 H new ATOM 0 HA GLU A 54 -7.497 -0.438 2.984 1.00 0.76 H new ATOM 0 HB2 GLU A 54 -8.287 -2.017 1.183 1.00 0.72 H new ATOM 0 HB3 GLU A 54 -7.047 -3.153 1.675 1.00 0.72 H new ATOM 0 HG2 GLU A 54 -8.057 -3.059 4.043 1.00 0.98 H new ATOM 0 HG3 GLU A 54 -9.391 -2.153 3.356 1.00 0.98 H new ATOM 800 N ALA A 55 -4.805 -2.371 3.294 1.00 0.58 N ATOM 801 CA ALA A 55 -3.774 -2.774 4.254 1.00 0.56 C ATOM 802 C ALA A 55 -3.177 -1.568 4.991 1.00 0.82 C ATOM 803 O ALA A 55 -2.922 -1.638 6.190 1.00 0.86 O ATOM 804 CB ALA A 55 -2.667 -3.544 3.526 1.00 0.54 C ATOM 0 H ALA A 55 -4.624 -2.669 2.335 1.00 0.58 H new ATOM 0 HA ALA A 55 -4.242 -3.416 5.000 1.00 0.56 H new ATOM 0 HB1 ALA A 55 -1.901 -3.843 4.241 1.00 0.54 H new ATOM 0 HB2 ALA A 55 -3.090 -4.431 3.055 1.00 0.54 H new ATOM 0 HB3 ALA A 55 -2.221 -2.906 2.763 1.00 0.54 H new ATOM 810 N HIS A 56 -2.955 -0.452 4.297 1.00 1.06 N ATOM 811 CA HIS A 56 -2.235 0.695 4.852 1.00 1.24 C ATOM 812 C HIS A 56 -3.130 1.587 5.739 1.00 1.29 C ATOM 813 O HIS A 56 -2.658 2.107 6.759 1.00 1.31 O ATOM 814 CB HIS A 56 -1.530 1.430 3.704 1.00 1.27 C ATOM 815 CG HIS A 56 -0.625 0.548 2.858 1.00 2.05 C ATOM 816 ND1 HIS A 56 -0.167 0.855 1.599 1.00 3.07 N ATOM 817 CD2 HIS A 56 -0.175 -0.722 3.135 1.00 3.67 C ATOM 818 CE1 HIS A 56 0.552 -0.187 1.147 1.00 5.05 C ATOM 819 NE2 HIS A 56 0.577 -1.184 2.047 1.00 5.41 N ATOM 0 H HIS A 56 -3.268 -0.317 3.336 1.00 1.06 H new ATOM 0 HA HIS A 56 -1.467 0.353 5.545 1.00 1.24 H new ATOM 0 HB2 HIS A 56 -2.284 1.881 3.059 1.00 1.27 H new ATOM 0 HB3 HIS A 56 -0.938 2.245 4.120 1.00 1.27 H new ATOM 0 HD2 HIS A 56 -0.370 -1.273 4.043 1.00 3.67 H new ATOM 0 HE1 HIS A 56 1.045 -0.218 0.187 1.00 5.05 H new ATOM 0 HE2 HIS A 56 1.044 -2.086 1.957 1.00 5.41 H new ATOM 827 N LYS A 57 -4.438 1.684 5.448 1.00 1.37 N ATOM 828 CA LYS A 57 -5.420 2.309 6.356 1.00 1.61 C ATOM 829 C LYS A 57 -5.656 1.461 7.608 1.00 1.54 C ATOM 830 O LYS A 57 -5.663 1.998 8.712 1.00 1.72 O ATOM 831 CB LYS A 57 -6.713 2.691 5.605 1.00 1.77 C ATOM 832 CG LYS A 57 -7.591 1.511 5.156 1.00 1.56 C ATOM 833 CD LYS A 57 -8.856 1.910 4.378 1.00 1.82 C ATOM 834 CE LYS A 57 -8.564 2.549 3.015 1.00 1.82 C ATOM 835 NZ LYS A 57 -9.816 2.842 2.275 1.00 1.92 N ATOM 0 H LYS A 57 -4.845 1.334 4.581 1.00 1.37 H new ATOM 0 HA LYS A 57 -5.000 3.247 6.720 1.00 1.61 H new ATOM 0 HB2 LYS A 57 -7.308 3.340 6.248 1.00 1.77 H new ATOM 0 HB3 LYS A 57 -6.442 3.275 4.725 1.00 1.77 H new ATOM 0 HG2 LYS A 57 -6.992 0.847 4.533 1.00 1.56 H new ATOM 0 HG3 LYS A 57 -7.887 0.941 6.036 1.00 1.56 H new ATOM 0 HD2 LYS A 57 -9.475 1.025 4.230 1.00 1.82 H new ATOM 0 HD3 LYS A 57 -9.437 2.608 4.980 1.00 1.82 H new ATOM 0 HE2 LYS A 57 -7.999 3.470 3.157 1.00 1.82 H new ATOM 0 HE3 LYS A 57 -7.939 1.880 2.424 1.00 1.82 H new ATOM 0 HZ1 LYS A 57 -9.584 3.273 1.358 1.00 1.92 H new ATOM 0 HZ2 LYS A 57 -10.342 1.958 2.119 1.00 1.92 H new ATOM 0 HZ3 LYS A 57 -10.401 3.500 2.829 1.00 1.92 H new ATOM 849 N GLU A 58 -5.739 0.134 7.475 1.00 1.33 N ATOM 850 CA GLU A 58 -5.843 -0.778 8.633 1.00 1.37 C ATOM 851 C GLU A 58 -4.535 -0.837 9.461 1.00 1.31 C ATOM 852 O GLU A 58 -4.570 -0.922 10.695 1.00 1.52 O ATOM 853 CB GLU A 58 -6.289 -2.174 8.155 1.00 1.32 C ATOM 854 CG GLU A 58 -7.739 -2.163 7.629 1.00 1.45 C ATOM 855 CD GLU A 58 -8.224 -3.527 7.110 1.00 1.56 C ATOM 856 OE1 GLU A 58 -7.401 -4.400 6.742 1.00 2.27 O ATOM 857 OE2 GLU A 58 -9.458 -3.762 7.076 1.00 2.33 O ATOM 0 H GLU A 58 -5.737 -0.342 6.573 1.00 1.33 H new ATOM 0 HA GLU A 58 -6.600 -0.383 9.310 1.00 1.37 H new ATOM 0 HB2 GLU A 58 -5.619 -2.520 7.368 1.00 1.32 H new ATOM 0 HB3 GLU A 58 -6.206 -2.884 8.978 1.00 1.32 H new ATOM 0 HG2 GLU A 58 -8.402 -1.833 8.428 1.00 1.45 H new ATOM 0 HG3 GLU A 58 -7.818 -1.431 6.826 1.00 1.45 H new ATOM 864 N SER A 59 -3.378 -0.697 8.807 1.00 1.09 N ATOM 865 CA SER A 59 -2.067 -0.545 9.453 1.00 1.06 C ATOM 866 C SER A 59 -1.983 0.738 10.284 1.00 1.33 C ATOM 867 O SER A 59 -1.536 0.686 11.429 1.00 1.43 O ATOM 868 CB SER A 59 -0.956 -0.562 8.397 1.00 1.00 C ATOM 869 OG SER A 59 0.319 -0.465 8.999 1.00 1.60 O ATOM 0 H SER A 59 -3.324 -0.686 7.789 1.00 1.09 H new ATOM 0 HA SER A 59 -1.936 -1.386 10.134 1.00 1.06 H new ATOM 0 HB2 SER A 59 -1.018 -1.481 7.814 1.00 1.00 H new ATOM 0 HB3 SER A 59 -1.098 0.266 7.702 1.00 1.00 H new ATOM 0 HG SER A 59 1.011 -0.480 8.305 1.00 1.60 H new ATOM 875 N MET A 60 -2.471 1.881 9.782 1.00 1.54 N ATOM 876 CA MET A 60 -2.494 3.112 10.589 1.00 1.88 C ATOM 877 C MET A 60 -3.654 3.170 11.599 1.00 2.06 C ATOM 878 O MET A 60 -3.525 3.820 12.639 1.00 2.30 O ATOM 879 CB MET A 60 -2.379 4.361 9.700 1.00 2.08 C ATOM 880 CG MET A 60 -1.341 5.358 10.238 1.00 2.93 C ATOM 881 SD MET A 60 0.361 4.709 10.264 1.00 2.82 S ATOM 882 CE MET A 60 1.261 6.181 10.816 1.00 4.78 C ATOM 0 H MET A 60 -2.849 1.981 8.840 1.00 1.54 H new ATOM 0 HA MET A 60 -1.605 3.093 11.219 1.00 1.88 H new ATOM 0 HB2 MET A 60 -2.104 4.062 8.689 1.00 2.08 H new ATOM 0 HB3 MET A 60 -3.351 4.850 9.634 1.00 2.08 H new ATOM 0 HG2 MET A 60 -1.366 6.260 9.626 1.00 2.93 H new ATOM 0 HG3 MET A 60 -1.623 5.651 11.249 1.00 2.93 H new ATOM 0 HE1 MET A 60 2.325 5.953 10.885 1.00 4.78 H new ATOM 0 HE2 MET A 60 1.109 6.990 10.101 1.00 4.78 H new ATOM 0 HE3 MET A 60 0.892 6.488 11.795 1.00 4.78 H new ATOM 892 N ARG A 61 -4.744 2.412 11.402 1.00 2.01 N ATOM 893 CA ARG A 61 -5.713 2.125 12.481 1.00 2.25 C ATOM 894 C ARG A 61 -5.063 1.334 13.621 1.00 2.20 C ATOM 895 O ARG A 61 -5.379 1.580 14.783 1.00 2.53 O ATOM 896 CB ARG A 61 -6.952 1.441 11.885 1.00 2.22 C ATOM 897 CG ARG A 61 -8.048 1.133 12.924 1.00 2.59 C ATOM 898 CD ARG A 61 -8.124 -0.361 13.260 1.00 3.08 C ATOM 899 NE ARG A 61 -8.666 -1.128 12.126 1.00 3.23 N ATOM 900 CZ ARG A 61 -8.581 -2.460 11.963 1.00 4.53 C ATOM 901 NH1 ARG A 61 -7.945 -3.239 12.851 1.00 5.59 N ATOM 902 NH2 ARG A 61 -9.148 -3.021 10.887 1.00 5.21 N ATOM 0 H ARG A 61 -4.980 1.985 10.506 1.00 2.01 H new ATOM 0 HA ARG A 61 -6.045 3.058 12.936 1.00 2.25 H new ATOM 0 HB2 ARG A 61 -7.370 2.080 11.107 1.00 2.22 H new ATOM 0 HB3 ARG A 61 -6.647 0.511 11.404 1.00 2.22 H new ATOM 0 HG2 ARG A 61 -7.852 1.699 13.835 1.00 2.59 H new ATOM 0 HG3 ARG A 61 -9.013 1.467 12.542 1.00 2.59 H new ATOM 0 HD2 ARG A 61 -7.131 -0.732 13.513 1.00 3.08 H new ATOM 0 HD3 ARG A 61 -8.753 -0.509 14.138 1.00 3.08 H new ATOM 0 HE ARG A 61 -9.150 -0.601 11.398 1.00 3.23 H new ATOM 0 HH11 ARG A 61 -7.511 -2.823 13.675 1.00 5.59 H new ATOM 0 HH12 ARG A 61 -7.896 -4.247 12.702 1.00 5.59 H new ATOM 0 HH21 ARG A 61 -9.635 -2.439 10.206 1.00 5.21 H new ATOM 0 HH22 ARG A 61 -9.092 -4.030 10.749 1.00 5.21 H new ATOM 916 N ALA A 62 -4.085 0.474 13.337 1.00 1.83 N ATOM 917 CA ALA A 62 -3.267 -0.152 14.389 1.00 1.80 C ATOM 918 C ALA A 62 -2.343 0.816 15.184 1.00 1.89 C ATOM 919 O ALA A 62 -1.794 0.402 16.211 1.00 1.98 O ATOM 920 CB ALA A 62 -2.514 -1.359 13.820 1.00 1.56 C ATOM 0 H ALA A 62 -3.836 0.192 12.389 1.00 1.83 H new ATOM 0 HA ALA A 62 -3.968 -0.495 15.150 1.00 1.80 H new ATOM 0 HB1 ALA A 62 -1.912 -1.815 14.606 1.00 1.56 H new ATOM 0 HB2 ALA A 62 -3.230 -2.089 13.441 1.00 1.56 H new ATOM 0 HB3 ALA A 62 -1.864 -1.033 13.008 1.00 1.56 H new ATOM 926 N LEU A 63 -2.206 2.097 14.794 1.00 2.04 N ATOM 927 CA LEU A 63 -1.609 3.152 15.646 1.00 2.38 C ATOM 928 C LEU A 63 -2.648 3.840 16.547 1.00 3.06 C ATOM 929 O LEU A 63 -2.305 4.312 17.636 1.00 3.63 O ATOM 930 CB LEU A 63 -0.901 4.221 14.785 1.00 2.49 C ATOM 931 CG LEU A 63 0.534 3.917 14.328 1.00 2.16 C ATOM 932 CD1 LEU A 63 1.531 3.862 15.487 1.00 2.18 C ATOM 933 CD2 LEU A 63 0.612 2.618 13.539 1.00 1.80 C ATOM 0 H LEU A 63 -2.505 2.434 13.879 1.00 2.04 H new ATOM 0 HA LEU A 63 -0.883 2.651 16.286 1.00 2.38 H new ATOM 0 HB2 LEU A 63 -1.508 4.396 13.897 1.00 2.49 H new ATOM 0 HB3 LEU A 63 -0.885 5.153 15.349 1.00 2.49 H new ATOM 0 HG LEU A 63 0.812 4.750 13.682 1.00 2.16 H new ATOM 0 HD11 LEU A 63 2.527 3.644 15.101 1.00 2.18 H new ATOM 0 HD12 LEU A 63 1.544 4.823 16.002 1.00 2.18 H new ATOM 0 HD13 LEU A 63 1.234 3.080 16.186 1.00 2.18 H new ATOM 0 HD21 LEU A 63 1.643 2.439 13.234 1.00 1.80 H new ATOM 0 HD22 LEU A 63 0.269 1.792 14.163 1.00 1.80 H new ATOM 0 HD23 LEU A 63 -0.021 2.691 12.654 1.00 1.80 H new