USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 266 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 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -19:sc= 0.933 USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 37 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.39) USER MOD Single : A 38 MET CE :methyl 170:sc= -0.23 (180deg=-0.395) USER MOD Single : A 40 SER OG : rot 79:sc= 0.00612 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= -0.021 (180deg=-0.183) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00813 USER MOD Single : A 54 ASN :FLIP amide:sc= 0 F(o=-2!,f=0) USER MOD Single : A 55 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.16) USER MOD Single : A 57 GLN : amide:sc= -0.503 X(o=-0.5,f=-0.8) USER MOD Single : A 65 HIS : no HD1:sc=-0.00411 X(o=-0.0041,f=0) USER MOD Single : A 66 THR OG1 : rot 15:sc= 0.78 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -15.227 -14.007 4.897 1.00 7.30 N ATOM 444 CA PHE A 31 -14.020 -13.346 5.376 1.00 7.33 C ATOM 445 C PHE A 31 -13.843 -11.968 4.749 1.00 7.51 C ATOM 446 O PHE A 31 -12.874 -11.276 5.049 1.00 7.81 O ATOM 447 CB PHE A 31 -12.802 -14.217 5.067 1.00 7.36 C ATOM 448 CG PHE A 31 -12.761 -15.489 5.867 1.00 7.57 C ATOM 449 CD1 PHE A 31 -12.202 -15.505 7.133 1.00 7.70 C ATOM 450 CD2 PHE A 31 -13.277 -16.664 5.353 1.00 7.97 C ATOM 451 CE1 PHE A 31 -12.155 -16.670 7.874 1.00 8.21 C ATOM 452 CE2 PHE A 31 -13.235 -17.837 6.088 1.00 8.50 C ATOM 453 CZ PHE A 31 -12.698 -17.843 7.346 1.00 8.62 C ATOM 0 HA PHE A 31 -14.117 -13.210 6.453 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -12.801 -14.464 4.005 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -11.896 -13.644 5.262 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -11.797 -14.594 7.548 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -13.718 -16.667 4.367 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -11.702 -16.673 8.854 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -13.628 -18.750 5.666 1.00 8.50 H new ATOM 0 HZ PHE A 31 -12.694 -18.752 7.929 1.00 8.62 H new ATOM 463 N SER A 32 -14.772 -11.588 3.872 1.00 7.60 N ATOM 464 CA SER A 32 -14.726 -10.300 3.165 1.00 8.12 C ATOM 465 C SER A 32 -13.625 -10.315 2.097 1.00 8.57 C ATOM 466 O SER A 32 -13.838 -9.875 0.969 1.00 9.15 O ATOM 467 CB SER A 32 -14.536 -9.141 4.153 1.00 8.65 C ATOM 468 OG SER A 32 -14.745 -7.889 3.527 1.00 9.33 O ATOM 0 H SER A 32 -15.580 -12.162 3.629 1.00 7.60 H new ATOM 0 HA SER A 32 -15.680 -10.146 2.661 1.00 8.12 H new ATOM 0 HB2 SER A 32 -15.230 -9.253 4.986 1.00 8.65 H new ATOM 0 HB3 SER A 32 -13.530 -9.178 4.570 1.00 8.65 H new ATOM 0 HG SER A 32 -14.618 -7.171 4.182 1.00 9.33 H new ATOM 474 N ASP A 33 -12.461 -10.830 2.466 1.00 8.53 N ATOM 475 CA ASP A 33 -11.384 -11.125 1.524 1.00 9.12 C ATOM 476 C ASP A 33 -10.291 -11.899 2.234 1.00 9.48 C ATOM 477 O ASP A 33 -10.178 -13.111 2.061 1.00 10.03 O ATOM 478 CB ASP A 33 -10.778 -9.864 0.895 1.00 9.83 C ATOM 479 CG ASP A 33 -9.817 -10.191 -0.235 1.00 10.39 C ATOM 480 OD1 ASP A 33 -10.277 -10.326 -1.385 1.00 10.68 O ATOM 481 OD2 ASP A 33 -8.599 -10.323 0.021 1.00 10.73 O ATOM 0 H ASP A 33 -12.233 -11.058 3.434 1.00 8.53 H new ATOM 0 HA ASP A 33 -11.819 -11.714 0.717 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -11.578 -9.228 0.516 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -10.254 -9.294 1.662 1.00 9.83 H new ATOM 486 N PHE A 34 -9.531 -11.190 3.075 1.00 9.37 N ATOM 487 CA PHE A 34 -8.368 -11.742 3.749 1.00 9.94 C ATOM 488 C PHE A 34 -7.523 -12.571 2.796 1.00 9.93 C ATOM 489 O PHE A 34 -7.615 -13.797 2.778 1.00 10.33 O ATOM 490 CB PHE A 34 -8.761 -12.570 4.977 1.00 9.89 C ATOM 491 CG PHE A 34 -9.322 -11.742 6.103 1.00 10.10 C ATOM 492 CD1 PHE A 34 -8.670 -10.599 6.545 1.00 10.53 C ATOM 493 CD2 PHE A 34 -10.509 -12.109 6.715 1.00 10.09 C ATOM 494 CE1 PHE A 34 -9.196 -9.840 7.575 1.00 10.95 C ATOM 495 CE2 PHE A 34 -11.039 -11.354 7.744 1.00 10.50 C ATOM 496 CZ PHE A 34 -10.384 -10.219 8.174 1.00 10.92 C ATOM 0 H PHE A 34 -9.713 -10.213 3.303 1.00 9.37 H new ATOM 0 HA PHE A 34 -7.770 -10.899 4.095 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -9.499 -13.316 4.682 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -7.886 -13.112 5.336 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -7.743 -10.299 6.080 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -11.027 -12.997 6.384 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -8.680 -8.953 7.911 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -11.966 -11.653 8.211 1.00 10.50 H new ATOM 0 HZ PHE A 34 -10.798 -9.627 8.977 1.00 10.92 H new ATOM 506 N SER A 35 -6.707 -11.891 1.995 1.00 9.65 N ATOM 507 CA SER A 35 -5.788 -12.559 1.079 1.00 9.74 C ATOM 508 C SER A 35 -4.813 -13.437 1.853 1.00 9.44 C ATOM 509 O SER A 35 -4.119 -14.284 1.288 1.00 9.50 O ATOM 510 CB SER A 35 -5.019 -11.515 0.289 1.00 10.04 C ATOM 511 OG SER A 35 -5.869 -10.453 -0.126 1.00 10.16 O ATOM 0 H SER A 35 -6.664 -10.872 1.962 1.00 9.65 H new ATOM 0 HA SER A 35 -6.360 -13.189 0.398 1.00 9.74 H new ATOM 0 HB2 SER A 35 -4.208 -11.118 0.900 1.00 10.04 H new ATOM 0 HB3 SER A 35 -4.562 -11.980 -0.584 1.00 10.04 H new ATOM 0 HG SER A 35 -6.803 -10.746 -0.084 1.00 10.16 H new ATOM 517 N ASN A 36 -4.769 -13.206 3.152 1.00 9.30 N ATOM 518 CA ASN A 36 -3.972 -14.010 4.062 1.00 9.24 C ATOM 519 C ASN A 36 -4.605 -15.377 4.262 1.00 8.77 C ATOM 520 O ASN A 36 -3.915 -16.344 4.563 1.00 8.94 O ATOM 521 CB ASN A 36 -3.832 -13.297 5.409 1.00 9.46 C ATOM 522 CG ASN A 36 -2.787 -12.197 5.377 1.00 10.11 C ATOM 523 OD1 ASN A 36 -2.570 -11.560 4.351 1.00 10.51 O ATOM 524 ND2 ASN A 36 -2.108 -11.989 6.494 1.00 10.41 N ATOM 0 H ASN A 36 -5.286 -12.454 3.608 1.00 9.30 H new ATOM 0 HA ASN A 36 -2.982 -14.146 3.626 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -4.794 -12.872 5.693 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -3.566 -14.024 6.176 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -1.376 -11.279 6.521 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -2.317 -12.539 7.328 1.00 10.41 H new ATOM 531 N ASN A 37 -5.933 -15.421 4.094 1.00 8.43 N ATOM 532 CA ASN A 37 -6.753 -16.634 4.260 1.00 8.29 C ATOM 533 C ASN A 37 -6.384 -17.448 5.504 1.00 7.88 C ATOM 534 O ASN A 37 -6.677 -18.639 5.598 1.00 7.92 O ATOM 535 CB ASN A 37 -6.715 -17.518 2.998 1.00 8.59 C ATOM 536 CG ASN A 37 -5.378 -18.207 2.749 1.00 9.45 C ATOM 537 OD1 ASN A 37 -4.507 -17.669 2.072 1.00 9.82 O ATOM 538 ND2 ASN A 37 -5.221 -19.417 3.267 1.00 10.00 N ATOM 0 H ASN A 37 -6.480 -14.601 3.834 1.00 8.43 H new ATOM 0 HA ASN A 37 -7.775 -16.284 4.408 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -7.492 -18.278 3.079 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -6.960 -16.903 2.132 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -4.355 -19.931 3.108 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -5.966 -19.834 3.825 1.00 10.00 H new ATOM 545 N MET A 38 -5.800 -16.773 6.488 1.00 7.75 N ATOM 546 CA MET A 38 -5.369 -17.415 7.728 1.00 7.70 C ATOM 547 C MET A 38 -6.515 -17.517 8.730 1.00 7.11 C ATOM 548 O MET A 38 -6.291 -17.512 9.940 1.00 7.09 O ATOM 549 CB MET A 38 -4.215 -16.623 8.349 1.00 8.48 C ATOM 550 CG MET A 38 -2.994 -16.524 7.450 1.00 9.45 C ATOM 551 SD MET A 38 -1.704 -15.468 8.140 1.00 10.41 S ATOM 552 CE MET A 38 -1.248 -16.406 9.597 1.00 10.82 C ATOM 0 H MET A 38 -5.612 -15.771 6.451 1.00 7.75 H new ATOM 0 HA MET A 38 -5.037 -18.425 7.485 1.00 7.70 H new ATOM 0 HB2 MET A 38 -4.562 -15.618 8.589 1.00 8.48 H new ATOM 0 HB3 MET A 38 -3.927 -17.093 9.289 1.00 8.48 H new ATOM 0 HG2 MET A 38 -2.590 -17.522 7.283 1.00 9.45 H new ATOM 0 HG3 MET A 38 -3.295 -16.135 6.477 1.00 9.45 H new ATOM 0 HE1 MET A 38 -0.345 -15.981 10.035 1.00 10.82 H new ATOM 0 HE2 MET A 38 -2.059 -16.365 10.324 1.00 10.82 H new ATOM 0 HE3 MET A 38 -1.062 -17.443 9.319 1.00 10.82 H new ATOM 562 N GLY A 39 -7.734 -17.632 8.222 1.00 6.94 N ATOM 563 CA GLY A 39 -8.890 -17.757 9.088 1.00 6.72 C ATOM 564 C GLY A 39 -9.185 -16.490 9.860 1.00 6.82 C ATOM 565 O GLY A 39 -9.676 -16.548 10.988 1.00 7.22 O ATOM 0 H GLY A 39 -7.944 -17.641 7.224 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -9.761 -18.022 8.488 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -8.726 -18.575 9.790 1.00 6.72 H new ATOM 569 N SER A 40 -8.867 -15.349 9.248 1.00 6.70 N ATOM 570 CA SER A 40 -9.112 -14.026 9.843 1.00 7.03 C ATOM 571 C SER A 40 -8.141 -13.708 10.978 1.00 6.75 C ATOM 572 O SER A 40 -7.537 -12.634 10.996 1.00 7.15 O ATOM 573 CB SER A 40 -10.553 -13.904 10.358 1.00 7.71 C ATOM 574 OG SER A 40 -10.748 -12.682 11.044 1.00 7.71 O ATOM 0 H SER A 40 -8.432 -15.311 8.326 1.00 6.70 H new ATOM 0 HA SER A 40 -8.951 -13.302 9.045 1.00 7.03 H new ATOM 0 HB2 SER A 40 -11.248 -13.969 9.521 1.00 7.71 H new ATOM 0 HB3 SER A 40 -10.776 -14.738 11.024 1.00 7.71 H new ATOM 0 HG SER A 40 -10.867 -11.958 10.395 1.00 7.71 H new ATOM 580 N ARG A 41 -7.999 -14.656 11.902 1.00 6.32 N ATOM 581 CA ARG A 41 -7.276 -14.460 13.162 1.00 6.15 C ATOM 582 C ARG A 41 -8.127 -13.645 14.131 1.00 6.66 C ATOM 583 O ARG A 41 -7.638 -13.164 15.152 1.00 6.86 O ATOM 584 CB ARG A 41 -5.901 -13.813 12.945 1.00 5.64 C ATOM 585 CG ARG A 41 -4.931 -14.702 12.176 1.00 5.83 C ATOM 586 CD ARG A 41 -3.699 -13.932 11.721 1.00 6.30 C ATOM 587 NE ARG A 41 -2.869 -13.477 12.835 1.00 6.60 N ATOM 588 CZ ARG A 41 -1.698 -12.858 12.684 1.00 7.29 C ATOM 589 NH1 ARG A 41 -1.217 -12.633 11.470 1.00 7.72 N ATOM 590 NH2 ARG A 41 -1.014 -12.456 13.745 1.00 7.82 N ATOM 0 H ARG A 41 -8.386 -15.594 11.798 1.00 6.32 H new ATOM 0 HA ARG A 41 -7.091 -15.441 13.599 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -6.030 -12.875 12.405 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -5.467 -13.566 13.914 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -4.626 -15.537 12.806 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -5.436 -15.126 11.308 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -3.102 -14.566 11.065 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -4.012 -13.070 11.132 1.00 6.30 H new ATOM 0 HE ARG A 41 -3.206 -13.643 13.783 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -1.743 -12.934 10.649 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -0.321 -12.159 11.356 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -1.383 -12.620 14.682 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -0.118 -11.983 13.625 1.00 7.82 H new ATOM 604 N LYS A 42 -9.414 -13.520 13.787 1.00 7.18 N ATOM 605 CA LYS A 42 -10.435 -12.947 14.670 1.00 7.95 C ATOM 606 C LYS A 42 -10.219 -11.451 14.888 1.00 7.64 C ATOM 607 O LYS A 42 -10.618 -10.903 15.916 1.00 7.95 O ATOM 608 CB LYS A 42 -10.467 -13.698 16.009 1.00 8.85 C ATOM 609 CG LYS A 42 -10.688 -15.198 15.855 1.00 9.40 C ATOM 610 CD LYS A 42 -11.857 -15.499 14.931 1.00 8.95 C ATOM 611 CE LYS A 42 -12.150 -16.986 14.848 1.00 9.61 C ATOM 612 NZ LYS A 42 -12.620 -17.539 16.145 1.00 9.98 N ATOM 0 H LYS A 42 -9.778 -13.816 12.881 1.00 7.18 H new ATOM 0 HA LYS A 42 -11.402 -13.065 14.181 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -9.527 -13.529 16.535 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -11.260 -13.283 16.631 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -9.783 -15.661 15.461 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -10.873 -15.642 16.833 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -12.744 -14.974 15.286 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -11.638 -15.117 13.934 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -12.907 -17.163 14.084 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -11.250 -17.515 14.534 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -12.999 -18.496 15.997 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -11.824 -17.581 16.813 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -13.366 -16.928 16.533 1.00 9.98 H new ATOM 626 N ASN A 43 -9.629 -10.799 13.885 1.00 7.18 N ATOM 627 CA ASN A 43 -9.371 -9.356 13.920 1.00 6.90 C ATOM 628 C ASN A 43 -8.517 -8.974 15.128 1.00 6.59 C ATOM 629 O ASN A 43 -9.034 -8.597 16.183 1.00 7.32 O ATOM 630 CB ASN A 43 -10.680 -8.556 13.926 1.00 7.86 C ATOM 631 CG ASN A 43 -11.401 -8.557 12.589 1.00 7.89 C ATOM 632 OD1 ASN A 43 -11.278 -9.490 11.795 1.00 7.84 O ATOM 633 ND2 ASN A 43 -12.168 -7.506 12.336 1.00 8.26 N ATOM 0 H ASN A 43 -9.317 -11.254 13.027 1.00 7.18 H new ATOM 0 HA ASN A 43 -8.818 -9.106 13.014 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -11.343 -8.967 14.687 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -10.465 -7.526 14.212 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -12.683 -7.450 11.457 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -12.243 -6.753 13.020 1.00 8.26 H new ATOM 640 N PRO A 44 -7.187 -9.075 14.991 1.00 5.79 N ATOM 641 CA PRO A 44 -6.247 -8.745 16.068 1.00 5.83 C ATOM 642 C PRO A 44 -6.033 -7.236 16.211 1.00 5.83 C ATOM 643 O PRO A 44 -4.896 -6.766 16.235 1.00 6.26 O ATOM 644 CB PRO A 44 -4.960 -9.437 15.612 1.00 5.35 C ATOM 645 CG PRO A 44 -5.033 -9.429 14.118 1.00 4.82 C ATOM 646 CD PRO A 44 -6.495 -9.531 13.769 1.00 5.18 C ATOM 0 HA PRO A 44 -6.602 -9.067 17.047 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -4.077 -8.906 15.968 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -4.898 -10.454 16.000 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -4.598 -8.516 13.712 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -4.473 -10.263 13.696 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -6.745 -8.906 12.912 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -6.773 -10.553 13.510 1.00 5.18 H new ATOM 654 N ASP A 45 -7.144 -6.503 16.325 1.00 5.59 N ATOM 655 CA ASP A 45 -7.149 -5.032 16.417 1.00 5.67 C ATOM 656 C ASP A 45 -6.819 -4.397 15.070 1.00 5.46 C ATOM 657 O ASP A 45 -5.973 -4.892 14.326 1.00 5.44 O ATOM 658 CB ASP A 45 -6.167 -4.519 17.482 1.00 6.26 C ATOM 659 CG ASP A 45 -6.828 -3.608 18.503 1.00 6.73 C ATOM 660 OD1 ASP A 45 -6.979 -2.399 18.209 1.00 7.06 O ATOM 661 OD2 ASP A 45 -7.218 -4.088 19.591 1.00 6.98 O ATOM 0 H ASP A 45 -8.077 -6.914 16.357 1.00 5.59 H new ATOM 0 HA ASP A 45 -8.157 -4.741 16.713 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -5.720 -5.369 17.997 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -5.356 -3.980 16.992 1.00 6.26 H new ATOM 666 N PRO A 46 -7.483 -3.282 14.733 1.00 5.77 N ATOM 667 CA PRO A 46 -7.244 -2.563 13.486 1.00 6.07 C ATOM 668 C PRO A 46 -6.112 -1.551 13.627 1.00 6.28 C ATOM 669 O PRO A 46 -6.161 -0.457 13.059 1.00 6.83 O ATOM 670 CB PRO A 46 -8.581 -1.866 13.250 1.00 6.80 C ATOM 671 CG PRO A 46 -9.127 -1.601 14.613 1.00 6.93 C ATOM 672 CD PRO A 46 -8.519 -2.623 15.543 1.00 6.33 C ATOM 0 HA PRO A 46 -6.936 -3.212 12.666 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -8.449 -0.940 12.691 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -9.257 -2.495 12.670 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -8.879 -0.590 14.937 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -10.214 -1.678 14.614 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -8.092 -2.151 16.428 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -9.265 -3.337 15.892 1.00 6.33 H new ATOM 680 N LEU A 47 -5.095 -1.951 14.389 1.00 6.19 N ATOM 681 CA LEU A 47 -3.906 -1.141 14.655 1.00 6.74 C ATOM 682 C LEU A 47 -4.254 0.054 15.536 1.00 6.79 C ATOM 683 O LEU A 47 -3.880 0.099 16.708 1.00 7.54 O ATOM 684 CB LEU A 47 -3.249 -0.677 13.348 1.00 7.04 C ATOM 685 CG LEU A 47 -2.969 -1.793 12.338 1.00 7.00 C ATOM 686 CD1 LEU A 47 -3.829 -1.620 11.099 1.00 6.92 C ATOM 687 CD2 LEU A 47 -1.500 -1.820 11.964 1.00 7.53 C ATOM 0 H LEU A 47 -5.073 -2.862 14.847 1.00 6.19 H new ATOM 0 HA LEU A 47 -3.189 -1.764 15.189 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -3.893 0.066 12.878 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -2.310 -0.179 13.587 1.00 7.04 H new ATOM 0 HG LEU A 47 -3.222 -2.746 12.803 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -3.616 -2.423 10.393 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -4.882 -1.654 11.379 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -3.608 -0.659 10.634 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -1.322 -2.620 11.245 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -1.220 -0.865 11.520 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -0.900 -1.995 12.857 1.00 7.53 H new ATOM 699 N ALA A 48 -4.976 1.008 14.960 1.00 6.28 N ATOM 700 CA ALA A 48 -5.437 2.193 15.665 1.00 6.64 C ATOM 701 C ALA A 48 -6.341 3.006 14.747 1.00 6.21 C ATOM 702 O ALA A 48 -7.559 3.030 14.915 1.00 6.37 O ATOM 703 CB ALA A 48 -4.260 3.031 16.147 1.00 7.26 C ATOM 0 H ALA A 48 -5.259 0.978 13.981 1.00 6.28 H new ATOM 0 HA ALA A 48 -6.003 1.886 16.544 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -4.631 3.912 16.671 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -3.644 2.438 16.824 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -3.661 3.343 15.291 1.00 7.26 H new ATOM 709 N THR A 49 -5.742 3.641 13.753 1.00 5.97 N ATOM 710 CA THR A 49 -6.483 4.405 12.762 1.00 5.78 C ATOM 711 C THR A 49 -5.962 4.078 11.373 1.00 5.51 C ATOM 712 O THR A 49 -6.718 3.666 10.499 1.00 5.78 O ATOM 713 CB THR A 49 -6.368 5.920 13.015 1.00 5.98 C ATOM 714 OG1 THR A 49 -4.994 6.263 13.260 1.00 6.42 O ATOM 715 CG2 THR A 49 -7.225 6.344 14.198 1.00 6.50 C ATOM 0 H THR A 49 -4.732 3.642 13.610 1.00 5.97 H new ATOM 0 HA THR A 49 -7.535 4.129 12.840 1.00 5.78 H new ATOM 0 HB THR A 49 -6.727 6.446 12.130 1.00 5.98 H new ATOM 0 HG1 THR A 49 -4.921 7.227 13.419 1.00 6.42 H new ATOM 0 HG21 THR A 49 -7.124 7.418 14.354 1.00 6.50 H new ATOM 0 HG22 THR A 49 -8.269 6.103 13.996 1.00 6.50 H new ATOM 0 HG23 THR A 49 -6.897 5.815 15.093 1.00 6.50 H new ATOM 723 N GLU A 50 -4.654 4.260 11.204 1.00 5.40 N ATOM 724 CA GLU A 50 -3.952 3.909 9.975 1.00 5.68 C ATOM 725 C GLU A 50 -4.459 4.704 8.770 1.00 5.52 C ATOM 726 O GLU A 50 -5.157 4.189 7.897 1.00 5.73 O ATOM 727 CB GLU A 50 -4.010 2.396 9.713 1.00 6.30 C ATOM 728 CG GLU A 50 -3.176 1.945 8.521 1.00 7.02 C ATOM 729 CD GLU A 50 -1.782 2.539 8.531 1.00 8.02 C ATOM 730 OE1 GLU A 50 -0.917 2.021 9.270 1.00 8.40 O ATOM 731 OE2 GLU A 50 -1.537 3.516 7.794 1.00 8.59 O ATOM 0 H GLU A 50 -4.049 4.658 11.922 1.00 5.40 H new ATOM 0 HA GLU A 50 -2.907 4.185 10.117 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -3.668 1.869 10.604 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -5.048 2.105 9.549 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -3.104 0.857 8.522 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -3.682 2.230 7.599 1.00 7.02 H new ATOM 738 N GLU A 51 -4.126 5.983 8.772 1.00 5.43 N ATOM 739 CA GLU A 51 -4.289 6.842 7.616 1.00 5.45 C ATOM 740 C GLU A 51 -3.339 8.010 7.751 1.00 5.48 C ATOM 741 O GLU A 51 -3.743 9.173 7.774 1.00 5.85 O ATOM 742 CB GLU A 51 -5.718 7.351 7.451 1.00 5.47 C ATOM 743 CG GLU A 51 -6.294 7.992 8.698 1.00 6.03 C ATOM 744 CD GLU A 51 -7.670 8.574 8.458 1.00 6.79 C ATOM 745 OE1 GLU A 51 -8.657 7.809 8.475 1.00 7.46 O ATOM 746 OE2 GLU A 51 -7.771 9.802 8.256 1.00 6.93 O ATOM 0 H GLU A 51 -3.731 6.457 9.584 1.00 5.43 H new ATOM 0 HA GLU A 51 -4.065 6.255 6.725 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -5.742 8.077 6.638 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -6.357 6.519 7.155 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -6.349 7.249 9.494 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -5.623 8.779 9.043 1.00 6.03 H new ATOM 753 N VAL A 52 -2.066 7.692 7.872 1.00 5.42 N ATOM 754 CA VAL A 52 -1.056 8.709 8.078 1.00 5.86 C ATOM 755 C VAL A 52 -0.142 8.829 6.862 1.00 6.11 C ATOM 756 O VAL A 52 0.963 8.297 6.854 1.00 6.55 O ATOM 757 CB VAL A 52 -0.202 8.424 9.337 1.00 6.43 C ATOM 758 CG1 VAL A 52 0.749 9.576 9.617 1.00 6.99 C ATOM 759 CG2 VAL A 52 -1.092 8.166 10.540 1.00 6.80 C ATOM 0 H VAL A 52 -1.707 6.738 7.831 1.00 5.42 H new ATOM 0 HA VAL A 52 -1.585 9.651 8.225 1.00 5.86 H new ATOM 0 HB VAL A 52 0.391 7.529 9.148 1.00 6.43 H new ATOM 0 HG11 VAL A 52 1.339 9.353 10.506 1.00 6.99 H new ATOM 0 HG12 VAL A 52 1.415 9.713 8.765 1.00 6.99 H new ATOM 0 HG13 VAL A 52 0.176 10.489 9.781 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -0.473 7.968 11.415 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -1.714 9.041 10.727 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -1.729 7.304 10.343 1.00 6.80 H new ATOM 769 N PRO A 53 -0.618 9.483 5.788 1.00 6.09 N ATOM 770 CA PRO A 53 0.231 9.870 4.680 1.00 6.51 C ATOM 771 C PRO A 53 0.838 11.244 4.950 1.00 6.99 C ATOM 772 O PRO A 53 1.973 11.529 4.578 1.00 7.85 O ATOM 773 CB PRO A 53 -0.729 9.903 3.483 1.00 6.60 C ATOM 774 CG PRO A 53 -2.121 9.914 4.050 1.00 6.37 C ATOM 775 CD PRO A 53 -2.010 9.870 5.551 1.00 6.00 C ATOM 0 HA PRO A 53 1.070 9.195 4.513 1.00 6.51 H new ATOM 0 HB2 PRO A 53 -0.553 10.787 2.870 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -0.579 9.035 2.842 1.00 6.60 H new ATOM 0 HG2 PRO A 53 -2.655 10.810 3.733 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -2.689 9.058 3.684 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -2.237 10.838 5.997 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -2.704 9.149 5.982 1.00 6.00 H new ATOM 783 N ASN A 54 0.058 12.090 5.616 1.00 6.65 N ATOM 784 CA ASN A 54 0.541 13.391 6.060 1.00 7.32 C ATOM 785 C ASN A 54 -0.073 13.719 7.419 1.00 7.87 C ATOM 786 O ASN A 54 0.030 14.839 7.907 1.00 8.62 O ATOM 787 CB ASN A 54 0.187 14.472 5.033 1.00 7.53 C ATOM 788 CG ASN A 54 1.101 15.683 5.116 1.00 7.80 C ATOM 789 OD1 ASN A 54 0.721 16.676 5.906 1.00 7.76 O flip ATOM 790 ND2 ASN A 54 2.148 15.723 4.471 1.00 8.37 N flip ATOM 0 H ASN A 54 -0.913 11.896 5.860 1.00 6.65 H new ATOM 0 HA ASN A 54 1.626 13.360 6.155 1.00 7.32 H new ATOM 0 HB2 ASN A 54 0.244 14.047 4.031 1.00 7.53 H new ATOM 0 HB3 ASN A 54 -0.844 14.789 5.187 1.00 7.53 H new ATOM 0 HD21 ASN A 54 2.409 14.939 3.873 1.00 8.37 H new ATOM 0 HD22 ASN A 54 2.755 16.540 4.535 1.00 8.37 H new ATOM 797 N GLN A 55 -0.717 12.709 8.016 1.00 7.71 N ATOM 798 CA GLN A 55 -1.375 12.821 9.324 1.00 8.46 C ATOM 799 C GLN A 55 -2.582 13.778 9.309 1.00 8.71 C ATOM 800 O GLN A 55 -3.327 13.851 10.281 1.00 9.31 O ATOM 801 CB GLN A 55 -0.362 13.239 10.397 1.00 9.37 C ATOM 802 CG GLN A 55 -0.883 13.140 11.821 1.00 9.49 C ATOM 803 CD GLN A 55 -1.301 11.730 12.190 1.00 9.90 C ATOM 804 OE1 GLN A 55 -0.507 10.948 12.712 1.00 10.49 O ATOM 805 NE2 GLN A 55 -2.547 11.391 11.897 1.00 9.79 N ATOM 0 H GLN A 55 -0.797 11.781 7.600 1.00 7.71 H new ATOM 0 HA GLN A 55 -1.768 11.834 9.567 1.00 8.46 H new ATOM 0 HB2 GLN A 55 0.527 12.615 10.304 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -0.052 14.266 10.207 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -0.111 13.479 12.511 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -1.734 13.811 11.941 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -3.172 12.071 11.464 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -2.882 10.450 12.104 1.00 9.79 H new ATOM 814 N GLU A 56 -2.801 14.474 8.203 1.00 8.44 N ATOM 815 CA GLU A 56 -3.873 15.465 8.116 1.00 8.86 C ATOM 816 C GLU A 56 -5.153 14.851 7.542 1.00 8.25 C ATOM 817 O GLU A 56 -5.866 15.499 6.781 1.00 8.21 O ATOM 818 CB GLU A 56 -3.422 16.635 7.237 1.00 9.28 C ATOM 819 CG GLU A 56 -2.117 17.282 7.684 1.00 10.30 C ATOM 820 CD GLU A 56 -2.194 17.894 9.072 1.00 10.82 C ATOM 821 OE1 GLU A 56 -2.751 19.002 9.207 1.00 11.15 O ATOM 822 OE2 GLU A 56 -1.682 17.276 10.027 1.00 11.07 O ATOM 0 H GLU A 56 -2.251 14.373 7.350 1.00 8.44 H new ATOM 0 HA GLU A 56 -4.090 15.821 9.123 1.00 8.86 H new ATOM 0 HB2 GLU A 56 -3.308 16.282 6.212 1.00 9.28 H new ATOM 0 HB3 GLU A 56 -4.206 17.392 7.228 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -1.325 16.534 7.668 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -1.839 18.056 6.968 1.00 10.30 H new ATOM 829 N GLN A 57 -5.449 13.612 7.947 1.00 8.02 N ATOM 830 CA GLN A 57 -6.606 12.865 7.460 1.00 7.71 C ATOM 831 C GLN A 57 -6.647 12.780 5.934 1.00 6.84 C ATOM 832 O GLN A 57 -7.217 13.642 5.262 1.00 6.77 O ATOM 833 CB GLN A 57 -7.906 13.480 7.971 1.00 8.64 C ATOM 834 CG GLN A 57 -8.183 13.254 9.452 1.00 9.62 C ATOM 835 CD GLN A 57 -7.220 13.987 10.368 1.00 10.46 C ATOM 836 OE1 GLN A 57 -6.176 13.455 10.747 1.00 10.72 O ATOM 837 NE2 GLN A 57 -7.568 15.207 10.743 1.00 11.09 N ATOM 0 H GLN A 57 -4.887 13.099 8.626 1.00 8.02 H new ATOM 0 HA GLN A 57 -6.504 11.852 7.849 1.00 7.71 H new ATOM 0 HB2 GLN A 57 -7.883 14.553 7.780 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -8.736 13.071 7.394 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -9.200 13.575 9.676 1.00 9.62 H new ATOM 0 HG3 GLN A 57 -8.132 12.186 9.664 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -8.441 15.614 10.408 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -6.963 15.741 11.367 1.00 11.09 H new ATOM 846 N ILE A 58 -6.028 11.741 5.386 1.00 6.43 N ATOM 847 CA ILE A 58 -6.064 11.508 3.945 1.00 5.79 C ATOM 848 C ILE A 58 -6.340 10.032 3.667 1.00 5.74 C ATOM 849 O ILE A 58 -5.417 9.220 3.587 1.00 5.48 O ATOM 850 CB ILE A 58 -4.754 11.918 3.215 1.00 5.36 C ATOM 851 CG1 ILE A 58 -4.319 13.350 3.572 1.00 5.76 C ATOM 852 CG2 ILE A 58 -4.929 11.777 1.708 1.00 5.36 C ATOM 853 CD1 ILE A 58 -3.426 13.438 4.797 1.00 6.29 C ATOM 0 H ILE A 58 -5.497 11.048 5.914 1.00 6.43 H new ATOM 0 HA ILE A 58 -6.862 12.140 3.555 1.00 5.79 H new ATOM 0 HB ILE A 58 -3.965 11.246 3.551 1.00 5.36 H new ATOM 0 HG12 ILE A 58 -3.793 13.782 2.720 1.00 5.76 H new ATOM 0 HG13 ILE A 58 -5.208 13.958 3.739 1.00 5.76 H new ATOM 0 HG21 ILE A 58 -4.006 12.067 1.206 1.00 5.36 H new ATOM 0 HG22 ILE A 58 -5.165 10.741 1.464 1.00 5.36 H new ATOM 0 HG23 ILE A 58 -5.741 12.422 1.374 1.00 5.36 H new ATOM 0 HD11 ILE A 58 -3.163 14.480 4.982 1.00 6.29 H new ATOM 0 HD12 ILE A 58 -3.955 13.038 5.662 1.00 6.29 H new ATOM 0 HD13 ILE A 58 -2.518 12.860 4.628 1.00 6.29 H new ATOM 865 N PRO A 59 -7.622 9.662 3.555 1.00 6.40 N ATOM 866 CA PRO A 59 -8.035 8.279 3.321 1.00 6.85 C ATOM 867 C PRO A 59 -8.090 7.905 1.838 1.00 6.63 C ATOM 868 O PRO A 59 -8.568 6.826 1.480 1.00 7.28 O ATOM 869 CB PRO A 59 -9.433 8.257 3.932 1.00 7.95 C ATOM 870 CG PRO A 59 -9.965 9.628 3.693 1.00 8.02 C ATOM 871 CD PRO A 59 -8.782 10.561 3.697 1.00 7.12 C ATOM 0 HA PRO A 59 -7.335 7.561 3.748 1.00 6.85 H new ATOM 0 HB2 PRO A 59 -10.060 7.500 3.461 1.00 7.95 H new ATOM 0 HB3 PRO A 59 -9.398 8.025 4.996 1.00 7.95 H new ATOM 0 HG2 PRO A 59 -10.493 9.677 2.741 1.00 8.02 H new ATOM 0 HG3 PRO A 59 -10.679 9.906 4.468 1.00 8.02 H new ATOM 0 HD2 PRO A 59 -8.835 11.277 2.877 1.00 7.12 H new ATOM 0 HD3 PRO A 59 -8.730 11.137 4.621 1.00 7.12 H new ATOM 879 N GLU A 60 -7.595 8.792 0.983 1.00 5.93 N ATOM 880 CA GLU A 60 -7.645 8.572 -0.460 1.00 5.88 C ATOM 881 C GLU A 60 -6.643 7.498 -0.881 1.00 5.80 C ATOM 882 O GLU A 60 -7.038 6.399 -1.268 1.00 5.92 O ATOM 883 CB GLU A 60 -7.354 9.874 -1.217 1.00 5.78 C ATOM 884 CG GLU A 60 -8.155 11.077 -0.726 1.00 5.71 C ATOM 885 CD GLU A 60 -9.650 10.860 -0.815 1.00 6.20 C ATOM 886 OE1 GLU A 60 -10.186 10.845 -1.943 1.00 6.44 O ATOM 887 OE2 GLU A 60 -10.294 10.705 0.242 1.00 6.61 O ATOM 0 H GLU A 60 -7.155 9.669 1.262 1.00 5.93 H new ATOM 0 HA GLU A 60 -8.650 8.233 -0.710 1.00 5.88 H new ATOM 0 HB2 GLU A 60 -6.291 10.100 -1.132 1.00 5.78 H new ATOM 0 HB3 GLU A 60 -7.563 9.720 -2.276 1.00 5.78 H new ATOM 0 HG2 GLU A 60 -7.884 11.291 0.308 1.00 5.71 H new ATOM 0 HG3 GLU A 60 -7.884 11.953 -1.314 1.00 5.71 H new ATOM 894 N GLU A 61 -5.351 7.836 -0.787 1.00 5.98 N ATOM 895 CA GLU A 61 -4.257 6.936 -1.174 1.00 6.40 C ATOM 896 C GLU A 61 -4.285 6.650 -2.675 1.00 6.67 C ATOM 897 O GLU A 61 -5.149 5.928 -3.171 1.00 7.45 O ATOM 898 CB GLU A 61 -4.322 5.626 -0.393 1.00 6.95 C ATOM 899 CG GLU A 61 -3.065 4.785 -0.536 1.00 7.52 C ATOM 900 CD GLU A 61 -3.156 3.437 0.152 1.00 8.17 C ATOM 901 OE1 GLU A 61 -3.603 3.381 1.313 1.00 8.72 O ATOM 902 OE2 GLU A 61 -2.750 2.429 -0.462 1.00 8.32 O ATOM 0 H GLU A 61 -5.034 8.742 -0.440 1.00 5.98 H new ATOM 0 HA GLU A 61 -3.320 7.439 -0.933 1.00 6.40 H new ATOM 0 HB2 GLU A 61 -4.487 5.846 0.662 1.00 6.95 H new ATOM 0 HB3 GLU A 61 -5.180 5.048 -0.736 1.00 6.95 H new ATOM 0 HG2 GLU A 61 -2.860 4.630 -1.595 1.00 7.52 H new ATOM 0 HG3 GLU A 61 -2.220 5.337 -0.125 1.00 7.52 H new ATOM 909 N GLY A 62 -3.335 7.215 -3.399 1.00 6.22 N ATOM 910 CA GLY A 62 -3.330 7.070 -4.838 1.00 6.69 C ATOM 911 C GLY A 62 -3.923 8.288 -5.499 1.00 6.92 C ATOM 912 O GLY A 62 -4.063 8.364 -6.718 1.00 7.40 O ATOM 0 H GLY A 62 -2.569 7.770 -3.018 1.00 6.22 H new ATOM 0 HA2 GLY A 62 -2.309 6.920 -5.190 1.00 6.69 H new ATOM 0 HA3 GLY A 62 -3.898 6.184 -5.121 1.00 6.69 H new ATOM 916 N PHE A 63 -4.225 9.273 -4.664 1.00 6.81 N ATOM 917 CA PHE A 63 -4.872 10.500 -5.097 1.00 7.27 C ATOM 918 C PHE A 63 -3.884 11.403 -5.819 1.00 6.90 C ATOM 919 O PHE A 63 -4.215 12.509 -6.234 1.00 7.34 O ATOM 920 CB PHE A 63 -5.472 11.217 -3.886 1.00 8.02 C ATOM 921 CG PHE A 63 -4.446 11.765 -2.930 1.00 7.85 C ATOM 922 CD1 PHE A 63 -3.794 10.925 -2.040 1.00 8.09 C ATOM 923 CD2 PHE A 63 -4.135 13.117 -2.914 1.00 7.70 C ATOM 924 CE1 PHE A 63 -2.857 11.418 -1.156 1.00 8.21 C ATOM 925 CE2 PHE A 63 -3.196 13.616 -2.029 1.00 7.74 C ATOM 926 CZ PHE A 63 -2.544 12.786 -1.174 1.00 8.00 C ATOM 0 H PHE A 63 -4.027 9.242 -3.664 1.00 6.81 H new ATOM 0 HA PHE A 63 -5.671 10.252 -5.796 1.00 7.27 H new ATOM 0 HB2 PHE A 63 -6.101 12.035 -4.236 1.00 8.02 H new ATOM 0 HB3 PHE A 63 -6.120 10.523 -3.350 1.00 8.02 H new ATOM 0 HD1 PHE A 63 -4.023 9.870 -2.039 1.00 8.09 H new ATOM 0 HD2 PHE A 63 -4.631 13.787 -3.600 1.00 7.70 H new ATOM 0 HE1 PHE A 63 -2.368 10.757 -0.456 1.00 8.21 H new ATOM 0 HE2 PHE A 63 -2.980 14.674 -2.018 1.00 7.74 H new ATOM 0 HZ PHE A 63 -1.787 13.177 -0.510 1.00 8.00 H new ATOM 936 N ILE A 64 -2.680 10.897 -5.987 1.00 6.31 N ATOM 937 CA ILE A 64 -1.636 11.609 -6.702 1.00 6.14 C ATOM 938 C ILE A 64 -1.877 11.536 -8.207 1.00 6.65 C ATOM 939 O ILE A 64 -1.039 11.947 -9.004 1.00 6.98 O ATOM 940 CB ILE A 64 -0.245 11.034 -6.372 1.00 5.61 C ATOM 941 CG1 ILE A 64 -0.203 9.534 -6.680 1.00 5.10 C ATOM 942 CG2 ILE A 64 0.107 11.305 -4.917 1.00 5.86 C ATOM 943 CD1 ILE A 64 1.145 8.889 -6.427 1.00 5.02 C ATOM 0 H ILE A 64 -2.396 9.983 -5.634 1.00 6.31 H new ATOM 0 HA ILE A 64 -1.665 12.651 -6.382 1.00 6.14 H new ATOM 0 HB ILE A 64 0.499 11.528 -6.997 1.00 5.61 H new ATOM 0 HG12 ILE A 64 -0.955 9.028 -6.075 1.00 5.10 H new ATOM 0 HG13 ILE A 64 -0.477 9.380 -7.724 1.00 5.10 H new ATOM 0 HG21 ILE A 64 1.092 10.893 -4.698 1.00 5.86 H new ATOM 0 HG22 ILE A 64 0.115 12.380 -4.739 1.00 5.86 H new ATOM 0 HG23 ILE A 64 -0.634 10.836 -4.270 1.00 5.86 H new ATOM 0 HD11 ILE A 64 1.092 7.828 -6.669 1.00 5.02 H new ATOM 0 HD12 ILE A 64 1.900 9.366 -7.052 1.00 5.02 H new ATOM 0 HD13 ILE A 64 1.414 9.009 -5.378 1.00 5.02 H new ATOM 955 N HIS A 65 -3.024 10.947 -8.575 1.00 6.99 N ATOM 956 CA HIS A 65 -3.473 10.823 -9.968 1.00 7.71 C ATOM 957 C HIS A 65 -2.689 9.735 -10.693 1.00 7.41 C ATOM 958 O HIS A 65 -3.027 9.351 -11.811 1.00 7.99 O ATOM 959 CB HIS A 65 -3.382 12.153 -10.736 1.00 8.57 C ATOM 960 CG HIS A 65 -4.268 13.236 -10.200 1.00 9.17 C ATOM 961 ND1 HIS A 65 -4.023 14.574 -10.410 1.00 9.64 N ATOM 962 CD2 HIS A 65 -5.406 13.176 -9.469 1.00 9.60 C ATOM 963 CE1 HIS A 65 -4.965 15.289 -9.831 1.00 10.31 C ATOM 964 NE2 HIS A 65 -5.821 14.464 -9.254 1.00 10.28 N ATOM 0 H HIS A 65 -3.674 10.538 -7.904 1.00 6.99 H new ATOM 0 HA HIS A 65 -4.526 10.541 -9.936 1.00 7.71 H new ATOM 0 HB2 HIS A 65 -2.349 12.501 -10.715 1.00 8.57 H new ATOM 0 HB3 HIS A 65 -3.637 11.974 -11.780 1.00 8.57 H new ATOM 0 HD2 HIS A 65 -5.896 12.279 -9.120 1.00 9.60 H new ATOM 0 HE1 HIS A 65 -5.027 16.367 -9.828 1.00 10.31 H new ATOM 0 HE2 HIS A 65 -6.654 14.741 -8.734 1.00 10.28 H new ATOM 973 N THR A 66 -1.639 9.242 -10.031 1.00 6.67 N ATOM 974 CA THR A 66 -0.812 8.140 -10.521 1.00 6.47 C ATOM 975 C THR A 66 -0.262 8.403 -11.925 1.00 6.60 C ATOM 976 O THR A 66 -0.003 7.471 -12.686 1.00 6.62 O ATOM 977 CB THR A 66 -1.569 6.788 -10.485 1.00 6.64 C ATOM 978 OG1 THR A 66 -2.778 6.855 -11.251 1.00 7.18 O ATOM 979 CG2 THR A 66 -1.891 6.388 -9.049 1.00 6.82 C ATOM 0 H THR A 66 -1.336 9.604 -9.127 1.00 6.67 H new ATOM 0 HA THR A 66 0.036 8.075 -9.839 1.00 6.47 H new ATOM 0 HB THR A 66 -0.918 6.033 -10.926 1.00 6.64 H new ATOM 0 HG1 THR A 66 -2.756 7.646 -11.829 1.00 7.18 H new ATOM 0 HG21 THR A 66 -2.422 5.436 -9.047 1.00 6.82 H new ATOM 0 HG22 THR A 66 -0.965 6.288 -8.483 1.00 6.82 H new ATOM 0 HG23 THR A 66 -2.516 7.154 -8.590 1.00 6.82 H new ATOM 987 N GLN A 67 -0.044 9.679 -12.248 1.00 6.89 N ATOM 988 CA GLN A 67 0.557 10.053 -13.524 1.00 7.37 C ATOM 989 C GLN A 67 2.020 9.621 -13.559 1.00 7.24 C ATOM 990 O GLN A 67 2.637 9.531 -14.621 1.00 7.66 O ATOM 991 CB GLN A 67 0.472 11.566 -13.735 1.00 8.01 C ATOM 992 CG GLN A 67 1.209 12.362 -12.666 1.00 8.35 C ATOM 993 CD GLN A 67 1.654 13.725 -13.151 1.00 9.02 C ATOM 994 OE1 GLN A 67 2.750 13.873 -13.691 1.00 9.58 O ATOM 995 NE2 GLN A 67 0.815 14.726 -12.956 1.00 9.24 N ATOM 0 H GLN A 67 -0.275 10.467 -11.643 1.00 6.89 H new ATOM 0 HA GLN A 67 0.008 9.551 -14.321 1.00 7.37 H new ATOM 0 HB2 GLN A 67 0.885 11.814 -14.713 1.00 8.01 H new ATOM 0 HB3 GLN A 67 -0.576 11.867 -13.746 1.00 8.01 H new ATOM 0 HG2 GLN A 67 0.560 12.484 -11.799 1.00 8.35 H new ATOM 0 HG3 GLN A 67 2.080 11.797 -12.335 1.00 8.35 H new ATOM 0 HE21 GLN A 67 -0.084 14.557 -12.504 1.00 9.24 H new ATOM 0 HE22 GLN A 67 1.066 15.668 -13.257 1.00 9.24 H new