USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 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 Set 1.1: A 37 ASN : amide:sc= -0.465 K(o=-0.62,f=-4!) USER MOD Set 1.2: A 38 MET CE :methyl 166:sc= -0.159 (180deg=-0.707) USER MOD Single : A 32 SER OG : rot 180:sc= 0.144 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.96! C(o=-2!,f=-2.5!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 128:sc= 1.24 (180deg=0.694) USER MOD Single : A 43 ASN : amide:sc= 0.632 K(o=0.63,f=0) USER MOD Single : A 49 THR OG1 : rot 160:sc= 1.32 USER MOD Single : A 54 ASN : amide:sc= 0.558 K(o=0.56,f=-0.13) USER MOD Single : A 55 GLN : amide:sc= 0.617 K(o=0.62,f=-0.35) USER MOD Single : A 57 GLN : amide:sc= -0.375 K(o=-0.38,f=-1.3) USER MOD Single : A 65 HIS : no HE2:sc= 0.645 K(o=0.64,f=-3.5!) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.159 USER MOD Single : A 67 GLN :FLIP amide:sc= -0.0569 F(o=-1.2!,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -23.028 11.676 -14.505 1.00 7.30 N ATOM 444 CA PHE A 31 -22.143 12.763 -14.907 1.00 7.33 C ATOM 445 C PHE A 31 -22.654 13.403 -16.180 1.00 7.51 C ATOM 446 O PHE A 31 -21.952 14.181 -16.819 1.00 7.81 O ATOM 447 CB PHE A 31 -20.723 12.241 -15.135 1.00 7.36 C ATOM 448 CG PHE A 31 -20.095 11.588 -13.933 1.00 7.57 C ATOM 449 CD1 PHE A 31 -19.488 12.356 -12.949 1.00 7.70 C ATOM 450 CD2 PHE A 31 -20.119 10.210 -13.780 1.00 7.97 C ATOM 451 CE1 PHE A 31 -18.918 11.761 -11.839 1.00 8.21 C ATOM 452 CE2 PHE A 31 -19.550 9.612 -12.673 1.00 8.50 C ATOM 453 CZ PHE A 31 -18.921 10.376 -11.722 1.00 8.62 C ATOM 0 HA PHE A 31 -22.125 13.505 -14.109 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -20.741 11.522 -15.954 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -20.092 13.071 -15.453 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -19.461 13.431 -13.052 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -20.588 9.597 -14.536 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -18.472 12.370 -11.066 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -19.600 8.540 -12.555 1.00 8.50 H new ATOM 0 HZ PHE A 31 -18.430 9.902 -10.885 1.00 8.62 H new ATOM 463 N SER A 32 -23.883 13.037 -16.529 1.00 7.60 N ATOM 464 CA SER A 32 -24.582 13.543 -17.690 1.00 8.12 C ATOM 465 C SER A 32 -23.727 13.488 -18.956 1.00 8.57 C ATOM 466 O SER A 32 -23.647 12.451 -19.612 1.00 9.15 O ATOM 467 CB SER A 32 -25.126 14.950 -17.432 1.00 8.65 C ATOM 468 OG SER A 32 -24.117 15.857 -17.022 1.00 9.33 O ATOM 0 H SER A 32 -24.429 12.362 -15.994 1.00 7.60 H new ATOM 0 HA SER A 32 -25.431 12.883 -17.867 1.00 8.12 H new ATOM 0 HB2 SER A 32 -25.599 15.325 -18.340 1.00 8.65 H new ATOM 0 HB3 SER A 32 -25.899 14.902 -16.666 1.00 8.65 H new ATOM 0 HG SER A 32 -24.513 16.741 -16.871 1.00 9.33 H new ATOM 474 N ASP A 33 -23.070 14.581 -19.279 1.00 8.53 N ATOM 475 CA ASP A 33 -22.323 14.659 -20.515 1.00 9.12 C ATOM 476 C ASP A 33 -21.030 15.427 -20.323 1.00 9.48 C ATOM 477 O ASP A 33 -20.518 16.050 -21.250 1.00 10.03 O ATOM 478 CB ASP A 33 -23.198 15.281 -21.604 1.00 9.83 C ATOM 479 CG ASP A 33 -23.715 16.668 -21.259 1.00 10.39 C ATOM 480 OD1 ASP A 33 -22.985 17.658 -21.467 1.00 10.73 O ATOM 481 OD2 ASP A 33 -24.875 16.777 -20.809 1.00 10.68 O ATOM 0 H ASP A 33 -23.038 15.424 -18.706 1.00 8.53 H new ATOM 0 HA ASP A 33 -22.047 13.653 -20.830 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -22.625 15.337 -22.529 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -24.047 14.624 -21.794 1.00 9.83 H new ATOM 486 N PHE A 34 -20.470 15.321 -19.119 1.00 9.37 N ATOM 487 CA PHE A 34 -19.188 15.948 -18.798 1.00 9.94 C ATOM 488 C PHE A 34 -18.017 15.120 -19.341 1.00 9.93 C ATOM 489 O PHE A 34 -16.954 15.048 -18.717 1.00 10.33 O ATOM 490 CB PHE A 34 -19.055 16.117 -17.278 1.00 9.89 C ATOM 491 CG PHE A 34 -20.087 17.029 -16.672 1.00 10.10 C ATOM 492 CD1 PHE A 34 -20.378 18.262 -17.246 1.00 10.53 C ATOM 493 CD2 PHE A 34 -20.762 16.654 -15.520 1.00 10.09 C ATOM 494 CE1 PHE A 34 -21.325 19.094 -16.686 1.00 10.95 C ATOM 495 CE2 PHE A 34 -21.711 17.485 -14.954 1.00 10.50 C ATOM 496 CZ PHE A 34 -21.992 18.705 -15.538 1.00 10.92 C ATOM 0 H PHE A 34 -20.887 14.804 -18.345 1.00 9.37 H new ATOM 0 HA PHE A 34 -19.158 16.928 -19.274 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -19.128 15.137 -16.806 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -18.063 16.507 -17.051 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -19.857 18.571 -18.140 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -20.544 15.702 -15.060 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -21.545 20.047 -17.143 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -22.231 17.181 -14.058 1.00 10.50 H new ATOM 0 HZ PHE A 34 -22.733 19.356 -15.098 1.00 10.92 H new ATOM 506 N SER A 35 -18.218 14.509 -20.512 1.00 9.65 N ATOM 507 CA SER A 35 -17.191 13.696 -21.163 1.00 9.74 C ATOM 508 C SER A 35 -16.780 12.504 -20.294 1.00 9.44 C ATOM 509 O SER A 35 -15.666 11.999 -20.404 1.00 9.50 O ATOM 510 CB SER A 35 -15.975 14.560 -21.490 1.00 10.04 C ATOM 511 OG SER A 35 -16.319 15.583 -22.412 1.00 10.16 O ATOM 0 H SER A 35 -19.094 14.564 -21.032 1.00 9.65 H new ATOM 0 HA SER A 35 -17.611 13.299 -22.087 1.00 9.74 H new ATOM 0 HB2 SER A 35 -15.582 15.005 -20.576 1.00 10.04 H new ATOM 0 HB3 SER A 35 -15.183 13.939 -21.908 1.00 10.04 H new ATOM 0 HG SER A 35 -15.528 16.127 -22.608 1.00 10.16 H new ATOM 517 N ASN A 36 -17.699 12.049 -19.450 1.00 9.30 N ATOM 518 CA ASN A 36 -17.449 10.921 -18.555 1.00 9.24 C ATOM 519 C ASN A 36 -17.423 9.602 -19.308 1.00 8.77 C ATOM 520 O ASN A 36 -16.864 8.617 -18.811 1.00 8.94 O ATOM 521 CB ASN A 36 -18.524 10.869 -17.469 1.00 9.46 C ATOM 522 CG ASN A 36 -19.918 10.643 -18.036 1.00 10.11 C ATOM 523 OD1 ASN A 36 -20.581 11.583 -18.467 1.00 10.51 O ATOM 524 ND2 ASN A 36 -20.385 9.399 -18.017 1.00 10.41 N ATOM 0 H ASN A 36 -18.634 12.448 -19.365 1.00 9.30 H new ATOM 0 HA ASN A 36 -16.470 11.070 -18.100 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -18.287 10.070 -16.767 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -18.512 11.802 -16.906 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -21.322 9.201 -18.368 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -19.806 8.643 -17.652 1.00 10.41 H new ATOM 531 N ASN A 37 -18.040 9.591 -20.493 1.00 8.43 N ATOM 532 CA ASN A 37 -18.140 8.395 -21.337 1.00 8.29 C ATOM 533 C ASN A 37 -19.038 7.351 -20.675 1.00 7.88 C ATOM 534 O ASN A 37 -20.135 7.069 -21.154 1.00 7.92 O ATOM 535 CB ASN A 37 -16.748 7.805 -21.618 1.00 8.59 C ATOM 536 CG ASN A 37 -16.752 6.703 -22.665 1.00 9.45 C ATOM 537 OD1 ASN A 37 -17.722 5.967 -22.822 1.00 9.82 O ATOM 538 ND2 ASN A 37 -15.648 6.582 -23.380 1.00 10.00 N ATOM 0 H ASN A 37 -18.486 10.415 -20.896 1.00 8.43 H new ATOM 0 HA ASN A 37 -18.585 8.685 -22.289 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -16.084 8.604 -21.947 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -16.336 7.410 -20.689 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -15.580 5.856 -24.094 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -14.864 7.214 -23.218 1.00 10.00 H new ATOM 545 N MET A 38 -18.578 6.816 -19.553 1.00 7.75 N ATOM 546 CA MET A 38 -19.316 5.788 -18.826 1.00 7.70 C ATOM 547 C MET A 38 -18.852 5.715 -17.374 1.00 7.11 C ATOM 548 O MET A 38 -19.380 4.936 -16.579 1.00 7.09 O ATOM 549 CB MET A 38 -19.157 4.417 -19.493 1.00 8.48 C ATOM 550 CG MET A 38 -17.721 3.915 -19.533 1.00 9.45 C ATOM 551 SD MET A 38 -17.580 2.275 -20.271 1.00 10.41 S ATOM 552 CE MET A 38 -18.208 2.590 -21.920 1.00 10.82 C ATOM 0 H MET A 38 -17.691 7.078 -19.122 1.00 7.75 H new ATOM 0 HA MET A 38 -20.371 6.063 -18.847 1.00 7.70 H new ATOM 0 HB2 MET A 38 -19.771 3.691 -18.960 1.00 8.48 H new ATOM 0 HB3 MET A 38 -19.541 4.472 -20.512 1.00 8.48 H new ATOM 0 HG2 MET A 38 -17.110 4.618 -20.099 1.00 9.45 H new ATOM 0 HG3 MET A 38 -17.321 3.889 -18.520 1.00 9.45 H new ATOM 0 HE1 MET A 38 -17.959 1.752 -22.571 1.00 10.82 H new ATOM 0 HE2 MET A 38 -19.291 2.709 -21.880 1.00 10.82 H new ATOM 0 HE3 MET A 38 -17.757 3.501 -22.313 1.00 10.82 H new ATOM 562 N GLY A 39 -17.851 6.527 -17.037 1.00 6.94 N ATOM 563 CA GLY A 39 -17.326 6.542 -15.689 1.00 6.72 C ATOM 564 C GLY A 39 -16.302 5.451 -15.468 1.00 6.82 C ATOM 565 O GLY A 39 -15.154 5.739 -15.139 1.00 7.22 O ATOM 0 H GLY A 39 -17.396 7.175 -17.679 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -16.872 7.512 -15.488 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -18.145 6.420 -14.980 1.00 6.72 H new ATOM 569 N SER A 40 -16.726 4.205 -15.671 1.00 6.70 N ATOM 570 CA SER A 40 -15.892 3.025 -15.458 1.00 7.03 C ATOM 571 C SER A 40 -15.590 2.816 -13.983 1.00 6.75 C ATOM 572 O SER A 40 -15.155 3.728 -13.278 1.00 7.15 O ATOM 573 CB SER A 40 -14.585 3.103 -16.243 1.00 7.71 C ATOM 574 OG SER A 40 -14.829 3.229 -17.634 1.00 7.71 O ATOM 0 H SER A 40 -17.669 3.985 -15.992 1.00 6.70 H new ATOM 0 HA SER A 40 -16.464 2.172 -15.825 1.00 7.03 H new ATOM 0 HB2 SER A 40 -13.999 3.954 -15.895 1.00 7.71 H new ATOM 0 HB3 SER A 40 -13.991 2.209 -16.055 1.00 7.71 H new ATOM 0 HG SER A 40 -13.975 3.279 -18.113 1.00 7.71 H new ATOM 580 N ARG A 41 -15.817 1.608 -13.519 1.00 6.32 N ATOM 581 CA ARG A 41 -15.515 1.265 -12.147 1.00 6.15 C ATOM 582 C ARG A 41 -14.127 0.648 -12.053 1.00 6.66 C ATOM 583 O ARG A 41 -13.958 -0.565 -12.157 1.00 6.86 O ATOM 584 CB ARG A 41 -16.583 0.337 -11.545 1.00 5.64 C ATOM 585 CG ARG A 41 -17.411 -0.458 -12.555 1.00 5.83 C ATOM 586 CD ARG A 41 -16.580 -1.497 -13.295 1.00 6.30 C ATOM 587 NE ARG A 41 -17.373 -2.237 -14.282 1.00 6.60 N ATOM 588 CZ ARG A 41 -16.880 -3.181 -15.086 1.00 7.29 C ATOM 589 NH1 ARG A 41 -15.611 -3.553 -14.971 1.00 7.72 N ATOM 590 NH2 ARG A 41 -17.669 -3.775 -15.974 1.00 7.82 N ATOM 0 H ARG A 41 -16.210 0.846 -14.071 1.00 6.32 H new ATOM 0 HA ARG A 41 -15.525 2.182 -11.558 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -16.091 -0.365 -10.872 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -17.261 0.938 -10.939 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -18.232 -0.954 -12.038 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -17.857 0.228 -13.276 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -15.747 -1.004 -13.796 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -16.152 -2.196 -12.577 1.00 6.30 H new ATOM 0 HE ARG A 41 -18.366 -2.016 -14.359 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -15.014 -3.117 -14.268 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -15.233 -4.275 -15.585 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -18.652 -3.510 -16.041 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -17.292 -4.497 -16.589 1.00 7.82 H new ATOM 604 N LYS A 42 -13.134 1.508 -11.901 1.00 7.18 N ATOM 605 CA LYS A 42 -11.750 1.075 -11.780 1.00 7.95 C ATOM 606 C LYS A 42 -11.579 0.214 -10.532 1.00 7.64 C ATOM 607 O LYS A 42 -11.138 -0.932 -10.602 1.00 7.95 O ATOM 608 CB LYS A 42 -10.808 2.285 -11.694 1.00 8.85 C ATOM 609 CG LYS A 42 -10.912 3.274 -12.851 1.00 9.40 C ATOM 610 CD LYS A 42 -12.096 4.227 -12.699 1.00 8.95 C ATOM 611 CE LYS A 42 -12.022 5.340 -13.725 1.00 9.61 C ATOM 612 NZ LYS A 42 -13.114 6.339 -13.583 1.00 9.98 N ATOM 0 H LYS A 42 -13.262 2.519 -11.858 1.00 7.18 H new ATOM 0 HA LYS A 42 -11.497 0.492 -12.665 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -11.009 2.816 -10.764 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -9.782 1.923 -11.638 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -9.990 3.852 -12.915 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -11.009 2.724 -13.787 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -13.030 3.677 -12.818 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -12.102 4.651 -11.695 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -11.061 5.846 -13.634 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -12.061 4.907 -14.725 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -12.706 7.295 -13.538 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -13.753 6.273 -14.401 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -13.647 6.149 -12.711 1.00 9.98 H new ATOM 626 N ASN A 43 -11.969 0.799 -9.402 1.00 7.18 N ATOM 627 CA ASN A 43 -11.859 0.184 -8.076 1.00 6.90 C ATOM 628 C ASN A 43 -12.181 1.248 -7.029 1.00 6.59 C ATOM 629 O ASN A 43 -11.328 2.062 -6.678 1.00 7.32 O ATOM 630 CB ASN A 43 -10.458 -0.386 -7.825 1.00 7.86 C ATOM 631 CG ASN A 43 -10.485 -1.875 -7.512 1.00 7.89 C ATOM 632 OD1 ASN A 43 -10.576 -2.276 -6.352 1.00 7.84 O ATOM 633 ND2 ASN A 43 -10.423 -2.705 -8.543 1.00 8.26 N ATOM 0 H ASN A 43 -12.379 1.733 -9.379 1.00 7.18 H new ATOM 0 HA ASN A 43 -12.561 -0.648 -8.014 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -9.836 -0.213 -8.703 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -9.994 0.148 -6.996 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -10.450 -3.713 -8.389 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -10.348 -2.336 -9.491 1.00 8.26 H new ATOM 640 N PRO A 44 -13.430 1.290 -6.556 1.00 5.79 N ATOM 641 CA PRO A 44 -13.906 2.362 -5.691 1.00 5.83 C ATOM 642 C PRO A 44 -13.677 2.118 -4.203 1.00 5.83 C ATOM 643 O PRO A 44 -13.866 3.027 -3.396 1.00 6.26 O ATOM 644 CB PRO A 44 -15.395 2.387 -6.014 1.00 5.35 C ATOM 645 CG PRO A 44 -15.744 0.965 -6.318 1.00 4.82 C ATOM 646 CD PRO A 44 -14.490 0.311 -6.847 1.00 5.18 C ATOM 0 HA PRO A 44 -13.374 3.296 -5.872 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -15.976 2.766 -5.173 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -15.604 3.036 -6.864 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -16.098 0.454 -5.423 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -16.547 0.913 -7.053 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -14.299 -0.643 -6.355 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -14.565 0.109 -7.916 1.00 5.18 H new ATOM 654 N ASP A 45 -13.255 0.902 -3.857 1.00 5.59 N ATOM 655 CA ASP A 45 -13.102 0.487 -2.455 1.00 5.67 C ATOM 656 C ASP A 45 -14.330 0.880 -1.630 1.00 5.46 C ATOM 657 O ASP A 45 -14.254 1.740 -0.752 1.00 5.44 O ATOM 658 CB ASP A 45 -11.830 1.076 -1.831 1.00 6.26 C ATOM 659 CG ASP A 45 -10.570 0.476 -2.413 1.00 6.73 C ATOM 660 OD1 ASP A 45 -10.291 -0.708 -2.136 1.00 6.98 O ATOM 661 OD2 ASP A 45 -9.838 1.190 -3.137 1.00 7.06 O ATOM 0 H ASP A 45 -13.010 0.178 -4.533 1.00 5.59 H new ATOM 0 HA ASP A 45 -13.011 -0.599 -2.446 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -11.820 2.155 -1.985 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -11.845 0.907 -0.754 1.00 6.26 H new ATOM 666 N PRO A 46 -15.490 0.250 -1.903 1.00 5.77 N ATOM 667 CA PRO A 46 -16.771 0.638 -1.293 1.00 6.07 C ATOM 668 C PRO A 46 -16.862 0.283 0.189 1.00 6.28 C ATOM 669 O PRO A 46 -17.417 1.038 0.988 1.00 6.83 O ATOM 670 CB PRO A 46 -17.816 -0.162 -2.084 1.00 6.80 C ATOM 671 CG PRO A 46 -17.083 -0.756 -3.246 1.00 6.93 C ATOM 672 CD PRO A 46 -15.653 -0.887 -2.818 1.00 6.33 C ATOM 0 HA PRO A 46 -16.910 1.718 -1.336 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -18.263 -0.940 -1.465 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -18.628 0.482 -2.422 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -17.499 -1.727 -3.513 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -17.169 -0.119 -4.127 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -15.464 -1.838 -2.321 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -14.969 -0.828 -3.665 1.00 6.33 H new ATOM 680 N LEU A 47 -16.319 -0.869 0.546 1.00 6.19 N ATOM 681 CA LEU A 47 -16.393 -1.354 1.916 1.00 6.74 C ATOM 682 C LEU A 47 -15.045 -1.221 2.606 1.00 6.79 C ATOM 683 O LEU A 47 -14.959 -0.725 3.727 1.00 7.54 O ATOM 684 CB LEU A 47 -16.846 -2.814 1.933 1.00 7.04 C ATOM 685 CG LEU A 47 -18.218 -3.073 1.307 1.00 7.00 C ATOM 686 CD1 LEU A 47 -18.505 -4.563 1.248 1.00 6.92 C ATOM 687 CD2 LEU A 47 -19.307 -2.347 2.086 1.00 7.53 C ATOM 0 H LEU A 47 -15.821 -1.487 -0.094 1.00 6.19 H new ATOM 0 HA LEU A 47 -17.120 -0.748 2.456 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -16.104 -3.415 1.407 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -16.863 -3.161 2.966 1.00 7.04 H new ATOM 0 HG LEU A 47 -18.210 -2.686 0.288 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -19.485 -4.727 0.800 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -17.743 -5.057 0.645 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -18.493 -4.976 2.257 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -20.276 -2.543 1.626 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -19.316 -2.703 3.116 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -19.110 -1.275 2.074 1.00 7.53 H new ATOM 699 N ALA A 48 -14.003 -1.678 1.914 1.00 6.28 N ATOM 700 CA ALA A 48 -12.627 -1.635 2.402 1.00 6.64 C ATOM 701 C ALA A 48 -11.720 -2.276 1.356 1.00 6.21 C ATOM 702 O ALA A 48 -11.004 -1.590 0.640 1.00 6.37 O ATOM 703 CB ALA A 48 -12.483 -2.356 3.746 1.00 7.26 C ATOM 0 H ALA A 48 -14.092 -2.094 0.987 1.00 6.28 H new ATOM 0 HA ALA A 48 -12.341 -0.596 2.563 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -11.446 -2.303 4.078 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -13.125 -1.878 4.486 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -12.775 -3.400 3.632 1.00 7.26 H new ATOM 709 N THR A 49 -11.765 -3.596 1.282 1.00 5.97 N ATOM 710 CA THR A 49 -11.126 -4.337 0.202 1.00 5.78 C ATOM 711 C THR A 49 -12.124 -5.316 -0.414 1.00 5.51 C ATOM 712 O THR A 49 -11.800 -6.074 -1.327 1.00 5.78 O ATOM 713 CB THR A 49 -9.910 -5.119 0.721 1.00 5.98 C ATOM 714 OG1 THR A 49 -10.296 -5.861 1.886 1.00 6.42 O ATOM 715 CG2 THR A 49 -8.755 -4.190 1.059 1.00 6.50 C ATOM 0 H THR A 49 -12.243 -4.184 1.965 1.00 5.97 H new ATOM 0 HA THR A 49 -10.792 -3.623 -0.550 1.00 5.78 H new ATOM 0 HB THR A 49 -9.571 -5.797 -0.063 1.00 5.98 H new ATOM 0 HG1 THR A 49 -9.654 -6.585 2.040 1.00 6.42 H new ATOM 0 HG21 THR A 49 -7.911 -4.776 1.423 1.00 6.50 H new ATOM 0 HG22 THR A 49 -8.457 -3.641 0.166 1.00 6.50 H new ATOM 0 HG23 THR A 49 -9.068 -3.486 1.830 1.00 6.50 H new ATOM 723 N GLU A 50 -13.349 -5.273 0.121 1.00 5.40 N ATOM 724 CA GLU A 50 -14.443 -6.171 -0.263 1.00 5.68 C ATOM 725 C GLU A 50 -14.125 -7.645 -0.017 1.00 5.52 C ATOM 726 O GLU A 50 -14.876 -8.525 -0.444 1.00 5.73 O ATOM 727 CB GLU A 50 -14.886 -5.933 -1.702 1.00 6.30 C ATOM 728 CG GLU A 50 -15.577 -4.594 -1.885 1.00 7.02 C ATOM 729 CD GLU A 50 -16.373 -4.511 -3.171 1.00 8.02 C ATOM 730 OE1 GLU A 50 -17.542 -4.946 -3.178 1.00 8.40 O ATOM 731 OE2 GLU A 50 -15.840 -4.002 -4.175 1.00 8.59 O ATOM 0 H GLU A 50 -13.612 -4.603 0.844 1.00 5.40 H new ATOM 0 HA GLU A 50 -15.278 -5.924 0.393 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -14.017 -5.982 -2.359 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -15.562 -6.732 -2.007 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -16.242 -4.416 -1.040 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -14.829 -3.801 -1.875 1.00 7.02 H new ATOM 738 N GLU A 51 -13.025 -7.916 0.679 1.00 5.43 N ATOM 739 CA GLU A 51 -12.795 -9.240 1.233 1.00 5.45 C ATOM 740 C GLU A 51 -13.806 -9.449 2.340 1.00 5.48 C ATOM 741 O GLU A 51 -14.600 -10.387 2.320 1.00 5.85 O ATOM 742 CB GLU A 51 -11.380 -9.371 1.810 1.00 5.47 C ATOM 743 CG GLU A 51 -10.281 -8.926 0.861 1.00 6.03 C ATOM 744 CD GLU A 51 -8.925 -8.879 1.533 1.00 6.79 C ATOM 745 OE1 GLU A 51 -8.609 -7.849 2.163 1.00 6.93 O ATOM 746 OE2 GLU A 51 -8.173 -9.871 1.440 1.00 7.46 O ATOM 0 H GLU A 51 -12.286 -7.240 0.870 1.00 5.43 H new ATOM 0 HA GLU A 51 -12.900 -9.986 0.445 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -11.316 -8.782 2.725 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -11.207 -10.411 2.088 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -10.240 -9.608 0.012 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -10.523 -7.939 0.466 1.00 6.03 H new ATOM 753 N VAL A 52 -13.767 -8.511 3.284 1.00 5.42 N ATOM 754 CA VAL A 52 -14.706 -8.449 4.395 1.00 5.86 C ATOM 755 C VAL A 52 -14.847 -9.804 5.089 1.00 6.11 C ATOM 756 O VAL A 52 -15.847 -10.504 4.921 1.00 6.55 O ATOM 757 CB VAL A 52 -16.095 -7.933 3.945 1.00 6.43 C ATOM 758 CG1 VAL A 52 -17.003 -7.699 5.142 1.00 6.99 C ATOM 759 CG2 VAL A 52 -15.950 -6.649 3.142 1.00 6.80 C ATOM 0 H VAL A 52 -13.072 -7.764 3.296 1.00 5.42 H new ATOM 0 HA VAL A 52 -14.295 -7.738 5.111 1.00 5.86 H new ATOM 0 HB VAL A 52 -16.549 -8.697 3.313 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -17.972 -7.337 4.798 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -17.137 -8.634 5.685 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -16.552 -6.958 5.802 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -16.935 -6.300 2.833 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -15.471 -5.887 3.757 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -15.339 -6.839 2.259 1.00 6.80 H new ATOM 769 N PRO A 53 -13.826 -10.220 5.848 1.00 6.09 N ATOM 770 CA PRO A 53 -13.944 -11.392 6.703 1.00 6.51 C ATOM 771 C PRO A 53 -14.957 -11.110 7.801 1.00 6.99 C ATOM 772 O PRO A 53 -15.905 -11.866 8.004 1.00 7.85 O ATOM 773 CB PRO A 53 -12.538 -11.574 7.293 1.00 6.60 C ATOM 774 CG PRO A 53 -11.638 -10.733 6.443 1.00 6.37 C ATOM 775 CD PRO A 53 -12.489 -9.609 5.922 1.00 6.00 C ATOM 0 HA PRO A 53 -14.281 -12.283 6.173 1.00 6.51 H new ATOM 0 HB2 PRO A 53 -12.505 -11.255 8.335 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -12.235 -12.621 7.270 1.00 6.60 H new ATOM 0 HG2 PRO A 53 -10.799 -10.350 7.024 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -11.218 -11.316 5.624 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -12.474 -8.748 6.590 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -12.148 -9.262 4.946 1.00 6.00 H new ATOM 783 N ASN A 54 -14.724 -9.985 8.484 1.00 6.65 N ATOM 784 CA ASN A 54 -15.627 -9.432 9.514 1.00 7.32 C ATOM 785 C ASN A 54 -15.743 -10.327 10.751 1.00 7.87 C ATOM 786 O ASN A 54 -16.082 -9.867 11.842 1.00 8.62 O ATOM 787 CB ASN A 54 -17.013 -9.161 8.916 1.00 7.53 C ATOM 788 CG ASN A 54 -17.755 -8.017 9.596 1.00 7.80 C ATOM 789 OD1 ASN A 54 -18.513 -7.300 8.947 1.00 7.76 O ATOM 790 ND2 ASN A 54 -17.563 -7.836 10.894 1.00 8.37 N ATOM 0 H ASN A 54 -13.889 -9.418 8.338 1.00 6.65 H new ATOM 0 HA ASN A 54 -15.185 -8.494 9.849 1.00 7.32 H new ATOM 0 HB2 ASN A 54 -16.904 -8.934 7.856 1.00 7.53 H new ATOM 0 HB3 ASN A 54 -17.614 -10.067 8.988 1.00 7.53 H new ATOM 0 HD21 ASN A 54 -18.051 -7.085 11.382 1.00 8.37 H new ATOM 0 HD22 ASN A 54 -16.927 -8.448 11.406 1.00 8.37 H new ATOM 797 N GLN A 55 -15.431 -11.585 10.570 1.00 7.71 N ATOM 798 CA GLN A 55 -15.537 -12.588 11.623 1.00 8.46 C ATOM 799 C GLN A 55 -14.495 -12.325 12.703 1.00 8.71 C ATOM 800 O GLN A 55 -14.688 -12.650 13.872 1.00 9.31 O ATOM 801 CB GLN A 55 -15.345 -13.986 11.028 1.00 9.37 C ATOM 802 CG GLN A 55 -13.902 -14.291 10.634 1.00 9.49 C ATOM 803 CD GLN A 55 -13.777 -15.377 9.585 1.00 9.90 C ATOM 804 OE1 GLN A 55 -14.639 -16.245 9.453 1.00 10.49 O ATOM 805 NE2 GLN A 55 -12.667 -15.353 8.860 1.00 9.79 N ATOM 0 H GLN A 55 -15.092 -11.955 9.682 1.00 7.71 H new ATOM 0 HA GLN A 55 -16.527 -12.529 12.074 1.00 8.46 H new ATOM 0 HB2 GLN A 55 -15.680 -14.729 11.752 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -15.982 -14.088 10.149 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -13.436 -13.380 10.259 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -13.347 -14.590 11.523 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -11.980 -14.613 9.004 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -12.501 -16.074 8.158 1.00 9.79 H new ATOM 814 N GLU A 56 -13.394 -11.722 12.285 1.00 8.44 N ATOM 815 CA GLU A 56 -12.313 -11.364 13.183 1.00 8.86 C ATOM 816 C GLU A 56 -12.321 -9.857 13.400 1.00 8.25 C ATOM 817 O GLU A 56 -11.281 -9.239 13.639 1.00 8.21 O ATOM 818 CB GLU A 56 -10.988 -11.836 12.590 1.00 9.28 C ATOM 819 CG GLU A 56 -10.925 -13.348 12.438 1.00 10.30 C ATOM 820 CD GLU A 56 -10.060 -13.792 11.282 1.00 10.82 C ATOM 821 OE1 GLU A 56 -10.573 -13.842 10.139 1.00 11.07 O ATOM 822 OE2 GLU A 56 -8.872 -14.103 11.506 1.00 11.15 O ATOM 0 H GLU A 56 -13.226 -11.467 11.312 1.00 8.44 H new ATOM 0 HA GLU A 56 -12.444 -11.849 14.150 1.00 8.86 H new ATOM 0 HB2 GLU A 56 -10.843 -11.370 11.616 1.00 9.28 H new ATOM 0 HB3 GLU A 56 -10.169 -11.504 13.228 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -10.541 -13.784 13.360 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -11.934 -13.736 12.299 1.00 10.30 H new ATOM 829 N GLN A 57 -13.530 -9.293 13.310 1.00 8.02 N ATOM 830 CA GLN A 57 -13.783 -7.860 13.461 1.00 7.71 C ATOM 831 C GLN A 57 -13.208 -7.064 12.300 1.00 6.84 C ATOM 832 O GLN A 57 -13.945 -6.583 11.440 1.00 6.77 O ATOM 833 CB GLN A 57 -13.239 -7.313 14.787 1.00 8.64 C ATOM 834 CG GLN A 57 -13.762 -8.049 16.011 1.00 9.62 C ATOM 835 CD GLN A 57 -15.274 -8.202 16.014 1.00 10.46 C ATOM 836 OE1 GLN A 57 -16.007 -7.358 15.493 1.00 10.72 O ATOM 837 NE2 GLN A 57 -15.749 -9.294 16.590 1.00 11.09 N ATOM 0 H GLN A 57 -14.376 -9.833 13.126 1.00 8.02 H new ATOM 0 HA GLN A 57 -14.866 -7.741 13.464 1.00 7.71 H new ATOM 0 HB2 GLN A 57 -12.151 -7.372 14.775 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -13.500 -6.258 14.869 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -13.303 -9.036 16.057 1.00 9.62 H new ATOM 0 HG3 GLN A 57 -13.455 -7.512 16.909 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -15.109 -9.968 17.010 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -16.755 -9.462 16.614 1.00 11.09 H new ATOM 846 N ILE A 58 -11.887 -6.964 12.275 1.00 6.43 N ATOM 847 CA ILE A 58 -11.181 -6.133 11.312 1.00 5.79 C ATOM 848 C ILE A 58 -11.527 -4.656 11.535 1.00 5.74 C ATOM 849 O ILE A 58 -12.369 -4.081 10.843 1.00 5.48 O ATOM 850 CB ILE A 58 -11.472 -6.550 9.845 1.00 5.36 C ATOM 851 CG1 ILE A 58 -11.132 -8.032 9.629 1.00 5.76 C ATOM 852 CG2 ILE A 58 -10.693 -5.678 8.861 1.00 5.36 C ATOM 853 CD1 ILE A 58 -9.693 -8.390 9.945 1.00 6.29 C ATOM 0 H ILE A 58 -11.274 -7.458 12.923 1.00 6.43 H new ATOM 0 HA ILE A 58 -10.113 -6.280 11.475 1.00 5.79 H new ATOM 0 HB ILE A 58 -12.536 -6.404 9.659 1.00 5.36 H new ATOM 0 HG12 ILE A 58 -11.791 -8.639 10.250 1.00 5.76 H new ATOM 0 HG13 ILE A 58 -11.341 -8.294 8.592 1.00 5.76 H new ATOM 0 HG21 ILE A 58 -10.916 -5.992 7.841 1.00 5.36 H new ATOM 0 HG22 ILE A 58 -10.982 -4.635 8.991 1.00 5.36 H new ATOM 0 HG23 ILE A 58 -9.624 -5.784 9.048 1.00 5.36 H new ATOM 0 HD11 ILE A 58 -9.535 -9.454 9.767 1.00 6.29 H new ATOM 0 HD12 ILE A 58 -9.025 -7.812 9.306 1.00 6.29 H new ATOM 0 HD13 ILE A 58 -9.482 -8.162 10.990 1.00 6.29 H new ATOM 865 N PRO A 59 -10.904 -4.036 12.552 1.00 6.40 N ATOM 866 CA PRO A 59 -11.092 -2.626 12.867 1.00 6.85 C ATOM 867 C PRO A 59 -10.055 -1.752 12.170 1.00 6.63 C ATOM 868 O PRO A 59 -10.027 -0.532 12.336 1.00 7.28 O ATOM 869 CB PRO A 59 -10.902 -2.606 14.381 1.00 7.95 C ATOM 870 CG PRO A 59 -9.924 -3.701 14.666 1.00 8.02 C ATOM 871 CD PRO A 59 -9.973 -4.669 13.504 1.00 7.12 C ATOM 0 HA PRO A 59 -12.054 -2.233 12.538 1.00 6.85 H new ATOM 0 HB2 PRO A 59 -10.523 -1.641 14.718 1.00 7.95 H new ATOM 0 HB3 PRO A 59 -11.846 -2.776 14.899 1.00 7.95 H new ATOM 0 HG2 PRO A 59 -8.919 -3.296 14.785 1.00 8.02 H new ATOM 0 HG3 PRO A 59 -10.176 -4.207 15.598 1.00 8.02 H new ATOM 0 HD2 PRO A 59 -8.987 -4.813 13.062 1.00 7.12 H new ATOM 0 HD3 PRO A 59 -10.328 -5.651 13.817 1.00 7.12 H new ATOM 879 N GLU A 60 -9.206 -2.395 11.391 1.00 5.93 N ATOM 880 CA GLU A 60 -8.145 -1.709 10.687 1.00 5.88 C ATOM 881 C GLU A 60 -8.571 -1.364 9.264 1.00 5.80 C ATOM 882 O GLU A 60 -8.492 -2.185 8.357 1.00 5.92 O ATOM 883 CB GLU A 60 -6.880 -2.564 10.697 1.00 5.78 C ATOM 884 CG GLU A 60 -7.134 -4.031 10.373 1.00 5.71 C ATOM 885 CD GLU A 60 -5.901 -4.883 10.549 1.00 6.20 C ATOM 886 OE1 GLU A 60 -5.660 -5.359 11.672 1.00 6.61 O ATOM 887 OE2 GLU A 60 -5.170 -5.085 9.555 1.00 6.44 O ATOM 0 H GLU A 60 -9.234 -3.402 11.230 1.00 5.93 H new ATOM 0 HA GLU A 60 -7.931 -0.770 11.198 1.00 5.88 H new ATOM 0 HB2 GLU A 60 -6.171 -2.158 9.975 1.00 5.78 H new ATOM 0 HB3 GLU A 60 -6.411 -2.493 11.678 1.00 5.78 H new ATOM 0 HG2 GLU A 60 -7.928 -4.410 11.016 1.00 5.71 H new ATOM 0 HG3 GLU A 60 -7.488 -4.117 9.346 1.00 5.71 H new ATOM 894 N GLU A 61 -9.045 -0.138 9.089 1.00 5.98 N ATOM 895 CA GLU A 61 -9.496 0.336 7.788 1.00 6.40 C ATOM 896 C GLU A 61 -8.307 0.785 6.937 1.00 6.67 C ATOM 897 O GLU A 61 -8.414 0.951 5.724 1.00 7.45 O ATOM 898 CB GLU A 61 -10.493 1.484 7.986 1.00 6.95 C ATOM 899 CG GLU A 61 -11.050 2.063 6.697 1.00 7.52 C ATOM 900 CD GLU A 61 -11.999 3.213 6.945 1.00 8.17 C ATOM 901 OE1 GLU A 61 -11.557 4.244 7.492 1.00 8.72 O ATOM 902 OE2 GLU A 61 -13.191 3.094 6.593 1.00 8.32 O ATOM 0 H GLU A 61 -9.127 0.550 9.837 1.00 5.98 H new ATOM 0 HA GLU A 61 -9.992 -0.478 7.259 1.00 6.40 H new ATOM 0 HB2 GLU A 61 -11.322 1.127 8.597 1.00 6.95 H new ATOM 0 HB3 GLU A 61 -10.004 2.281 8.546 1.00 6.95 H new ATOM 0 HG2 GLU A 61 -10.227 2.404 6.069 1.00 7.52 H new ATOM 0 HG3 GLU A 61 -11.569 1.280 6.144 1.00 7.52 H new ATOM 909 N GLY A 62 -7.163 0.959 7.580 1.00 6.22 N ATOM 910 CA GLY A 62 -5.983 1.407 6.865 1.00 6.69 C ATOM 911 C GLY A 62 -5.456 2.728 7.375 1.00 6.92 C ATOM 912 O GLY A 62 -4.419 3.212 6.920 1.00 7.40 O ATOM 0 H GLY A 62 -7.029 0.800 8.578 1.00 6.22 H new ATOM 0 HA2 GLY A 62 -5.202 0.651 6.952 1.00 6.69 H new ATOM 0 HA3 GLY A 62 -6.219 1.500 5.805 1.00 6.69 H new ATOM 916 N PHE A 63 -6.164 3.309 8.333 1.00 6.81 N ATOM 917 CA PHE A 63 -5.774 4.584 8.926 1.00 7.27 C ATOM 918 C PHE A 63 -4.766 4.375 10.057 1.00 6.90 C ATOM 919 O PHE A 63 -4.641 5.212 10.948 1.00 7.34 O ATOM 920 CB PHE A 63 -7.012 5.334 9.452 1.00 8.02 C ATOM 921 CG PHE A 63 -7.801 4.592 10.506 1.00 7.85 C ATOM 922 CD1 PHE A 63 -8.739 3.634 10.146 1.00 7.70 C ATOM 923 CD2 PHE A 63 -7.601 4.848 11.854 1.00 8.09 C ATOM 924 CE1 PHE A 63 -9.462 2.952 11.107 1.00 7.74 C ATOM 925 CE2 PHE A 63 -8.321 4.169 12.817 1.00 8.21 C ATOM 926 CZ PHE A 63 -9.253 3.226 12.446 1.00 8.00 C ATOM 0 H PHE A 63 -7.021 2.914 8.721 1.00 6.81 H new ATOM 0 HA PHE A 63 -5.300 5.186 8.150 1.00 7.27 H new ATOM 0 HB2 PHE A 63 -6.692 6.291 9.864 1.00 8.02 H new ATOM 0 HB3 PHE A 63 -7.671 5.553 8.612 1.00 8.02 H new ATOM 0 HD1 PHE A 63 -8.906 3.419 9.101 1.00 7.70 H new ATOM 0 HD2 PHE A 63 -6.873 5.587 12.154 1.00 8.09 H new ATOM 0 HE1 PHE A 63 -10.187 2.208 10.813 1.00 7.74 H new ATOM 0 HE2 PHE A 63 -8.153 4.378 13.863 1.00 8.21 H new ATOM 0 HZ PHE A 63 -9.820 2.701 13.200 1.00 8.00 H new ATOM 936 N ILE A 64 -4.036 3.266 10.004 1.00 6.31 N ATOM 937 CA ILE A 64 -3.067 2.940 11.041 1.00 6.14 C ATOM 938 C ILE A 64 -1.958 3.994 11.071 1.00 6.65 C ATOM 939 O ILE A 64 -1.448 4.348 12.135 1.00 6.98 O ATOM 940 CB ILE A 64 -2.457 1.539 10.819 1.00 5.61 C ATOM 941 CG1 ILE A 64 -3.565 0.512 10.536 1.00 5.10 C ATOM 942 CG2 ILE A 64 -1.653 1.120 12.041 1.00 5.86 C ATOM 943 CD1 ILE A 64 -3.043 -0.879 10.230 1.00 5.02 C ATOM 0 H ILE A 64 -4.098 2.578 9.253 1.00 6.31 H new ATOM 0 HA ILE A 64 -3.587 2.934 11.999 1.00 6.14 H new ATOM 0 HB ILE A 64 -1.792 1.580 9.956 1.00 5.61 H new ATOM 0 HG12 ILE A 64 -4.229 0.460 11.399 1.00 5.10 H new ATOM 0 HG13 ILE A 64 -4.164 0.859 9.694 1.00 5.10 H new ATOM 0 HG21 ILE A 64 -1.227 0.131 11.874 1.00 5.86 H new ATOM 0 HG22 ILE A 64 -0.850 1.837 12.211 1.00 5.86 H new ATOM 0 HG23 ILE A 64 -2.305 1.092 12.914 1.00 5.86 H new ATOM 0 HD11 ILE A 64 -3.882 -1.549 10.041 1.00 5.02 H new ATOM 0 HD12 ILE A 64 -2.403 -0.842 9.349 1.00 5.02 H new ATOM 0 HD13 ILE A 64 -2.469 -1.247 11.080 1.00 5.02 H new ATOM 955 N HIS A 65 -1.588 4.465 9.873 1.00 6.99 N ATOM 956 CA HIS A 65 -0.721 5.639 9.698 1.00 7.71 C ATOM 957 C HIS A 65 0.739 5.281 9.994 1.00 7.41 C ATOM 958 O HIS A 65 1.622 6.141 10.002 1.00 7.99 O ATOM 959 CB HIS A 65 -1.202 6.787 10.601 1.00 8.57 C ATOM 960 CG HIS A 65 -0.777 8.158 10.162 1.00 9.17 C ATOM 961 ND1 HIS A 65 0.538 8.547 10.070 1.00 9.64 N ATOM 962 CD2 HIS A 65 -1.509 9.238 9.806 1.00 9.60 C ATOM 963 CE1 HIS A 65 0.598 9.806 9.682 1.00 10.31 C ATOM 964 NE2 HIS A 65 -0.631 10.250 9.513 1.00 10.28 N ATOM 0 H HIS A 65 -1.883 4.041 8.993 1.00 6.99 H new ATOM 0 HA HIS A 65 -0.779 5.969 8.661 1.00 7.71 H new ATOM 0 HB2 HIS A 65 -2.290 6.759 10.651 1.00 8.57 H new ATOM 0 HB3 HIS A 65 -0.832 6.614 11.612 1.00 8.57 H new ATOM 0 HD1 HIS A 65 1.343 7.954 10.271 1.00 9.64 H new ATOM 0 HD2 HIS A 65 -2.587 9.293 9.761 1.00 9.60 H new ATOM 0 HE1 HIS A 65 1.502 10.377 9.529 1.00 10.31 H new ATOM 973 N THR A 66 0.989 4.006 10.217 1.00 6.67 N ATOM 974 CA THR A 66 2.321 3.546 10.567 1.00 6.47 C ATOM 975 C THR A 66 3.065 2.995 9.357 1.00 6.60 C ATOM 976 O THR A 66 4.259 2.698 9.432 1.00 6.62 O ATOM 977 CB THR A 66 2.261 2.469 11.654 1.00 6.64 C ATOM 978 OG1 THR A 66 1.354 1.431 11.264 1.00 7.18 O ATOM 979 CG2 THR A 66 1.826 3.059 12.990 1.00 6.82 C ATOM 0 H THR A 66 0.287 3.268 10.162 1.00 6.67 H new ATOM 0 HA THR A 66 2.864 4.413 10.944 1.00 6.47 H new ATOM 0 HB THR A 66 3.261 2.053 11.774 1.00 6.64 H new ATOM 0 HG1 THR A 66 1.322 0.745 11.963 1.00 7.18 H new ATOM 0 HG21 THR A 66 1.793 2.271 13.742 1.00 6.82 H new ATOM 0 HG22 THR A 66 2.538 3.825 13.298 1.00 6.82 H new ATOM 0 HG23 THR A 66 0.836 3.504 12.886 1.00 6.82 H new ATOM 987 N GLN A 67 2.370 2.881 8.233 1.00 6.89 N ATOM 988 CA GLN A 67 2.987 2.385 7.011 1.00 7.37 C ATOM 989 C GLN A 67 3.801 3.501 6.364 1.00 7.24 C ATOM 990 O GLN A 67 4.445 3.317 5.332 1.00 7.66 O ATOM 991 CB GLN A 67 1.926 1.857 6.045 1.00 8.01 C ATOM 992 CG GLN A 67 0.961 0.869 6.692 1.00 8.35 C ATOM 993 CD GLN A 67 0.076 0.147 5.692 1.00 9.02 C ATOM 994 OE1 GLN A 67 0.612 -0.150 4.520 1.00 9.58 O flip ATOM 995 NE2 GLN A 67 -1.074 -0.175 5.994 1.00 9.24 N flip ATOM 0 H GLN A 67 1.384 3.124 8.142 1.00 6.89 H new ATOM 0 HA GLN A 67 3.652 1.557 7.258 1.00 7.37 H new ATOM 0 HB2 GLN A 67 1.360 2.697 5.643 1.00 8.01 H new ATOM 0 HB3 GLN A 67 2.420 1.373 5.202 1.00 8.01 H new ATOM 0 HG2 GLN A 67 1.532 0.133 7.258 1.00 8.35 H new ATOM 0 HG3 GLN A 67 0.331 1.401 7.405 1.00 8.35 H new ATOM 0 HE21 GLN A 67 -1.450 0.074 6.909 1.00 9.24 H new ATOM 0 HE22 GLN A 67 -1.651 -0.690 5.329 1.00 9.24 H new