USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.458 F(o=-1.5,f=-0.46) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -3.47! C(o=-5.2!,f=-3.5!) USER MOD Single : A 54 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 36.695 -13.529 11.177 1.00 1.00 N ATOM 590 CA GLU A 39 37.358 -13.988 12.402 1.00 1.00 C ATOM 591 C GLU A 39 38.877 -14.104 12.200 1.00 1.00 C ATOM 592 O GLU A 39 39.481 -15.115 12.562 1.00 1.00 O ATOM 593 CB GLU A 39 36.781 -15.347 12.826 1.00 1.00 C ATOM 594 CG GLU A 39 35.279 -15.390 12.511 1.00 1.00 C ATOM 595 CD GLU A 39 35.067 -15.758 11.049 1.00 1.00 C ATOM 596 OE1 GLU A 39 35.411 -16.872 10.694 1.00 1.00 O ATOM 597 OE2 GLU A 39 34.570 -14.925 10.309 1.00 1.00 O ATOM 0 HA GLU A 39 37.176 -13.253 13.186 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.296 -16.152 12.301 1.00 1.00 H new ATOM 0 HB3 GLU A 39 36.944 -15.506 13.892 1.00 1.00 H new ATOM 0 HG2 GLU A 39 34.784 -16.118 13.154 1.00 1.00 H new ATOM 0 HG3 GLU A 39 34.827 -14.421 12.720 1.00 1.00 H new ATOM 604 N PRO A 40 39.500 -13.091 11.642 1.00 1.00 N ATOM 605 CA PRO A 40 40.981 -13.077 11.399 1.00 1.00 C ATOM 606 C PRO A 40 41.788 -13.016 12.699 1.00 1.00 C ATOM 607 O PRO A 40 42.922 -12.539 12.717 1.00 1.00 O ATOM 608 CB PRO A 40 41.198 -11.811 10.553 1.00 1.00 C ATOM 609 CG PRO A 40 40.040 -10.921 10.879 1.00 1.00 C ATOM 610 CD PRO A 40 38.861 -11.850 11.168 1.00 1.00 C ATOM 0 HA PRO A 40 41.321 -13.988 10.907 1.00 1.00 H new ATOM 0 HB2 PRO A 40 42.145 -11.331 10.798 1.00 1.00 H new ATOM 0 HB3 PRO A 40 41.226 -12.048 9.489 1.00 1.00 H new ATOM 0 HG2 PRO A 40 40.262 -10.293 11.742 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.815 -10.253 10.047 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.196 -11.429 11.922 1.00 1.00 H new ATOM 0 HD3 PRO A 40 38.261 -12.025 10.275 1.00 1.00 H new ATOM 618 N ILE A 41 41.189 -13.501 13.778 1.00 1.00 N ATOM 619 CA ILE A 41 41.837 -13.505 15.093 1.00 1.00 C ATOM 620 C ILE A 41 42.370 -14.889 15.424 1.00 1.00 C ATOM 621 O ILE A 41 42.857 -15.131 16.528 1.00 1.00 O ATOM 622 CB ILE A 41 40.837 -13.064 16.178 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.243 -11.673 15.820 1.00 1.00 C ATOM 624 CG2 ILE A 41 41.551 -12.997 17.547 1.00 1.00 C ATOM 625 CD1 ILE A 41 38.936 -11.843 15.037 1.00 1.00 C ATOM 0 H ILE A 41 40.250 -13.900 13.773 1.00 1.00 H new ATOM 0 HA ILE A 41 42.672 -12.804 15.064 1.00 1.00 H new ATOM 0 HB ILE A 41 40.025 -13.790 16.233 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.059 -11.103 16.730 1.00 1.00 H new ATOM 0 HG13 ILE A 41 40.960 -11.105 15.227 1.00 1.00 H new ATOM 0 HG21 ILE A 41 40.841 -12.685 18.313 1.00 1.00 H new ATOM 0 HG22 ILE A 41 41.947 -13.981 17.799 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.369 -12.278 17.496 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.529 -10.862 14.792 1.00 1.00 H new ATOM 0 HD12 ILE A 41 39.132 -12.395 14.118 1.00 1.00 H new ATOM 0 HD13 ILE A 41 38.217 -12.393 15.644 1.00 1.00 H new ATOM 637 N ARG A 42 42.286 -15.792 14.455 1.00 1.00 N ATOM 638 CA ARG A 42 42.775 -17.164 14.640 1.00 1.00 C ATOM 639 C ARG A 42 43.993 -17.416 13.752 1.00 1.00 C ATOM 640 O ARG A 42 43.843 -17.756 12.583 1.00 1.00 O ATOM 641 CB ARG A 42 41.659 -18.178 14.297 1.00 1.00 C ATOM 642 CG ARG A 42 41.810 -19.447 15.151 1.00 1.00 C ATOM 643 CD ARG A 42 43.167 -20.101 14.879 1.00 1.00 C ATOM 644 NE ARG A 42 43.230 -21.417 15.511 1.00 1.00 N ATOM 645 CZ ARG A 42 44.387 -21.937 15.920 1.00 1.00 C ATOM 646 NH1 ARG A 42 45.502 -21.278 15.747 1.00 1.00 N ATOM 647 NH2 ARG A 42 44.407 -23.110 16.492 1.00 1.00 N ATOM 0 H ARG A 42 41.887 -15.606 13.535 1.00 1.00 H new ATOM 0 HA ARG A 42 43.064 -17.292 15.683 1.00 1.00 H new ATOM 0 HB2 ARG A 42 40.682 -17.727 14.473 1.00 1.00 H new ATOM 0 HB3 ARG A 42 41.705 -18.436 13.239 1.00 1.00 H new ATOM 0 HG2 ARG A 42 41.723 -19.197 16.208 1.00 1.00 H new ATOM 0 HG3 ARG A 42 41.007 -20.147 14.922 1.00 1.00 H new ATOM 0 HD2 ARG A 42 43.323 -20.198 13.805 1.00 1.00 H new ATOM 0 HD3 ARG A 42 43.967 -19.467 15.261 1.00 1.00 H new ATOM 0 HE ARG A 42 42.370 -21.949 15.642 1.00 1.00 H new ATOM 0 HH11 ARG A 42 45.489 -20.362 15.298 1.00 1.00 H new ATOM 0 HH12 ARG A 42 46.386 -21.679 16.061 1.00 1.00 H new ATOM 0 HH21 ARG A 42 43.538 -23.627 16.625 1.00 1.00 H new ATOM 0 HH22 ARG A 42 45.292 -23.509 16.806 1.00 1.00 H new ATOM 661 N LYS A 43 45.190 -17.254 14.324 1.00 1.00 N ATOM 662 CA LYS A 43 46.440 -17.481 13.591 1.00 1.00 C ATOM 663 C LYS A 43 47.627 -16.891 14.376 1.00 1.00 C ATOM 664 O LYS A 43 47.511 -15.824 14.978 1.00 1.00 O ATOM 665 CB LYS A 43 46.362 -16.848 12.174 1.00 1.00 C ATOM 666 CG LYS A 43 46.107 -17.932 11.087 1.00 1.00 C ATOM 667 CD LYS A 43 47.440 -18.476 10.543 1.00 1.00 C ATOM 668 CE LYS A 43 47.982 -17.565 9.435 1.00 1.00 C ATOM 669 NZ LYS A 43 49.283 -18.104 8.946 1.00 1.00 N ATOM 0 H LYS A 43 45.320 -16.966 15.294 1.00 1.00 H new ATOM 0 HA LYS A 43 46.590 -18.555 13.480 1.00 1.00 H new ATOM 0 HB2 LYS A 43 45.563 -16.107 12.147 1.00 1.00 H new ATOM 0 HB3 LYS A 43 47.292 -16.322 11.956 1.00 1.00 H new ATOM 0 HG2 LYS A 43 45.520 -18.748 11.509 1.00 1.00 H new ATOM 0 HG3 LYS A 43 45.521 -17.507 10.272 1.00 1.00 H new ATOM 0 HD2 LYS A 43 48.167 -18.547 11.352 1.00 1.00 H new ATOM 0 HD3 LYS A 43 47.296 -19.484 10.155 1.00 1.00 H new ATOM 0 HE2 LYS A 43 47.268 -17.507 8.614 1.00 1.00 H new ATOM 0 HE3 LYS A 43 48.115 -16.552 9.814 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 49.653 -17.488 8.194 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 49.963 -18.137 9.733 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 49.142 -19.063 8.570 1.00 1.00 H new ATOM 683 N GLY A 44 48.765 -17.595 14.356 1.00 1.00 N ATOM 684 CA GLY A 44 49.964 -17.130 15.065 1.00 1.00 C ATOM 685 C GLY A 44 50.745 -16.125 14.230 1.00 1.00 C ATOM 686 O GLY A 44 50.711 -14.922 14.489 1.00 1.00 O ATOM 0 H GLY A 44 48.881 -18.480 13.862 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.675 -16.673 16.012 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.601 -17.981 15.303 1.00 1.00 H new ATOM 690 N GLN A 45 51.456 -16.633 13.233 1.00 1.00 N ATOM 691 CA GLN A 45 52.259 -15.776 12.362 1.00 1.00 C ATOM 692 C GLN A 45 53.261 -14.978 13.191 1.00 1.00 C ATOM 693 O GLN A 45 53.066 -13.793 13.459 1.00 1.00 O ATOM 694 CB GLN A 45 51.343 -14.823 11.594 1.00 1.00 C ATOM 695 CG GLN A 45 52.143 -14.079 10.523 1.00 1.00 C ATOM 696 CD GLN A 45 52.584 -15.052 9.436 1.00 1.00 C ATOM 697 OE1 GLN A 45 53.709 -15.696 9.575 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 51.878 -15.246 8.445 1.00 1.00 N flip ATOM 0 H GLN A 45 51.496 -17.627 13.005 1.00 1.00 H new ATOM 0 HA GLN A 45 52.806 -16.399 11.654 1.00 1.00 H new ATOM 0 HB2 GLN A 45 50.530 -15.382 11.130 1.00 1.00 H new ATOM 0 HB3 GLN A 45 50.888 -14.110 12.281 1.00 1.00 H new ATOM 0 HG2 GLN A 45 51.535 -13.286 10.088 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.014 -13.603 10.973 1.00 1.00 H new ATOM 0 HE21 GLN A 45 50.998 -14.741 8.339 1.00 1.00 H new ATOM 0 HE22 GLN A 45 52.173 -15.912 7.731 1.00 1.00 H new ATOM 707 N ARG A 46 54.332 -15.646 13.598 1.00 1.00 N ATOM 708 CA ARG A 46 55.371 -15.008 14.404 1.00 1.00 C ATOM 709 C ARG A 46 56.695 -15.746 14.265 1.00 1.00 C ATOM 710 O ARG A 46 57.767 -15.157 14.403 1.00 1.00 O ATOM 711 CB ARG A 46 54.937 -14.959 15.880 1.00 1.00 C ATOM 712 CG ARG A 46 54.984 -16.357 16.538 1.00 1.00 C ATOM 713 CD ARG A 46 53.989 -17.310 15.860 1.00 1.00 C ATOM 714 NE ARG A 46 53.823 -18.519 16.658 1.00 1.00 N ATOM 715 CZ ARG A 46 53.078 -19.530 16.217 1.00 1.00 C ATOM 716 NH1 ARG A 46 52.506 -19.448 15.047 1.00 1.00 N ATOM 717 NH2 ARG A 46 52.923 -20.603 16.946 1.00 1.00 N ATOM 0 H ARG A 46 54.506 -16.628 13.385 1.00 1.00 H new ATOM 0 HA ARG A 46 55.512 -13.990 14.042 1.00 1.00 H new ATOM 0 HB2 ARG A 46 55.587 -14.277 16.428 1.00 1.00 H new ATOM 0 HB3 ARG A 46 53.926 -14.559 15.949 1.00 1.00 H new ATOM 0 HG2 ARG A 46 55.992 -16.765 16.466 1.00 1.00 H new ATOM 0 HG3 ARG A 46 54.749 -16.273 17.599 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.027 -16.813 15.735 1.00 1.00 H new ATOM 0 HD3 ARG A 46 54.345 -17.570 14.863 1.00 1.00 H new ATOM 0 HE ARG A 46 54.283 -18.591 17.565 1.00 1.00 H new ATOM 0 HH11 ARG A 46 52.631 -18.612 14.476 1.00 1.00 H new ATOM 0 HH12 ARG A 46 51.934 -20.220 14.704 1.00 1.00 H new ATOM 0 HH21 ARG A 46 53.374 -20.669 17.858 1.00 1.00 H new ATOM 0 HH22 ARG A 46 52.351 -21.375 16.603 1.00 1.00 H new ATOM 731 N ASP A 47 56.608 -17.038 13.994 1.00 1.00 N ATOM 732 CA ASP A 47 57.794 -17.864 13.837 1.00 1.00 C ATOM 733 C ASP A 47 58.324 -17.754 12.420 1.00 1.00 C ATOM 734 O ASP A 47 59.274 -18.440 12.051 1.00 1.00 O ATOM 735 CB ASP A 47 57.455 -19.322 14.129 1.00 1.00 C ATOM 736 CG ASP A 47 56.288 -19.759 13.255 1.00 1.00 C ATOM 737 OD1 ASP A 47 55.764 -18.919 12.544 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.938 -20.927 13.304 1.00 1.00 O ATOM 0 H ASP A 47 55.727 -17.538 13.878 1.00 1.00 H new ATOM 0 HA ASP A 47 58.554 -17.516 14.537 1.00 1.00 H new ATOM 0 HB2 ASP A 47 58.323 -19.953 13.937 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.199 -19.443 15.182 1.00 1.00 H new ATOM 743 N LEU A 48 57.703 -16.895 11.622 1.00 1.00 N ATOM 744 CA LEU A 48 58.136 -16.725 10.245 1.00 1.00 C ATOM 745 C LEU A 48 59.567 -16.173 10.221 1.00 1.00 C ATOM 746 O LEU A 48 60.380 -16.542 9.374 1.00 1.00 O ATOM 747 CB LEU A 48 57.163 -15.792 9.479 1.00 1.00 C ATOM 748 CG LEU A 48 57.568 -15.630 7.991 1.00 1.00 C ATOM 749 CD1 LEU A 48 58.815 -14.719 7.837 1.00 1.00 C ATOM 750 CD2 LEU A 48 57.847 -17.003 7.355 1.00 1.00 C ATOM 0 H LEU A 48 56.911 -16.315 11.900 1.00 1.00 H new ATOM 0 HA LEU A 48 58.128 -17.693 9.743 1.00 1.00 H new ATOM 0 HB2 LEU A 48 56.152 -16.195 9.538 1.00 1.00 H new ATOM 0 HB3 LEU A 48 57.145 -14.814 9.959 1.00 1.00 H new ATOM 0 HG LEU A 48 56.733 -15.157 7.475 1.00 1.00 H new ATOM 0 HD11 LEU A 48 59.071 -14.628 6.781 1.00 1.00 H new ATOM 0 HD12 LEU A 48 58.597 -13.732 8.244 1.00 1.00 H new ATOM 0 HD13 LEU A 48 59.654 -15.157 8.377 1.00 1.00 H new ATOM 0 HD21 LEU A 48 58.130 -16.870 6.311 1.00 1.00 H new ATOM 0 HD22 LEU A 48 58.659 -17.494 7.891 1.00 1.00 H new ATOM 0 HD23 LEU A 48 56.950 -17.619 7.412 1.00 1.00 H new ATOM 762 N TYR A 49 59.866 -15.288 11.170 1.00 1.00 N ATOM 763 CA TYR A 49 61.200 -14.680 11.244 1.00 1.00 C ATOM 764 C TYR A 49 62.286 -15.747 11.112 1.00 1.00 C ATOM 765 O TYR A 49 63.371 -15.477 10.598 1.00 1.00 O ATOM 766 CB TYR A 49 61.384 -13.919 12.569 1.00 1.00 C ATOM 767 CG TYR A 49 62.720 -13.209 12.562 1.00 1.00 C ATOM 768 CD1 TYR A 49 63.886 -13.908 12.897 1.00 1.00 C ATOM 769 CD2 TYR A 49 62.793 -11.850 12.224 1.00 1.00 C ATOM 770 CE1 TYR A 49 65.123 -13.251 12.892 1.00 1.00 C ATOM 771 CE2 TYR A 49 64.030 -11.194 12.218 1.00 1.00 C ATOM 772 CZ TYR A 49 65.194 -11.894 12.554 1.00 1.00 C ATOM 773 OH TYR A 49 66.414 -11.247 12.550 1.00 1.00 O ATOM 0 H TYR A 49 59.215 -14.977 11.891 1.00 1.00 H new ATOM 0 HA TYR A 49 61.290 -13.975 10.418 1.00 1.00 H new ATOM 0 HB2 TYR A 49 60.578 -13.198 12.701 1.00 1.00 H new ATOM 0 HB3 TYR A 49 61.333 -14.612 13.409 1.00 1.00 H new ATOM 0 HD1 TYR A 49 63.832 -14.954 13.159 1.00 1.00 H new ATOM 0 HD2 TYR A 49 61.894 -11.309 11.968 1.00 1.00 H new ATOM 0 HE1 TYR A 49 66.022 -13.791 13.149 1.00 1.00 H new ATOM 0 HE2 TYR A 49 64.086 -10.148 11.954 1.00 1.00 H new ATOM 0 HH TYR A 49 66.287 -10.310 12.292 1.00 1.00 H new ATOM 783 N SER A 50 61.997 -16.957 11.583 1.00 1.00 N ATOM 784 CA SER A 50 62.966 -18.046 11.508 1.00 1.00 C ATOM 785 C SER A 50 63.312 -18.369 10.060 1.00 1.00 C ATOM 786 O SER A 50 64.473 -18.592 9.732 1.00 1.00 O ATOM 787 CB SER A 50 62.403 -19.291 12.192 1.00 1.00 C ATOM 788 OG SER A 50 63.193 -20.419 11.839 1.00 1.00 O ATOM 0 H SER A 50 61.108 -17.207 12.017 1.00 1.00 H new ATOM 0 HA SER A 50 63.876 -17.729 12.018 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.403 -19.157 13.274 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.368 -19.449 11.890 1.00 1.00 H new ATOM 0 HG SER A 50 62.835 -21.219 12.278 1.00 1.00 H new ATOM 794 N GLY A 51 62.301 -18.399 9.205 1.00 1.00 N ATOM 795 CA GLY A 51 62.514 -18.703 7.786 1.00 1.00 C ATOM 796 C GLY A 51 63.049 -17.488 7.038 1.00 1.00 C ATOM 797 O GLY A 51 63.094 -17.481 5.809 1.00 1.00 O ATOM 0 H GLY A 51 61.330 -18.219 9.460 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.216 -19.531 7.690 1.00 1.00 H new ATOM 0 HA3 GLY A 51 61.576 -19.027 7.336 1.00 1.00 H new ATOM 801 N LEU A 52 63.451 -16.453 7.781 1.00 1.00 N ATOM 802 CA LEU A 52 63.980 -15.231 7.152 1.00 1.00 C ATOM 803 C LEU A 52 65.496 -15.345 6.932 1.00 1.00 C ATOM 804 O LEU A 52 66.090 -14.511 6.250 1.00 1.00 O ATOM 805 CB LEU A 52 63.646 -13.981 8.013 1.00 1.00 C ATOM 806 CG LEU A 52 63.213 -12.786 7.131 1.00 1.00 C ATOM 807 CD1 LEU A 52 64.335 -12.407 6.155 1.00 1.00 C ATOM 808 CD2 LEU A 52 61.922 -13.129 6.343 1.00 1.00 C ATOM 0 H LEU A 52 63.423 -16.431 8.800 1.00 1.00 H new ATOM 0 HA LEU A 52 63.501 -15.115 6.180 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.849 -14.224 8.716 1.00 1.00 H new ATOM 0 HB3 LEU A 52 64.518 -13.701 8.604 1.00 1.00 H new ATOM 0 HG LEU A 52 63.010 -11.937 7.784 1.00 1.00 H new ATOM 0 HD11 LEU A 52 64.015 -11.565 5.542 1.00 1.00 H new ATOM 0 HD12 LEU A 52 65.227 -12.129 6.716 1.00 1.00 H new ATOM 0 HD13 LEU A 52 64.561 -13.258 5.513 1.00 1.00 H new ATOM 0 HD21 LEU A 52 61.633 -12.276 5.729 1.00 1.00 H new ATOM 0 HD22 LEU A 52 62.105 -13.992 5.703 1.00 1.00 H new ATOM 0 HD23 LEU A 52 61.119 -13.360 7.043 1.00 1.00 H new ATOM 820 N ASN A 53 66.116 -16.381 7.502 1.00 1.00 N ATOM 821 CA ASN A 53 67.562 -16.583 7.337 1.00 1.00 C ATOM 822 C ASN A 53 67.977 -16.348 5.883 1.00 1.00 C ATOM 823 O ASN A 53 69.164 -16.212 5.589 1.00 1.00 O ATOM 824 CB ASN A 53 67.974 -18.015 7.803 1.00 1.00 C ATOM 825 CG ASN A 53 66.811 -18.687 8.521 1.00 1.00 C ATOM 826 OD1 ASN A 53 65.787 -19.104 7.825 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 66.830 -18.828 9.744 1.00 1.00 N flip ATOM 0 H ASN A 53 65.650 -17.085 8.074 1.00 1.00 H new ATOM 0 HA ASN A 53 68.082 -15.857 7.962 1.00 1.00 H new ATOM 0 HB2 ASN A 53 68.275 -18.613 6.943 1.00 1.00 H new ATOM 0 HB3 ASN A 53 68.836 -17.956 8.467 1.00 1.00 H new ATOM 0 HD21 ASN A 53 67.632 -18.501 10.283 1.00 1.00 H new ATOM 0 HD22 ASN A 53 66.044 -19.272 10.218 1.00 1.00 H new ATOM 834 N GLN A 54 67.001 -16.300 4.976 1.00 1.00 N ATOM 835 CA GLN A 54 67.297 -16.079 3.566 1.00 1.00 C ATOM 836 C GLN A 54 68.161 -17.211 3.019 1.00 1.00 C ATOM 837 O GLN A 54 68.319 -17.324 1.808 1.00 1.00 O ATOM 838 CB GLN A 54 68.018 -14.738 3.388 1.00 1.00 C ATOM 839 CG GLN A 54 67.846 -14.240 1.947 1.00 1.00 C ATOM 840 CD GLN A 54 66.442 -13.670 1.761 1.00 1.00 C ATOM 841 OE1 GLN A 54 65.614 -14.268 1.074 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.126 -12.543 2.338 1.00 1.00 N ATOM 0 H GLN A 54 66.010 -16.410 5.192 1.00 1.00 H new ATOM 0 HA GLN A 54 66.359 -16.058 3.012 1.00 1.00 H new ATOM 0 HB2 GLN A 54 67.616 -14.004 4.086 1.00 1.00 H new ATOM 0 HB3 GLN A 54 69.077 -14.851 3.619 1.00 1.00 H new ATOM 0 HG2 GLN A 54 68.591 -13.476 1.725 1.00 1.00 H new ATOM 0 HG3 GLN A 54 68.012 -15.059 1.247 1.00 1.00 H new ATOM 0 HE21 GLN A 54 66.815 -12.050 2.907 1.00 1.00 H new ATOM 0 HE22 GLN A 54 65.190 -12.155 2.220 1.00 1.00 H new ATOM 851 N ARG A 55 68.700 -18.047 3.926 1.00 1.00 N ATOM 852 CA ARG A 55 69.547 -19.197 3.537 1.00 1.00 C ATOM 853 C ARG A 55 70.993 -18.747 3.316 1.00 1.00 C ATOM 854 O ARG A 55 71.823 -19.512 2.825 1.00 1.00 O ATOM 855 CB ARG A 55 68.964 -19.875 2.260 1.00 1.00 C ATOM 856 CG ARG A 55 69.760 -19.494 0.985 1.00 1.00 C ATOM 857 CD ARG A 55 68.895 -19.672 -0.257 1.00 1.00 C ATOM 858 NE ARG A 55 69.657 -19.277 -1.437 1.00 1.00 N ATOM 859 CZ ARG A 55 69.055 -18.907 -2.563 1.00 1.00 C ATOM 860 NH1 ARG A 55 67.750 -18.877 -2.636 1.00 1.00 N ATOM 861 NH2 ARG A 55 69.775 -18.561 -3.595 1.00 1.00 N ATOM 0 H ARG A 55 68.566 -17.950 4.933 1.00 1.00 H new ATOM 0 HA ARG A 55 69.549 -19.930 4.344 1.00 1.00 H new ATOM 0 HB2 ARG A 55 68.978 -20.958 2.386 1.00 1.00 H new ATOM 0 HB3 ARG A 55 67.921 -19.582 2.138 1.00 1.00 H new ATOM 0 HG2 ARG A 55 70.097 -18.460 1.055 1.00 1.00 H new ATOM 0 HG3 ARG A 55 70.652 -20.116 0.906 1.00 1.00 H new ATOM 0 HD2 ARG A 55 68.577 -20.711 -0.347 1.00 1.00 H new ATOM 0 HD3 ARG A 55 67.992 -19.068 -0.174 1.00 1.00 H new ATOM 0 HE ARG A 55 70.676 -19.285 -1.397 1.00 1.00 H new ATOM 0 HH11 ARG A 55 67.188 -19.138 -1.826 1.00 1.00 H new ATOM 0 HH12 ARG A 55 67.294 -18.592 -3.503 1.00 1.00 H new ATOM 0 HH21 ARG A 55 70.793 -18.576 -3.535 1.00 1.00 H new ATOM 0 HH22 ARG A 55 69.320 -18.276 -4.462 1.00 1.00 H new ATOM 875 N ALA A 56 71.254 -17.494 3.648 1.00 1.00 N ATOM 876 CA ALA A 56 72.580 -16.888 3.459 1.00 1.00 C ATOM 877 C ALA A 56 72.672 -16.294 2.051 1.00 1.00 C ATOM 878 O ALA A 56 73.294 -16.869 1.158 1.00 1.00 O ATOM 879 CB ALA A 56 73.699 -17.927 3.671 1.00 1.00 C ATOM 0 H ALA A 56 70.563 -16.863 4.055 1.00 1.00 H new ATOM 0 HA ALA A 56 72.711 -16.098 4.199 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.669 -17.452 3.525 1.00 1.00 H new ATOM 0 HB2 ALA A 56 73.639 -18.325 4.684 1.00 1.00 H new ATOM 0 HB3 ALA A 56 73.582 -18.740 2.954 1.00 1.00 H new ATOM 885 N VAL A 57 72.035 -15.140 1.857 1.00 1.00 N ATOM 886 CA VAL A 57 72.044 -14.481 0.548 1.00 1.00 C ATOM 887 C VAL A 57 71.876 -15.502 -0.576 1.00 1.00 C ATOM 888 O VAL A 57 70.772 -15.990 -0.748 1.00 1.00 O ATOM 889 CB VAL A 57 73.357 -13.730 0.356 1.00 1.00 C ATOM 890 CG1 VAL A 57 73.265 -12.828 -0.878 1.00 1.00 C ATOM 891 CG2 VAL A 57 73.635 -12.878 1.593 1.00 1.00 C ATOM 892 OXT VAL A 57 72.857 -15.779 -1.248 1.00 1.00 O ATOM 0 H VAL A 57 71.511 -14.645 2.579 1.00 1.00 H new ATOM 0 HA VAL A 57 71.210 -13.781 0.513 1.00 1.00 H new ATOM 0 HB VAL A 57 74.166 -14.446 0.214 1.00 1.00 H new ATOM 0 HG11 VAL A 57 74.206 -12.294 -1.010 1.00 1.00 H new ATOM 0 HG12 VAL A 57 73.067 -13.437 -1.760 1.00 1.00 H new ATOM 0 HG13 VAL A 57 72.456 -12.110 -0.744 1.00 1.00 H new ATOM 0 HG21 VAL A 57 74.573 -12.339 1.460 1.00 1.00 H new ATOM 0 HG22 VAL A 57 72.823 -12.164 1.733 1.00 1.00 H new ATOM 0 HG23 VAL A 57 73.707 -13.522 2.470 1.00 1.00 H new