USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 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 Set 1.1: A 43 LYS NZ :NH3+ -176:sc= 0.0666 (180deg=0) USER MOD Set 1.2: A 45 GLN :FLIP amide:sc= 0.0639 F(o=-0.93,f=0.13) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -62:sc= 0.841 USER MOD Single : A 53 ASN :FLIP amide:sc= -0.55 F(o=-1.1!,f=-0.55) USER MOD Single : A 54 GLN : amide:sc=-0.000511 K(o=-0.00051,f=-1) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 36.672 -13.722 9.225 1.00 1.00 N ATOM 590 CA GLU A 39 37.502 -14.360 10.250 1.00 1.00 C ATOM 591 C GLU A 39 38.983 -14.276 9.875 1.00 1.00 C ATOM 592 O GLU A 39 39.707 -15.269 9.953 1.00 1.00 O ATOM 593 CB GLU A 39 37.097 -15.832 10.407 1.00 1.00 C ATOM 594 CG GLU A 39 35.632 -15.919 10.850 1.00 1.00 C ATOM 595 CD GLU A 39 35.095 -17.326 10.610 1.00 1.00 C ATOM 596 OE1 GLU A 39 35.440 -18.210 11.375 1.00 1.00 O ATOM 597 OE2 GLU A 39 34.344 -17.499 9.663 1.00 1.00 O ATOM 0 HA GLU A 39 37.348 -13.835 11.193 1.00 1.00 H new ATOM 0 HB2 GLU A 39 37.234 -16.360 9.463 1.00 1.00 H new ATOM 0 HB3 GLU A 39 37.739 -16.320 11.141 1.00 1.00 H new ATOM 0 HG2 GLU A 39 35.548 -15.664 11.906 1.00 1.00 H new ATOM 0 HG3 GLU A 39 35.033 -15.194 10.299 1.00 1.00 H new ATOM 604 N PRO A 40 39.442 -13.110 9.479 1.00 1.00 N ATOM 605 CA PRO A 40 40.873 -12.885 9.086 1.00 1.00 C ATOM 606 C PRO A 40 41.838 -13.046 10.267 1.00 1.00 C ATOM 607 O PRO A 40 42.942 -12.501 10.260 1.00 1.00 O ATOM 608 CB PRO A 40 40.879 -11.442 8.551 1.00 1.00 C ATOM 609 CG PRO A 40 39.698 -10.783 9.193 1.00 1.00 C ATOM 610 CD PRO A 40 38.646 -11.876 9.356 1.00 1.00 C ATOM 0 HA PRO A 40 41.216 -13.616 8.354 1.00 1.00 H new ATOM 0 HB2 PRO A 40 41.805 -10.929 8.810 1.00 1.00 H new ATOM 0 HB3 PRO A 40 40.798 -11.424 7.464 1.00 1.00 H new ATOM 0 HG2 PRO A 40 39.967 -10.353 10.158 1.00 1.00 H new ATOM 0 HG3 PRO A 40 39.322 -9.968 8.575 1.00 1.00 H new ATOM 0 HD2 PRO A 40 38.028 -11.709 10.238 1.00 1.00 H new ATOM 0 HD3 PRO A 40 37.974 -11.916 8.499 1.00 1.00 H new ATOM 618 N ILE A 41 41.403 -13.791 11.274 1.00 1.00 N ATOM 619 CA ILE A 41 42.206 -14.031 12.475 1.00 1.00 C ATOM 620 C ILE A 41 42.932 -15.372 12.384 1.00 1.00 C ATOM 621 O ILE A 41 43.665 -15.757 13.293 1.00 1.00 O ATOM 622 CB ILE A 41 41.290 -14.015 13.716 1.00 1.00 C ATOM 623 CG1 ILE A 41 40.548 -12.649 13.819 1.00 1.00 C ATOM 624 CG2 ILE A 41 42.134 -14.254 14.983 1.00 1.00 C ATOM 625 CD1 ILE A 41 39.180 -12.722 13.114 1.00 1.00 C ATOM 0 H ILE A 41 40.490 -14.245 11.286 1.00 1.00 H new ATOM 0 HA ILE A 41 42.954 -13.242 12.559 1.00 1.00 H new ATOM 0 HB ILE A 41 40.548 -14.808 13.623 1.00 1.00 H new ATOM 0 HG12 ILE A 41 40.410 -12.382 14.867 1.00 1.00 H new ATOM 0 HG13 ILE A 41 41.155 -11.864 13.367 1.00 1.00 H new ATOM 0 HG21 ILE A 41 41.486 -14.243 15.859 1.00 1.00 H new ATOM 0 HG22 ILE A 41 42.631 -15.221 14.912 1.00 1.00 H new ATOM 0 HG23 ILE A 41 42.883 -13.467 15.075 1.00 1.00 H new ATOM 0 HD11 ILE A 41 38.676 -11.759 13.196 1.00 1.00 H new ATOM 0 HD12 ILE A 41 39.326 -12.967 12.062 1.00 1.00 H new ATOM 0 HD13 ILE A 41 38.569 -13.492 13.584 1.00 1.00 H new ATOM 637 N ARG A 42 42.731 -16.077 11.277 1.00 1.00 N ATOM 638 CA ARG A 42 43.381 -17.387 11.078 1.00 1.00 C ATOM 639 C ARG A 42 44.695 -17.236 10.307 1.00 1.00 C ATOM 640 O ARG A 42 44.706 -17.237 9.076 1.00 1.00 O ATOM 641 CB ARG A 42 42.447 -18.355 10.317 1.00 1.00 C ATOM 642 CG ARG A 42 41.429 -18.982 11.279 1.00 1.00 C ATOM 643 CD ARG A 42 40.748 -17.893 12.111 1.00 1.00 C ATOM 644 NE ARG A 42 39.560 -18.439 12.763 1.00 1.00 N ATOM 645 CZ ARG A 42 39.097 -17.937 13.905 1.00 1.00 C ATOM 646 NH1 ARG A 42 39.718 -16.946 14.485 1.00 1.00 N ATOM 647 NH2 ARG A 42 38.024 -18.442 14.447 1.00 1.00 N ATOM 0 H ARG A 42 42.133 -15.777 10.507 1.00 1.00 H new ATOM 0 HA ARG A 42 43.595 -17.799 12.064 1.00 1.00 H new ATOM 0 HB2 ARG A 42 41.925 -17.819 9.524 1.00 1.00 H new ATOM 0 HB3 ARG A 42 43.036 -19.138 9.839 1.00 1.00 H new ATOM 0 HG2 ARG A 42 40.681 -19.540 10.716 1.00 1.00 H new ATOM 0 HG3 ARG A 42 41.929 -19.693 11.937 1.00 1.00 H new ATOM 0 HD2 ARG A 42 41.440 -17.508 12.860 1.00 1.00 H new ATOM 0 HD3 ARG A 42 40.471 -17.054 11.472 1.00 1.00 H new ATOM 0 HE ARG A 42 39.073 -19.225 12.332 1.00 1.00 H new ATOM 0 HH11 ARG A 42 40.560 -16.555 14.063 1.00 1.00 H new ATOM 0 HH12 ARG A 42 39.361 -16.563 15.360 1.00 1.00 H new ATOM 0 HH21 ARG A 42 37.542 -19.220 13.996 1.00 1.00 H new ATOM 0 HH22 ARG A 42 37.666 -18.060 15.322 1.00 1.00 H new ATOM 661 N LYS A 43 45.800 -17.119 11.041 1.00 1.00 N ATOM 662 CA LYS A 43 47.110 -16.987 10.421 1.00 1.00 C ATOM 663 C LYS A 43 48.234 -17.186 11.456 1.00 1.00 C ATOM 664 O LYS A 43 48.184 -16.626 12.551 1.00 1.00 O ATOM 665 CB LYS A 43 47.239 -15.603 9.794 1.00 1.00 C ATOM 666 CG LYS A 43 46.750 -14.526 10.779 1.00 1.00 C ATOM 667 CD LYS A 43 47.424 -13.191 10.452 1.00 1.00 C ATOM 668 CE LYS A 43 46.915 -12.112 11.406 1.00 1.00 C ATOM 669 NZ LYS A 43 47.602 -10.827 11.103 1.00 1.00 N ATOM 0 H LYS A 43 45.811 -17.113 12.061 1.00 1.00 H new ATOM 0 HA LYS A 43 47.206 -17.755 9.654 1.00 1.00 H new ATOM 0 HB2 LYS A 43 48.278 -15.414 9.523 1.00 1.00 H new ATOM 0 HB3 LYS A 43 46.656 -15.557 8.874 1.00 1.00 H new ATOM 0 HG2 LYS A 43 45.667 -14.424 10.714 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.982 -14.822 11.802 1.00 1.00 H new ATOM 0 HD2 LYS A 43 48.506 -13.287 10.540 1.00 1.00 H new ATOM 0 HD3 LYS A 43 47.212 -12.908 9.421 1.00 1.00 H new ATOM 0 HE2 LYS A 43 45.836 -11.995 11.300 1.00 1.00 H new ATOM 0 HE3 LYS A 43 47.104 -12.404 12.439 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 47.309 -10.106 11.793 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 48.632 -10.962 11.159 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 47.346 -10.514 10.145 1.00 1.00 H new ATOM 683 N GLY A 44 49.246 -17.987 11.114 1.00 1.00 N ATOM 684 CA GLY A 44 50.358 -18.229 12.045 1.00 1.00 C ATOM 685 C GLY A 44 51.294 -17.019 12.156 1.00 1.00 C ATOM 686 O GLY A 44 51.554 -16.531 13.256 1.00 1.00 O ATOM 0 H GLY A 44 49.322 -18.471 10.220 1.00 1.00 H new ATOM 0 HA2 GLY A 44 49.959 -18.469 13.030 1.00 1.00 H new ATOM 0 HA3 GLY A 44 50.927 -19.097 11.711 1.00 1.00 H new ATOM 690 N GLN A 45 51.804 -16.541 11.017 1.00 1.00 N ATOM 691 CA GLN A 45 52.717 -15.389 11.012 1.00 1.00 C ATOM 692 C GLN A 45 53.694 -15.464 12.179 1.00 1.00 C ATOM 693 O GLN A 45 53.494 -14.832 13.216 1.00 1.00 O ATOM 694 CB GLN A 45 51.913 -14.095 11.103 1.00 1.00 C ATOM 695 CG GLN A 45 52.854 -12.889 11.045 1.00 1.00 C ATOM 696 CD GLN A 45 52.043 -11.600 10.986 1.00 1.00 C ATOM 697 OE1 GLN A 45 50.790 -11.609 11.355 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 52.565 -10.554 10.597 1.00 1.00 N flip ATOM 0 H GLN A 45 51.604 -16.928 10.094 1.00 1.00 H new ATOM 0 HA GLN A 45 53.286 -15.406 10.082 1.00 1.00 H new ATOM 0 HB2 GLN A 45 51.194 -14.046 10.285 1.00 1.00 H new ATOM 0 HB3 GLN A 45 51.342 -14.077 12.031 1.00 1.00 H new ATOM 0 HG2 GLN A 45 53.503 -12.881 11.921 1.00 1.00 H new ATOM 0 HG3 GLN A 45 53.500 -12.963 10.170 1.00 1.00 H new ATOM 0 HE21 GLN A 45 53.544 -10.549 10.309 1.00 1.00 H new ATOM 0 HE22 GLN A 45 52.019 -9.693 10.563 1.00 1.00 H new ATOM 707 N ARG A 46 54.753 -16.237 11.990 1.00 1.00 N ATOM 708 CA ARG A 46 55.774 -16.395 13.018 1.00 1.00 C ATOM 709 C ARG A 46 56.945 -17.215 12.484 1.00 1.00 C ATOM 710 O ARG A 46 58.013 -17.256 13.092 1.00 1.00 O ATOM 711 CB ARG A 46 55.174 -17.086 14.255 1.00 1.00 C ATOM 712 CG ARG A 46 56.216 -17.146 15.407 1.00 1.00 C ATOM 713 CD ARG A 46 56.769 -18.572 15.560 1.00 1.00 C ATOM 714 NE ARG A 46 57.673 -18.637 16.698 1.00 1.00 N ATOM 715 CZ ARG A 46 58.936 -18.248 16.591 1.00 1.00 C ATOM 716 NH1 ARG A 46 59.381 -17.789 15.454 1.00 1.00 N ATOM 717 NH2 ARG A 46 59.730 -18.319 17.623 1.00 1.00 N ATOM 0 H ARG A 46 54.929 -16.765 11.135 1.00 1.00 H new ATOM 0 HA ARG A 46 56.138 -15.407 13.301 1.00 1.00 H new ATOM 0 HB2 ARG A 46 54.288 -16.545 14.587 1.00 1.00 H new ATOM 0 HB3 ARG A 46 54.853 -18.095 13.995 1.00 1.00 H new ATOM 0 HG2 ARG A 46 57.032 -16.453 15.203 1.00 1.00 H new ATOM 0 HG3 ARG A 46 55.753 -16.827 16.341 1.00 1.00 H new ATOM 0 HD2 ARG A 46 55.948 -19.276 15.697 1.00 1.00 H new ATOM 0 HD3 ARG A 46 57.294 -18.867 14.651 1.00 1.00 H new ATOM 0 HE ARG A 46 57.330 -18.987 17.592 1.00 1.00 H new ATOM 0 HH11 ARG A 46 58.758 -17.730 14.649 1.00 1.00 H new ATOM 0 HH12 ARG A 46 60.352 -17.489 15.370 1.00 1.00 H new ATOM 0 HH21 ARG A 46 59.379 -18.674 18.513 1.00 1.00 H new ATOM 0 HH22 ARG A 46 60.702 -18.020 17.540 1.00 1.00 H new ATOM 731 N ASP A 47 56.739 -17.862 11.335 1.00 1.00 N ATOM 732 CA ASP A 47 57.791 -18.675 10.723 1.00 1.00 C ATOM 733 C ASP A 47 58.602 -17.839 9.744 1.00 1.00 C ATOM 734 O ASP A 47 59.549 -18.335 9.131 1.00 1.00 O ATOM 735 CB ASP A 47 57.182 -19.877 9.986 1.00 1.00 C ATOM 736 CG ASP A 47 56.397 -20.747 10.962 1.00 1.00 C ATOM 737 OD1 ASP A 47 56.717 -20.718 12.138 1.00 1.00 O ATOM 738 OD2 ASP A 47 55.488 -21.426 10.516 1.00 1.00 O ATOM 0 H ASP A 47 55.862 -17.840 10.814 1.00 1.00 H new ATOM 0 HA ASP A 47 58.446 -19.037 11.516 1.00 1.00 H new ATOM 0 HB2 ASP A 47 56.526 -19.530 9.188 1.00 1.00 H new ATOM 0 HB3 ASP A 47 57.972 -20.464 9.517 1.00 1.00 H new ATOM 743 N LEU A 48 58.230 -16.572 9.593 1.00 1.00 N ATOM 744 CA LEU A 48 58.947 -15.699 8.673 1.00 1.00 C ATOM 745 C LEU A 48 60.408 -15.573 9.140 1.00 1.00 C ATOM 746 O LEU A 48 61.324 -15.459 8.325 1.00 1.00 O ATOM 747 CB LEU A 48 58.264 -14.310 8.600 1.00 1.00 C ATOM 748 CG LEU A 48 58.465 -13.673 7.214 1.00 1.00 C ATOM 749 CD1 LEU A 48 57.767 -12.308 7.176 1.00 1.00 C ATOM 750 CD2 LEU A 48 59.960 -13.506 6.907 1.00 1.00 C ATOM 0 H LEU A 48 57.452 -16.134 10.086 1.00 1.00 H new ATOM 0 HA LEU A 48 58.928 -16.127 7.671 1.00 1.00 H new ATOM 0 HB2 LEU A 48 57.199 -14.413 8.807 1.00 1.00 H new ATOM 0 HB3 LEU A 48 58.676 -13.656 9.369 1.00 1.00 H new ATOM 0 HG LEU A 48 58.031 -14.327 6.458 1.00 1.00 H new ATOM 0 HD11 LEU A 48 57.908 -11.854 6.195 1.00 1.00 H new ATOM 0 HD12 LEU A 48 56.702 -12.439 7.366 1.00 1.00 H new ATOM 0 HD13 LEU A 48 58.195 -11.659 7.940 1.00 1.00 H new ATOM 0 HD21 LEU A 48 60.081 -13.054 5.923 1.00 1.00 H new ATOM 0 HD22 LEU A 48 60.416 -12.863 7.660 1.00 1.00 H new ATOM 0 HD23 LEU A 48 60.445 -14.482 6.920 1.00 1.00 H new ATOM 762 N TYR A 49 60.619 -15.603 10.463 1.00 1.00 N ATOM 763 CA TYR A 49 61.972 -15.493 11.019 1.00 1.00 C ATOM 764 C TYR A 49 62.854 -16.675 10.600 1.00 1.00 C ATOM 765 O TYR A 49 64.037 -16.498 10.310 1.00 1.00 O ATOM 766 CB TYR A 49 61.927 -15.405 12.553 1.00 1.00 C ATOM 767 CG TYR A 49 61.151 -14.179 12.972 1.00 1.00 C ATOM 768 CD1 TYR A 49 61.788 -12.932 13.045 1.00 1.00 C ATOM 769 CD2 TYR A 49 59.789 -14.287 13.275 1.00 1.00 C ATOM 770 CE1 TYR A 49 61.062 -11.797 13.429 1.00 1.00 C ATOM 771 CE2 TYR A 49 59.065 -13.153 13.660 1.00 1.00 C ATOM 772 CZ TYR A 49 59.700 -11.908 13.731 1.00 1.00 C ATOM 773 OH TYR A 49 58.983 -10.790 14.101 1.00 1.00 O ATOM 0 H TYR A 49 59.880 -15.701 11.159 1.00 1.00 H new ATOM 0 HA TYR A 49 62.409 -14.578 10.618 1.00 1.00 H new ATOM 0 HB2 TYR A 49 61.461 -16.300 12.964 1.00 1.00 H new ATOM 0 HB3 TYR A 49 62.940 -15.360 12.954 1.00 1.00 H new ATOM 0 HD1 TYR A 49 62.838 -12.847 12.805 1.00 1.00 H new ATOM 0 HD2 TYR A 49 59.296 -15.246 13.212 1.00 1.00 H new ATOM 0 HE1 TYR A 49 61.553 -10.837 13.492 1.00 1.00 H new ATOM 0 HE2 TYR A 49 58.016 -13.239 13.902 1.00 1.00 H new ATOM 0 HH TYR A 49 58.052 -11.041 14.275 1.00 1.00 H new ATOM 783 N SER A 50 62.280 -17.878 10.582 1.00 1.00 N ATOM 784 CA SER A 50 63.037 -19.072 10.207 1.00 1.00 C ATOM 785 C SER A 50 63.439 -19.030 8.738 1.00 1.00 C ATOM 786 O SER A 50 64.537 -19.449 8.371 1.00 1.00 O ATOM 787 CB SER A 50 62.194 -20.321 10.453 1.00 1.00 C ATOM 788 OG SER A 50 60.992 -20.229 9.699 1.00 1.00 O ATOM 0 H SER A 50 61.303 -18.051 10.820 1.00 1.00 H new ATOM 0 HA SER A 50 63.939 -19.101 10.819 1.00 1.00 H new ATOM 0 HB2 SER A 50 62.751 -21.213 10.165 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.965 -20.417 11.514 1.00 1.00 H new ATOM 0 HG SER A 50 60.475 -19.454 10.002 1.00 1.00 H new ATOM 794 N GLY A 51 62.536 -18.534 7.905 1.00 1.00 N ATOM 795 CA GLY A 51 62.800 -18.452 6.467 1.00 1.00 C ATOM 796 C GLY A 51 63.628 -17.218 6.144 1.00 1.00 C ATOM 797 O GLY A 51 63.882 -16.917 4.977 1.00 1.00 O ATOM 0 H GLY A 51 61.622 -18.184 8.191 1.00 1.00 H new ATOM 0 HA2 GLY A 51 63.327 -19.347 6.137 1.00 1.00 H new ATOM 0 HA3 GLY A 51 61.858 -18.418 5.920 1.00 1.00 H new ATOM 801 N LEU A 52 64.034 -16.494 7.184 1.00 1.00 N ATOM 802 CA LEU A 52 64.820 -15.270 6.997 1.00 1.00 C ATOM 803 C LEU A 52 66.312 -15.589 6.891 1.00 1.00 C ATOM 804 O LEU A 52 67.113 -14.729 6.532 1.00 1.00 O ATOM 805 CB LEU A 52 64.560 -14.287 8.169 1.00 1.00 C ATOM 806 CG LEU A 52 64.367 -12.845 7.659 1.00 1.00 C ATOM 807 CD1 LEU A 52 65.646 -12.382 6.946 1.00 1.00 C ATOM 808 CD2 LEU A 52 63.144 -12.767 6.707 1.00 1.00 C ATOM 0 H LEU A 52 63.836 -16.727 8.157 1.00 1.00 H new ATOM 0 HA LEU A 52 64.508 -14.800 6.064 1.00 1.00 H new ATOM 0 HB2 LEU A 52 63.674 -14.602 8.720 1.00 1.00 H new ATOM 0 HB3 LEU A 52 65.397 -14.319 8.866 1.00 1.00 H new ATOM 0 HG LEU A 52 64.175 -12.184 8.504 1.00 1.00 H new ATOM 0 HD11 LEU A 52 65.512 -11.363 6.584 1.00 1.00 H new ATOM 0 HD12 LEU A 52 66.483 -12.413 7.644 1.00 1.00 H new ATOM 0 HD13 LEU A 52 65.852 -13.042 6.103 1.00 1.00 H new ATOM 0 HD21 LEU A 52 63.021 -11.743 6.356 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.304 -13.426 5.854 1.00 1.00 H new ATOM 0 HD23 LEU A 52 62.246 -13.077 7.242 1.00 1.00 H new ATOM 820 N ASN A 53 66.683 -16.827 7.202 1.00 1.00 N ATOM 821 CA ASN A 53 68.090 -17.229 7.130 1.00 1.00 C ATOM 822 C ASN A 53 68.755 -16.663 5.884 1.00 1.00 C ATOM 823 O ASN A 53 69.922 -16.274 5.924 1.00 1.00 O ATOM 824 CB ASN A 53 68.224 -18.763 7.133 1.00 1.00 C ATOM 825 CG ASN A 53 67.318 -19.361 6.063 1.00 1.00 C ATOM 826 OD1 ASN A 53 66.027 -19.387 6.254 1.00 1.00 O flip ATOM 827 ND2 ASN A 53 67.798 -19.810 5.021 1.00 1.00 N flip ATOM 0 H ASN A 53 66.043 -17.562 7.502 1.00 1.00 H new ATOM 0 HA ASN A 53 68.591 -16.828 8.011 1.00 1.00 H new ATOM 0 HB2 ASN A 53 69.260 -19.047 6.947 1.00 1.00 H new ATOM 0 HB3 ASN A 53 67.956 -19.159 8.113 1.00 1.00 H new ATOM 0 HD21 ASN A 53 68.807 -19.789 4.874 1.00 1.00 H new ATOM 0 HD22 ASN A 53 67.186 -20.203 4.306 1.00 1.00 H new ATOM 834 N GLN A 54 68.016 -16.618 4.775 1.00 1.00 N ATOM 835 CA GLN A 54 68.568 -16.102 3.522 1.00 1.00 C ATOM 836 C GLN A 54 69.968 -16.666 3.275 1.00 1.00 C ATOM 837 O GLN A 54 70.691 -16.191 2.399 1.00 1.00 O ATOM 838 CB GLN A 54 68.621 -14.573 3.561 1.00 1.00 C ATOM 839 CG GLN A 54 67.199 -14.013 3.478 1.00 1.00 C ATOM 840 CD GLN A 54 67.225 -12.496 3.621 1.00 1.00 C ATOM 841 OE1 GLN A 54 68.057 -11.954 4.349 1.00 1.00 O ATOM 842 NE2 GLN A 54 66.357 -11.774 2.967 1.00 1.00 N ATOM 0 H GLN A 54 67.046 -16.928 4.718 1.00 1.00 H new ATOM 0 HA GLN A 54 67.919 -16.417 2.705 1.00 1.00 H new ATOM 0 HB2 GLN A 54 69.103 -14.238 4.480 1.00 1.00 H new ATOM 0 HB3 GLN A 54 69.221 -14.198 2.732 1.00 1.00 H new ATOM 0 HG2 GLN A 54 66.746 -14.289 2.526 1.00 1.00 H new ATOM 0 HG3 GLN A 54 66.581 -14.450 4.263 1.00 1.00 H new ATOM 0 HE21 GLN A 54 65.669 -12.225 2.365 1.00 1.00 H new ATOM 0 HE22 GLN A 54 66.367 -10.758 3.058 1.00 1.00 H new ATOM 851 N ARG A 55 70.348 -17.677 4.055 1.00 1.00 N ATOM 852 CA ARG A 55 71.670 -18.289 3.907 1.00 1.00 C ATOM 853 C ARG A 55 72.759 -17.222 3.954 1.00 1.00 C ATOM 854 O ARG A 55 73.012 -16.537 2.962 1.00 1.00 O ATOM 855 CB ARG A 55 71.753 -19.046 2.575 1.00 1.00 C ATOM 856 CG ARG A 55 73.153 -19.650 2.410 1.00 1.00 C ATOM 857 CD ARG A 55 73.192 -20.507 1.147 1.00 1.00 C ATOM 858 NE ARG A 55 72.997 -19.669 -0.029 1.00 1.00 N ATOM 859 CZ ARG A 55 73.976 -18.897 -0.488 1.00 1.00 C ATOM 860 NH1 ARG A 55 75.108 -18.832 0.158 1.00 1.00 N ATOM 861 NH2 ARG A 55 73.800 -18.190 -1.571 1.00 1.00 N ATOM 0 H ARG A 55 69.768 -18.086 4.788 1.00 1.00 H new ATOM 0 HA ARG A 55 71.821 -18.987 4.730 1.00 1.00 H new ATOM 0 HB2 ARG A 55 71.001 -19.834 2.546 1.00 1.00 H new ATOM 0 HB3 ARG A 55 71.538 -18.370 1.747 1.00 1.00 H new ATOM 0 HG2 ARG A 55 73.898 -18.857 2.347 1.00 1.00 H new ATOM 0 HG3 ARG A 55 73.405 -20.255 3.281 1.00 1.00 H new ATOM 0 HD2 ARG A 55 74.148 -21.026 1.079 1.00 1.00 H new ATOM 0 HD3 ARG A 55 72.416 -21.271 1.192 1.00 1.00 H new ATOM 0 HE ARG A 55 72.096 -19.675 -0.507 1.00 1.00 H new ATOM 0 HH11 ARG A 55 75.239 -19.373 1.013 1.00 1.00 H new ATOM 0 HH12 ARG A 55 75.862 -18.240 -0.192 1.00 1.00 H new ATOM 0 HH21 ARG A 55 72.909 -18.230 -2.067 1.00 1.00 H new ATOM 0 HH22 ARG A 55 74.553 -17.598 -1.922 1.00 1.00 H new ATOM 875 N ALA A 56 73.404 -17.091 5.111 1.00 1.00 N ATOM 876 CA ALA A 56 74.477 -16.104 5.278 1.00 1.00 C ATOM 877 C ALA A 56 74.131 -14.802 4.562 1.00 1.00 C ATOM 878 O ALA A 56 74.852 -14.359 3.668 1.00 1.00 O ATOM 879 CB ALA A 56 75.789 -16.658 4.724 1.00 1.00 C ATOM 0 H ALA A 56 73.208 -17.649 5.942 1.00 1.00 H new ATOM 0 HA ALA A 56 74.589 -15.899 6.343 1.00 1.00 H new ATOM 0 HB1 ALA A 56 76.579 -15.918 4.852 1.00 1.00 H new ATOM 0 HB2 ALA A 56 76.054 -17.569 5.260 1.00 1.00 H new ATOM 0 HB3 ALA A 56 75.671 -16.882 3.664 1.00 1.00 H new ATOM 885 N VAL A 57 73.021 -14.200 4.966 1.00 1.00 N ATOM 886 CA VAL A 57 72.573 -12.945 4.360 1.00 1.00 C ATOM 887 C VAL A 57 72.718 -12.997 2.842 1.00 1.00 C ATOM 888 O VAL A 57 71.781 -13.433 2.193 1.00 1.00 O ATOM 889 CB VAL A 57 73.398 -11.782 4.911 1.00 1.00 C ATOM 890 CG1 VAL A 57 72.934 -10.473 4.267 1.00 1.00 C ATOM 891 CG2 VAL A 57 73.213 -11.701 6.428 1.00 1.00 C ATOM 892 OXT VAL A 57 73.762 -12.598 2.352 1.00 1.00 O ATOM 0 H VAL A 57 72.415 -14.554 5.706 1.00 1.00 H new ATOM 0 HA VAL A 57 71.521 -12.799 4.606 1.00 1.00 H new ATOM 0 HB VAL A 57 74.451 -11.943 4.681 1.00 1.00 H new ATOM 0 HG11 VAL A 57 73.523 -9.645 4.661 1.00 1.00 H new ATOM 0 HG12 VAL A 57 73.067 -10.532 3.187 1.00 1.00 H new ATOM 0 HG13 VAL A 57 71.881 -10.309 4.494 1.00 1.00 H new ATOM 0 HG21 VAL A 57 73.801 -10.872 6.822 1.00 1.00 H new ATOM 0 HG22 VAL A 57 72.160 -11.541 6.658 1.00 1.00 H new ATOM 0 HG23 VAL A 57 73.547 -12.632 6.885 1.00 1.00 H new