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 F(o=-1.2,f=0) 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 : amide:sc= -0.139 K(o=-0.14,f=-1.6) USER MOD Single : A 54 GLN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 41.861 -14.271 6.824 1.00 1.00 N ATOM 590 CA GLU A 39 42.943 -15.170 7.300 1.00 1.00 C ATOM 591 C GLU A 39 44.250 -15.028 6.489 1.00 1.00 C ATOM 592 O GLU A 39 45.308 -15.363 7.015 1.00 1.00 O ATOM 593 CB GLU A 39 42.495 -16.650 7.272 1.00 1.00 C ATOM 594 CG GLU A 39 41.573 -16.942 8.467 1.00 1.00 C ATOM 595 CD GLU A 39 40.710 -18.170 8.181 1.00 1.00 C ATOM 596 OE1 GLU A 39 41.147 -19.011 7.412 1.00 1.00 O ATOM 597 OE2 GLU A 39 39.626 -18.250 8.734 1.00 1.00 O ATOM 0 HA GLU A 39 43.147 -14.862 8.325 1.00 1.00 H new ATOM 0 HB2 GLU A 39 41.973 -16.863 6.339 1.00 1.00 H new ATOM 0 HB3 GLU A 39 43.367 -17.303 7.306 1.00 1.00 H new ATOM 0 HG2 GLU A 39 42.170 -17.109 9.364 1.00 1.00 H new ATOM 0 HG3 GLU A 39 40.937 -16.079 8.664 1.00 1.00 H new ATOM 604 N PRO A 40 44.216 -14.569 5.245 1.00 1.00 N ATOM 605 CA PRO A 40 45.453 -14.397 4.399 1.00 1.00 C ATOM 606 C PRO A 40 46.547 -13.519 5.030 1.00 1.00 C ATOM 607 O PRO A 40 47.233 -12.778 4.324 1.00 1.00 O ATOM 608 CB PRO A 40 44.924 -13.735 3.115 1.00 1.00 C ATOM 609 CG PRO A 40 43.493 -14.134 3.041 1.00 1.00 C ATOM 610 CD PRO A 40 43.009 -14.196 4.488 1.00 1.00 C ATOM 0 HA PRO A 40 45.944 -15.359 4.251 1.00 1.00 H new ATOM 0 HB2 PRO A 40 45.030 -12.651 3.157 1.00 1.00 H new ATOM 0 HB3 PRO A 40 45.475 -14.076 2.239 1.00 1.00 H new ATOM 0 HG2 PRO A 40 42.914 -13.412 2.465 1.00 1.00 H new ATOM 0 HG3 PRO A 40 43.380 -15.100 2.548 1.00 1.00 H new ATOM 0 HD2 PRO A 40 42.610 -13.237 4.818 1.00 1.00 H new ATOM 0 HD3 PRO A 40 42.215 -14.932 4.613 1.00 1.00 H new ATOM 618 N ILE A 41 46.709 -13.596 6.345 1.00 1.00 N ATOM 619 CA ILE A 41 47.725 -12.806 7.046 1.00 1.00 C ATOM 620 C ILE A 41 48.448 -13.670 8.086 1.00 1.00 C ATOM 621 O ILE A 41 48.921 -13.168 9.105 1.00 1.00 O ATOM 622 CB ILE A 41 47.052 -11.611 7.732 1.00 1.00 C ATOM 623 CG1 ILE A 41 45.982 -11.038 6.794 1.00 1.00 C ATOM 624 CG2 ILE A 41 48.090 -10.522 8.047 1.00 1.00 C ATOM 625 CD1 ILE A 41 45.387 -9.774 7.407 1.00 1.00 C ATOM 0 H ILE A 41 46.151 -14.197 6.952 1.00 1.00 H new ATOM 0 HA ILE A 41 48.460 -12.446 6.326 1.00 1.00 H new ATOM 0 HB ILE A 41 46.597 -11.942 8.665 1.00 1.00 H new ATOM 0 HG12 ILE A 41 46.420 -10.811 5.822 1.00 1.00 H new ATOM 0 HG13 ILE A 41 45.198 -11.777 6.626 1.00 1.00 H new ATOM 0 HG21 ILE A 41 47.598 -9.680 8.534 1.00 1.00 H new ATOM 0 HG22 ILE A 41 48.854 -10.928 8.710 1.00 1.00 H new ATOM 0 HG23 ILE A 41 48.555 -10.184 7.121 1.00 1.00 H new ATOM 0 HD11 ILE A 41 44.627 -9.369 6.739 1.00 1.00 H new ATOM 0 HD12 ILE A 41 44.934 -10.015 8.369 1.00 1.00 H new ATOM 0 HD13 ILE A 41 46.175 -9.034 7.552 1.00 1.00 H new ATOM 637 N ARG A 42 48.530 -14.977 7.828 1.00 1.00 N ATOM 638 CA ARG A 42 49.202 -15.893 8.759 1.00 1.00 C ATOM 639 C ARG A 42 50.690 -15.975 8.463 1.00 1.00 C ATOM 640 O ARG A 42 51.527 -15.589 9.279 1.00 1.00 O ATOM 641 CB ARG A 42 48.586 -17.297 8.673 1.00 1.00 C ATOM 642 CG ARG A 42 49.109 -18.168 9.829 1.00 1.00 C ATOM 643 CD ARG A 42 48.551 -17.676 11.180 1.00 1.00 C ATOM 644 NE ARG A 42 49.464 -16.708 11.776 1.00 1.00 N ATOM 645 CZ ARG A 42 49.147 -16.062 12.892 1.00 1.00 C ATOM 646 NH1 ARG A 42 48.000 -16.286 13.473 1.00 1.00 N ATOM 647 NH2 ARG A 42 49.982 -15.199 13.403 1.00 1.00 N ATOM 0 H ARG A 42 48.146 -15.423 6.995 1.00 1.00 H new ATOM 0 HA ARG A 42 49.065 -15.500 9.767 1.00 1.00 H new ATOM 0 HB2 ARG A 42 47.499 -17.230 8.719 1.00 1.00 H new ATOM 0 HB3 ARG A 42 48.837 -17.756 7.717 1.00 1.00 H new ATOM 0 HG2 ARG A 42 48.820 -19.207 9.667 1.00 1.00 H new ATOM 0 HG3 ARG A 42 50.198 -18.139 9.848 1.00 1.00 H new ATOM 0 HD2 ARG A 42 47.571 -17.221 11.034 1.00 1.00 H new ATOM 0 HD3 ARG A 42 48.413 -18.521 11.855 1.00 1.00 H new ATOM 0 HE ARG A 42 50.362 -16.524 11.328 1.00 1.00 H new ATOM 0 HH11 ARG A 42 47.347 -16.958 13.070 1.00 1.00 H new ATOM 0 HH12 ARG A 42 47.757 -15.790 14.330 1.00 1.00 H new ATOM 0 HH21 ARG A 42 50.876 -15.022 12.945 1.00 1.00 H new ATOM 0 HH22 ARG A 42 49.740 -14.702 14.260 1.00 1.00 H new ATOM 661 N LYS A 43 50.998 -16.490 7.288 1.00 1.00 N ATOM 662 CA LYS A 43 52.392 -16.654 6.841 1.00 1.00 C ATOM 663 C LYS A 43 53.312 -17.026 8.001 1.00 1.00 C ATOM 664 O LYS A 43 54.511 -16.743 7.973 1.00 1.00 O ATOM 665 CB LYS A 43 52.900 -15.371 6.179 1.00 1.00 C ATOM 666 CG LYS A 43 52.777 -14.182 7.140 1.00 1.00 C ATOM 667 CD LYS A 43 53.536 -12.979 6.569 1.00 1.00 C ATOM 668 CE LYS A 43 52.838 -12.469 5.303 1.00 1.00 C ATOM 669 NZ LYS A 43 53.330 -11.100 4.980 1.00 1.00 N ATOM 0 H LYS A 43 50.304 -16.808 6.612 1.00 1.00 H new ATOM 0 HA LYS A 43 52.406 -17.467 6.115 1.00 1.00 H new ATOM 0 HB2 LYS A 43 53.940 -15.497 5.880 1.00 1.00 H new ATOM 0 HB3 LYS A 43 52.329 -15.173 5.272 1.00 1.00 H new ATOM 0 HG2 LYS A 43 51.727 -13.927 7.286 1.00 1.00 H new ATOM 0 HG3 LYS A 43 53.179 -14.448 8.117 1.00 1.00 H new ATOM 0 HD2 LYS A 43 53.585 -12.183 7.313 1.00 1.00 H new ATOM 0 HD3 LYS A 43 54.563 -13.263 6.338 1.00 1.00 H new ATOM 0 HE2 LYS A 43 53.035 -13.144 4.470 1.00 1.00 H new ATOM 0 HE3 LYS A 43 51.758 -12.453 5.452 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 52.856 -10.754 4.121 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 53.120 -10.460 5.772 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 54.357 -11.129 4.821 1.00 1.00 H new ATOM 683 N GLY A 44 52.743 -17.659 9.013 1.00 1.00 N ATOM 684 CA GLY A 44 53.519 -18.067 10.184 1.00 1.00 C ATOM 685 C GLY A 44 53.893 -16.854 11.020 1.00 1.00 C ATOM 686 O GLY A 44 53.200 -16.514 11.980 1.00 1.00 O ATOM 0 H GLY A 44 51.753 -17.903 9.053 1.00 1.00 H new ATOM 0 HA2 GLY A 44 52.940 -18.767 10.786 1.00 1.00 H new ATOM 0 HA3 GLY A 44 54.421 -18.590 9.866 1.00 1.00 H new ATOM 690 N GLN A 45 54.988 -16.200 10.640 1.00 1.00 N ATOM 691 CA GLN A 45 55.458 -15.004 11.356 1.00 1.00 C ATOM 692 C GLN A 45 55.231 -15.153 12.852 1.00 1.00 C ATOM 693 O GLN A 45 54.348 -14.520 13.432 1.00 1.00 O ATOM 694 CB GLN A 45 54.712 -13.777 10.847 1.00 1.00 C ATOM 695 CG GLN A 45 55.362 -12.506 11.392 1.00 1.00 C ATOM 696 CD GLN A 45 54.633 -11.283 10.848 1.00 1.00 C ATOM 697 OE1 GLN A 45 53.402 -11.405 10.433 1.00 1.00 O flip ATOM 698 NE2 GLN A 45 55.198 -10.191 10.797 1.00 1.00 N flip ATOM 0 H GLN A 45 55.568 -16.471 9.846 1.00 1.00 H new ATOM 0 HA GLN A 45 56.526 -14.886 11.174 1.00 1.00 H new ATOM 0 HB2 GLN A 45 54.722 -13.762 9.757 1.00 1.00 H new ATOM 0 HB3 GLN A 45 53.668 -13.822 11.156 1.00 1.00 H new ATOM 0 HG2 GLN A 45 55.328 -12.507 12.481 1.00 1.00 H new ATOM 0 HG3 GLN A 45 56.413 -12.472 11.106 1.00 1.00 H new ATOM 0 HE21 GLN A 45 56.160 -10.099 11.122 1.00 1.00 H new ATOM 0 HE22 GLN A 45 54.704 -9.378 10.430 1.00 1.00 H new ATOM 707 N ARG A 46 56.032 -16.007 13.460 1.00 1.00 N ATOM 708 CA ARG A 46 55.926 -16.266 14.889 1.00 1.00 C ATOM 709 C ARG A 46 57.239 -16.837 15.420 1.00 1.00 C ATOM 710 O ARG A 46 57.486 -16.833 16.627 1.00 1.00 O ATOM 711 CB ARG A 46 54.775 -17.251 15.153 1.00 1.00 C ATOM 712 CG ARG A 46 54.334 -17.190 16.628 1.00 1.00 C ATOM 713 CD ARG A 46 53.349 -16.033 16.852 1.00 1.00 C ATOM 714 NE ARG A 46 52.785 -16.110 18.199 1.00 1.00 N ATOM 715 CZ ARG A 46 51.673 -16.800 18.448 1.00 1.00 C ATOM 716 NH1 ARG A 46 51.066 -17.436 17.482 1.00 1.00 N ATOM 717 NH2 ARG A 46 51.191 -16.846 19.661 1.00 1.00 N ATOM 0 H ARG A 46 56.766 -16.536 12.988 1.00 1.00 H new ATOM 0 HA ARG A 46 55.720 -15.329 15.406 1.00 1.00 H new ATOM 0 HB2 ARG A 46 53.931 -17.014 14.506 1.00 1.00 H new ATOM 0 HB3 ARG A 46 55.092 -18.264 14.905 1.00 1.00 H new ATOM 0 HG2 ARG A 46 53.866 -18.133 16.912 1.00 1.00 H new ATOM 0 HG3 ARG A 46 55.206 -17.061 17.269 1.00 1.00 H new ATOM 0 HD2 ARG A 46 53.859 -15.079 16.716 1.00 1.00 H new ATOM 0 HD3 ARG A 46 52.550 -16.076 16.111 1.00 1.00 H new ATOM 0 HE ARG A 46 53.253 -15.625 18.964 1.00 1.00 H new ATOM 0 HH11 ARG A 46 51.443 -17.405 16.535 1.00 1.00 H new ATOM 0 HH12 ARG A 46 50.215 -17.964 17.675 1.00 1.00 H new ATOM 0 HH21 ARG A 46 51.666 -16.354 20.418 1.00 1.00 H new ATOM 0 HH22 ARG A 46 50.340 -17.374 19.852 1.00 1.00 H new ATOM 731 N ASP A 47 58.080 -17.323 14.510 1.00 1.00 N ATOM 732 CA ASP A 47 59.366 -17.890 14.900 1.00 1.00 C ATOM 733 C ASP A 47 60.353 -16.789 15.248 1.00 1.00 C ATOM 734 O ASP A 47 61.358 -17.030 15.917 1.00 1.00 O ATOM 735 CB ASP A 47 59.936 -18.769 13.781 1.00 1.00 C ATOM 736 CG ASP A 47 60.310 -17.914 12.575 1.00 1.00 C ATOM 737 OD1 ASP A 47 60.027 -16.728 12.603 1.00 1.00 O ATOM 738 OD2 ASP A 47 60.874 -18.459 11.640 1.00 1.00 O ATOM 0 H ASP A 47 57.896 -17.335 13.507 1.00 1.00 H new ATOM 0 HA ASP A 47 59.205 -18.510 15.782 1.00 1.00 H new ATOM 0 HB2 ASP A 47 60.814 -19.305 14.142 1.00 1.00 H new ATOM 0 HB3 ASP A 47 59.202 -19.520 13.489 1.00 1.00 H new ATOM 743 N LEU A 48 60.062 -15.577 14.793 1.00 1.00 N ATOM 744 CA LEU A 48 60.937 -14.448 15.071 1.00 1.00 C ATOM 745 C LEU A 48 60.987 -14.177 16.577 1.00 1.00 C ATOM 746 O LEU A 48 62.026 -13.789 17.111 1.00 1.00 O ATOM 747 CB LEU A 48 60.470 -13.201 14.297 1.00 1.00 C ATOM 748 CG LEU A 48 61.364 -11.993 14.623 1.00 1.00 C ATOM 749 CD1 LEU A 48 62.836 -12.316 14.316 1.00 1.00 C ATOM 750 CD2 LEU A 48 60.914 -10.798 13.773 1.00 1.00 C ATOM 0 H LEU A 48 59.237 -15.353 14.237 1.00 1.00 H new ATOM 0 HA LEU A 48 61.945 -14.692 14.736 1.00 1.00 H new ATOM 0 HB2 LEU A 48 60.496 -13.401 13.226 1.00 1.00 H new ATOM 0 HB3 LEU A 48 59.435 -12.974 14.554 1.00 1.00 H new ATOM 0 HG LEU A 48 61.274 -11.755 15.683 1.00 1.00 H new ATOM 0 HD11 LEU A 48 63.455 -11.451 14.552 1.00 1.00 H new ATOM 0 HD12 LEU A 48 63.155 -13.166 14.919 1.00 1.00 H new ATOM 0 HD13 LEU A 48 62.942 -12.560 13.259 1.00 1.00 H new ATOM 0 HD21 LEU A 48 61.542 -9.935 13.997 1.00 1.00 H new ATOM 0 HD22 LEU A 48 61.005 -11.049 12.716 1.00 1.00 H new ATOM 0 HD23 LEU A 48 59.875 -10.560 14.002 1.00 1.00 H new ATOM 762 N TYR A 49 59.857 -14.381 17.258 1.00 1.00 N ATOM 763 CA TYR A 49 59.793 -14.149 18.701 1.00 1.00 C ATOM 764 C TYR A 49 60.693 -15.126 19.462 1.00 1.00 C ATOM 765 O TYR A 49 61.403 -14.726 20.383 1.00 1.00 O ATOM 766 CB TYR A 49 58.343 -14.270 19.206 1.00 1.00 C ATOM 767 CG TYR A 49 57.479 -13.226 18.532 1.00 1.00 C ATOM 768 CD1 TYR A 49 57.043 -13.432 17.220 1.00 1.00 C ATOM 769 CD2 TYR A 49 57.106 -12.063 19.218 1.00 1.00 C ATOM 770 CE1 TYR A 49 56.238 -12.476 16.589 1.00 1.00 C ATOM 771 CE2 TYR A 49 56.301 -11.106 18.588 1.00 1.00 C ATOM 772 CZ TYR A 49 55.867 -11.314 17.272 1.00 1.00 C ATOM 773 OH TYR A 49 55.072 -10.372 16.651 1.00 1.00 O ATOM 0 H TYR A 49 58.984 -14.702 16.839 1.00 1.00 H new ATOM 0 HA TYR A 49 60.151 -13.137 18.888 1.00 1.00 H new ATOM 0 HB2 TYR A 49 57.956 -15.267 18.995 1.00 1.00 H new ATOM 0 HB3 TYR A 49 58.312 -14.138 20.288 1.00 1.00 H new ATOM 0 HD1 TYR A 49 57.328 -14.330 16.692 1.00 1.00 H new ATOM 0 HD2 TYR A 49 57.439 -11.904 20.233 1.00 1.00 H new ATOM 0 HE1 TYR A 49 55.904 -12.636 15.575 1.00 1.00 H new ATOM 0 HE2 TYR A 49 56.015 -10.208 19.116 1.00 1.00 H new ATOM 0 HH TYR A 49 54.907 -9.627 17.266 1.00 1.00 H new ATOM 783 N SER A 50 60.667 -16.404 19.081 1.00 1.00 N ATOM 784 CA SER A 50 61.495 -17.398 19.755 1.00 1.00 C ATOM 785 C SER A 50 62.968 -17.130 19.483 1.00 1.00 C ATOM 786 O SER A 50 63.807 -17.226 20.377 1.00 1.00 O ATOM 787 CB SER A 50 61.135 -18.804 19.277 1.00 1.00 C ATOM 788 OG SER A 50 59.737 -19.008 19.421 1.00 1.00 O ATOM 0 H SER A 50 60.091 -16.768 18.322 1.00 1.00 H new ATOM 0 HA SER A 50 61.310 -17.328 20.827 1.00 1.00 H new ATOM 0 HB2 SER A 50 61.427 -18.931 18.235 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.684 -19.548 19.855 1.00 1.00 H new ATOM 0 HG SER A 50 59.504 -19.909 19.113 1.00 1.00 H new ATOM 794 N GLY A 51 63.267 -16.797 18.235 1.00 1.00 N ATOM 795 CA GLY A 51 64.650 -16.515 17.834 1.00 1.00 C ATOM 796 C GLY A 51 65.197 -15.300 18.580 1.00 1.00 C ATOM 797 O GLY A 51 66.348 -14.909 18.389 1.00 1.00 O ATOM 0 H GLY A 51 62.582 -16.714 17.484 1.00 1.00 H new ATOM 0 HA2 GLY A 51 65.276 -17.384 18.037 1.00 1.00 H new ATOM 0 HA3 GLY A 51 64.692 -16.336 16.760 1.00 1.00 H new ATOM 801 N LEU A 52 64.363 -14.705 19.426 1.00 1.00 N ATOM 802 CA LEU A 52 64.781 -13.527 20.190 1.00 1.00 C ATOM 803 C LEU A 52 65.783 -13.903 21.275 1.00 1.00 C ATOM 804 O LEU A 52 66.508 -13.049 21.781 1.00 1.00 O ATOM 805 CB LEU A 52 63.568 -12.811 20.815 1.00 1.00 C ATOM 806 CG LEU A 52 64.033 -11.529 21.568 1.00 1.00 C ATOM 807 CD1 LEU A 52 63.035 -10.388 21.337 1.00 1.00 C ATOM 808 CD2 LEU A 52 64.125 -11.800 23.081 1.00 1.00 C ATOM 0 H LEU A 52 63.406 -15.011 19.601 1.00 1.00 H new ATOM 0 HA LEU A 52 65.266 -12.842 19.494 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.852 -12.546 20.037 1.00 1.00 H new ATOM 0 HB3 LEU A 52 63.056 -13.482 21.505 1.00 1.00 H new ATOM 0 HG LEU A 52 65.014 -11.248 21.184 1.00 1.00 H new ATOM 0 HD11 LEU A 52 63.371 -9.498 21.868 1.00 1.00 H new ATOM 0 HD12 LEU A 52 62.970 -10.171 20.271 1.00 1.00 H new ATOM 0 HD13 LEU A 52 62.053 -10.683 21.708 1.00 1.00 H new ATOM 0 HD21 LEU A 52 64.451 -10.895 23.594 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.146 -12.098 23.457 1.00 1.00 H new ATOM 0 HD23 LEU A 52 64.843 -12.600 23.264 1.00 1.00 H new ATOM 820 N ASN A 53 65.811 -15.180 21.635 1.00 1.00 N ATOM 821 CA ASN A 53 66.734 -15.660 22.675 1.00 1.00 C ATOM 822 C ASN A 53 68.087 -14.963 22.579 1.00 1.00 C ATOM 823 O ASN A 53 68.776 -14.797 23.585 1.00 1.00 O ATOM 824 CB ASN A 53 66.935 -17.181 22.569 1.00 1.00 C ATOM 825 CG ASN A 53 67.299 -17.553 21.136 1.00 1.00 C ATOM 826 OD1 ASN A 53 68.479 -17.674 20.805 1.00 1.00 O ATOM 827 ND2 ASN A 53 66.351 -17.736 20.259 1.00 1.00 N ATOM 0 H ASN A 53 65.214 -15.902 21.231 1.00 1.00 H new ATOM 0 HA ASN A 53 66.285 -15.423 23.640 1.00 1.00 H new ATOM 0 HB2 ASN A 53 67.724 -17.502 23.250 1.00 1.00 H new ATOM 0 HB3 ASN A 53 66.025 -17.700 22.869 1.00 1.00 H new ATOM 0 HD21 ASN A 53 66.586 -17.980 19.297 1.00 1.00 H new ATOM 0 HD22 ASN A 53 65.374 -17.635 20.535 1.00 1.00 H new ATOM 834 N GLN A 54 68.467 -14.560 21.371 1.00 1.00 N ATOM 835 CA GLN A 54 69.752 -13.887 21.173 1.00 1.00 C ATOM 836 C GLN A 54 70.889 -14.683 21.813 1.00 1.00 C ATOM 837 O GLN A 54 72.035 -14.236 21.799 1.00 1.00 O ATOM 838 CB GLN A 54 69.704 -12.466 21.764 1.00 1.00 C ATOM 839 CG GLN A 54 69.044 -11.506 20.765 1.00 1.00 C ATOM 840 CD GLN A 54 68.939 -10.109 21.367 1.00 1.00 C ATOM 841 OE1 GLN A 54 69.143 -9.942 22.644 1.00 1.00 O flip ATOM 842 NE2 GLN A 54 68.666 -9.144 20.653 1.00 1.00 N flip ATOM 0 H GLN A 54 67.914 -14.684 20.523 1.00 1.00 H new ATOM 0 HA GLN A 54 69.941 -13.821 20.101 1.00 1.00 H new ATOM 0 HB2 GLN A 54 69.146 -12.471 22.700 1.00 1.00 H new ATOM 0 HB3 GLN A 54 70.713 -12.125 21.997 1.00 1.00 H new ATOM 0 HG2 GLN A 54 69.627 -11.470 19.845 1.00 1.00 H new ATOM 0 HG3 GLN A 54 68.052 -11.871 20.500 1.00 1.00 H new ATOM 0 HE21 GLN A 54 68.507 -9.277 19.654 1.00 1.00 H new ATOM 0 HE22 GLN A 54 68.599 -8.211 21.060 1.00 1.00 H new ATOM 851 N ARG A 55 70.571 -15.864 22.360 1.00 1.00 N ATOM 852 CA ARG A 55 71.591 -16.719 22.987 1.00 1.00 C ATOM 853 C ARG A 55 72.670 -15.879 23.677 1.00 1.00 C ATOM 854 O ARG A 55 73.803 -15.791 23.202 1.00 1.00 O ATOM 855 CB ARG A 55 72.227 -17.655 21.927 1.00 1.00 C ATOM 856 CG ARG A 55 72.138 -17.018 20.533 1.00 1.00 C ATOM 857 CD ARG A 55 72.773 -17.950 19.498 1.00 1.00 C ATOM 858 NE ARG A 55 72.445 -17.498 18.150 1.00 1.00 N ATOM 859 CZ ARG A 55 73.043 -16.446 17.601 1.00 1.00 C ATOM 860 NH1 ARG A 55 73.961 -15.794 18.260 1.00 1.00 N ATOM 861 NH2 ARG A 55 72.707 -16.064 16.400 1.00 1.00 N ATOM 0 H ARG A 55 69.626 -16.247 22.382 1.00 1.00 H new ATOM 0 HA ARG A 55 71.104 -17.327 23.749 1.00 1.00 H new ATOM 0 HB2 ARG A 55 73.269 -17.848 22.181 1.00 1.00 H new ATOM 0 HB3 ARG A 55 71.716 -18.618 21.928 1.00 1.00 H new ATOM 0 HG2 ARG A 55 71.096 -16.829 20.275 1.00 1.00 H new ATOM 0 HG3 ARG A 55 72.647 -16.054 20.530 1.00 1.00 H new ATOM 0 HD2 ARG A 55 73.855 -17.970 19.630 1.00 1.00 H new ATOM 0 HD3 ARG A 55 72.415 -18.969 19.646 1.00 1.00 H new ATOM 0 HE ARG A 55 71.738 -18.003 17.615 1.00 1.00 H new ATOM 0 HH11 ARG A 55 74.222 -16.091 19.200 1.00 1.00 H new ATOM 0 HH12 ARG A 55 74.418 -14.987 17.835 1.00 1.00 H new ATOM 0 HH21 ARG A 55 71.988 -16.572 15.886 1.00 1.00 H new ATOM 0 HH22 ARG A 55 73.164 -15.257 15.975 1.00 1.00 H new ATOM 875 N ALA A 56 72.305 -15.265 24.800 1.00 1.00 N ATOM 876 CA ALA A 56 73.246 -14.429 25.553 1.00 1.00 C ATOM 877 C ALA A 56 74.117 -13.603 24.609 1.00 1.00 C ATOM 878 O ALA A 56 75.318 -13.844 24.485 1.00 1.00 O ATOM 879 CB ALA A 56 74.136 -15.312 26.429 1.00 1.00 C ATOM 0 H ALA A 56 71.373 -15.327 25.209 1.00 1.00 H new ATOM 0 HA ALA A 56 72.672 -13.748 26.181 1.00 1.00 H new ATOM 0 HB1 ALA A 56 74.833 -14.686 26.986 1.00 1.00 H new ATOM 0 HB2 ALA A 56 73.516 -15.875 27.127 1.00 1.00 H new ATOM 0 HB3 ALA A 56 74.694 -16.005 25.799 1.00 1.00 H new ATOM 885 N VAL A 57 73.499 -12.631 23.945 1.00 1.00 N ATOM 886 CA VAL A 57 74.220 -11.767 23.003 1.00 1.00 C ATOM 887 C VAL A 57 75.607 -11.417 23.549 1.00 1.00 C ATOM 888 O VAL A 57 76.480 -11.124 22.748 1.00 1.00 O ATOM 889 CB VAL A 57 73.425 -10.475 22.741 1.00 1.00 C ATOM 890 CG1 VAL A 57 73.023 -9.838 24.071 1.00 1.00 C ATOM 891 CG2 VAL A 57 74.287 -9.488 21.943 1.00 1.00 C ATOM 892 OXT VAL A 57 75.772 -11.447 24.756 1.00 1.00 O ATOM 0 H VAL A 57 72.506 -12.419 24.038 1.00 1.00 H new ATOM 0 HA VAL A 57 74.335 -12.310 22.065 1.00 1.00 H new ATOM 0 HB VAL A 57 72.529 -10.718 22.169 1.00 1.00 H new ATOM 0 HG11 VAL A 57 72.461 -8.924 23.881 1.00 1.00 H new ATOM 0 HG12 VAL A 57 72.403 -10.535 24.636 1.00 1.00 H new ATOM 0 HG13 VAL A 57 73.918 -9.601 24.646 1.00 1.00 H new ATOM 0 HG21 VAL A 57 73.720 -8.575 21.760 1.00 1.00 H new ATOM 0 HG22 VAL A 57 75.186 -9.249 22.511 1.00 1.00 H new ATOM 0 HG23 VAL A 57 74.568 -9.938 20.991 1.00 1.00 H new