USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 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 : amide:sc= -4.48! C(o=-4.5!,f=-3.5!) 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= -1.31 K(o=-1.3,f=-2.6!) USER MOD Single : A 54 GLN : amide:sc= -0.0495 K(o=-0.05,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 589 N GLU A 39 35.836 -13.318 10.538 1.00 1.00 N ATOM 590 CA GLU A 39 36.449 -13.880 11.739 1.00 1.00 C ATOM 591 C GLU A 39 37.975 -13.964 11.582 1.00 1.00 C ATOM 592 O GLU A 39 38.590 -14.945 12.000 1.00 1.00 O ATOM 593 CB GLU A 39 35.864 -15.269 12.010 1.00 1.00 C ATOM 594 CG GLU A 39 34.346 -15.147 12.174 1.00 1.00 C ATOM 595 CD GLU A 39 33.741 -16.506 12.509 1.00 1.00 C ATOM 596 OE1 GLU A 39 34.049 -17.458 11.812 1.00 1.00 O ATOM 597 OE2 GLU A 39 32.977 -16.574 13.459 1.00 1.00 O ATOM 0 HA GLU A 39 36.232 -13.227 12.585 1.00 1.00 H new ATOM 0 HB2 GLU A 39 36.101 -15.944 11.188 1.00 1.00 H new ATOM 0 HB3 GLU A 39 36.307 -15.695 12.910 1.00 1.00 H new ATOM 0 HG2 GLU A 39 34.115 -14.433 12.965 1.00 1.00 H new ATOM 0 HG3 GLU A 39 33.904 -14.760 11.256 1.00 1.00 H new ATOM 604 N PRO A 40 38.597 -12.951 11.004 1.00 1.00 N ATOM 605 CA PRO A 40 40.084 -12.917 10.811 1.00 1.00 C ATOM 606 C PRO A 40 40.835 -12.830 12.141 1.00 1.00 C ATOM 607 O PRO A 40 41.929 -12.275 12.213 1.00 1.00 O ATOM 608 CB PRO A 40 40.317 -11.655 9.958 1.00 1.00 C ATOM 609 CG PRO A 40 39.135 -10.784 10.233 1.00 1.00 C ATOM 610 CD PRO A 40 37.962 -11.733 10.467 1.00 1.00 C ATOM 0 HA PRO A 40 40.456 -13.826 10.338 1.00 1.00 H new ATOM 0 HB2 PRO A 40 41.247 -11.158 10.233 1.00 1.00 H new ATOM 0 HB3 PRO A 40 40.389 -11.901 8.899 1.00 1.00 H new ATOM 0 HG2 PRO A 40 39.308 -10.154 11.106 1.00 1.00 H new ATOM 0 HG3 PRO A 40 38.937 -10.118 9.393 1.00 1.00 H new ATOM 0 HD2 PRO A 40 37.242 -11.314 11.170 1.00 1.00 H new ATOM 0 HD3 PRO A 40 37.422 -11.938 9.542 1.00 1.00 H new ATOM 618 N ILE A 41 40.230 -13.379 13.188 1.00 1.00 N ATOM 619 CA ILE A 41 40.831 -13.369 14.528 1.00 1.00 C ATOM 620 C ILE A 41 41.429 -14.742 14.852 1.00 1.00 C ATOM 621 O ILE A 41 41.897 -14.976 15.965 1.00 1.00 O ATOM 622 CB ILE A 41 39.771 -12.971 15.609 1.00 1.00 C ATOM 623 CG1 ILE A 41 38.370 -12.795 14.982 1.00 1.00 C ATOM 624 CG2 ILE A 41 40.170 -11.663 16.306 1.00 1.00 C ATOM 625 CD1 ILE A 41 38.273 -11.478 14.189 1.00 1.00 C ATOM 0 H ILE A 41 39.321 -13.839 13.140 1.00 1.00 H new ATOM 0 HA ILE A 41 41.628 -12.626 14.540 1.00 1.00 H new ATOM 0 HB ILE A 41 39.737 -13.780 16.339 1.00 1.00 H new ATOM 0 HG12 ILE A 41 38.156 -13.636 14.322 1.00 1.00 H new ATOM 0 HG13 ILE A 41 37.614 -12.806 15.767 1.00 1.00 H new ATOM 0 HG21 ILE A 41 39.419 -11.405 17.053 1.00 1.00 H new ATOM 0 HG22 ILE A 41 41.137 -11.790 16.792 1.00 1.00 H new ATOM 0 HG23 ILE A 41 40.237 -10.863 15.568 1.00 1.00 H new ATOM 0 HD11 ILE A 41 37.275 -11.384 13.760 1.00 1.00 H new ATOM 0 HD12 ILE A 41 38.462 -10.637 14.856 1.00 1.00 H new ATOM 0 HD13 ILE A 41 39.013 -11.480 13.389 1.00 1.00 H new ATOM 637 N ARG A 42 41.414 -15.643 13.873 1.00 1.00 N ATOM 638 CA ARG A 42 41.963 -16.994 14.067 1.00 1.00 C ATOM 639 C ARG A 42 43.304 -17.138 13.355 1.00 1.00 C ATOM 640 O ARG A 42 43.358 -17.455 12.166 1.00 1.00 O ATOM 641 CB ARG A 42 40.991 -18.048 13.532 1.00 1.00 C ATOM 642 CG ARG A 42 39.668 -17.942 14.288 1.00 1.00 C ATOM 643 CD ARG A 42 38.768 -19.115 13.908 1.00 1.00 C ATOM 644 NE ARG A 42 39.255 -20.330 14.550 1.00 1.00 N ATOM 645 CZ ARG A 42 38.657 -21.500 14.363 1.00 1.00 C ATOM 646 NH1 ARG A 42 37.608 -21.581 13.591 1.00 1.00 N ATOM 647 NH2 ARG A 42 39.117 -22.568 14.955 1.00 1.00 N ATOM 0 H ARG A 42 41.033 -15.470 12.943 1.00 1.00 H new ATOM 0 HA ARG A 42 42.109 -17.146 15.136 1.00 1.00 H new ATOM 0 HB2 ARG A 42 40.826 -17.900 12.465 1.00 1.00 H new ATOM 0 HB3 ARG A 42 41.414 -19.045 13.654 1.00 1.00 H new ATOM 0 HG2 ARG A 42 39.850 -17.943 15.363 1.00 1.00 H new ATOM 0 HG3 ARG A 42 39.175 -17.000 14.049 1.00 1.00 H new ATOM 0 HD2 ARG A 42 37.742 -18.914 14.216 1.00 1.00 H new ATOM 0 HD3 ARG A 42 38.757 -19.243 12.826 1.00 1.00 H new ATOM 0 HE ARG A 42 40.074 -20.280 15.156 1.00 1.00 H new ATOM 0 HH11 ARG A 42 37.247 -20.745 13.131 1.00 1.00 H new ATOM 0 HH12 ARG A 42 37.149 -22.480 13.447 1.00 1.00 H new ATOM 0 HH21 ARG A 42 39.935 -22.503 15.561 1.00 1.00 H new ATOM 0 HH22 ARG A 42 38.658 -23.468 14.812 1.00 1.00 H new ATOM 661 N LYS A 43 44.385 -16.903 14.093 1.00 1.00 N ATOM 662 CA LYS A 43 45.718 -17.004 13.528 1.00 1.00 C ATOM 663 C LYS A 43 46.789 -16.912 14.631 1.00 1.00 C ATOM 664 O LYS A 43 46.688 -16.080 15.533 1.00 1.00 O ATOM 665 CB LYS A 43 45.905 -15.879 12.510 1.00 1.00 C ATOM 666 CG LYS A 43 45.746 -14.518 13.188 1.00 1.00 C ATOM 667 CD LYS A 43 45.979 -13.420 12.157 1.00 1.00 C ATOM 668 CE LYS A 43 45.776 -12.055 12.817 1.00 1.00 C ATOM 669 NZ LYS A 43 45.971 -10.979 11.806 1.00 1.00 N ATOM 0 H LYS A 43 44.360 -16.643 15.079 1.00 1.00 H new ATOM 0 HA LYS A 43 45.831 -17.971 13.037 1.00 1.00 H new ATOM 0 HB2 LYS A 43 46.892 -15.953 12.054 1.00 1.00 H new ATOM 0 HB3 LYS A 43 45.175 -15.981 11.707 1.00 1.00 H new ATOM 0 HG2 LYS A 43 44.748 -14.426 13.618 1.00 1.00 H new ATOM 0 HG3 LYS A 43 46.457 -14.421 14.009 1.00 1.00 H new ATOM 0 HD2 LYS A 43 46.988 -13.494 11.752 1.00 1.00 H new ATOM 0 HD3 LYS A 43 45.290 -13.538 11.321 1.00 1.00 H new ATOM 0 HE2 LYS A 43 44.775 -11.991 13.243 1.00 1.00 H new ATOM 0 HE3 LYS A 43 46.481 -11.928 13.639 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 45.833 -10.051 12.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 46.935 -11.036 11.419 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 45.282 -11.097 11.036 1.00 1.00 H new ATOM 683 N GLY A 44 47.809 -17.773 14.567 1.00 1.00 N ATOM 684 CA GLY A 44 48.876 -17.750 15.580 1.00 1.00 C ATOM 685 C GLY A 44 49.732 -16.488 15.467 1.00 1.00 C ATOM 686 O GLY A 44 49.940 -15.781 16.455 1.00 1.00 O ATOM 0 H GLY A 44 47.921 -18.482 13.842 1.00 1.00 H new ATOM 0 HA2 GLY A 44 48.435 -17.803 16.575 1.00 1.00 H new ATOM 0 HA3 GLY A 44 49.508 -18.631 15.464 1.00 1.00 H new ATOM 690 N GLN A 45 50.226 -16.209 14.261 1.00 1.00 N ATOM 691 CA GLN A 45 51.060 -15.025 14.040 1.00 1.00 C ATOM 692 C GLN A 45 52.195 -14.967 15.057 1.00 1.00 C ATOM 693 O GLN A 45 52.114 -14.258 16.058 1.00 1.00 O ATOM 694 CB GLN A 45 50.192 -13.767 14.152 1.00 1.00 C ATOM 695 CG GLN A 45 50.845 -12.606 13.402 1.00 1.00 C ATOM 696 CD GLN A 45 52.190 -12.265 14.032 1.00 1.00 C ATOM 697 OE1 GLN A 45 53.214 -12.258 13.349 1.00 1.00 O ATOM 698 NE2 GLN A 45 52.247 -11.984 15.304 1.00 1.00 N ATOM 0 H GLN A 45 50.067 -16.778 13.430 1.00 1.00 H new ATOM 0 HA GLN A 45 51.498 -15.082 13.043 1.00 1.00 H new ATOM 0 HB2 GLN A 45 49.201 -13.963 13.742 1.00 1.00 H new ATOM 0 HB3 GLN A 45 50.057 -13.502 15.201 1.00 1.00 H new ATOM 0 HG2 GLN A 45 50.983 -12.872 12.354 1.00 1.00 H new ATOM 0 HG3 GLN A 45 50.192 -11.734 13.427 1.00 1.00 H new ATOM 0 HE21 GLN A 45 51.396 -11.991 15.866 1.00 1.00 H new ATOM 0 HE22 GLN A 45 53.142 -11.757 15.737 1.00 1.00 H new ATOM 707 N ARG A 46 53.253 -15.718 14.781 1.00 1.00 N ATOM 708 CA ARG A 46 54.413 -15.755 15.667 1.00 1.00 C ATOM 709 C ARG A 46 55.531 -16.594 15.057 1.00 1.00 C ATOM 710 O ARG A 46 56.663 -16.581 15.539 1.00 1.00 O ATOM 711 CB ARG A 46 54.011 -16.339 17.022 1.00 1.00 C ATOM 712 CG ARG A 46 53.542 -17.786 16.843 1.00 1.00 C ATOM 713 CD ARG A 46 52.773 -18.236 18.097 1.00 1.00 C ATOM 714 NE ARG A 46 53.287 -17.543 19.280 1.00 1.00 N ATOM 715 CZ ARG A 46 52.501 -17.245 20.316 1.00 1.00 C ATOM 716 NH1 ARG A 46 51.240 -17.588 20.308 1.00 1.00 N ATOM 717 NH2 ARG A 46 52.993 -16.610 21.344 1.00 1.00 N ATOM 0 H ARG A 46 53.334 -16.309 13.953 1.00 1.00 H new ATOM 0 HA ARG A 46 54.777 -14.737 15.803 1.00 1.00 H new ATOM 0 HB2 ARG A 46 54.856 -16.303 17.709 1.00 1.00 H new ATOM 0 HB3 ARG A 46 53.215 -15.741 17.465 1.00 1.00 H new ATOM 0 HG2 ARG A 46 52.903 -17.866 15.964 1.00 1.00 H new ATOM 0 HG3 ARG A 46 54.399 -18.439 16.675 1.00 1.00 H new ATOM 0 HD2 ARG A 46 51.710 -18.026 17.976 1.00 1.00 H new ATOM 0 HD3 ARG A 46 52.872 -19.314 18.226 1.00 1.00 H new ATOM 0 HE ARG A 46 54.272 -17.281 19.313 1.00 1.00 H new ATOM 0 HH11 ARG A 46 50.852 -18.086 19.507 1.00 1.00 H new ATOM 0 HH12 ARG A 46 50.644 -17.358 21.103 1.00 1.00 H new ATOM 0 HH21 ARG A 46 53.977 -16.342 21.355 1.00 1.00 H new ATOM 0 HH22 ARG A 46 52.393 -16.381 22.137 1.00 1.00 H new ATOM 731 N ASP A 47 55.206 -17.321 13.992 1.00 1.00 N ATOM 732 CA ASP A 47 56.191 -18.164 13.313 1.00 1.00 C ATOM 733 C ASP A 47 56.790 -17.421 12.129 1.00 1.00 C ATOM 734 O ASP A 47 57.654 -17.947 11.427 1.00 1.00 O ATOM 735 CB ASP A 47 55.538 -19.459 12.821 1.00 1.00 C ATOM 736 CG ASP A 47 54.996 -20.252 14.005 1.00 1.00 C ATOM 737 OD1 ASP A 47 55.436 -19.998 15.114 1.00 1.00 O ATOM 738 OD2 ASP A 47 54.150 -21.103 13.785 1.00 1.00 O ATOM 0 H ASP A 47 54.273 -17.345 13.580 1.00 1.00 H new ATOM 0 HA ASP A 47 56.980 -18.409 14.024 1.00 1.00 H new ATOM 0 HB2 ASP A 47 54.730 -19.228 12.127 1.00 1.00 H new ATOM 0 HB3 ASP A 47 56.266 -20.058 12.274 1.00 1.00 H new ATOM 743 N LEU A 48 56.326 -16.196 11.908 1.00 1.00 N ATOM 744 CA LEU A 48 56.833 -15.402 10.795 1.00 1.00 C ATOM 745 C LEU A 48 58.328 -15.129 10.999 1.00 1.00 C ATOM 746 O LEU A 48 59.097 -15.099 10.040 1.00 1.00 O ATOM 747 CB LEU A 48 56.045 -14.077 10.669 1.00 1.00 C ATOM 748 CG LEU A 48 55.965 -13.627 9.200 1.00 1.00 C ATOM 749 CD1 LEU A 48 55.188 -12.308 9.117 1.00 1.00 C ATOM 750 CD2 LEU A 48 57.378 -13.437 8.619 1.00 1.00 C ATOM 0 H LEU A 48 55.612 -15.737 12.474 1.00 1.00 H new ATOM 0 HA LEU A 48 56.699 -15.960 9.868 1.00 1.00 H new ATOM 0 HB2 LEU A 48 55.040 -14.207 11.070 1.00 1.00 H new ATOM 0 HB3 LEU A 48 56.528 -13.303 11.265 1.00 1.00 H new ATOM 0 HG LEU A 48 55.452 -14.394 8.620 1.00 1.00 H new ATOM 0 HD11 LEU A 48 55.129 -11.985 8.078 1.00 1.00 H new ATOM 0 HD12 LEU A 48 54.182 -12.453 9.510 1.00 1.00 H new ATOM 0 HD13 LEU A 48 55.700 -11.546 9.705 1.00 1.00 H new ATOM 0 HD21 LEU A 48 57.304 -13.119 7.579 1.00 1.00 H new ATOM 0 HD22 LEU A 48 57.909 -12.678 9.194 1.00 1.00 H new ATOM 0 HD23 LEU A 48 57.923 -14.380 8.672 1.00 1.00 H new ATOM 762 N TYR A 49 58.734 -14.936 12.256 1.00 1.00 N ATOM 763 CA TYR A 49 60.142 -14.668 12.554 1.00 1.00 C ATOM 764 C TYR A 49 61.028 -15.840 12.133 1.00 1.00 C ATOM 765 O TYR A 49 62.144 -15.637 11.656 1.00 1.00 O ATOM 766 CB TYR A 49 60.343 -14.377 14.051 1.00 1.00 C ATOM 767 CG TYR A 49 59.734 -13.036 14.390 1.00 1.00 C ATOM 768 CD1 TYR A 49 60.454 -11.862 14.135 1.00 1.00 C ATOM 769 CD2 TYR A 49 58.455 -12.962 14.958 1.00 1.00 C ATOM 770 CE1 TYR A 49 59.899 -10.618 14.446 1.00 1.00 C ATOM 771 CE2 TYR A 49 57.898 -11.714 15.269 1.00 1.00 C ATOM 772 CZ TYR A 49 58.621 -10.542 15.012 1.00 1.00 C ATOM 773 OH TYR A 49 58.074 -9.313 15.319 1.00 1.00 O ATOM 0 H TYR A 49 58.120 -14.960 13.070 1.00 1.00 H new ATOM 0 HA TYR A 49 60.433 -13.787 11.982 1.00 1.00 H new ATOM 0 HB2 TYR A 49 59.879 -15.161 14.650 1.00 1.00 H new ATOM 0 HB3 TYR A 49 61.406 -14.377 14.293 1.00 1.00 H new ATOM 0 HD1 TYR A 49 61.440 -11.918 13.697 1.00 1.00 H new ATOM 0 HD2 TYR A 49 57.899 -13.866 15.156 1.00 1.00 H new ATOM 0 HE1 TYR A 49 60.457 -9.714 14.249 1.00 1.00 H new ATOM 0 HE2 TYR A 49 56.912 -11.656 15.706 1.00 1.00 H new ATOM 0 HH TYR A 49 57.181 -9.439 15.703 1.00 1.00 H new ATOM 783 N SER A 50 60.534 -17.061 12.313 1.00 1.00 N ATOM 784 CA SER A 50 61.303 -18.250 11.943 1.00 1.00 C ATOM 785 C SER A 50 61.585 -18.276 10.448 1.00 1.00 C ATOM 786 O SER A 50 62.703 -18.565 10.021 1.00 1.00 O ATOM 787 CB SER A 50 60.526 -19.502 12.333 1.00 1.00 C ATOM 788 OG SER A 50 60.369 -19.534 13.744 1.00 1.00 O ATOM 0 H SER A 50 59.614 -17.255 12.709 1.00 1.00 H new ATOM 0 HA SER A 50 62.255 -18.221 12.474 1.00 1.00 H new ATOM 0 HB2 SER A 50 59.551 -19.505 11.846 1.00 1.00 H new ATOM 0 HB3 SER A 50 61.055 -20.393 11.994 1.00 1.00 H new ATOM 0 HG SER A 50 59.868 -20.337 13.999 1.00 1.00 H new ATOM 794 N GLY A 51 60.565 -17.969 9.661 1.00 1.00 N ATOM 795 CA GLY A 51 60.718 -17.954 8.206 1.00 1.00 C ATOM 796 C GLY A 51 61.596 -16.782 7.774 1.00 1.00 C ATOM 797 O GLY A 51 61.784 -16.546 6.578 1.00 1.00 O ATOM 0 H GLY A 51 59.632 -17.729 9.995 1.00 1.00 H new ATOM 0 HA2 GLY A 51 61.162 -18.892 7.871 1.00 1.00 H new ATOM 0 HA3 GLY A 51 59.739 -17.877 7.732 1.00 1.00 H new ATOM 801 N LEU A 52 62.134 -16.045 8.752 1.00 1.00 N ATOM 802 CA LEU A 52 62.993 -14.897 8.447 1.00 1.00 C ATOM 803 C LEU A 52 64.248 -15.358 7.728 1.00 1.00 C ATOM 804 O LEU A 52 64.777 -14.643 6.882 1.00 1.00 O ATOM 805 CB LEU A 52 63.367 -14.114 9.728 1.00 1.00 C ATOM 806 CG LEU A 52 64.222 -12.849 9.422 1.00 1.00 C ATOM 807 CD1 LEU A 52 65.694 -13.208 9.092 1.00 1.00 C ATOM 808 CD2 LEU A 52 63.608 -12.040 8.266 1.00 1.00 C ATOM 0 H LEU A 52 61.993 -16.219 9.747 1.00 1.00 H new ATOM 0 HA LEU A 52 62.434 -14.225 7.796 1.00 1.00 H new ATOM 0 HB2 LEU A 52 62.456 -13.817 10.248 1.00 1.00 H new ATOM 0 HB3 LEU A 52 63.920 -14.768 10.402 1.00 1.00 H new ATOM 0 HG LEU A 52 64.221 -12.239 10.325 1.00 1.00 H new ATOM 0 HD11 LEU A 52 66.253 -12.296 8.885 1.00 1.00 H new ATOM 0 HD12 LEU A 52 66.142 -13.724 9.941 1.00 1.00 H new ATOM 0 HD13 LEU A 52 65.723 -13.857 8.217 1.00 1.00 H new ATOM 0 HD21 LEU A 52 64.222 -11.161 8.070 1.00 1.00 H new ATOM 0 HD22 LEU A 52 63.566 -12.660 7.370 1.00 1.00 H new ATOM 0 HD23 LEU A 52 62.600 -11.725 8.537 1.00 1.00 H new ATOM 820 N ASN A 53 64.725 -16.551 8.076 1.00 1.00 N ATOM 821 CA ASN A 53 65.941 -17.103 7.443 1.00 1.00 C ATOM 822 C ASN A 53 66.033 -16.685 5.976 1.00 1.00 C ATOM 823 O ASN A 53 67.129 -16.580 5.426 1.00 1.00 O ATOM 824 CB ASN A 53 65.955 -18.639 7.531 1.00 1.00 C ATOM 825 CG ASN A 53 64.634 -19.182 7.016 1.00 1.00 C ATOM 826 OD1 ASN A 53 64.516 -19.523 5.838 1.00 1.00 O ATOM 827 ND2 ASN A 53 63.622 -19.265 7.829 1.00 1.00 N ATOM 0 H ASN A 53 64.302 -17.154 8.782 1.00 1.00 H new ATOM 0 HA ASN A 53 66.799 -16.703 7.983 1.00 1.00 H new ATOM 0 HB2 ASN A 53 66.781 -19.041 6.944 1.00 1.00 H new ATOM 0 HB3 ASN A 53 66.114 -18.954 8.562 1.00 1.00 H new ATOM 0 HD21 ASN A 53 62.725 -19.614 7.492 1.00 1.00 H new ATOM 0 HD22 ASN A 53 63.726 -18.981 8.803 1.00 1.00 H new ATOM 834 N GLN A 54 64.877 -16.428 5.354 1.00 1.00 N ATOM 835 CA GLN A 54 64.840 -16.006 3.951 1.00 1.00 C ATOM 836 C GLN A 54 65.827 -16.810 3.112 1.00 1.00 C ATOM 837 O GLN A 54 66.147 -16.412 1.992 1.00 1.00 O ATOM 838 CB GLN A 54 65.153 -14.504 3.845 1.00 1.00 C ATOM 839 CG GLN A 54 63.897 -13.683 4.175 1.00 1.00 C ATOM 840 CD GLN A 54 64.265 -12.214 4.343 1.00 1.00 C ATOM 841 OE1 GLN A 54 65.357 -11.895 4.811 1.00 1.00 O ATOM 842 NE2 GLN A 54 63.412 -11.294 3.985 1.00 1.00 N ATOM 0 H GLN A 54 63.961 -16.504 5.797 1.00 1.00 H new ATOM 0 HA GLN A 54 63.838 -16.191 3.564 1.00 1.00 H new ATOM 0 HB2 GLN A 54 65.959 -14.243 4.530 1.00 1.00 H new ATOM 0 HB3 GLN A 54 65.500 -14.266 2.839 1.00 1.00 H new ATOM 0 HG2 GLN A 54 63.161 -13.793 3.379 1.00 1.00 H new ATOM 0 HG3 GLN A 54 63.437 -14.058 5.089 1.00 1.00 H new ATOM 0 HE21 GLN A 54 62.507 -11.561 3.597 1.00 1.00 H new ATOM 0 HE22 GLN A 54 63.650 -10.308 4.093 1.00 1.00 H new ATOM 851 N ARG A 55 66.301 -17.938 3.671 1.00 1.00 N ATOM 852 CA ARG A 55 67.263 -18.821 2.974 1.00 1.00 C ATOM 853 C ARG A 55 68.093 -18.031 1.971 1.00 1.00 C ATOM 854 O ARG A 55 67.927 -18.168 0.758 1.00 1.00 O ATOM 855 CB ARG A 55 66.537 -19.969 2.245 1.00 1.00 C ATOM 856 CG ARG A 55 65.360 -19.433 1.396 1.00 1.00 C ATOM 857 CD ARG A 55 64.054 -19.420 2.214 1.00 1.00 C ATOM 858 NE ARG A 55 62.951 -18.912 1.392 1.00 1.00 N ATOM 859 CZ ARG A 55 61.970 -18.156 1.901 1.00 1.00 C ATOM 860 NH1 ARG A 55 61.971 -17.819 3.165 1.00 1.00 N ATOM 861 NH2 ARG A 55 60.998 -17.747 1.128 1.00 1.00 N ATOM 0 H ARG A 55 66.036 -18.262 4.601 1.00 1.00 H new ATOM 0 HA ARG A 55 67.923 -19.246 3.731 1.00 1.00 H new ATOM 0 HB2 ARG A 55 67.241 -20.499 1.603 1.00 1.00 H new ATOM 0 HB3 ARG A 55 66.165 -20.689 2.974 1.00 1.00 H new ATOM 0 HG2 ARG A 55 65.586 -18.425 1.048 1.00 1.00 H new ATOM 0 HG3 ARG A 55 65.233 -20.055 0.510 1.00 1.00 H new ATOM 0 HD2 ARG A 55 63.824 -20.427 2.563 1.00 1.00 H new ATOM 0 HD3 ARG A 55 64.176 -18.796 3.099 1.00 1.00 H new ATOM 0 HE ARG A 55 62.930 -19.142 0.399 1.00 1.00 H new ATOM 0 HH11 ARG A 55 62.725 -18.133 3.776 1.00 1.00 H new ATOM 0 HH12 ARG A 55 61.217 -17.243 3.540 1.00 1.00 H new ATOM 0 HH21 ARG A 55 60.989 -18.004 0.141 1.00 1.00 H new ATOM 0 HH22 ARG A 55 60.249 -17.171 1.512 1.00 1.00 H new ATOM 875 N ALA A 56 68.966 -17.186 2.487 1.00 1.00 N ATOM 876 CA ALA A 56 69.800 -16.350 1.621 1.00 1.00 C ATOM 877 C ALA A 56 68.936 -15.683 0.550 1.00 1.00 C ATOM 878 O ALA A 56 69.098 -15.944 -0.640 1.00 1.00 O ATOM 879 CB ALA A 56 70.874 -17.201 0.945 1.00 1.00 C ATOM 0 H ALA A 56 69.121 -17.056 3.487 1.00 1.00 H new ATOM 0 HA ALA A 56 70.278 -15.584 2.232 1.00 1.00 H new ATOM 0 HB1 ALA A 56 71.488 -16.569 0.303 1.00 1.00 H new ATOM 0 HB2 ALA A 56 71.502 -17.666 1.705 1.00 1.00 H new ATOM 0 HB3 ALA A 56 70.399 -17.976 0.343 1.00 1.00 H new ATOM 885 N VAL A 57 68.017 -14.825 0.987 1.00 1.00 N ATOM 886 CA VAL A 57 67.122 -14.121 0.057 1.00 1.00 C ATOM 887 C VAL A 57 66.670 -15.042 -1.075 1.00 1.00 C ATOM 888 O VAL A 57 65.682 -15.735 -0.891 1.00 1.00 O ATOM 889 CB VAL A 57 67.841 -12.908 -0.534 1.00 1.00 C ATOM 890 CG1 VAL A 57 66.892 -12.147 -1.463 1.00 1.00 C ATOM 891 CG2 VAL A 57 68.292 -11.984 0.599 1.00 1.00 C ATOM 892 OXT VAL A 57 67.316 -15.037 -2.109 1.00 1.00 O ATOM 0 H VAL A 57 67.869 -14.598 1.970 1.00 1.00 H new ATOM 0 HA VAL A 57 66.242 -13.797 0.613 1.00 1.00 H new ATOM 0 HB VAL A 57 68.709 -13.244 -1.101 1.00 1.00 H new ATOM 0 HG11 VAL A 57 67.408 -11.283 -1.882 1.00 1.00 H new ATOM 0 HG12 VAL A 57 66.569 -12.804 -2.271 1.00 1.00 H new ATOM 0 HG13 VAL A 57 66.022 -11.811 -0.899 1.00 1.00 H new ATOM 0 HG21 VAL A 57 68.805 -11.118 0.180 1.00 1.00 H new ATOM 0 HG22 VAL A 57 67.422 -11.651 1.165 1.00 1.00 H new ATOM 0 HG23 VAL A 57 68.971 -12.523 1.260 1.00 1.00 H new