USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 1 ARG N :NH3+ -173:sc= -6.06! (180deg=-6.52!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -4.86! C(o=-4.9!,f=-5.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 69:sc= -3.46! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.513 -0.733 -2.724 1.00 0.00 N ATOM 2 CA ARG A 1 -7.068 -0.594 -2.771 1.00 0.00 C ATOM 3 C ARG A 1 -6.683 0.831 -3.169 1.00 0.00 C ATOM 4 O ARG A 1 -5.818 1.032 -4.021 1.00 0.00 O ATOM 5 CB ARG A 1 -6.454 -1.577 -3.770 1.00 0.00 C ATOM 6 CG ARG A 1 -5.218 -2.260 -3.178 1.00 0.00 C ATOM 7 CD ARG A 1 -5.174 -3.741 -3.562 1.00 0.00 C ATOM 8 NE ARG A 1 -3.819 -4.287 -3.319 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.349 -4.614 -2.108 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.118 -4.455 -1.024 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.107 -5.102 -1.982 1.00 0.00 N ATOM 0 H1 ARG A 1 -8.760 -1.667 -2.339 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.914 0.009 -2.115 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.902 -0.641 -3.684 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.682 -0.813 -1.776 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.193 -2.330 -4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.180 -1.049 -4.683 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.317 -1.761 -3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.229 -2.162 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.909 -4.298 -2.981 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.441 -3.861 -4.612 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.206 -4.422 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.063 -4.084 -1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.759 -4.705 -0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.521 -5.224 -2.808 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.748 -5.351 -1.060 1.00 0.00 H new ATOM 22 N GLY A 2 -7.343 1.788 -2.531 1.00 0.00 N ATOM 23 CA GLY A 2 -7.082 3.190 -2.807 1.00 0.00 C ATOM 24 C GLY A 2 -7.676 4.083 -1.717 1.00 0.00 C ATOM 25 O GLY A 2 -7.044 5.045 -1.284 1.00 0.00 O ATOM 0 H GLY A 2 -8.058 1.619 -1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.007 3.357 -2.873 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.507 3.459 -3.774 1.00 0.00 H new ATOM 29 N LEU A 3 -8.887 3.735 -1.306 1.00 0.00 N ATOM 30 CA LEU A 3 -9.574 4.493 -0.276 1.00 0.00 C ATOM 31 C LEU A 3 -9.087 4.035 1.100 1.00 0.00 C ATOM 32 O LEU A 3 -8.673 2.887 1.267 1.00 0.00 O ATOM 33 CB LEU A 3 -11.090 4.391 -0.456 1.00 0.00 C ATOM 34 CG LEU A 3 -11.686 5.210 -1.603 1.00 0.00 C ATOM 35 CD1 LEU A 3 -11.349 6.694 -1.449 1.00 0.00 C ATOM 36 CD2 LEU A 3 -11.243 4.659 -2.959 1.00 0.00 C ATOM 0 H LEU A 3 -9.409 2.938 -1.669 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.336 5.553 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.348 3.343 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.568 4.702 0.473 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.771 5.120 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.784 7.254 -2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.756 7.064 -0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.267 6.824 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.681 5.259 -3.756 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.156 4.698 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.576 3.626 -3.058 1.00 0.00 H new ATOM 47 N ARG A 4 -9.151 4.954 2.052 1.00 0.00 N ATOM 48 CA ARG A 4 -8.720 4.659 3.409 1.00 0.00 C ATOM 49 C ARG A 4 -9.849 3.978 4.187 1.00 0.00 C ATOM 50 O ARG A 4 -10.770 4.643 4.659 1.00 0.00 O ATOM 51 CB ARG A 4 -8.299 5.932 4.144 1.00 0.00 C ATOM 52 CG ARG A 4 -9.381 7.009 4.038 1.00 0.00 C ATOM 53 CD ARG A 4 -8.924 8.160 3.139 1.00 0.00 C ATOM 54 NE ARG A 4 -7.683 8.760 3.675 1.00 0.00 N ATOM 55 CZ ARG A 4 -6.813 9.468 2.942 1.00 0.00 C ATOM 56 NH1 ARG A 4 -7.045 9.670 1.638 1.00 0.00 N ATOM 57 NH2 ARG A 4 -5.712 9.974 3.515 1.00 0.00 N ATOM 0 H ARG A 4 -9.495 5.904 1.911 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.861 3.990 3.346 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.109 5.705 5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.365 6.307 3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.296 6.572 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.618 7.391 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.753 7.795 2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.706 8.917 3.077 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.476 8.626 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.884 9.285 1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.383 10.209 1.080 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.537 9.820 4.508 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.049 10.513 2.958 1.00 0.00 H new ATOM 68 N ARG A 5 -9.738 2.662 4.298 1.00 0.00 N ATOM 69 CA ARG A 5 -10.737 1.885 5.010 1.00 0.00 C ATOM 70 C ARG A 5 -10.459 0.389 4.851 1.00 0.00 C ATOM 71 O ARG A 5 -10.783 -0.404 5.734 1.00 0.00 O ATOM 72 CB ARG A 5 -12.145 2.193 4.497 1.00 0.00 C ATOM 73 CG ARG A 5 -12.191 2.154 2.968 1.00 0.00 C ATOM 74 CD ARG A 5 -12.776 3.451 2.403 1.00 0.00 C ATOM 75 NE ARG A 5 -14.015 3.806 3.129 1.00 0.00 N ATOM 76 CZ ARG A 5 -14.887 4.735 2.716 1.00 0.00 C ATOM 77 NH1 ARG A 5 -14.661 5.409 1.580 1.00 0.00 N ATOM 78 NH2 ARG A 5 -15.985 4.991 3.440 1.00 0.00 N ATOM 0 H ARG A 5 -8.971 2.115 3.907 1.00 0.00 H new ATOM 0 HA ARG A 5 -10.680 2.159 6.064 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.851 1.469 4.904 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.457 3.176 4.849 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.186 2.002 2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.793 1.306 2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.048 4.257 2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.989 3.331 1.341 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.218 3.313 3.998 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.825 5.215 1.029 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.325 6.116 1.266 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.156 4.479 4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.649 5.698 3.126 1.00 0.00 H new ATOM 89 N LEU A 6 -9.863 0.048 3.717 1.00 0.00 N ATOM 90 CA LEU A 6 -9.539 -1.339 3.431 1.00 0.00 C ATOM 91 C LEU A 6 -8.408 -1.795 4.356 1.00 0.00 C ATOM 92 O LEU A 6 -8.050 -2.971 4.370 1.00 0.00 O ATOM 93 CB LEU A 6 -9.228 -1.520 1.944 1.00 0.00 C ATOM 94 CG LEU A 6 -10.404 -1.321 0.984 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.914 -0.887 -0.399 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.275 -2.575 0.916 1.00 0.00 C ATOM 0 H LEU A 6 -9.596 0.708 2.986 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.396 -1.981 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.439 -0.820 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.829 -2.524 1.796 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.029 -0.517 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.769 -0.752 -1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.369 0.053 -0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.254 -1.652 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.103 -2.406 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.676 -3.415 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.668 -2.799 1.908 1.00 0.00 H new ATOM 107 N GLY A 7 -7.878 -0.839 5.105 1.00 0.00 N ATOM 108 CA GLY A 7 -6.794 -1.128 6.030 1.00 0.00 C ATOM 109 C GLY A 7 -5.529 -1.549 5.280 1.00 0.00 C ATOM 110 O GLY A 7 -4.576 -2.033 5.885 1.00 0.00 O ATOM 0 H GLY A 7 -8.178 0.136 5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.585 -0.247 6.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.097 -1.921 6.714 1.00 0.00 H new ATOM 114 N ARG A 8 -5.564 -1.350 3.969 1.00 0.00 N ATOM 115 CA ARG A 8 -4.431 -1.702 3.129 1.00 0.00 C ATOM 116 C ARG A 8 -4.069 -0.533 2.210 1.00 0.00 C ATOM 117 O ARG A 8 -3.593 -0.741 1.095 1.00 0.00 O ATOM 118 CB ARG A 8 -4.740 -2.934 2.277 1.00 0.00 C ATOM 119 CG ARG A 8 -4.853 -4.188 3.147 1.00 0.00 C ATOM 120 CD ARG A 8 -3.527 -4.489 3.851 1.00 0.00 C ATOM 121 NE ARG A 8 -3.685 -4.337 5.314 1.00 0.00 N ATOM 122 CZ ARG A 8 -2.800 -4.785 6.214 1.00 0.00 C ATOM 123 NH1 ARG A 8 -1.692 -5.415 5.808 1.00 0.00 N ATOM 124 NH2 ARG A 8 -3.026 -4.603 7.523 1.00 0.00 N ATOM 0 H ARG A 8 -6.358 -0.950 3.469 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.590 -1.928 3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.672 -2.780 1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.955 -3.072 1.533 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.640 -4.051 3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.142 -5.038 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.203 -5.503 3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.752 -3.814 3.489 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.519 -3.862 5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.521 -5.555 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.019 -5.756 6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.871 -4.124 7.833 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.353 -4.944 8.209 1.00 0.00 H new ATOM 135 N LYS A 9 -4.306 0.669 2.714 1.00 0.00 N ATOM 136 CA LYS A 9 -4.011 1.870 1.952 1.00 0.00 C ATOM 137 C LYS A 9 -3.088 2.776 2.772 1.00 0.00 C ATOM 138 O LYS A 9 -2.057 3.229 2.276 1.00 0.00 O ATOM 139 CB LYS A 9 -5.304 2.553 1.504 1.00 0.00 C ATOM 140 CG LYS A 9 -5.007 3.852 0.751 1.00 0.00 C ATOM 141 CD LYS A 9 -4.203 3.577 -0.522 1.00 0.00 C ATOM 142 CE LYS A 9 -2.861 4.311 -0.495 1.00 0.00 C ATOM 143 NZ LYS A 9 -2.933 5.551 -1.298 1.00 0.00 N ATOM 0 H LYS A 9 -4.699 0.837 3.640 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.478 1.617 1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.872 1.879 0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.926 2.767 2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.942 4.350 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.451 4.532 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.033 2.505 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.776 3.893 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.592 4.552 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.077 3.662 -0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.014 6.037 -1.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.168 5.314 -2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.667 6.175 -0.907 1.00 0.00 H new ATOM 153 N ILE A 10 -3.493 3.011 4.011 1.00 0.00 N ATOM 154 CA ILE A 10 -2.715 3.852 4.905 1.00 0.00 C ATOM 155 C ILE A 10 -1.284 3.321 4.984 1.00 0.00 C ATOM 156 O ILE A 10 -0.333 4.037 4.671 1.00 0.00 O ATOM 157 CB ILE A 10 -3.403 3.967 6.266 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.859 4.414 6.109 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.619 4.890 7.202 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.657 4.146 7.386 1.00 0.00 C ATOM 0 H ILE A 10 -4.349 2.634 4.417 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.657 4.868 4.515 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.416 2.979 6.725 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.893 5.477 5.872 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.317 3.886 5.273 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.130 4.954 8.162 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.616 4.490 7.351 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.552 5.884 6.760 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.687 4.473 7.247 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.642 3.079 7.607 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.211 4.695 8.216 1.00 0.00 H new ATOM 171 N ALA A 11 -1.173 2.069 5.402 1.00 0.00 N ATOM 172 CA ALA A 11 0.128 1.432 5.525 1.00 0.00 C ATOM 173 C ALA A 11 0.526 0.832 4.176 1.00 0.00 C ATOM 174 O ALA A 11 0.519 1.523 3.159 1.00 0.00 O ATOM 175 CB ALA A 11 0.080 0.385 6.640 1.00 0.00 C ATOM 0 H ALA A 11 -1.963 1.478 5.660 1.00 0.00 H new ATOM 0 HA ALA A 11 0.890 2.162 5.797 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.055 -0.093 6.733 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.178 0.868 7.582 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.671 -0.367 6.401 1.00 0.00 H new ATOM 181 N HIS A 12 0.863 -0.451 4.211 1.00 0.00 N ATOM 182 CA HIS A 12 1.263 -1.153 3.004 1.00 0.00 C ATOM 183 C HIS A 12 2.282 -0.310 2.235 1.00 0.00 C ATOM 184 O HIS A 12 1.947 0.750 1.712 1.00 0.00 O ATOM 185 CB HIS A 12 0.042 -1.522 2.160 1.00 0.00 C ATOM 186 CG HIS A 12 -0.332 -2.984 2.230 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.357 -3.898 3.006 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.331 -3.679 1.610 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.209 -5.087 2.854 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.255 -4.949 1.989 1.00 0.00 N ATOM 0 H HIS A 12 0.867 -1.021 5.057 1.00 0.00 H new ATOM 0 HA HIS A 12 1.746 -2.093 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.808 -0.924 2.488 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.237 -1.256 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.059 -3.266 0.928 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.103 -6.004 3.331 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.876 -5.698 1.684 1.00 0.00 H new ATOM 197 N GLY A 13 3.506 -0.815 2.190 1.00 0.00 N ATOM 198 CA GLY A 13 4.577 -0.123 1.493 1.00 0.00 C ATOM 199 C GLY A 13 5.446 0.668 2.473 1.00 0.00 C ATOM 200 O GLY A 13 6.474 1.223 2.086 1.00 0.00 O ATOM 0 H GLY A 13 3.780 -1.696 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.193 -0.845 0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.155 0.552 0.749 1.00 0.00 H new ATOM 204 N VAL A 14 5.003 0.693 3.721 1.00 0.00 N ATOM 205 CA VAL A 14 5.730 1.407 4.758 1.00 0.00 C ATOM 206 C VAL A 14 5.900 0.493 5.974 1.00 0.00 C ATOM 207 O VAL A 14 6.987 0.403 6.539 1.00 0.00 O ATOM 208 CB VAL A 14 5.014 2.717 5.090 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.008 2.522 6.225 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.019 3.819 5.431 1.00 0.00 C ATOM 0 H VAL A 14 4.151 0.231 4.038 1.00 0.00 H new ATOM 0 HA VAL A 14 6.727 1.677 4.411 1.00 0.00 H new ATOM 0 HB VAL A 14 4.461 3.029 4.204 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.514 3.469 6.440 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.263 1.783 5.928 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.529 2.174 7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.484 4.740 5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.612 3.516 6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.678 3.987 4.579 1.00 0.00 H new ATOM 220 N LYS A 15 4.807 -0.160 6.340 1.00 0.00 N ATOM 221 CA LYS A 15 4.822 -1.063 7.480 1.00 0.00 C ATOM 222 C LYS A 15 5.662 -2.295 7.138 1.00 0.00 C ATOM 223 O LYS A 15 6.266 -2.904 8.019 1.00 0.00 O ATOM 224 CB LYS A 15 3.395 -1.394 7.919 1.00 0.00 C ATOM 225 CG LYS A 15 3.376 -2.611 8.847 1.00 0.00 C ATOM 226 CD LYS A 15 3.858 -2.237 10.250 1.00 0.00 C ATOM 227 CE LYS A 15 3.003 -2.917 11.324 1.00 0.00 C ATOM 228 NZ LYS A 15 3.864 -3.580 12.327 1.00 0.00 N ATOM 0 H LYS A 15 3.906 -0.082 5.868 1.00 0.00 H new ATOM 0 HA LYS A 15 5.292 -0.585 8.339 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.959 -0.535 8.430 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.777 -1.590 7.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.365 -3.016 8.901 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.012 -3.396 8.437 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.901 -2.531 10.370 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.815 -1.155 10.377 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.367 -2.179 11.813 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.342 -3.650 10.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.269 -4.036 13.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.453 -4.298 11.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.477 -2.873 12.781 1.00 0.00 H new ATOM 238 N LYS A 16 5.675 -2.624 5.855 1.00 0.00 N ATOM 239 CA LYS A 16 6.431 -3.773 5.386 1.00 0.00 C ATOM 240 C LYS A 16 7.617 -3.290 4.549 1.00 0.00 C ATOM 241 O LYS A 16 8.692 -3.887 4.586 1.00 0.00 O ATOM 242 CB LYS A 16 5.516 -4.753 4.647 1.00 0.00 C ATOM 243 CG LYS A 16 4.138 -4.136 4.404 1.00 0.00 C ATOM 244 CD LYS A 16 3.367 -3.981 5.718 1.00 0.00 C ATOM 245 CE LYS A 16 2.313 -5.079 5.868 1.00 0.00 C ATOM 246 NZ LYS A 16 2.852 -6.206 6.663 1.00 0.00 N ATOM 0 H LYS A 16 5.175 -2.116 5.126 1.00 0.00 H new ATOM 0 HA LYS A 16 6.840 -4.329 6.230 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.968 -5.031 3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.411 -5.669 5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.250 -3.162 3.927 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.570 -4.764 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.061 -4.021 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.886 -3.003 5.748 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.424 -4.675 6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.005 -5.434 4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.125 -6.944 6.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.687 -6.601 6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.123 -5.866 7.608 1.00 0.00 H new ATOM 256 N TYR A 17 7.382 -2.214 3.812 1.00 0.00 N ATOM 257 CA TYR A 17 8.417 -1.644 2.968 1.00 0.00 C ATOM 258 C TYR A 17 9.279 -0.652 3.751 1.00 0.00 C ATOM 259 O TYR A 17 10.410 -0.964 4.122 1.00 0.00 O ATOM 260 CB TYR A 17 7.686 -0.896 1.851 1.00 0.00 C ATOM 261 CG TYR A 17 7.373 -1.756 0.626 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.990 -3.073 0.788 1.00 0.00 C ATOM 263 CD2 TYR A 17 7.473 -1.219 -0.641 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.695 -3.885 -0.365 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.180 -2.029 -1.794 1.00 0.00 C ATOM 266 CZ TYR A 17 6.804 -3.321 -1.599 1.00 0.00 C ATOM 267 OH TYR A 17 6.526 -4.087 -2.688 1.00 0.00 O ATOM 0 H TYR A 17 6.489 -1.722 3.782 1.00 0.00 H new ATOM 0 HA TYR A 17 9.075 -2.425 2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.754 -0.494 2.247 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.293 -0.046 1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.912 -3.494 1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.772 -0.189 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.395 -4.916 -0.253 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.257 -1.620 -2.791 1.00 0.00 H new ATOM 0 HH TYR A 17 6.644 -3.554 -3.502 1.00 0.00 H new ATOM 276 N GLY A 18 8.712 0.524 3.979 1.00 0.00 N ATOM 277 CA GLY A 18 9.416 1.564 4.711 1.00 0.00 C ATOM 278 C GLY A 18 9.674 2.782 3.821 1.00 0.00 C ATOM 279 O GLY A 18 9.692 3.914 4.302 1.00 0.00 O ATOM 0 H GLY A 18 7.774 0.780 3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.830 1.862 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.363 1.174 5.083 1.00 0.00 H new ATOM 283 N PRO A 19 9.872 2.500 2.506 1.00 0.00 N ATOM 284 CA PRO A 19 10.129 3.559 1.544 1.00 0.00 C ATOM 285 C PRO A 19 8.847 4.330 1.222 1.00 0.00 C ATOM 286 O PRO A 19 8.903 5.465 0.751 1.00 0.00 O ATOM 287 CB PRO A 19 10.721 2.857 0.333 1.00 0.00 C ATOM 288 CG PRO A 19 10.344 1.391 0.477 1.00 0.00 C ATOM 289 CD PRO A 19 9.858 1.173 1.901 1.00 0.00 C ATOM 0 HA PRO A 19 10.817 4.314 1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.324 3.273 -0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.803 2.981 0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.565 1.125 -0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.202 0.753 0.265 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.857 0.742 1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.509 0.485 2.440 1.00 0.00 H new ATOM 294 N THR A 20 7.722 3.681 1.488 1.00 0.00 N ATOM 295 CA THR A 20 6.429 4.291 1.231 1.00 0.00 C ATOM 296 C THR A 20 6.437 5.758 1.660 1.00 0.00 C ATOM 297 O THR A 20 5.897 6.106 2.709 1.00 0.00 O ATOM 298 CB THR A 20 5.363 3.456 1.944 1.00 0.00 C ATOM 299 OG1 THR A 20 4.846 2.608 0.921 1.00 0.00 O ATOM 300 CG2 THR A 20 4.158 4.292 2.379 1.00 0.00 C ATOM 0 H THR A 20 7.680 2.740 1.879 1.00 0.00 H new ATOM 0 HA THR A 20 6.200 4.298 0.165 1.00 0.00 H new ATOM 0 HB THR A 20 5.803 2.973 2.816 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.531 1.959 0.657 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.432 3.651 2.880 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.486 5.073 3.065 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.696 4.748 1.503 1.00 0.00 H new ATOM 308 N VAL A 21 7.056 6.582 0.827 1.00 0.00 N ATOM 309 CA VAL A 21 7.141 8.007 1.107 1.00 0.00 C ATOM 310 C VAL A 21 5.775 8.513 1.574 1.00 0.00 C ATOM 311 O VAL A 21 4.807 7.755 1.605 1.00 0.00 O ATOM 312 CB VAL A 21 7.666 8.751 -0.122 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.683 7.838 -1.351 1.00 0.00 C ATOM 314 CG2 VAL A 21 6.847 10.013 -0.391 1.00 0.00 C ATOM 0 H VAL A 21 7.504 6.291 -0.042 1.00 0.00 H new ATOM 0 HA VAL A 21 7.850 8.196 1.913 1.00 0.00 H new ATOM 0 HB VAL A 21 8.692 9.055 0.085 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.060 8.392 -2.211 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.329 6.981 -1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.671 7.490 -1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.242 10.522 -1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.806 9.741 -0.566 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.908 10.677 0.471 1.00 0.00 H new ATOM 324 N LEU A 22 5.741 9.790 1.924 1.00 0.00 N ATOM 325 CA LEU A 22 4.511 10.407 2.387 1.00 0.00 C ATOM 326 C LEU A 22 4.514 10.455 3.917 1.00 0.00 C ATOM 327 O LEU A 22 4.201 11.484 4.511 1.00 0.00 O ATOM 328 CB LEU A 22 3.296 9.688 1.798 1.00 0.00 C ATOM 329 CG LEU A 22 3.267 9.564 0.272 1.00 0.00 C ATOM 330 CD1 LEU A 22 2.002 8.839 -0.194 1.00 0.00 C ATOM 331 CD2 LEU A 22 3.424 10.932 -0.393 1.00 0.00 C ATOM 0 H LEU A 22 6.547 10.415 1.896 1.00 0.00 H new ATOM 0 HA LEU A 22 4.446 11.436 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.248 8.686 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.397 10.214 2.118 1.00 0.00 H new ATOM 0 HG LEU A 22 4.118 8.958 -0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.005 8.764 -1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.975 7.839 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.123 9.397 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.400 10.815 -1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.609 11.584 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.376 11.373 -0.097 1.00 0.00 H new ATOM 342 N ARG A 23 4.870 9.325 4.511 1.00 0.00 N ATOM 343 CA ARG A 23 4.919 9.223 5.960 1.00 0.00 C ATOM 344 C ARG A 23 6.369 9.206 6.443 1.00 0.00 C ATOM 345 O ARG A 23 6.627 9.135 7.645 1.00 0.00 O ATOM 346 CB ARG A 23 4.211 7.958 6.449 1.00 0.00 C ATOM 347 CG ARG A 23 2.770 7.903 5.936 1.00 0.00 C ATOM 348 CD ARG A 23 1.805 8.528 6.946 1.00 0.00 C ATOM 349 NE ARG A 23 0.532 8.881 6.279 1.00 0.00 N ATOM 350 CZ ARG A 23 -0.428 9.631 6.838 1.00 0.00 C ATOM 351 NH1 ARG A 23 -0.263 10.114 8.077 1.00 0.00 N ATOM 352 NH2 ARG A 23 -1.550 9.899 6.157 1.00 0.00 N ATOM 0 H ARG A 23 5.127 8.472 4.015 1.00 0.00 H new ATOM 0 HA ARG A 23 4.406 10.093 6.370 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.756 7.077 6.109 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.214 7.933 7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.698 8.430 4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.486 6.867 5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.616 7.830 7.761 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.253 9.419 7.387 1.00 0.00 H new ATOM 0 HE ARG A 23 0.375 8.531 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.593 9.911 8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.993 10.685 8.503 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.674 9.532 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.281 10.470 6.582 1.00 0.00 H new ATOM 363 N ILE A 24 7.281 9.272 5.483 1.00 0.00 N ATOM 364 CA ILE A 24 8.699 9.266 5.796 1.00 0.00 C ATOM 365 C ILE A 24 9.365 10.482 5.151 1.00 0.00 C ATOM 366 O ILE A 24 10.228 11.117 5.756 1.00 0.00 O ATOM 367 CB ILE A 24 9.331 7.932 5.391 1.00 0.00 C ATOM 368 CG1 ILE A 24 9.080 7.634 3.911 1.00 0.00 C ATOM 369 CG2 ILE A 24 8.845 6.798 6.295 1.00 0.00 C ATOM 370 CD1 ILE A 24 10.245 6.849 3.304 1.00 0.00 C ATOM 0 H ILE A 24 7.064 9.330 4.488 1.00 0.00 H new ATOM 0 HA ILE A 24 8.852 9.352 6.872 1.00 0.00 H new ATOM 0 HB ILE A 24 10.410 8.010 5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.157 7.064 3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.943 8.568 3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.309 5.862 5.986 1.00 0.00 H new ATOM 0 HG22 ILE A 24 9.117 7.014 7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.761 6.709 6.217 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.041 6.650 2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.162 7.432 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.363 5.905 3.835 1.00 0.00 H new ATOM 381 N ILE A 25 8.940 10.772 3.930 1.00 0.00 N ATOM 382 CA ILE A 25 9.483 11.901 3.196 1.00 0.00 C ATOM 383 C ILE A 25 8.419 12.995 3.088 1.00 0.00 C ATOM 384 O ILE A 25 8.745 14.173 2.951 1.00 0.00 O ATOM 385 CB ILE A 25 10.037 11.446 1.843 1.00 0.00 C ATOM 386 CG1 ILE A 25 10.109 9.919 1.767 1.00 0.00 C ATOM 387 CG2 ILE A 25 11.391 12.098 1.556 1.00 0.00 C ATOM 388 CD1 ILE A 25 10.895 9.468 0.534 1.00 0.00 C ATOM 0 H ILE A 25 8.225 10.243 3.431 1.00 0.00 H new ATOM 0 HA ILE A 25 10.329 12.331 3.732 1.00 0.00 H new ATOM 0 HB ILE A 25 9.350 11.777 1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.583 9.528 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.101 9.505 1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 25 11.761 11.757 0.589 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.277 13.182 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.101 11.820 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.931 8.379 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 25 10.405 9.840 -0.366 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.909 9.863 0.585 1.00 0.00 H new ATOM 399 N ARG A 26 7.167 12.567 3.151 1.00 0.00 N ATOM 400 CA ARG A 26 6.053 13.493 3.062 1.00 0.00 C ATOM 401 C ARG A 26 6.307 14.525 1.962 1.00 0.00 C ATOM 402 O ARG A 26 5.702 15.595 1.958 1.00 0.00 O ATOM 403 CB ARG A 26 5.832 14.218 4.390 1.00 0.00 C ATOM 404 CG ARG A 26 6.417 13.419 5.556 1.00 0.00 C ATOM 405 CD ARG A 26 5.334 13.067 6.579 1.00 0.00 C ATOM 406 NE ARG A 26 5.465 13.932 7.772 1.00 0.00 N ATOM 407 CZ ARG A 26 4.738 13.785 8.889 1.00 0.00 C ATOM 408 NH1 ARG A 26 3.826 12.809 8.970 1.00 0.00 N ATOM 409 NH2 ARG A 26 4.923 14.617 9.922 1.00 0.00 N ATOM 0 H ARG A 26 6.900 11.589 3.263 1.00 0.00 H new ATOM 0 HA ARG A 26 5.160 12.915 2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.295 15.204 4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.765 14.373 4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.878 12.505 5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.204 13.998 6.039 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.347 13.194 6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.421 12.020 6.868 1.00 0.00 H new ATOM 0 HE ARG A 26 6.151 14.687 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.684 12.177 8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.273 12.697 9.820 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.617 15.362 9.859 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.370 14.506 10.772 1.00 0.00 H new ATOM 420 N ILE A 27 7.207 14.168 1.057 1.00 0.00 N ATOM 421 CA ILE A 27 7.548 15.050 -0.047 1.00 0.00 C ATOM 422 C ILE A 27 7.213 14.359 -1.370 1.00 0.00 C ATOM 423 O ILE A 27 6.481 14.910 -2.192 1.00 0.00 O ATOM 424 CB ILE A 27 9.009 15.499 0.060 1.00 0.00 C ATOM 425 CG1 ILE A 27 9.279 16.174 1.405 1.00 0.00 C ATOM 426 CG2 ILE A 27 9.394 16.393 -1.120 1.00 0.00 C ATOM 427 CD1 ILE A 27 10.489 15.547 2.102 1.00 0.00 C ATOM 0 H ILE A 27 7.710 13.281 1.066 1.00 0.00 H new ATOM 0 HA ILE A 27 6.952 15.962 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 27 9.643 14.614 0.014 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.455 17.239 1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.400 16.084 2.044 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.436 16.698 -1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.265 15.842 -2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.756 17.277 -1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.658 16.046 3.056 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.301 14.487 2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.371 15.660 1.472 1.00 0.00 H new ATOM 438 N ALA A 28 7.760 13.165 -1.534 1.00 0.00 N ATOM 439 CA ALA A 28 7.526 12.394 -2.742 1.00 0.00 C ATOM 440 C ALA A 28 8.041 13.179 -3.951 1.00 0.00 C ATOM 441 O ALA A 28 7.464 13.108 -5.034 1.00 0.00 O ATOM 442 CB ALA A 28 6.039 12.060 -2.857 1.00 0.00 C ATOM 0 H ALA A 28 8.365 12.712 -0.850 1.00 0.00 H new ATOM 0 HA ALA A 28 8.070 11.450 -2.704 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.865 11.481 -3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.729 11.477 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.461 12.983 -2.899 1.00 0.00 H new ATOM 448 N GLY A 29 9.122 13.912 -3.723 1.00 0.00 N ATOM 449 CA GLY A 29 9.721 14.709 -4.779 1.00 0.00 C ATOM 450 C GLY A 29 10.130 13.833 -5.965 1.00 0.00 C ATOM 451 O GLY A 29 11.264 13.910 -6.436 1.00 0.00 O ATOM 0 H GLY A 29 9.598 13.970 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.014 15.469 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.595 15.234 -4.392 1.00 0.00 H new TER 455 GLY A 29