USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 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 1 GLU N :NH3+ -174:sc= 0 (180deg=-0.0209) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.913 -1.911 -0.925 1.00 0.00 N ATOM 8 CA GLU A 1 -14.080 -0.477 -1.275 1.00 0.00 C ATOM 9 C GLU A 1 -12.832 0.399 -0.927 1.00 0.00 C ATOM 10 O GLU A 1 -11.679 -0.012 -1.092 1.00 0.00 O ATOM 11 CB GLU A 1 -15.429 -0.003 -0.633 1.00 0.00 C ATOM 12 CG GLU A 1 -16.745 -0.680 -1.018 1.00 0.00 C ATOM 13 CD GLU A 1 -17.064 -0.718 -2.517 1.00 0.00 C ATOM 14 OE1 GLU A 1 -16.821 -1.688 -3.235 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.641 0.446 -2.956 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.731 -2.451 -1.273 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.045 -2.277 -1.365 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.846 -2.011 0.108 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.142 -0.349 -2.356 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.322 -0.095 0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.536 1.059 -0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.728 -1.704 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.559 -0.167 -0.506 1.00 0.00 H new ATOM 23 N SER A 2 -13.098 1.624 -0.450 1.00 0.00 N ATOM 24 CA SER A 2 -12.075 2.629 -0.057 1.00 0.00 C ATOM 25 C SER A 2 -11.038 2.133 0.966 1.00 0.00 C ATOM 26 O SER A 2 -9.842 2.365 0.793 1.00 0.00 O ATOM 27 CB SER A 2 -12.795 3.889 0.435 1.00 0.00 C ATOM 28 OG SER A 2 -11.917 5.008 0.492 1.00 0.00 O ATOM 0 H SER A 2 -14.052 1.961 -0.320 1.00 0.00 H new ATOM 0 HA SER A 2 -11.480 2.845 -0.944 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.629 4.114 -0.229 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.215 3.705 1.424 1.00 0.00 H new ATOM 0 HG SER A 2 -12.409 5.794 0.808 1.00 0.00 H new ATOM 34 N ALA A 3 -11.529 1.465 2.023 1.00 0.00 N ATOM 35 CA ALA A 3 -10.650 0.868 3.068 1.00 0.00 C ATOM 36 C ALA A 3 -9.929 -0.491 2.767 1.00 0.00 C ATOM 37 O ALA A 3 -9.375 -1.171 3.635 1.00 0.00 O ATOM 38 CB ALA A 3 -11.438 0.811 4.373 1.00 0.00 C ATOM 0 H ALA A 3 -12.526 1.320 2.185 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.791 1.537 3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.815 0.377 5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.735 1.819 4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.327 0.196 4.234 1.00 0.00 H new ATOM 44 N LYS A 4 -9.975 -0.822 1.487 1.00 0.00 N ATOM 45 CA LYS A 4 -9.355 -1.982 0.813 1.00 0.00 C ATOM 46 C LYS A 4 -8.894 -1.622 -0.663 1.00 0.00 C ATOM 47 O LYS A 4 -8.778 -2.468 -1.552 1.00 0.00 O ATOM 48 CB LYS A 4 -10.258 -3.239 0.896 1.00 0.00 C ATOM 49 CG LYS A 4 -9.544 -4.569 1.225 1.00 0.00 C ATOM 50 CD LYS A 4 -8.559 -5.089 0.153 1.00 0.00 C ATOM 51 CE LYS A 4 -7.934 -6.466 0.449 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.960 -6.438 1.557 1.00 0.00 N ATOM 0 H LYS A 4 -10.489 -0.243 0.823 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.443 -2.239 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.022 -3.063 1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.775 -3.354 -0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.000 -4.445 2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.302 -5.333 1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.082 -5.143 -0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.756 -4.361 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.728 -7.173 0.690 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.440 -6.834 -0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.576 -7.393 1.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.185 -5.786 1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.432 -6.115 2.426 1.00 0.00 H new ATOM 65 N HIS A 5 -8.653 -0.321 -0.873 1.00 0.00 N ATOM 66 CA HIS A 5 -8.155 0.338 -2.097 1.00 0.00 C ATOM 67 C HIS A 5 -7.022 1.289 -1.605 1.00 0.00 C ATOM 68 O HIS A 5 -5.947 1.289 -2.209 1.00 0.00 O ATOM 69 CB HIS A 5 -9.266 0.994 -2.946 1.00 0.00 C ATOM 70 CG HIS A 5 -8.742 1.516 -4.278 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.757 2.852 -4.662 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.130 0.718 -5.259 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.141 2.726 -5.882 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.735 1.496 -6.327 1.00 0.00 N ATOM 0 H HIS A 5 -8.814 0.359 -0.130 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.755 -0.375 -2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.058 0.267 -3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.711 1.816 -2.386 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.989 -0.350 -5.187 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.976 3.601 -6.494 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.274 1.232 -7.197 1.00 0.00 H new ATOM 82 N MET A 6 -7.260 2.123 -0.558 1.00 0.00 N ATOM 83 CA MET A 6 -6.252 3.014 0.051 1.00 0.00 C ATOM 84 C MET A 6 -5.332 2.071 0.860 1.00 0.00 C ATOM 85 O MET A 6 -4.133 2.118 0.627 1.00 0.00 O ATOM 86 CB MET A 6 -6.863 4.171 0.887 1.00 0.00 C ATOM 87 CG MET A 6 -8.013 4.933 0.204 1.00 0.00 C ATOM 88 SD MET A 6 -7.939 6.709 0.564 1.00 0.00 S ATOM 89 CE MET A 6 -8.687 6.778 2.206 1.00 0.00 C ATOM 0 H MET A 6 -8.174 2.192 -0.111 1.00 0.00 H new ATOM 0 HA MET A 6 -5.691 3.560 -0.707 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.227 3.764 1.830 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.072 4.880 1.130 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.965 4.777 -0.874 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.968 4.532 0.542 1.00 0.00 H new ATOM 0 HE1 MET A 6 -8.708 7.811 2.553 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.705 6.391 2.159 1.00 0.00 H new ATOM 0 HE3 MET A 6 -8.101 6.174 2.899 1.00 0.00 H new ATOM 99 N PHE A 7 -5.866 1.212 1.759 1.00 0.00 N ATOM 100 CA PHE A 7 -5.081 0.217 2.529 1.00 0.00 C ATOM 101 C PHE A 7 -4.372 -0.814 1.599 1.00 0.00 C ATOM 102 O PHE A 7 -3.274 -1.260 1.936 1.00 0.00 O ATOM 103 CB PHE A 7 -6.028 -0.490 3.523 1.00 0.00 C ATOM 104 CG PHE A 7 -6.202 0.236 4.858 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.329 -0.020 5.918 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.220 1.182 5.015 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.471 0.664 7.121 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.362 1.864 6.218 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.488 1.607 7.273 1.00 0.00 C ATOM 0 H PHE A 7 -6.863 1.189 1.973 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.289 0.733 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.006 -0.604 3.055 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.648 -1.493 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.542 -0.751 5.803 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.898 1.383 4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.793 0.465 7.938 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.150 2.593 6.335 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.598 2.137 8.207 1.00 0.00 H new ATOM 119 N ASP A 8 -4.998 -1.194 0.457 1.00 0.00 N ATOM 120 CA ASP A 8 -4.384 -2.124 -0.539 1.00 0.00 C ATOM 121 C ASP A 8 -3.125 -1.446 -1.167 1.00 0.00 C ATOM 122 O ASP A 8 -2.061 -2.068 -1.232 1.00 0.00 O ATOM 123 CB ASP A 8 -5.438 -2.479 -1.612 1.00 0.00 C ATOM 124 CG ASP A 8 -5.106 -3.702 -2.474 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.435 -4.850 -2.175 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.407 -3.367 -3.605 1.00 0.00 O ATOM 0 H ASP A 8 -5.931 -0.872 0.198 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.063 -3.048 -0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.393 -2.652 -1.116 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.570 -1.618 -2.267 1.00 0.00 H new ATOM 132 N ARG A 9 -3.277 -0.168 -1.609 1.00 0.00 N ATOM 133 CA ARG A 9 -2.175 0.649 -2.174 1.00 0.00 C ATOM 134 C ARG A 9 -1.105 0.907 -1.093 1.00 0.00 C ATOM 135 O ARG A 9 0.038 0.494 -1.282 1.00 0.00 O ATOM 136 CB ARG A 9 -2.678 1.967 -2.803 1.00 0.00 C ATOM 137 CG ARG A 9 -3.348 1.795 -4.185 1.00 0.00 C ATOM 138 CD ARG A 9 -3.920 3.111 -4.747 1.00 0.00 C ATOM 139 NE ARG A 9 -4.382 2.937 -6.145 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.850 3.931 -6.925 1.00 0.00 C ATOM 141 NH1 ARG A 9 -4.972 5.196 -6.526 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.211 3.633 -8.160 1.00 0.00 N ATOM 0 H ARG A 9 -4.171 0.323 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.723 0.082 -2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.390 2.433 -2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.837 2.653 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.619 1.393 -4.888 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.151 1.062 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.750 3.445 -4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.158 3.889 -4.707 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.343 1.999 -6.544 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.703 5.460 -5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.334 5.901 -7.168 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.131 2.674 -8.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.569 4.362 -8.777 1.00 0.00 H new ATOM 155 N ILE A 10 -1.472 1.525 0.046 1.00 0.00 N ATOM 156 CA ILE A 10 -0.562 1.787 1.210 1.00 0.00 C ATOM 157 C ILE A 10 0.290 0.535 1.615 1.00 0.00 C ATOM 158 O ILE A 10 1.491 0.654 1.874 1.00 0.00 O ATOM 159 CB ILE A 10 -1.473 2.381 2.328 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.895 3.833 1.975 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.951 2.280 3.771 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.114 4.351 2.734 1.00 0.00 C ATOM 0 H ILE A 10 -2.421 1.867 0.199 1.00 0.00 H new ATOM 0 HA ILE A 10 0.222 2.505 0.968 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.345 1.727 2.336 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.054 4.498 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.101 3.886 0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.675 2.728 4.452 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.807 1.232 4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.001 2.808 3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.331 5.372 2.420 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.973 3.715 2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.909 4.336 3.805 1.00 0.00 H new ATOM 174 N GLY A 11 -0.372 -0.639 1.646 1.00 0.00 N ATOM 175 CA GLY A 11 0.261 -1.943 1.938 1.00 0.00 C ATOM 176 C GLY A 11 1.415 -2.380 0.996 1.00 0.00 C ATOM 177 O GLY A 11 2.210 -3.239 1.378 1.00 0.00 O ATOM 0 H GLY A 11 -1.374 -0.710 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.645 -1.915 2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.512 -2.711 1.910 1.00 0.00 H new ATOM 181 N LYS A 12 1.421 -1.863 -0.247 1.00 0.00 N ATOM 182 CA LYS A 12 2.471 -2.099 -1.266 1.00 0.00 C ATOM 183 C LYS A 12 2.770 -0.796 -2.097 1.00 0.00 C ATOM 184 O LYS A 12 2.862 -0.801 -3.327 1.00 0.00 O ATOM 185 CB LYS A 12 2.179 -3.389 -2.086 1.00 0.00 C ATOM 186 CG LYS A 12 3.392 -3.944 -2.864 1.00 0.00 C ATOM 187 CD LYS A 12 3.091 -5.266 -3.602 1.00 0.00 C ATOM 188 CE LYS A 12 4.289 -5.861 -4.370 1.00 0.00 C ATOM 189 NZ LYS A 12 4.665 -5.081 -5.566 1.00 0.00 N ATOM 0 H LYS A 12 0.677 -1.252 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 12 3.419 -2.311 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.815 -4.161 -1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.375 -3.181 -2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.722 -3.199 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.218 -4.103 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.741 -6.000 -2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.274 -5.097 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.147 -5.921 -3.700 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.048 -6.880 -4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.475 -5.534 -6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.860 -5.044 -6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.925 -4.115 -5.283 1.00 0.00 H new ATOM 202 N ASP A 13 2.958 0.321 -1.365 1.00 0.00 N ATOM 203 CA ASP A 13 3.308 1.665 -1.879 1.00 0.00 C ATOM 204 C ASP A 13 4.348 2.124 -0.874 1.00 0.00 C ATOM 205 O ASP A 13 5.478 2.366 -1.294 1.00 0.00 O ATOM 206 CB ASP A 13 2.128 2.615 -2.073 1.00 0.00 C ATOM 207 CG ASP A 13 2.410 3.822 -2.976 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.206 3.822 -4.189 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.917 4.887 -2.276 1.00 0.00 O ATOM 0 H ASP A 13 2.866 0.312 -0.349 1.00 0.00 H new ATOM 0 HA ASP A 13 3.683 1.645 -2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.294 2.053 -2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.808 2.978 -1.096 1.00 0.00 H new ATOM 215 N VAL A 14 3.966 2.344 0.404 1.00 0.00 N ATOM 216 CA VAL A 14 4.968 2.706 1.444 1.00 0.00 C ATOM 217 C VAL A 14 5.294 1.463 2.354 1.00 0.00 C ATOM 218 O VAL A 14 5.326 1.433 3.586 1.00 0.00 O ATOM 219 CB VAL A 14 4.689 4.036 2.152 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.652 5.177 1.123 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.417 4.000 3.018 1.00 0.00 C ATOM 0 H VAL A 14 3.004 2.281 0.738 1.00 0.00 H new ATOM 0 HA VAL A 14 5.909 2.945 0.948 1.00 0.00 H new ATOM 0 HB VAL A 14 5.507 4.218 2.849 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.453 6.120 1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.612 5.237 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.864 4.985 0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.273 4.970 3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.556 3.772 2.390 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.520 3.232 3.785 1.00 0.00 H new ATOM 231 N TYR A 15 5.584 0.462 1.544 1.00 0.00 N ATOM 232 CA TYR A 15 6.012 -0.908 1.829 1.00 0.00 C ATOM 233 C TYR A 15 6.909 -1.216 0.587 1.00 0.00 C ATOM 234 O TYR A 15 7.992 -1.763 0.790 1.00 0.00 O ATOM 235 CB TYR A 15 4.879 -1.912 2.104 1.00 0.00 C ATOM 236 CG TYR A 15 5.386 -3.352 2.301 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.991 -3.721 3.506 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.388 -4.250 1.227 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.593 -4.970 3.636 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.993 -5.497 1.358 1.00 0.00 C ATOM 241 CZ TYR A 15 6.596 -5.858 2.562 1.00 0.00 C ATOM 242 OH TYR A 15 7.219 -7.075 2.679 1.00 0.00 O ATOM 0 H TYR A 15 5.518 0.604 0.536 1.00 0.00 H new ATOM 0 HA TYR A 15 6.543 -1.009 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.333 -1.600 2.994 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.173 -1.892 1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.992 -3.034 4.340 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.919 -3.975 0.294 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.058 -5.251 4.570 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.995 -6.186 0.526 1.00 0.00 H new ATOM 0 HH TYR A 15 7.126 -7.572 1.839 1.00 0.00 H new ATOM 252 N ASP A 16 6.459 -0.957 -0.679 1.00 0.00 N ATOM 253 CA ASP A 16 7.298 -1.159 -1.884 1.00 0.00 C ATOM 254 C ASP A 16 8.413 -0.066 -1.906 1.00 0.00 C ATOM 255 O ASP A 16 9.566 -0.411 -2.179 1.00 0.00 O ATOM 256 CB ASP A 16 6.443 -1.291 -3.152 1.00 0.00 C ATOM 257 CG ASP A 16 7.190 -1.792 -4.394 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.646 -1.044 -5.258 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.290 -3.159 -4.422 1.00 0.00 O ATOM 0 H ASP A 16 5.522 -0.609 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 16 7.819 -2.116 -1.849 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.617 -1.972 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.005 -0.319 -3.379 1.00 0.00 H new ATOM 265 N LYS A 17 8.086 1.224 -1.637 1.00 0.00 N ATOM 266 CA LYS A 17 9.096 2.311 -1.557 1.00 0.00 C ATOM 267 C LYS A 17 9.976 2.169 -0.243 1.00 0.00 C ATOM 268 O LYS A 17 11.052 2.765 -0.163 1.00 0.00 O ATOM 269 CB LYS A 17 8.406 3.703 -1.598 1.00 0.00 C ATOM 270 CG LYS A 17 7.696 4.059 -2.927 1.00 0.00 C ATOM 271 CD LYS A 17 6.830 5.330 -2.823 1.00 0.00 C ATOM 272 CE LYS A 17 6.068 5.635 -4.125 1.00 0.00 C ATOM 273 NZ LYS A 17 5.240 6.848 -3.994 1.00 0.00 N ATOM 0 H LYS A 17 7.129 1.537 -1.472 1.00 0.00 H new ATOM 0 HA LYS A 17 9.755 2.225 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.674 3.749 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.156 4.467 -1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.445 4.198 -3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.069 3.222 -3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.116 5.213 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.466 6.179 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.778 5.764 -4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.434 4.787 -4.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.740 7.025 -4.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.547 6.714 -3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.849 7.661 -3.771 1.00 0.00 H new ATOM 286 N VAL A 18 9.502 1.384 0.765 1.00 0.00 N ATOM 287 CA VAL A 18 10.195 1.086 2.045 1.00 0.00 C ATOM 288 C VAL A 18 11.232 -0.050 1.841 1.00 0.00 C ATOM 289 O VAL A 18 12.403 0.135 2.187 1.00 0.00 O ATOM 290 CB VAL A 18 9.184 0.924 3.231 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.729 0.261 4.501 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.477 2.240 3.608 1.00 0.00 C ATOM 0 H VAL A 18 8.593 0.926 0.703 1.00 0.00 H new ATOM 0 HA VAL A 18 10.792 1.941 2.363 1.00 0.00 H new ATOM 0 HB VAL A 18 8.462 0.225 2.810 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.939 0.204 5.250 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.078 -0.744 4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.558 0.851 4.892 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.791 2.060 4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.220 2.979 3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.920 2.613 2.749 1.00 0.00 H new ATOM 302 N LYS A 19 10.807 -1.208 1.302 1.00 0.00 N ATOM 303 CA LYS A 19 11.707 -2.351 0.997 1.00 0.00 C ATOM 304 C LYS A 19 12.802 -2.033 -0.096 1.00 0.00 C ATOM 305 O LYS A 19 13.763 -2.794 -0.232 1.00 0.00 O ATOM 306 CB LYS A 19 10.787 -3.538 0.597 1.00 0.00 C ATOM 307 CG LYS A 19 11.448 -4.934 0.601 1.00 0.00 C ATOM 308 CD LYS A 19 10.435 -6.066 0.334 1.00 0.00 C ATOM 309 CE LYS A 19 11.080 -7.463 0.362 1.00 0.00 C ATOM 310 NZ LYS A 19 10.083 -8.520 0.119 1.00 0.00 N ATOM 0 H LYS A 19 9.831 -1.384 1.063 1.00 0.00 H new ATOM 0 HA LYS A 19 12.303 -2.595 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.936 -3.558 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.393 -3.347 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.231 -4.964 -0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.930 -5.102 1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.643 -6.022 1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.967 -5.907 -0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.863 -7.519 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.557 -7.626 1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.549 -9.449 0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.349 -8.481 0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.646 -8.377 -0.814 1.00 0.00 H new