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+ -159:sc=-0.00762 (180deg=-0.595) 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= -0.296 X(o=-0.3,f=-0.07) 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 -13.845 -2.078 -0.852 1.00 0.00 N ATOM 8 CA GLU A 1 -14.146 -0.635 -1.052 1.00 0.00 C ATOM 9 C GLU A 1 -12.912 0.300 -0.789 1.00 0.00 C ATOM 10 O GLU A 1 -11.753 -0.096 -0.958 1.00 0.00 O ATOM 11 CB GLU A 1 -15.413 -0.334 -0.177 1.00 0.00 C ATOM 12 CG GLU A 1 -16.771 -0.918 -0.623 1.00 0.00 C ATOM 13 CD GLU A 1 -17.006 -2.398 -0.297 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.250 -2.811 0.836 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.912 -3.197 -1.408 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.545 -2.653 -1.363 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.893 -2.288 -1.215 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.886 -2.304 0.162 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.365 -0.413 -2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.212 -0.694 0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.522 0.749 -0.113 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.565 -0.334 -0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.865 -0.784 -1.701 1.00 0.00 H new ATOM 23 N SER A 2 -13.177 1.558 -0.384 1.00 0.00 N ATOM 24 CA SER A 2 -12.146 2.584 -0.049 1.00 0.00 C ATOM 25 C SER A 2 -11.083 2.124 0.967 1.00 0.00 C ATOM 26 O SER A 2 -9.893 2.364 0.764 1.00 0.00 O ATOM 27 CB SER A 2 -12.857 3.858 0.422 1.00 0.00 C ATOM 28 OG SER A 2 -11.988 4.984 0.386 1.00 0.00 O ATOM 0 H SER A 2 -14.130 1.905 -0.276 1.00 0.00 H new ATOM 0 HA SER A 2 -11.577 2.774 -0.959 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.725 4.046 -0.210 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.227 3.715 1.437 1.00 0.00 H new ATOM 0 HG SER A 2 -12.471 5.780 0.691 1.00 0.00 H new ATOM 34 N ALA A 3 -11.545 1.479 2.053 1.00 0.00 N ATOM 35 CA ALA A 3 -10.639 0.915 3.095 1.00 0.00 C ATOM 36 C ALA A 3 -9.911 -0.441 2.797 1.00 0.00 C ATOM 37 O ALA A 3 -9.321 -1.093 3.662 1.00 0.00 O ATOM 38 CB ALA A 3 -11.404 0.866 4.415 1.00 0.00 C ATOM 0 H ALA A 3 -12.537 1.331 2.241 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.791 1.599 3.127 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.760 0.456 5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.714 1.873 4.693 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.285 0.234 4.302 1.00 0.00 H new ATOM 44 N LYS A 4 -9.999 -0.804 1.526 1.00 0.00 N ATOM 45 CA LYS A 4 -9.395 -1.967 0.846 1.00 0.00 C ATOM 46 C LYS A 4 -8.915 -1.610 -0.626 1.00 0.00 C ATOM 47 O LYS A 4 -8.748 -2.470 -1.495 1.00 0.00 O ATOM 48 CB LYS A 4 -10.323 -3.204 0.879 1.00 0.00 C ATOM 49 CG LYS A 4 -10.491 -3.894 2.251 1.00 0.00 C ATOM 50 CD LYS A 4 -11.390 -5.144 2.191 1.00 0.00 C ATOM 51 CE LYS A 4 -11.522 -5.845 3.556 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.388 -7.034 3.470 1.00 0.00 N ATOM 0 H LYS A 4 -10.546 -0.245 0.871 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.501 -2.236 1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.309 -2.903 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.940 -3.939 0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.510 -4.177 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.915 -3.182 2.960 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.380 -4.858 1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.982 -5.846 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.535 -6.138 3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.931 -5.147 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.456 -7.483 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.337 -6.750 3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.983 -7.710 2.791 1.00 0.00 H new ATOM 65 N HIS A 5 -8.700 -0.306 -0.854 1.00 0.00 N ATOM 66 CA HIS A 5 -8.195 0.351 -2.079 1.00 0.00 C ATOM 67 C HIS A 5 -7.051 1.288 -1.594 1.00 0.00 C ATOM 68 O HIS A 5 -5.973 1.268 -2.194 1.00 0.00 O ATOM 69 CB HIS A 5 -9.258 1.092 -2.927 1.00 0.00 C ATOM 70 CG HIS A 5 -10.171 0.212 -3.778 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.458 0.593 -4.148 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.796 -0.973 -4.439 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.750 -0.437 -5.008 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.825 -1.418 -5.245 1.00 0.00 N ATOM 0 H HIS A 5 -8.890 0.381 -0.124 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.847 -0.405 -2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.880 1.684 -2.256 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.744 1.792 -3.586 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.840 -1.464 -4.331 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.712 -0.473 -5.498 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.880 -2.241 -5.845 1.00 0.00 H new ATOM 82 N MET A 6 -7.278 2.135 -0.555 1.00 0.00 N ATOM 83 CA MET A 6 -6.256 3.018 0.046 1.00 0.00 C ATOM 84 C MET A 6 -5.330 2.075 0.847 1.00 0.00 C ATOM 85 O MET A 6 -4.132 2.130 0.612 1.00 0.00 O ATOM 86 CB MET A 6 -6.844 4.182 0.888 1.00 0.00 C ATOM 87 CG MET A 6 -7.991 4.959 0.219 1.00 0.00 C ATOM 88 SD MET A 6 -7.849 6.728 0.575 1.00 0.00 S ATOM 89 CE MET A 6 -9.222 7.381 -0.396 1.00 0.00 C ATOM 0 H MET A 6 -8.191 2.221 -0.109 1.00 0.00 H new ATOM 0 HA MET A 6 -5.702 3.556 -0.723 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.203 3.779 1.835 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.041 4.881 1.123 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.969 4.796 -0.858 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.950 4.585 0.578 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.267 8.464 -0.280 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.074 7.134 -1.447 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.156 6.940 -0.048 1.00 0.00 H new ATOM 99 N PHE A 7 -5.860 1.208 1.740 1.00 0.00 N ATOM 100 CA PHE A 7 -5.071 0.212 2.503 1.00 0.00 C ATOM 101 C PHE A 7 -4.360 -0.811 1.562 1.00 0.00 C ATOM 102 O PHE A 7 -3.263 -1.261 1.896 1.00 0.00 O ATOM 103 CB PHE A 7 -6.015 -0.498 3.498 1.00 0.00 C ATOM 104 CG PHE A 7 -6.168 0.218 4.841 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.290 -0.062 5.891 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.167 1.181 5.015 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.410 0.616 7.100 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.287 1.856 6.224 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.408 1.574 7.269 1.00 0.00 C ATOM 0 H PHE A 7 -6.857 1.179 1.954 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.278 0.723 3.049 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.999 -0.598 3.039 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.643 -1.507 3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.517 -0.806 5.764 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.848 1.401 4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.728 0.399 7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.061 2.598 6.354 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.501 2.098 8.209 1.00 0.00 H new ATOM 119 N ASP A 8 -4.985 -1.176 0.415 1.00 0.00 N ATOM 120 CA ASP A 8 -4.372 -2.095 -0.592 1.00 0.00 C ATOM 121 C ASP A 8 -3.114 -1.409 -1.214 1.00 0.00 C ATOM 122 O ASP A 8 -2.048 -2.027 -1.278 1.00 0.00 O ATOM 123 CB ASP A 8 -5.419 -2.436 -1.678 1.00 0.00 C ATOM 124 CG ASP A 8 -5.044 -3.597 -2.607 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.509 -3.440 -3.704 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.370 -4.817 -2.072 1.00 0.00 O ATOM 0 H ASP A 8 -5.917 -0.850 0.159 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.058 -3.024 -0.116 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.363 -2.675 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.591 -1.547 -2.285 1.00 0.00 H new ATOM 132 N ARG A 9 -3.270 -0.130 -1.648 1.00 0.00 N ATOM 133 CA ARG A 9 -2.167 0.692 -2.207 1.00 0.00 C ATOM 134 C ARG A 9 -1.098 0.941 -1.121 1.00 0.00 C ATOM 135 O ARG A 9 0.045 0.527 -1.309 1.00 0.00 O ATOM 136 CB ARG A 9 -2.657 2.015 -2.848 1.00 0.00 C ATOM 137 CG ARG A 9 -3.540 1.892 -4.112 1.00 0.00 C ATOM 138 CD ARG A 9 -2.813 1.339 -5.356 1.00 0.00 C ATOM 139 NE ARG A 9 -3.717 1.311 -6.531 1.00 0.00 N ATOM 140 CZ ARG A 9 -3.362 0.884 -7.758 1.00 0.00 C ATOM 141 NH1 ARG A 9 -2.148 0.431 -8.067 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.273 0.915 -8.714 1.00 0.00 N ATOM 0 H ARG A 9 -4.165 0.359 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.718 0.127 -3.023 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.217 2.570 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.782 2.614 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.387 1.244 -3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.946 2.875 -4.352 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.942 1.956 -5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.447 0.333 -5.150 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.674 1.638 -6.401 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.421 0.393 -7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.946 0.122 -9.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.213 1.255 -8.512 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.036 0.599 -9.654 1.00 0.00 H new ATOM 155 N ILE A 10 -1.467 1.550 0.022 1.00 0.00 N ATOM 156 CA ILE A 10 -0.559 1.802 1.190 1.00 0.00 C ATOM 157 C ILE A 10 0.294 0.548 1.586 1.00 0.00 C ATOM 158 O ILE A 10 1.495 0.667 1.847 1.00 0.00 O ATOM 159 CB ILE A 10 -1.471 2.387 2.312 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.896 3.841 1.969 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.946 2.278 3.754 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.116 4.351 2.731 1.00 0.00 C ATOM 0 H ILE A 10 -2.416 1.891 0.176 1.00 0.00 H new ATOM 0 HA ILE A 10 0.225 2.522 0.955 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.342 1.732 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.056 4.506 2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.102 3.901 0.900 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.670 2.720 4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.799 1.229 4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.003 2.808 3.837 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.335 5.374 2.424 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.974 3.715 2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.912 4.329 3.801 1.00 0.00 H new ATOM 174 N GLY A 11 -0.366 -0.626 1.607 1.00 0.00 N ATOM 175 CA GLY A 11 0.268 -1.931 1.889 1.00 0.00 C ATOM 176 C GLY A 11 1.423 -2.363 0.944 1.00 0.00 C ATOM 177 O GLY A 11 2.211 -3.232 1.317 1.00 0.00 O ATOM 0 H GLY A 11 -1.367 -0.697 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.652 -1.910 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.505 -2.699 1.856 1.00 0.00 H new ATOM 181 N LYS A 12 1.436 -1.828 -0.291 1.00 0.00 N ATOM 182 CA LYS A 12 2.487 -2.056 -1.310 1.00 0.00 C ATOM 183 C LYS A 12 2.785 -0.746 -2.131 1.00 0.00 C ATOM 184 O LYS A 12 2.873 -0.741 -3.362 1.00 0.00 O ATOM 185 CB LYS A 12 2.200 -3.341 -2.140 1.00 0.00 C ATOM 186 CG LYS A 12 3.416 -3.887 -2.920 1.00 0.00 C ATOM 187 CD LYS A 12 3.124 -5.209 -3.656 1.00 0.00 C ATOM 188 CE LYS A 12 4.345 -5.727 -4.439 1.00 0.00 C ATOM 189 NZ LYS A 12 4.043 -6.990 -5.135 1.00 0.00 N ATOM 0 H LYS A 12 0.697 -1.207 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 12 3.435 -2.272 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.837 -4.119 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.397 -3.130 -2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.740 -3.140 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.244 -4.040 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.813 -5.963 -2.933 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.290 -5.063 -4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.659 -4.976 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.180 -5.878 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.886 -7.311 -5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.767 -7.712 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.262 -6.839 -5.805 1.00 0.00 H new ATOM 202 N ASP A 13 2.975 0.364 -1.391 1.00 0.00 N ATOM 203 CA ASP A 13 3.324 1.713 -1.897 1.00 0.00 C ATOM 204 C ASP A 13 4.363 2.178 -0.891 1.00 0.00 C ATOM 205 O ASP A 13 5.490 2.444 -1.311 1.00 0.00 O ATOM 206 CB ASP A 13 2.133 2.653 -2.089 1.00 0.00 C ATOM 207 CG ASP A 13 2.398 3.872 -2.977 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.777 4.958 -2.540 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.169 3.607 -4.303 1.00 0.00 O ATOM 0 H ASP A 13 2.886 0.347 -0.375 1.00 0.00 H new ATOM 0 HA ASP A 13 3.708 1.701 -2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.308 2.084 -2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.805 3.002 -1.110 1.00 0.00 H new ATOM 215 N VAL A 14 3.976 2.381 0.388 1.00 0.00 N ATOM 216 CA VAL A 14 4.970 2.746 1.435 1.00 0.00 C ATOM 217 C VAL A 14 5.293 1.502 2.347 1.00 0.00 C ATOM 218 O VAL A 14 5.331 1.475 3.578 1.00 0.00 O ATOM 219 CB VAL A 14 4.682 4.075 2.144 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.636 5.215 1.115 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.408 4.031 3.008 1.00 0.00 C ATOM 0 H VAL A 14 3.014 2.303 0.719 1.00 0.00 H new ATOM 0 HA VAL A 14 5.913 2.989 0.945 1.00 0.00 H new ATOM 0 HB VAL A 14 5.499 4.262 2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.431 6.157 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.596 5.281 0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.849 5.017 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.257 5.000 3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.549 3.799 2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.514 3.263 3.774 1.00 0.00 H new ATOM 231 N TYR A 15 5.574 0.497 1.539 1.00 0.00 N ATOM 232 CA TYR A 15 5.995 -0.876 1.821 1.00 0.00 C ATOM 233 C TYR A 15 6.894 -1.182 0.579 1.00 0.00 C ATOM 234 O TYR A 15 7.969 -1.744 0.783 1.00 0.00 O ATOM 235 CB TYR A 15 4.854 -1.875 2.083 1.00 0.00 C ATOM 236 CG TYR A 15 5.353 -3.317 2.283 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.932 -3.694 3.498 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.370 -4.212 1.206 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.521 -4.948 3.637 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.961 -5.465 1.346 1.00 0.00 C ATOM 241 CZ TYR A 15 6.536 -5.834 2.561 1.00 0.00 C ATOM 242 OH TYR A 15 7.145 -7.058 2.688 1.00 0.00 O ATOM 0 H TYR A 15 5.505 0.638 0.531 1.00 0.00 H new ATOM 0 HA TYR A 15 6.522 -0.984 2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.300 -1.562 2.968 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.157 -1.850 1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.922 -3.009 4.333 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.923 -3.930 0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.966 -5.234 4.578 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.974 -6.152 0.512 1.00 0.00 H new ATOM 0 HH TYR A 15 7.064 -7.553 1.846 1.00 0.00 H new ATOM 252 N ASP A 16 6.454 -0.908 -0.687 1.00 0.00 N ATOM 253 CA ASP A 16 7.295 -1.109 -1.891 1.00 0.00 C ATOM 254 C ASP A 16 8.423 -0.031 -1.893 1.00 0.00 C ATOM 255 O ASP A 16 9.574 -0.393 -2.155 1.00 0.00 O ATOM 256 CB ASP A 16 6.445 -1.215 -3.163 1.00 0.00 C ATOM 257 CG ASP A 16 7.181 -1.747 -4.398 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.235 -2.941 -4.691 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.766 -0.744 -5.128 1.00 0.00 O ATOM 0 H ASP A 16 5.522 -0.548 -0.891 1.00 0.00 H new ATOM 0 HA ASP A 16 7.803 -2.073 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.594 -1.865 -2.959 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.044 -0.229 -3.396 1.00 0.00 H new ATOM 265 N LYS A 17 8.112 1.265 -1.624 1.00 0.00 N ATOM 266 CA LYS A 17 9.145 2.328 -1.528 1.00 0.00 C ATOM 267 C LYS A 17 10.020 2.149 -0.213 1.00 0.00 C ATOM 268 O LYS A 17 11.126 2.689 -0.136 1.00 0.00 O ATOM 269 CB LYS A 17 8.448 3.716 -1.609 1.00 0.00 C ATOM 270 CG LYS A 17 9.359 4.962 -1.714 1.00 0.00 C ATOM 271 CD LYS A 17 10.203 5.049 -3.007 1.00 0.00 C ATOM 272 CE LYS A 17 11.083 6.309 -3.124 1.00 0.00 C ATOM 273 NZ LYS A 17 10.310 7.544 -3.358 1.00 0.00 N ATOM 0 H LYS A 17 7.159 1.596 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 17 9.842 2.253 -2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.784 3.710 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.820 3.830 -0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.737 5.855 -1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.033 4.974 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.844 4.169 -3.065 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.532 5.011 -3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.666 6.422 -2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.793 6.173 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.960 8.353 -3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.773 7.455 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.651 7.696 -2.568 1.00 0.00 H new ATOM 286 N VAL A 18 9.514 1.384 0.794 1.00 0.00 N ATOM 287 CA VAL A 18 10.199 1.060 2.073 1.00 0.00 C ATOM 288 C VAL A 18 11.221 -0.089 1.866 1.00 0.00 C ATOM 289 O VAL A 18 12.392 0.076 2.223 1.00 0.00 O ATOM 290 CB VAL A 18 9.183 0.902 3.255 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.711 0.222 4.523 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.491 2.225 3.638 1.00 0.00 C ATOM 0 H VAL A 18 8.587 0.963 0.733 1.00 0.00 H new ATOM 0 HA VAL A 18 10.809 1.904 2.397 1.00 0.00 H new ATOM 0 HB VAL A 18 8.456 0.213 2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.916 0.172 5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.047 -0.787 4.282 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.546 0.797 4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.800 2.049 4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.242 2.953 3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.941 2.610 2.779 1.00 0.00 H new ATOM 302 N LYS A 19 10.785 -1.236 1.314 1.00 0.00 N ATOM 303 CA LYS A 19 11.671 -2.388 1.007 1.00 0.00 C ATOM 304 C LYS A 19 12.780 -2.077 -0.074 1.00 0.00 C ATOM 305 O LYS A 19 13.734 -2.849 -0.205 1.00 0.00 O ATOM 306 CB LYS A 19 10.742 -3.562 0.587 1.00 0.00 C ATOM 307 CG LYS A 19 11.391 -4.963 0.579 1.00 0.00 C ATOM 308 CD LYS A 19 10.374 -6.087 0.274 1.00 0.00 C ATOM 309 CE LYS A 19 10.955 -7.515 0.304 1.00 0.00 C ATOM 310 NZ LYS A 19 11.859 -7.803 -0.827 1.00 0.00 N ATOM 0 H LYS A 19 9.809 -1.396 1.066 1.00 0.00 H new ATOM 0 HA LYS A 19 12.253 -2.645 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.886 -3.583 1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.356 -3.356 -0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.187 -4.986 -0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.855 -5.150 1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.560 -6.026 0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.941 -5.908 -0.710 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.497 -7.659 1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.135 -8.233 0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.215 -8.777 -0.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.340 -7.695 -1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.660 -7.140 -0.809 1.00 0.00 H new