USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -153:sc=-0.00425 (180deg=-0.876) USER MOD Single : A 4 LYS NZ :NH3+ 149:sc= 0.0597 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.011) 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 -14.028 -1.800 -1.255 1.00 0.00 N ATOM 8 CA GLU A 1 -14.139 -0.333 -1.451 1.00 0.00 C ATOM 9 C GLU A 1 -12.849 0.486 -1.107 1.00 0.00 C ATOM 10 O GLU A 1 -11.718 0.010 -1.270 1.00 0.00 O ATOM 11 CB GLU A 1 -15.486 0.087 -0.774 1.00 0.00 C ATOM 12 CG GLU A 1 -16.816 -0.342 -1.434 1.00 0.00 C ATOM 13 CD GLU A 1 -17.254 -1.791 -1.191 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.193 -2.670 -2.051 1.00 0.00 O ATOM 15 OE2 GLU A 1 -17.713 -1.989 0.086 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.687 -2.287 -1.895 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.056 -2.105 -1.462 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.263 -2.037 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.190 -0.068 -2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.481 -0.305 0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.492 1.174 -0.696 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.605 0.319 -1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.731 -0.185 -2.509 1.00 0.00 H new ATOM 23 N SER A 2 -13.047 1.725 -0.631 1.00 0.00 N ATOM 24 CA SER A 2 -11.969 2.654 -0.199 1.00 0.00 C ATOM 25 C SER A 2 -10.987 2.075 0.839 1.00 0.00 C ATOM 26 O SER A 2 -9.785 2.318 0.745 1.00 0.00 O ATOM 27 CB SER A 2 -12.633 3.929 0.331 1.00 0.00 C ATOM 28 OG SER A 2 -11.720 5.018 0.374 1.00 0.00 O ATOM 0 H SER A 2 -13.979 2.126 -0.530 1.00 0.00 H new ATOM 0 HA SER A 2 -11.346 2.855 -1.070 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.480 4.189 -0.304 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.028 3.745 1.330 1.00 0.00 H new ATOM 0 HG SER A 2 -12.177 5.815 0.715 1.00 0.00 H new ATOM 34 N ALA A 3 -11.526 1.331 1.823 1.00 0.00 N ATOM 35 CA ALA A 3 -10.692 0.659 2.861 1.00 0.00 C ATOM 36 C ALA A 3 -9.959 -0.680 2.518 1.00 0.00 C ATOM 37 O ALA A 3 -9.414 -1.390 3.367 1.00 0.00 O ATOM 38 CB ALA A 3 -11.525 0.537 4.135 1.00 0.00 C ATOM 0 H ALA A 3 -12.528 1.175 1.929 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.830 1.317 2.971 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.935 0.048 4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.818 1.530 4.475 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.418 -0.054 3.931 1.00 0.00 H new ATOM 44 N LYS A 4 -9.976 -0.956 1.227 1.00 0.00 N ATOM 45 CA LYS A 4 -9.333 -2.085 0.519 1.00 0.00 C ATOM 46 C LYS A 4 -8.854 -1.665 -0.933 1.00 0.00 C ATOM 47 O LYS A 4 -8.706 -2.477 -1.849 1.00 0.00 O ATOM 48 CB LYS A 4 -10.209 -3.363 0.547 1.00 0.00 C ATOM 49 CG LYS A 4 -9.481 -4.692 0.845 1.00 0.00 C ATOM 50 CD LYS A 4 -8.484 -5.174 -0.228 1.00 0.00 C ATOM 51 CE LYS A 4 -7.879 -6.550 0.105 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.937 -6.995 -0.938 1.00 0.00 N ATOM 0 H LYS A 4 -10.480 -0.353 0.577 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.426 -2.349 1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.989 -3.226 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.707 -3.456 -0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.945 -4.586 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.231 -5.469 0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.990 -5.227 -1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.682 -4.443 -0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.363 -6.499 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.678 -7.284 0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.194 -7.581 -0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.448 -7.553 -1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.504 -6.165 -1.392 1.00 0.00 H new ATOM 65 N HIS A 5 -8.632 -0.352 -1.090 1.00 0.00 N ATOM 66 CA HIS A 5 -8.125 0.364 -2.277 1.00 0.00 C ATOM 67 C HIS A 5 -7.000 1.293 -1.730 1.00 0.00 C ATOM 68 O HIS A 5 -5.918 1.318 -2.322 1.00 0.00 O ATOM 69 CB HIS A 5 -9.234 1.056 -3.099 1.00 0.00 C ATOM 70 CG HIS A 5 -8.702 1.636 -4.405 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.727 2.987 -4.734 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.069 0.884 -5.408 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.094 2.915 -5.951 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.669 1.709 -6.439 1.00 0.00 N ATOM 0 H HIS A 5 -8.818 0.296 -0.324 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.715 -0.311 -3.029 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.025 0.338 -3.317 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.682 1.853 -2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.917 -0.185 -5.377 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.931 3.815 -6.526 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.194 1.485 -7.313 1.00 0.00 H new ATOM 82 N MET A 6 -7.245 2.082 -0.650 1.00 0.00 N ATOM 83 CA MET A 6 -6.240 2.943 0.005 1.00 0.00 C ATOM 84 C MET A 6 -5.326 1.966 0.778 1.00 0.00 C ATOM 85 O MET A 6 -4.125 2.025 0.557 1.00 0.00 O ATOM 86 CB MET A 6 -6.855 4.060 0.887 1.00 0.00 C ATOM 87 CG MET A 6 -7.952 4.888 0.199 1.00 0.00 C ATOM 88 SD MET A 6 -7.776 6.642 0.616 1.00 0.00 S ATOM 89 CE MET A 6 -9.008 7.380 -0.476 1.00 0.00 C ATOM 0 H MET A 6 -8.163 2.134 -0.208 1.00 0.00 H new ATOM 0 HA MET A 6 -5.673 3.521 -0.725 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.271 3.607 1.787 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.058 4.732 1.207 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.892 4.757 -0.881 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.934 4.531 0.509 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.019 8.461 -0.335 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.759 7.152 -1.512 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.992 6.974 -0.242 1.00 0.00 H new ATOM 99 N PHE A 7 -5.867 1.067 1.632 1.00 0.00 N ATOM 100 CA PHE A 7 -5.089 0.039 2.364 1.00 0.00 C ATOM 101 C PHE A 7 -4.366 -0.944 1.391 1.00 0.00 C ATOM 102 O PHE A 7 -3.272 -1.406 1.720 1.00 0.00 O ATOM 103 CB PHE A 7 -6.045 -0.711 3.316 1.00 0.00 C ATOM 104 CG PHE A 7 -6.239 -0.039 4.677 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.376 -0.332 5.736 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.263 0.896 4.859 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.534 0.306 6.962 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.421 1.530 6.085 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.558 1.237 7.140 1.00 0.00 C ATOM 0 H PHE A 7 -6.866 1.034 1.835 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.303 0.526 2.941 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.016 -0.810 2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.663 -1.720 3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.585 -1.055 5.603 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.933 1.126 4.044 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.863 0.080 7.778 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.214 2.251 6.221 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.682 1.730 8.093 1.00 0.00 H new ATOM 119 N ASP A 8 -4.975 -1.265 0.221 1.00 0.00 N ATOM 120 CA ASP A 8 -4.345 -2.143 -0.812 1.00 0.00 C ATOM 121 C ASP A 8 -3.079 -1.430 -1.386 1.00 0.00 C ATOM 122 O ASP A 8 -2.010 -2.041 -1.458 1.00 0.00 O ATOM 123 CB ASP A 8 -5.375 -2.442 -1.926 1.00 0.00 C ATOM 124 CG ASP A 8 -4.997 -3.582 -2.880 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.256 -4.764 -2.659 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.340 -3.128 -3.995 1.00 0.00 O ATOM 0 H ASP A 8 -5.904 -0.930 -0.036 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.036 -3.090 -0.370 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.330 -2.682 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.526 -1.535 -2.512 1.00 0.00 H new ATOM 132 N ARG A 9 -3.235 -0.136 -1.774 1.00 0.00 N ATOM 133 CA ARG A 9 -2.131 0.715 -2.283 1.00 0.00 C ATOM 134 C ARG A 9 -1.073 0.922 -1.179 1.00 0.00 C ATOM 135 O ARG A 9 0.072 0.520 -1.374 1.00 0.00 O ATOM 136 CB ARG A 9 -2.635 2.061 -2.848 1.00 0.00 C ATOM 137 CG ARG A 9 -3.296 1.957 -4.241 1.00 0.00 C ATOM 138 CD ARG A 9 -3.878 3.295 -4.736 1.00 0.00 C ATOM 139 NE ARG A 9 -4.331 3.191 -6.144 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.805 4.220 -6.873 1.00 0.00 C ATOM 141 NH1 ARG A 9 -4.943 5.460 -6.408 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.155 3.984 -8.124 1.00 0.00 N ATOM 0 H ARG A 9 -4.134 0.345 -1.742 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.666 0.193 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.353 2.489 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.796 2.754 -2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.559 1.600 -4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.092 1.213 -4.204 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.715 3.588 -4.102 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.124 4.077 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.280 2.276 -6.592 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.683 5.676 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.309 6.194 -7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.063 3.045 -8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.518 4.741 -8.704 1.00 0.00 H new ATOM 155 N ILE A 10 -1.456 1.481 -0.016 1.00 0.00 N ATOM 156 CA ILE A 10 -0.561 1.688 1.171 1.00 0.00 C ATOM 157 C ILE A 10 0.291 0.420 1.523 1.00 0.00 C ATOM 158 O ILE A 10 1.488 0.530 1.802 1.00 0.00 O ATOM 159 CB ILE A 10 -1.488 2.222 2.306 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.914 3.688 2.020 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.981 2.054 3.748 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.144 4.165 2.786 1.00 0.00 C ATOM 0 H ILE A 10 -2.408 1.812 0.142 1.00 0.00 H new ATOM 0 HA ILE A 10 0.223 2.420 0.976 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.356 1.564 2.271 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.079 4.346 2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.107 3.792 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.715 2.464 4.442 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.833 0.995 3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.035 2.583 3.865 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.361 5.199 2.518 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.998 3.537 2.530 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.953 4.100 3.857 1.00 0.00 H new ATOM 174 N GLY A 11 -0.368 -0.756 1.488 1.00 0.00 N ATOM 175 CA GLY A 11 0.267 -2.070 1.721 1.00 0.00 C ATOM 176 C GLY A 11 1.432 -2.458 0.770 1.00 0.00 C ATOM 177 O GLY A 11 2.220 -3.338 1.115 1.00 0.00 O ATOM 0 H GLY A 11 -1.367 -0.821 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.641 -2.091 2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.503 -2.838 1.648 1.00 0.00 H new ATOM 181 N LYS A 12 1.455 -1.874 -0.442 1.00 0.00 N ATOM 182 CA LYS A 12 2.517 -2.056 -1.460 1.00 0.00 C ATOM 183 C LYS A 12 2.820 -0.713 -2.221 1.00 0.00 C ATOM 184 O LYS A 12 2.923 -0.655 -3.449 1.00 0.00 O ATOM 185 CB LYS A 12 2.239 -3.304 -2.346 1.00 0.00 C ATOM 186 CG LYS A 12 3.465 -3.817 -3.134 1.00 0.00 C ATOM 187 CD LYS A 12 3.178 -5.101 -3.943 1.00 0.00 C ATOM 188 CE LYS A 12 4.388 -5.653 -4.723 1.00 0.00 C ATOM 189 NZ LYS A 12 4.779 -4.812 -5.872 1.00 0.00 N ATOM 0 H LYS A 12 0.716 -1.244 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 12 3.461 -2.290 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.868 -4.109 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.444 -3.063 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.804 -3.036 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.281 -4.009 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.820 -5.872 -3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.371 -4.898 -4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.236 -5.746 -4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.154 -6.656 -5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.597 -5.239 -6.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.984 -4.743 -6.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.032 -3.861 -5.536 1.00 0.00 H new ATOM 202 N ASP A 13 2.998 0.366 -1.432 1.00 0.00 N ATOM 203 CA ASP A 13 3.349 1.736 -1.876 1.00 0.00 C ATOM 204 C ASP A 13 4.375 2.156 -0.838 1.00 0.00 C ATOM 205 O ASP A 13 5.509 2.432 -1.232 1.00 0.00 O ATOM 206 CB ASP A 13 2.160 2.681 -2.041 1.00 0.00 C ATOM 207 CG ASP A 13 2.434 3.938 -2.872 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.810 5.003 -2.384 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.218 3.732 -4.210 1.00 0.00 O ATOM 0 H ASP A 13 2.897 0.306 -0.419 1.00 0.00 H new ATOM 0 HA ASP A 13 3.743 1.770 -2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.341 2.131 -2.504 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.820 2.986 -1.052 1.00 0.00 H new ATOM 215 N VAL A 14 3.974 2.309 0.443 1.00 0.00 N ATOM 216 CA VAL A 14 4.958 2.629 1.514 1.00 0.00 C ATOM 217 C VAL A 14 5.265 1.346 2.374 1.00 0.00 C ATOM 218 O VAL A 14 5.269 1.260 3.604 1.00 0.00 O ATOM 219 CB VAL A 14 4.662 3.927 2.274 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.633 5.110 1.294 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.378 3.850 3.119 1.00 0.00 C ATOM 0 H VAL A 14 3.008 2.221 0.760 1.00 0.00 H new ATOM 0 HA VAL A 14 5.908 2.893 1.049 1.00 0.00 H new ATOM 0 HB VAL A 14 5.470 4.082 2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.422 6.030 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.600 5.196 0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.856 4.945 0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.223 4.799 3.633 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.527 3.646 2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.474 3.051 3.854 1.00 0.00 H new ATOM 231 N TYR A 15 5.574 0.383 1.527 1.00 0.00 N ATOM 232 CA TYR A 15 5.995 -0.999 1.757 1.00 0.00 C ATOM 233 C TYR A 15 6.916 -1.258 0.522 1.00 0.00 C ATOM 234 O TYR A 15 7.994 -1.819 0.722 1.00 0.00 O ATOM 235 CB TYR A 15 4.841 -1.995 1.956 1.00 0.00 C ATOM 236 CG TYR A 15 5.319 -3.444 2.132 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.835 -3.862 3.361 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.352 -4.317 1.038 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.366 -5.140 3.502 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.884 -5.596 1.180 1.00 0.00 C ATOM 241 CZ TYR A 15 6.387 -6.011 2.413 1.00 0.00 C ATOM 242 OH TYR A 15 6.926 -7.265 2.547 1.00 0.00 O ATOM 0 H TYR A 15 5.532 0.571 0.525 1.00 0.00 H new ATOM 0 HA TYR A 15 6.514 -1.151 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.262 -1.701 2.831 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.171 -1.942 1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.822 -3.190 4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.964 -3.998 0.082 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.762 -5.458 4.455 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.907 -6.267 0.334 1.00 0.00 H new ATOM 0 HH TYR A 15 6.860 -7.742 1.694 1.00 0.00 H new ATOM 252 N ASP A 16 6.490 -0.937 -0.737 1.00 0.00 N ATOM 253 CA ASP A 16 7.348 -1.088 -1.935 1.00 0.00 C ATOM 254 C ASP A 16 8.463 0.004 -1.884 1.00 0.00 C ATOM 255 O ASP A 16 9.622 -0.334 -2.140 1.00 0.00 O ATOM 256 CB ASP A 16 6.517 -1.163 -3.223 1.00 0.00 C ATOM 257 CG ASP A 16 7.287 -1.612 -4.470 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.762 -0.828 -5.291 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.383 -2.977 -4.556 1.00 0.00 O ATOM 0 H ASP A 16 5.559 -0.574 -0.939 1.00 0.00 H new ATOM 0 HA ASP A 16 7.866 -2.047 -1.938 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.686 -1.850 -3.061 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.085 -0.181 -3.416 1.00 0.00 H new ATOM 265 N LYS A 17 8.131 1.287 -1.577 1.00 0.00 N ATOM 266 CA LYS A 17 9.150 2.358 -1.429 1.00 0.00 C ATOM 267 C LYS A 17 9.990 2.162 -0.097 1.00 0.00 C ATOM 268 O LYS A 17 11.062 2.758 0.038 1.00 0.00 O ATOM 269 CB LYS A 17 8.505 3.772 -1.469 1.00 0.00 C ATOM 270 CG LYS A 17 7.856 4.212 -2.804 1.00 0.00 C ATOM 271 CD LYS A 17 8.852 4.467 -3.955 1.00 0.00 C ATOM 272 CE LYS A 17 8.160 4.966 -5.236 1.00 0.00 C ATOM 273 NZ LYS A 17 9.133 5.203 -6.318 1.00 0.00 N ATOM 0 H LYS A 17 7.172 1.602 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 17 9.829 2.281 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.743 3.819 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.272 4.501 -1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.148 3.445 -3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.283 5.122 -2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.591 5.202 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.393 3.546 -4.174 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.423 4.232 -5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.619 5.888 -5.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.634 5.538 -7.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.821 5.921 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.631 4.317 -6.537 1.00 0.00 H new ATOM 286 N VAL A 18 9.493 1.334 0.865 1.00 0.00 N ATOM 287 CA VAL A 18 10.157 0.988 2.148 1.00 0.00 C ATOM 288 C VAL A 18 11.214 -0.122 1.907 1.00 0.00 C ATOM 289 O VAL A 18 12.371 0.059 2.299 1.00 0.00 O ATOM 290 CB VAL A 18 9.128 0.756 3.305 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.656 0.031 4.548 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.409 2.048 3.738 1.00 0.00 C ATOM 0 H VAL A 18 8.588 0.875 0.761 1.00 0.00 H new ATOM 0 HA VAL A 18 10.727 1.837 2.525 1.00 0.00 H new ATOM 0 HB VAL A 18 8.418 0.074 2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.853 -0.071 5.278 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.018 -0.958 4.266 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.473 0.605 4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.709 1.823 4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.143 2.773 4.089 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.865 2.464 2.890 1.00 0.00 H new ATOM 302 N LYS A 19 10.823 -1.254 1.289 1.00 0.00 N ATOM 303 CA LYS A 19 11.755 -2.361 0.944 1.00 0.00 C ATOM 304 C LYS A 19 12.903 -1.931 -0.050 1.00 0.00 C ATOM 305 O LYS A 19 13.934 -2.605 -0.114 1.00 0.00 O ATOM 306 CB LYS A 19 10.884 -3.532 0.405 1.00 0.00 C ATOM 307 CG LYS A 19 11.587 -4.896 0.199 1.00 0.00 C ATOM 308 CD LYS A 19 12.076 -5.159 -1.245 1.00 0.00 C ATOM 309 CE LYS A 19 12.799 -6.505 -1.448 1.00 0.00 C ATOM 310 NZ LYS A 19 14.137 -6.544 -0.825 1.00 0.00 N ATOM 0 H LYS A 19 9.857 -1.432 1.013 1.00 0.00 H new ATOM 0 HA LYS A 19 12.303 -2.676 1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.053 -3.680 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.456 -3.224 -0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.441 -4.955 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.899 -5.691 0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.219 -5.118 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.749 -4.353 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.187 -7.305 -1.031 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.896 -6.701 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.572 -7.473 -0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.735 -5.800 -1.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.048 -6.386 0.199 1.00 0.00 H new