USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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 1 LYS NZ :NH3+ 154:sc= 0.373 (180deg=-0.119) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= -0.536 USER MOD Single : A 1 LYS N :NH3+ -173:sc= -5.51! (180deg=-6.13!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 51:sc= 1.21 USER MOD Single : A 12 TYR OH : rot 180:sc= 0.537 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.25 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.795 3.767 0.304 1.00 0.00 N ATOM 2 CA LYS A 1 -0.973 3.778 -0.934 1.00 0.00 C ATOM 3 C LYS A 1 -1.848 3.581 -2.168 1.00 0.00 C ATOM 4 O LYS A 1 -1.463 3.969 -3.271 1.00 0.00 O ATOM 5 CB LYS A 1 0.090 2.665 -0.887 1.00 0.00 C ATOM 6 CG LYS A 1 1.221 2.839 0.132 1.00 0.00 C ATOM 7 CD LYS A 1 0.733 3.046 1.561 1.00 0.00 C ATOM 8 CE LYS A 1 1.463 2.136 2.536 1.00 0.00 C ATOM 9 NZ LYS A 1 2.936 2.360 2.510 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.200 4.020 1.118 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.569 4.456 0.213 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.193 2.817 0.448 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.480 4.748 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.414 1.721 -0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.535 2.577 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.864 1.960 0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.833 3.692 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.883 4.086 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.338 2.852 1.613 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.087 2.309 3.545 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.250 1.096 2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.345 2.088 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.362 1.783 1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.131 3.365 2.329 1.00 0.00 H new ATOM 25 N TRP A 2 -3.020 2.972 -1.988 1.00 0.00 N ATOM 26 CA TRP A 2 -3.916 2.734 -3.112 1.00 0.00 C ATOM 27 C TRP A 2 -5.035 3.775 -3.171 1.00 0.00 C ATOM 28 O TRP A 2 -5.637 3.985 -4.225 1.00 0.00 O ATOM 29 CB TRP A 2 -4.513 1.323 -3.060 1.00 0.00 C ATOM 30 CG TRP A 2 -4.960 0.900 -1.695 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.225 0.223 -0.771 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.251 1.103 -1.113 1.00 0.00 C ATOM 33 NE1 TRP A 2 -4.965 0.032 0.373 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.218 0.552 0.182 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.429 1.707 -1.558 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.317 0.586 1.035 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.521 1.737 -0.713 1.00 0.00 C ATOM 38 CH2 TRP A 2 -8.458 1.180 0.572 1.00 0.00 C ATOM 0 H TRP A 2 -3.365 2.640 -1.087 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.318 2.824 -4.019 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.363 1.274 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -3.771 0.612 -3.425 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.209 -0.115 -0.915 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.635 -0.423 1.224 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.485 2.143 -2.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.270 0.159 2.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.439 2.197 -1.048 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.329 1.221 1.209 1.00 0.00 H new ATOM 49 N TYR A 3 -5.320 4.423 -2.042 1.00 0.00 N ATOM 50 CA TYR A 3 -6.372 5.427 -1.992 1.00 0.00 C ATOM 51 C TYR A 3 -5.915 6.727 -1.312 1.00 0.00 C ATOM 52 O TYR A 3 -5.235 7.540 -1.940 1.00 0.00 O ATOM 53 CB TYR A 3 -7.638 4.850 -1.344 1.00 0.00 C ATOM 54 CG TYR A 3 -7.507 4.327 0.084 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.367 3.667 0.543 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.570 4.474 0.970 1.00 0.00 C ATOM 57 CE1 TYR A 3 -6.296 3.178 1.833 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.499 3.992 2.263 1.00 0.00 C ATOM 59 CZ TYR A 3 -7.363 3.345 2.689 1.00 0.00 C ATOM 60 OH TYR A 3 -7.293 2.858 3.974 1.00 0.00 O ATOM 0 H TYR A 3 -4.838 4.269 -1.156 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.614 5.699 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.406 5.623 -1.353 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.999 4.035 -1.972 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.526 3.536 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.468 4.975 0.640 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.407 2.666 2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.333 4.123 2.937 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.128 3.060 4.446 1.00 0.00 H new ATOM 70 N PHE A 4 -6.301 6.942 -0.050 1.00 0.00 N ATOM 71 CA PHE A 4 -5.937 8.164 0.669 1.00 0.00 C ATOM 72 C PHE A 4 -4.499 8.605 0.400 1.00 0.00 C ATOM 73 O PHE A 4 -4.191 9.795 0.472 1.00 0.00 O ATOM 74 CB PHE A 4 -6.182 8.011 2.180 1.00 0.00 C ATOM 75 CG PHE A 4 -5.335 6.973 2.881 1.00 0.00 C ATOM 76 CD1 PHE A 4 -4.990 5.782 2.264 1.00 0.00 C ATOM 77 CD2 PHE A 4 -4.905 7.194 4.180 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.230 4.831 2.928 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.143 6.252 4.847 1.00 0.00 C ATOM 80 CZ PHE A 4 -3.807 5.068 4.220 1.00 0.00 C ATOM 0 H PHE A 4 -6.864 6.287 0.492 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.587 8.951 0.285 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.009 8.976 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -7.232 7.762 2.336 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.317 5.591 1.253 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.169 8.115 4.679 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.970 3.906 2.435 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.811 6.442 5.857 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.215 4.329 4.740 1.00 0.00 H new ATOM 90 N ARG A 5 -3.617 7.659 0.087 1.00 0.00 N ATOM 91 CA ARG A 5 -2.219 7.994 -0.191 1.00 0.00 C ATOM 92 C ARG A 5 -1.946 7.972 -1.679 1.00 0.00 C ATOM 93 O ARG A 5 -1.315 8.886 -2.212 1.00 0.00 O ATOM 94 CB ARG A 5 -1.277 7.040 0.537 1.00 0.00 C ATOM 95 CG ARG A 5 -1.811 6.577 1.876 1.00 0.00 C ATOM 96 CD ARG A 5 -1.760 7.689 2.919 1.00 0.00 C ATOM 97 NE ARG A 5 -2.561 8.859 2.542 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.213 9.625 3.414 1.00 0.00 C ATOM 99 NH1 ARG A 5 -3.155 9.367 4.717 1.00 0.00 N ATOM 100 NH2 ARG A 5 -3.920 10.661 2.984 1.00 0.00 N ATOM 0 H ARG A 5 -3.839 6.666 0.019 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.037 9.004 0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.093 6.170 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.317 7.533 0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.839 6.235 1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.229 5.724 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.117 7.302 3.874 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.724 7.995 3.066 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.622 9.100 1.553 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.607 8.576 5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.658 9.960 5.377 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.964 10.870 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.420 11.249 3.651 1.00 0.00 H new ATOM 114 N VAL A 6 -2.441 6.939 -2.353 1.00 0.00 N ATOM 115 CA VAL A 6 -2.267 6.815 -3.795 1.00 0.00 C ATOM 116 C VAL A 6 -0.868 7.257 -4.228 1.00 0.00 C ATOM 117 O VAL A 6 -0.692 8.315 -4.831 1.00 0.00 O ATOM 118 CB VAL A 6 -3.328 7.649 -4.538 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.440 9.042 -3.921 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.006 7.718 -6.025 1.00 0.00 C ATOM 0 H VAL A 6 -2.965 6.177 -1.924 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.389 5.763 -4.052 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.297 7.162 -4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.194 9.618 -4.458 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.728 8.954 -2.874 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.478 9.549 -3.991 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.766 8.311 -6.535 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.030 8.182 -6.165 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.992 6.711 -6.441 1.00 0.00 H new ATOM 130 N TYR A 7 0.122 6.445 -3.893 1.00 0.00 N ATOM 131 CA TYR A 7 1.504 6.748 -4.216 1.00 0.00 C ATOM 132 C TYR A 7 2.352 5.475 -4.247 1.00 0.00 C ATOM 133 O TYR A 7 3.580 5.540 -4.191 1.00 0.00 O ATOM 134 CB TYR A 7 2.055 7.717 -3.169 1.00 0.00 C ATOM 135 CG TYR A 7 2.236 7.095 -1.796 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.212 6.368 -1.200 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.433 7.224 -1.102 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.371 5.789 0.044 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.601 6.650 0.144 1.00 0.00 C ATOM 140 CZ TYR A 7 2.568 5.932 0.712 1.00 0.00 C ATOM 141 OH TYR A 7 2.735 5.357 1.951 1.00 0.00 O ATOM 0 H TYR A 7 -0.009 5.565 -3.394 1.00 0.00 H new ATOM 0 HA TYR A 7 1.546 7.202 -5.206 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.015 8.102 -3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.381 8.570 -3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.273 6.253 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.245 7.782 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.563 5.228 0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.537 6.763 0.671 1.00 0.00 H new ATOM 0 HH TYR A 7 3.636 5.552 2.283 1.00 0.00 H new ATOM 151 N TYR A 8 1.693 4.318 -4.289 1.00 0.00 N ATOM 152 CA TYR A 8 2.395 3.048 -4.269 1.00 0.00 C ATOM 153 C TYR A 8 1.465 1.865 -4.531 1.00 0.00 C ATOM 154 O TYR A 8 1.868 0.866 -5.126 1.00 0.00 O ATOM 155 CB TYR A 8 2.988 2.900 -2.895 1.00 0.00 C ATOM 156 CG TYR A 8 3.275 1.475 -2.503 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.257 0.623 -2.105 1.00 0.00 C ATOM 158 CD2 TYR A 8 4.566 0.992 -2.519 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.515 -0.670 -1.732 1.00 0.00 C ATOM 160 CE2 TYR A 8 4.846 -0.309 -2.141 1.00 0.00 C ATOM 161 CZ TYR A 8 3.815 -1.137 -1.744 1.00 0.00 C ATOM 162 OH TYR A 8 4.083 -2.433 -1.366 1.00 0.00 O ATOM 0 H TYR A 8 0.677 4.240 -4.337 1.00 0.00 H new ATOM 0 HA TYR A 8 3.149 3.046 -5.056 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.914 3.473 -2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.305 3.336 -2.166 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.240 0.985 -2.089 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.372 1.640 -2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.707 -1.320 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.862 -0.674 -2.156 1.00 0.00 H new ATOM 0 HH TYR A 8 3.496 -3.045 -1.857 1.00 0.00 H new ATOM 172 N ARG A 9 0.236 1.965 -4.032 1.00 0.00 N ATOM 173 CA ARG A 9 -0.746 0.891 -4.154 1.00 0.00 C ATOM 174 C ARG A 9 -0.158 -0.427 -3.651 1.00 0.00 C ATOM 175 O ARG A 9 -0.113 -0.641 -2.448 1.00 0.00 O ATOM 176 CB ARG A 9 -1.280 0.763 -5.588 1.00 0.00 C ATOM 177 CG ARG A 9 -0.360 1.339 -6.650 1.00 0.00 C ATOM 178 CD ARG A 9 -1.087 1.529 -7.968 1.00 0.00 C ATOM 179 NE ARG A 9 -0.333 2.367 -8.897 1.00 0.00 N ATOM 180 CZ ARG A 9 0.694 1.932 -9.624 1.00 0.00 C ATOM 181 NH1 ARG A 9 1.095 0.671 -9.530 1.00 0.00 N ATOM 182 NH2 ARG A 9 1.322 2.760 -10.446 1.00 0.00 N ATOM 0 H ARG A 9 -0.106 2.787 -3.535 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.600 1.144 -3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.453 -0.291 -5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.246 1.264 -5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.036 2.296 -6.310 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.492 0.675 -6.795 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.269 0.556 -8.424 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.061 1.981 -7.782 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.610 3.344 -8.995 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.616 0.029 -8.898 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.882 0.343 -10.089 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.019 3.731 -10.522 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.109 2.427 -11.003 1.00 0.00 H new ATOM 196 N GLY A 10 0.293 -1.291 -4.567 1.00 0.00 N ATOM 197 CA GLY A 10 0.887 -2.585 -4.212 1.00 0.00 C ATOM 198 C GLY A 10 0.861 -2.928 -2.727 1.00 0.00 C ATOM 199 O GLY A 10 1.873 -3.356 -2.170 1.00 0.00 O ATOM 0 H GLY A 10 0.257 -1.114 -5.571 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.363 -3.369 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.922 -2.597 -4.553 1.00 0.00 H new ATOM 203 N ILE A 11 -0.285 -2.734 -2.087 1.00 0.00 N ATOM 204 CA ILE A 11 -0.429 -3.017 -0.660 1.00 0.00 C ATOM 205 C ILE A 11 -1.061 -4.383 -0.449 1.00 0.00 C ATOM 206 O ILE A 11 -0.458 -5.297 0.114 1.00 0.00 O ATOM 207 CB ILE A 11 -1.323 -1.951 0.039 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.520 -0.689 0.366 1.00 0.00 C ATOM 209 CG2 ILE A 11 -1.945 -2.512 1.313 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.383 0.529 0.630 1.00 0.00 C ATOM 0 H ILE A 11 -1.132 -2.381 -2.533 1.00 0.00 H new ATOM 0 HA ILE A 11 0.570 -2.994 -0.225 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.121 -1.687 -0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.101 -0.880 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.155 -0.473 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.565 -1.748 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.560 -3.377 1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.155 -2.812 2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.746 1.384 0.855 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.985 0.747 -0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.039 0.333 1.478 1.00 0.00 H new ATOM 222 N TYR A 12 -2.298 -4.481 -0.898 1.00 0.00 N ATOM 223 CA TYR A 12 -3.097 -5.690 -0.779 1.00 0.00 C ATOM 224 C TYR A 12 -4.541 -5.375 -1.153 1.00 0.00 C ATOM 225 O TYR A 12 -5.316 -6.270 -1.493 1.00 0.00 O ATOM 226 CB TYR A 12 -3.033 -6.247 0.648 1.00 0.00 C ATOM 227 CG TYR A 12 -2.544 -7.676 0.720 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.383 -8.734 0.392 1.00 0.00 C ATOM 229 CD2 TYR A 12 -1.246 -7.967 1.120 1.00 0.00 C ATOM 230 CE1 TYR A 12 -2.941 -10.042 0.459 1.00 0.00 C ATOM 231 CE2 TYR A 12 -0.796 -9.271 1.188 1.00 0.00 C ATOM 232 CZ TYR A 12 -1.647 -10.305 0.857 1.00 0.00 C ATOM 233 OH TYR A 12 -1.203 -11.606 0.924 1.00 0.00 O ATOM 0 H TYR A 12 -2.784 -3.714 -1.362 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.698 -6.446 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.375 -5.616 1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -4.025 -6.188 1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.397 -8.531 0.080 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.578 -7.160 1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.605 -10.854 0.201 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.217 -9.480 1.499 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.269 -11.618 1.220 1.00 0.00 H new ATOM 243 N TYR A 13 -4.892 -4.083 -1.086 1.00 0.00 N ATOM 244 CA TYR A 13 -6.231 -3.617 -1.416 1.00 0.00 C ATOM 245 C TYR A 13 -6.793 -4.378 -2.610 1.00 0.00 C ATOM 246 O TYR A 13 -7.920 -4.870 -2.580 1.00 0.00 O ATOM 247 CB TYR A 13 -6.208 -2.121 -1.729 1.00 0.00 C ATOM 248 CG TYR A 13 -5.476 -1.778 -3.009 1.00 0.00 C ATOM 249 CD1 TYR A 13 -4.091 -1.873 -3.088 1.00 0.00 C ATOM 250 CD2 TYR A 13 -6.171 -1.374 -4.142 1.00 0.00 C ATOM 251 CE1 TYR A 13 -3.420 -1.573 -4.259 1.00 0.00 C ATOM 252 CE2 TYR A 13 -5.507 -1.074 -5.317 1.00 0.00 C ATOM 253 CZ TYR A 13 -4.133 -1.175 -5.370 1.00 0.00 C ATOM 254 OH TYR A 13 -3.469 -0.875 -6.538 1.00 0.00 O ATOM 0 H TYR A 13 -4.253 -3.340 -0.802 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.872 -3.797 -0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.233 -1.758 -1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.738 -1.592 -0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.530 -2.186 -2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.247 -1.293 -4.104 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.344 -1.650 -4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.062 -0.762 -6.189 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.117 -0.613 -7.225 1.00 0.00 H new ATOM 264 N ARG A 14 -5.982 -4.466 -3.658 1.00 0.00 N ATOM 265 CA ARG A 14 -6.378 -5.164 -4.875 1.00 0.00 C ATOM 266 C ARG A 14 -6.447 -6.668 -4.634 1.00 0.00 C ATOM 267 O ARG A 14 -7.515 -7.274 -4.729 1.00 0.00 O ATOM 268 CB ARG A 14 -5.394 -4.859 -6.007 1.00 0.00 C ATOM 269 CG ARG A 14 -5.858 -5.352 -7.366 1.00 0.00 C ATOM 270 CD ARG A 14 -5.275 -6.718 -7.691 1.00 0.00 C ATOM 271 NE ARG A 14 -3.866 -6.636 -8.070 1.00 0.00 N ATOM 272 CZ ARG A 14 -3.027 -7.670 -8.038 1.00 0.00 C ATOM 273 NH1 ARG A 14 -3.448 -8.864 -7.646 1.00 0.00 N ATOM 274 NH2 ARG A 14 -1.762 -7.505 -8.400 1.00 0.00 N ATOM 0 H ARG A 14 -5.046 -4.062 -3.689 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.369 -4.813 -5.164 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.233 -3.782 -6.056 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.432 -5.315 -5.774 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.947 -5.406 -7.382 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.563 -4.637 -8.134 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.380 -7.372 -6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.843 -7.171 -8.504 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.504 -5.733 -8.377 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.420 -8.996 -7.366 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.800 -9.651 -7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.433 -6.588 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.118 -8.295 -8.376 1.00 0.00 H new ATOM 288 N ARG A 15 -5.304 -7.264 -4.310 1.00 0.00 N ATOM 289 CA ARG A 15 -5.243 -8.698 -4.042 1.00 0.00 C ATOM 290 C ARG A 15 -5.732 -8.996 -2.632 1.00 0.00 C ATOM 291 O ARG A 15 -4.993 -9.530 -1.805 1.00 0.00 O ATOM 292 CB ARG A 15 -3.817 -9.232 -4.218 1.00 0.00 C ATOM 293 CG ARG A 15 -2.733 -8.280 -3.738 1.00 0.00 C ATOM 294 CD ARG A 15 -1.368 -8.950 -3.721 1.00 0.00 C ATOM 295 NE ARG A 15 -1.280 -9.995 -2.701 1.00 0.00 N ATOM 296 CZ ARG A 15 -1.587 -11.273 -2.916 1.00 0.00 C ATOM 297 NH1 ARG A 15 -2.021 -11.673 -4.105 1.00 0.00 N ATOM 298 NH2 ARG A 15 -1.463 -12.157 -1.933 1.00 0.00 N ATOM 0 H ARG A 15 -4.410 -6.779 -4.227 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.892 -9.199 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.724 -10.174 -3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.651 -9.453 -5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.702 -7.406 -4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.977 -7.925 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.165 -9.382 -4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.599 -8.200 -3.538 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.964 -9.729 -1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.122 -10.999 -4.864 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.253 -12.654 -4.259 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.133 -11.857 -1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.698 -13.136 -2.095 1.00 0.00 H new ATOM 312 N TYR A 16 -6.982 -8.640 -2.359 1.00 0.00 N ATOM 313 CA TYR A 16 -7.562 -8.862 -1.044 1.00 0.00 C ATOM 314 C TYR A 16 -8.325 -10.184 -0.995 1.00 0.00 C ATOM 315 O TYR A 16 -9.257 -10.404 -1.768 1.00 0.00 O ATOM 316 CB TYR A 16 -8.478 -7.689 -0.669 1.00 0.00 C ATOM 317 CG TYR A 16 -9.896 -7.815 -1.187 1.00 0.00 C ATOM 318 CD1 TYR A 16 -10.177 -7.685 -2.541 1.00 0.00 C ATOM 319 CD2 TYR A 16 -10.952 -8.066 -0.318 1.00 0.00 C ATOM 320 CE1 TYR A 16 -11.470 -7.799 -3.014 1.00 0.00 C ATOM 321 CE2 TYR A 16 -12.247 -8.183 -0.785 1.00 0.00 C ATOM 322 CZ TYR A 16 -12.501 -8.049 -2.133 1.00 0.00 C ATOM 323 OH TYR A 16 -13.789 -8.164 -2.602 1.00 0.00 O ATOM 0 H TYR A 16 -7.610 -8.198 -3.030 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.753 -8.921 -0.316 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.507 -7.599 0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.044 -6.766 -1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.372 -7.492 -3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.757 -8.171 0.739 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.673 -7.693 -4.070 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.056 -8.379 -0.097 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.395 -8.341 -1.853 1.00 0.00 H new