USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 13 TYR OH : rot 30:sc= 0 USER MOD Set 1.2: A 15 LYS NZ :NH3+ -176:sc= -0.796 (180deg=-0.798) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N PHE A 4 4.156 1.454 -2.652 1.00 0.00 N ATOM 62 CA PHE A 4 2.992 1.805 -3.381 1.00 0.00 C ATOM 63 C PHE A 4 1.808 1.794 -2.433 1.00 0.00 C ATOM 64 O PHE A 4 1.742 0.963 -1.523 1.00 0.00 O ATOM 65 CB PHE A 4 2.821 0.883 -4.608 1.00 0.00 C ATOM 66 CG PHE A 4 2.785 -0.598 -4.314 1.00 0.00 C ATOM 67 CD1 PHE A 4 3.957 -1.344 -4.288 1.00 0.00 C ATOM 68 CD2 PHE A 4 1.592 -1.240 -4.083 1.00 0.00 C ATOM 69 CE1 PHE A 4 3.926 -2.700 -4.031 1.00 0.00 C ATOM 70 CE2 PHE A 4 1.551 -2.590 -3.826 1.00 0.00 C ATOM 71 CZ PHE A 4 2.720 -3.325 -3.798 1.00 0.00 C ATOM 0 HA PHE A 4 3.075 2.812 -3.789 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.898 1.156 -5.119 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.639 1.077 -5.302 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.904 -0.857 -4.471 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.672 -0.675 -4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.844 -3.269 -4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.604 -3.076 -3.646 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.689 -4.385 -3.594 1.00 0.00 H new ATOM 81 N ARG A 5 0.933 2.741 -2.582 1.00 0.00 N ATOM 82 CA ARG A 5 -0.173 2.876 -1.677 1.00 0.00 C ATOM 83 C ARG A 5 -1.422 2.251 -2.283 1.00 0.00 C ATOM 84 O ARG A 5 -1.910 2.678 -3.339 1.00 0.00 O ATOM 85 CB ARG A 5 -0.379 4.351 -1.335 1.00 0.00 C ATOM 86 CG ARG A 5 -1.325 4.631 -0.185 1.00 0.00 C ATOM 87 CD ARG A 5 -1.427 6.127 0.051 1.00 0.00 C ATOM 88 NE ARG A 5 -2.254 6.478 1.217 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.936 7.628 1.336 1.00 0.00 C ATOM 90 NH1 ARG A 5 -2.953 8.503 0.334 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.609 7.892 2.448 1.00 0.00 N ATOM 0 H ARG A 5 0.962 3.438 -3.327 1.00 0.00 H new ATOM 0 HA ARG A 5 0.040 2.345 -0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.591 4.790 -1.099 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.753 4.862 -2.222 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.311 4.221 -0.406 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.969 4.135 0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.426 6.535 0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.845 6.600 -0.838 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.312 5.806 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.447 8.301 -0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.472 9.376 0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.609 7.220 3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.126 8.767 2.536 1.00 0.00 H new ATOM 105 N VAL A 6 -1.911 1.248 -1.623 1.00 0.00 N ATOM 106 CA VAL A 6 -3.060 0.496 -2.058 1.00 0.00 C ATOM 107 C VAL A 6 -4.246 0.877 -1.205 1.00 0.00 C ATOM 108 O VAL A 6 -4.101 1.093 -0.002 1.00 0.00 O ATOM 109 CB VAL A 6 -2.779 -1.043 -1.977 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.027 -1.882 -2.222 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.730 -1.410 -2.998 1.00 0.00 C ATOM 0 H VAL A 6 -1.516 0.916 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.277 0.732 -3.100 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.434 -1.258 -0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.773 -2.940 -2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.781 -1.641 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.421 -1.667 -3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.530 -2.480 -2.946 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.088 -1.156 -3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.812 -0.859 -2.791 1.00 0.00 H new ATOM 121 N CYS A 7 -5.390 0.973 -1.813 1.00 0.00 N ATOM 122 CA CYS A 7 -6.579 1.343 -1.118 1.00 0.00 C ATOM 123 C CYS A 7 -7.495 0.152 -0.999 1.00 0.00 C ATOM 124 O CYS A 7 -7.747 -0.560 -1.973 1.00 0.00 O ATOM 125 CB CYS A 7 -7.276 2.492 -1.838 1.00 0.00 C ATOM 126 SG CYS A 7 -6.274 4.013 -1.953 1.00 0.00 S ATOM 0 H CYS A 7 -5.522 0.796 -2.809 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.316 1.680 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.543 2.168 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.207 2.721 -1.319 1.00 0.00 H new ATOM 131 N TYR A 8 -7.941 -0.087 0.200 1.00 0.00 N ATOM 132 CA TYR A 8 -8.821 -1.167 0.512 1.00 0.00 C ATOM 133 C TYR A 8 -9.962 -0.635 1.339 1.00 0.00 C ATOM 134 O TYR A 8 -9.752 -0.255 2.486 1.00 0.00 O ATOM 135 CB TYR A 8 -8.063 -2.234 1.311 1.00 0.00 C ATOM 136 CG TYR A 8 -8.901 -3.431 1.706 1.00 0.00 C ATOM 137 CD1 TYR A 8 -9.172 -4.439 0.802 1.00 0.00 C ATOM 138 CD2 TYR A 8 -9.419 -3.548 2.989 1.00 0.00 C ATOM 139 CE1 TYR A 8 -9.932 -5.528 1.159 1.00 0.00 C ATOM 140 CE2 TYR A 8 -10.181 -4.634 3.353 1.00 0.00 C ATOM 141 CZ TYR A 8 -10.433 -5.620 2.432 1.00 0.00 C ATOM 142 OH TYR A 8 -11.192 -6.710 2.788 1.00 0.00 O ATOM 0 H TYR A 8 -7.693 0.483 1.009 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.202 -1.613 -0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.215 -2.579 0.720 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.658 -1.776 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.781 -4.371 -0.202 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.220 -2.773 3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.133 -6.308 0.439 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.577 -4.710 4.355 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.469 -6.624 3.724 1.00 0.00 H new ATOM 152 N ARG A 9 -11.139 -0.530 0.738 1.00 0.00 N ATOM 153 CA ARG A 9 -12.370 -0.093 1.428 1.00 0.00 C ATOM 154 C ARG A 9 -12.239 1.326 2.001 1.00 0.00 C ATOM 155 O ARG A 9 -12.967 1.707 2.921 1.00 0.00 O ATOM 156 CB ARG A 9 -12.748 -1.080 2.552 1.00 0.00 C ATOM 157 CG ARG A 9 -13.183 -2.462 2.093 1.00 0.00 C ATOM 158 CD ARG A 9 -14.429 -2.383 1.236 1.00 0.00 C ATOM 159 NE ARG A 9 -14.977 -3.704 0.922 1.00 0.00 N ATOM 160 CZ ARG A 9 -15.648 -4.010 -0.184 1.00 0.00 C ATOM 161 NH1 ARG A 9 -15.729 -3.132 -1.178 1.00 0.00 N ATOM 162 NH2 ARG A 9 -16.219 -5.209 -0.309 1.00 0.00 N ATOM 0 H ARG A 9 -11.280 -0.745 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.163 -0.079 0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.892 -1.190 3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.554 -0.642 3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.378 -2.931 1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.374 -3.094 2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.185 -1.793 1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.196 -1.860 0.309 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.833 -4.447 1.605 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.276 -2.222 -1.093 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.244 -3.368 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.141 -5.892 0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.734 -5.443 -1.158 1.00 0.00 H new ATOM 176 N GLY A 10 -11.349 2.103 1.444 1.00 0.00 N ATOM 177 CA GLY A 10 -11.129 3.432 1.932 1.00 0.00 C ATOM 178 C GLY A 10 -9.776 3.577 2.579 1.00 0.00 C ATOM 179 O GLY A 10 -9.188 4.661 2.568 1.00 0.00 O ATOM 0 H GLY A 10 -10.766 1.836 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.215 4.140 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.905 3.687 2.653 1.00 0.00 H new ATOM 183 N ILE A 11 -9.267 2.491 3.120 1.00 0.00 N ATOM 184 CA ILE A 11 -7.996 2.510 3.800 1.00 0.00 C ATOM 185 C ILE A 11 -6.887 2.446 2.763 1.00 0.00 C ATOM 186 O ILE A 11 -6.712 1.427 2.104 1.00 0.00 O ATOM 187 CB ILE A 11 -7.800 1.313 4.819 1.00 0.00 C ATOM 188 CG1 ILE A 11 -8.897 1.248 5.912 1.00 0.00 C ATOM 189 CG2 ILE A 11 -6.433 1.390 5.490 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.232 0.690 5.464 1.00 0.00 C ATOM 0 H ILE A 11 -9.721 1.578 3.100 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.964 3.432 4.381 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.877 0.404 4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.527 0.640 6.737 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.056 2.253 6.303 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.322 0.558 6.185 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.652 1.336 4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.347 2.331 6.034 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.926 0.689 6.304 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.634 1.309 4.662 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.097 -0.330 5.103 1.00 0.00 H new ATOM 202 N CYS A 12 -6.178 3.521 2.589 1.00 0.00 N ATOM 203 CA CYS A 12 -5.083 3.539 1.657 1.00 0.00 C ATOM 204 C CYS A 12 -3.786 3.478 2.415 1.00 0.00 C ATOM 205 O CYS A 12 -3.397 4.432 3.072 1.00 0.00 O ATOM 206 CB CYS A 12 -5.126 4.767 0.763 1.00 0.00 C ATOM 207 SG CYS A 12 -6.661 4.965 -0.204 1.00 0.00 S ATOM 0 H CYS A 12 -6.336 4.401 3.080 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.167 2.668 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.988 5.653 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.283 4.725 0.073 1.00 0.00 H new ATOM 212 N TYR A 13 -3.123 2.371 2.306 1.00 0.00 N ATOM 213 CA TYR A 13 -1.923 2.096 3.066 1.00 0.00 C ATOM 214 C TYR A 13 -0.756 1.779 2.147 1.00 0.00 C ATOM 215 O TYR A 13 -0.953 1.365 0.998 1.00 0.00 O ATOM 216 CB TYR A 13 -2.180 0.925 4.034 1.00 0.00 C ATOM 217 CG TYR A 13 -2.715 -0.335 3.359 1.00 0.00 C ATOM 218 CD1 TYR A 13 -4.081 -0.532 3.198 1.00 0.00 C ATOM 219 CD2 TYR A 13 -1.862 -1.315 2.882 1.00 0.00 C ATOM 220 CE1 TYR A 13 -4.577 -1.655 2.587 1.00 0.00 C ATOM 221 CE2 TYR A 13 -2.355 -2.437 2.275 1.00 0.00 C ATOM 222 CZ TYR A 13 -3.707 -2.608 2.127 1.00 0.00 C ATOM 223 OH TYR A 13 -4.186 -3.742 1.505 1.00 0.00 O ATOM 0 H TYR A 13 -3.396 1.614 1.679 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.663 2.986 3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.250 0.682 4.548 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.891 1.246 4.795 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.768 0.217 3.563 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.794 -1.192 2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.642 -1.787 2.470 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.675 -3.193 1.910 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.029 -3.535 1.051 1.00 0.00 H new ATOM 233 N ARG A 14 0.436 1.978 2.644 1.00 0.00 N ATOM 234 CA ARG A 14 1.639 1.700 1.894 1.00 0.00 C ATOM 235 C ARG A 14 2.031 0.245 1.982 1.00 0.00 C ATOM 236 O ARG A 14 2.001 -0.359 3.059 1.00 0.00 O ATOM 237 CB ARG A 14 2.804 2.546 2.398 1.00 0.00 C ATOM 238 CG ARG A 14 2.767 4.008 2.003 1.00 0.00 C ATOM 239 CD ARG A 14 3.842 4.799 2.746 1.00 0.00 C ATOM 240 NE ARG A 14 5.189 4.196 2.630 1.00 0.00 N ATOM 241 CZ ARG A 14 6.317 4.725 3.138 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.278 5.864 3.815 1.00 0.00 N ATOM 243 NH2 ARG A 14 7.472 4.096 2.982 1.00 0.00 N ATOM 0 H ARG A 14 0.604 2.339 3.583 1.00 0.00 H new ATOM 0 HA ARG A 14 1.421 1.948 0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.833 2.482 3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.733 2.111 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.918 4.103 0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.784 4.424 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.871 5.817 2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.571 4.869 3.799 1.00 0.00 H new ATOM 0 HE ARG A 14 5.268 3.312 2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.389 6.345 3.953 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.137 6.260 4.198 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.506 3.211 2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.327 4.497 3.367 1.00 0.00 H new ATOM 257 N LYS A 15 2.345 -0.312 0.860 1.00 0.00 N ATOM 258 CA LYS A 15 2.928 -1.618 0.775 1.00 0.00 C ATOM 259 C LYS A 15 4.352 -1.432 0.316 1.00 0.00 C ATOM 260 O LYS A 15 4.600 -0.837 -0.749 1.00 0.00 O ATOM 261 CB LYS A 15 2.168 -2.514 -0.195 1.00 0.00 C ATOM 262 CG LYS A 15 0.771 -2.899 0.258 1.00 0.00 C ATOM 263 CD LYS A 15 0.104 -3.776 -0.780 1.00 0.00 C ATOM 264 CE LYS A 15 -1.246 -4.292 -0.326 1.00 0.00 C ATOM 265 NZ LYS A 15 -1.143 -5.183 0.851 1.00 0.00 N ATOM 0 H LYS A 15 2.202 0.134 -0.046 1.00 0.00 H new ATOM 0 HA LYS A 15 2.885 -2.110 1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.096 -2.006 -1.157 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.746 -3.424 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.823 -3.427 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.175 -2.002 0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.019 -3.210 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.754 -4.621 -1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.892 -3.448 -0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.720 -4.831 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.083 -5.563 1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.495 -5.968 0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.779 -4.645 1.663 1.00 0.00 H new