USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -1.15 USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.403 2.234 -0.845 1.00 0.00 N ATOM 115 CA VAL A 6 -4.741 2.831 0.448 1.00 0.00 C ATOM 116 C VAL A 6 -3.789 3.946 0.824 1.00 0.00 C ATOM 117 O VAL A 6 -3.677 4.320 1.991 1.00 0.00 O ATOM 118 CB VAL A 6 -4.675 1.790 1.567 1.00 0.00 C ATOM 119 CG1 VAL A 6 -5.291 2.332 2.849 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.347 0.495 1.145 1.00 0.00 C ATOM 0 HA VAL A 6 -5.752 3.225 0.340 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.625 1.573 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.232 1.574 3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.747 3.222 3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.335 2.589 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.286 -0.228 1.958 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.393 0.688 0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.844 0.094 0.265 1.00 0.00 H new ATOM 130 N TYR A 7 -3.093 4.456 -0.156 1.00 0.00 N ATOM 131 CA TYR A 7 -2.132 5.508 0.063 1.00 0.00 C ATOM 132 C TYR A 7 -2.755 6.870 -0.138 1.00 0.00 C ATOM 133 O TYR A 7 -2.335 7.858 0.449 1.00 0.00 O ATOM 134 CB TYR A 7 -1.006 5.306 -0.926 1.00 0.00 C ATOM 135 CG TYR A 7 -1.133 6.120 -2.219 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.331 6.161 -2.947 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.051 6.842 -2.718 1.00 0.00 C ATOM 138 CE1 TYR A 7 -2.430 6.889 -4.118 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.152 7.573 -3.887 1.00 0.00 C ATOM 140 CZ TYR A 7 -1.341 7.593 -4.582 1.00 0.00 C ATOM 141 OH TYR A 7 -1.439 8.318 -5.746 1.00 0.00 O ATOM 0 H TYR A 7 -3.174 4.156 -1.128 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.767 5.467 1.089 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.065 5.565 -0.441 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.952 4.248 -1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.190 5.615 -2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.886 6.830 -2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.359 6.906 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.699 8.127 -4.254 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.582 8.756 -5.932 1.00 0.00 H new ATOM 151 N TYR A 8 -3.747 6.882 -0.999 1.00 0.00 N ATOM 152 CA TYR A 8 -4.473 8.072 -1.381 1.00 0.00 C ATOM 153 C TYR A 8 -3.541 9.252 -1.643 1.00 0.00 C ATOM 154 O TYR A 8 -3.359 9.675 -2.784 1.00 0.00 O ATOM 155 CB TYR A 8 -5.527 8.387 -0.342 1.00 0.00 C ATOM 156 CG TYR A 8 -5.269 7.802 1.040 1.00 0.00 C ATOM 157 CD1 TYR A 8 -4.432 8.433 1.958 1.00 0.00 C ATOM 158 CD2 TYR A 8 -5.872 6.609 1.420 1.00 0.00 C ATOM 159 CE1 TYR A 8 -4.204 7.889 3.208 1.00 0.00 C ATOM 160 CE2 TYR A 8 -5.651 6.063 2.670 1.00 0.00 C ATOM 161 CZ TYR A 8 -4.816 6.705 3.559 1.00 0.00 C ATOM 162 OH TYR A 8 -4.593 6.163 4.804 1.00 0.00 O ATOM 0 H TYR A 8 -4.081 6.039 -1.467 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.979 7.880 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.612 9.470 -0.251 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.489 8.021 -0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.953 9.363 1.688 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.525 6.100 0.726 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.549 8.389 3.906 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.131 5.137 2.949 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.099 5.329 4.893 1.00 0.00 H new ATOM 172 N ARG A 9 -2.935 9.741 -0.590 1.00 0.00 N ATOM 173 CA ARG A 9 -1.985 10.836 -0.668 1.00 0.00 C ATOM 174 C ARG A 9 -0.834 10.551 0.285 1.00 0.00 C ATOM 175 O ARG A 9 -0.265 11.456 0.898 1.00 0.00 O ATOM 176 CB ARG A 9 -2.662 12.164 -0.319 1.00 0.00 C ATOM 177 CG ARG A 9 -3.040 12.294 1.149 1.00 0.00 C ATOM 178 CD ARG A 9 -4.114 13.349 1.356 1.00 0.00 C ATOM 179 NE ARG A 9 -5.449 12.839 1.054 1.00 0.00 N ATOM 180 CZ ARG A 9 -6.575 13.406 1.483 1.00 0.00 C ATOM 181 NH1 ARG A 9 -6.531 14.501 2.232 1.00 0.00 N ATOM 182 NH2 ARG A 9 -7.748 12.877 1.162 1.00 0.00 N ATOM 0 H ARG A 9 -3.085 9.391 0.356 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.604 10.919 -1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.994 12.983 -0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.560 12.274 -0.927 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.396 11.333 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.156 12.554 1.732 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.085 13.698 2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.903 14.210 0.722 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.523 11.999 0.481 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.632 14.912 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.397 14.931 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.788 12.036 0.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.610 13.311 1.491 1.00 0.00 H new ATOM 196 N GLY A 10 -0.517 9.267 0.406 1.00 0.00 N ATOM 197 CA GLY A 10 0.538 8.823 1.284 1.00 0.00 C ATOM 198 C GLY A 10 1.762 8.364 0.523 1.00 0.00 C ATOM 199 O GLY A 10 2.694 9.143 0.331 1.00 0.00 O ATOM 0 H GLY A 10 -0.985 8.516 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.814 9.635 1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.171 8.006 1.905 1.00 0.00 H new ATOM 203 N ILE A 11 1.749 7.103 0.068 1.00 0.00 N ATOM 204 CA ILE A 11 2.869 6.540 -0.697 1.00 0.00 C ATOM 205 C ILE A 11 2.804 4.999 -0.786 1.00 0.00 C ATOM 206 O ILE A 11 3.724 4.297 -0.395 1.00 0.00 O ATOM 207 CB ILE A 11 4.246 7.023 -0.150 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.303 6.957 -1.246 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.714 6.263 1.085 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.429 5.583 -1.843 1.00 0.00 C ATOM 0 H ILE A 11 0.976 6.455 0.217 1.00 0.00 H new ATOM 0 HA ILE A 11 2.771 6.920 -1.714 1.00 0.00 H new ATOM 0 HB ILE A 11 4.104 8.057 0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.052 7.669 -2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.266 7.261 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.679 6.654 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.985 6.386 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.813 5.204 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.195 5.592 -2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.708 4.872 -1.065 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.475 5.287 -2.279 1.00 0.00 H new ATOM 222 N TYR A 12 1.714 4.505 -1.365 1.00 0.00 N ATOM 223 CA TYR A 12 1.476 3.075 -1.586 1.00 0.00 C ATOM 224 C TYR A 12 1.918 2.186 -0.436 1.00 0.00 C ATOM 225 O TYR A 12 1.082 1.584 0.238 1.00 0.00 O ATOM 226 CB TYR A 12 2.128 2.650 -2.896 1.00 0.00 C ATOM 227 CG TYR A 12 1.461 3.270 -4.106 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.078 3.406 -4.163 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.210 3.732 -5.180 1.00 0.00 C ATOM 230 CE1 TYR A 12 -0.539 3.981 -5.255 1.00 0.00 C ATOM 231 CE2 TYR A 12 1.600 4.309 -6.279 1.00 0.00 C ATOM 232 CZ TYR A 12 0.226 4.432 -6.311 1.00 0.00 C ATOM 233 OH TYR A 12 -0.384 5.009 -7.401 1.00 0.00 O ATOM 0 H TYR A 12 0.954 5.096 -1.702 1.00 0.00 H new ATOM 0 HA TYR A 12 0.396 2.939 -1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.181 2.932 -2.882 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.090 1.564 -2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.524 3.055 -3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.286 3.639 -5.157 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.614 4.077 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.196 4.661 -7.108 1.00 0.00 H new ATOM 0 HH TYR A 12 0.296 5.273 -8.055 1.00 0.00 H new ATOM 243 N TYR A 13 3.216 2.104 -0.219 1.00 0.00 N ATOM 244 CA TYR A 13 3.786 1.296 0.851 1.00 0.00 C ATOM 245 C TYR A 13 4.123 -0.111 0.366 1.00 0.00 C ATOM 246 O TYR A 13 4.138 -1.061 1.146 1.00 0.00 O ATOM 247 CB TYR A 13 2.862 1.232 2.084 1.00 0.00 C ATOM 248 CG TYR A 13 2.199 2.554 2.403 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.768 3.738 1.972 1.00 0.00 C ATOM 250 CD2 TYR A 13 1.002 2.619 3.104 1.00 0.00 C ATOM 251 CE1 TYR A 13 2.180 4.950 2.222 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.399 3.834 3.363 1.00 0.00 C ATOM 253 CZ TYR A 13 0.990 4.999 2.916 1.00 0.00 C ATOM 254 OH TYR A 13 0.395 6.214 3.173 1.00 0.00 O ATOM 0 H TYR A 13 3.911 2.596 -0.780 1.00 0.00 H new ATOM 0 HA TYR A 13 4.710 1.787 1.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.092 0.479 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.442 0.906 2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.699 3.707 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.537 1.708 3.451 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.646 5.861 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.530 3.873 3.912 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.437 6.072 3.670 1.00 0.00 H new