USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 : X 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N ALA X 9 10.278 -4.920 0.527 1.00 0.00 N ATOM 125 CA ALA X 9 9.057 -5.423 1.239 1.00 0.00 C ATOM 126 C ALA X 9 8.160 -4.239 1.619 1.00 0.00 C ATOM 127 O ALA X 9 6.949 -4.313 1.532 1.00 0.00 O ATOM 128 CB ALA X 9 9.566 -6.146 2.489 1.00 0.00 C ATOM 0 HA ALA X 9 8.465 -6.094 0.617 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.719 -6.537 3.053 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.217 -6.969 2.194 1.00 0.00 H new ATOM 0 HB3 ALA X 9 10.125 -5.447 3.111 1.00 0.00 H new ATOM 134 N LEU X 10 8.767 -3.150 2.027 1.00 0.00 N ATOM 135 CA LEU X 10 8.001 -1.921 2.415 1.00 0.00 C ATOM 136 C LEU X 10 7.211 -1.408 1.204 1.00 0.00 C ATOM 137 O LEU X 10 6.026 -1.142 1.292 1.00 0.00 O ATOM 138 CB LEU X 10 9.060 -0.891 2.835 1.00 0.00 C ATOM 139 CG LEU X 10 8.525 -0.031 3.984 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.693 0.616 4.731 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.614 1.066 3.424 1.00 0.00 C ATOM 0 H LEU X 10 9.780 -3.059 2.109 1.00 0.00 H new ATOM 0 HA LEU X 10 7.290 -2.113 3.218 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.972 -1.401 3.145 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.321 -0.258 1.987 1.00 0.00 H new ATOM 0 HG LEU X 10 7.959 -0.662 4.669 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.309 1.227 5.548 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.343 -0.161 5.134 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.261 1.244 4.044 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.234 1.677 4.243 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.181 1.693 2.736 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.778 0.609 2.894 1.00 0.00 H new ATOM 153 N TYR X 11 7.876 -1.282 0.077 1.00 0.00 N ATOM 154 CA TYR X 11 7.197 -0.795 -1.169 1.00 0.00 C ATOM 155 C TYR X 11 6.200 -1.829 -1.726 1.00 0.00 C ATOM 156 O TYR X 11 5.453 -1.527 -2.637 1.00 0.00 O ATOM 157 CB TYR X 11 8.320 -0.513 -2.174 1.00 0.00 C ATOM 158 CG TYR X 11 8.728 0.938 -2.070 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.728 1.323 -1.167 1.00 0.00 C ATOM 160 CD2 TYR X 11 8.106 1.900 -2.875 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.104 2.668 -1.071 1.00 0.00 C ATOM 162 CE2 TYR X 11 8.482 3.244 -2.778 1.00 0.00 C ATOM 163 CZ TYR X 11 9.481 3.630 -1.877 1.00 0.00 C ATOM 164 OH TYR X 11 9.850 4.957 -1.784 1.00 0.00 O ATOM 0 H TYR X 11 8.867 -1.497 -0.033 1.00 0.00 H new ATOM 0 HA TYR X 11 6.606 0.097 -0.964 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.175 -1.159 -1.973 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.983 -0.737 -3.186 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.209 0.582 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR X 11 7.335 1.604 -3.571 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.875 2.964 -0.375 1.00 0.00 H new ATOM 0 HE2 TYR X 11 8.001 3.985 -3.399 1.00 0.00 H new ATOM 0 HH TYR X 11 9.320 5.489 -2.413 1.00 0.00 H new ATOM 174 N GLY X 12 6.174 -3.026 -1.191 1.00 0.00 N ATOM 175 CA GLY X 12 5.223 -4.070 -1.677 1.00 0.00 C ATOM 176 C GLY X 12 3.896 -3.937 -0.915 1.00 0.00 C ATOM 177 O GLY X 12 2.839 -4.169 -1.468 1.00 0.00 O ATOM 0 H GLY X 12 6.781 -3.326 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.055 -3.956 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.646 -5.063 -1.525 1.00 0.00 H new ATOM 181 N VAL X 13 3.951 -3.563 0.347 1.00 0.00 N ATOM 182 CA VAL X 13 2.697 -3.406 1.159 1.00 0.00 C ATOM 183 C VAL X 13 2.215 -1.945 1.179 1.00 0.00 C ATOM 184 O VAL X 13 1.046 -1.690 1.386 1.00 0.00 O ATOM 185 CB VAL X 13 3.019 -3.905 2.583 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.541 -5.344 2.535 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.077 -3.014 3.256 1.00 0.00 C ATOM 0 H VAL X 13 4.815 -3.359 0.850 1.00 0.00 H new ATOM 0 HA VAL X 13 1.885 -3.986 0.720 1.00 0.00 H new ATOM 0 HB VAL X 13 2.098 -3.863 3.164 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.764 -5.684 3.546 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.783 -5.991 2.094 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.447 -5.382 1.931 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.284 -3.389 4.258 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.994 -3.029 2.666 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.704 -1.992 3.321 1.00 0.00 H new ATOM 197 N TRP X 14 3.104 -0.999 0.966 1.00 0.00 N ATOM 198 CA TRP X 14 2.720 0.455 0.969 1.00 0.00 C ATOM 199 C TRP X 14 1.584 0.758 -0.030 1.00 0.00 C ATOM 200 O TRP X 14 0.599 1.362 0.355 1.00 0.00 O ATOM 201 CB TRP X 14 3.991 1.232 0.592 1.00 0.00 C ATOM 202 CG TRP X 14 3.731 2.709 0.637 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.137 3.591 -0.306 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.019 3.490 1.645 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.724 4.859 0.057 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.030 4.850 1.251 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.371 3.158 2.848 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.422 5.842 2.023 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.759 4.151 3.627 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.784 5.490 3.217 1.00 0.00 C ATOM 0 H TRP X 14 4.093 -1.175 0.788 1.00 0.00 H new ATOM 0 HA TRP X 14 2.341 0.745 1.949 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.798 0.977 1.278 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.319 0.944 -0.407 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.694 3.344 -1.198 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.909 5.699 -0.490 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.344 2.129 3.175 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.444 6.873 1.701 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.265 3.881 4.549 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.311 6.250 3.822 1.00 0.00 H new ATOM 221 N PRO X 15 1.743 0.342 -1.274 1.00 0.00 N ATOM 222 CA PRO X 15 0.693 0.600 -2.300 1.00 0.00 C ATOM 223 C PRO X 15 -0.579 -0.207 -2.005 1.00 0.00 C ATOM 224 O PRO X 15 -1.658 0.219 -2.363 1.00 0.00 O ATOM 225 CB PRO X 15 1.353 0.189 -3.615 1.00 0.00 C ATOM 226 CG PRO X 15 2.405 -0.792 -3.225 1.00 0.00 C ATOM 227 CD PRO X 15 2.878 -0.399 -1.851 1.00 0.00 C ATOM 0 HA PRO X 15 0.363 1.639 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.630 -0.257 -4.298 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.785 1.049 -4.126 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.005 -1.806 -3.221 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.230 -0.777 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.128 -1.274 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.774 0.220 -1.901 1.00 0.00 H new ATOM 235 N LEU X 16 -0.471 -1.346 -1.352 1.00 0.00 N ATOM 236 CA LEU X 16 -1.695 -2.152 -1.035 1.00 0.00 C ATOM 237 C LEU X 16 -2.570 -1.361 -0.065 1.00 0.00 C ATOM 238 O LEU X 16 -3.763 -1.250 -0.259 1.00 0.00 O ATOM 239 CB LEU X 16 -1.205 -3.460 -0.397 1.00 0.00 C ATOM 240 CG LEU X 16 -1.976 -4.669 -0.954 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.481 -4.500 -0.713 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.711 -4.811 -2.458 1.00 0.00 C ATOM 0 H LEU X 16 0.408 -1.748 -1.027 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.290 -2.367 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.139 -3.585 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.331 -3.411 0.685 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.633 -5.566 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -4.013 -5.363 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.671 -4.420 0.357 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.830 -3.596 -1.212 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.260 -5.669 -2.845 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.040 -3.908 -2.972 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -0.644 -4.957 -2.627 1.00 0.00 H new ATOM 254 N LEU X 17 -1.972 -0.804 0.957 1.00 0.00 N ATOM 255 CA LEU X 17 -2.749 0.010 1.949 1.00 0.00 C ATOM 256 C LEU X 17 -3.284 1.252 1.231 1.00 0.00 C ATOM 257 O LEU X 17 -4.411 1.656 1.438 1.00 0.00 O ATOM 258 CB LEU X 17 -1.764 0.397 3.060 1.00 0.00 C ATOM 259 CG LEU X 17 -1.867 -0.597 4.221 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.976 -1.812 3.947 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.407 0.084 5.514 1.00 0.00 C ATOM 0 H LEU X 17 -0.973 -0.877 1.151 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.594 -0.533 2.372 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.747 0.407 2.668 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.980 1.405 3.413 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.902 -0.924 4.322 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -1.054 -2.515 4.776 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -1.298 -2.299 3.027 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.059 -1.488 3.842 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.479 -0.621 6.342 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.373 0.411 5.405 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.041 0.947 5.716 1.00 0.00 H new ATOM 273 N LEU X 18 -2.475 1.832 0.377 1.00 0.00 N ATOM 274 CA LEU X 18 -2.904 3.039 -0.399 1.00 0.00 C ATOM 275 C LEU X 18 -4.087 2.640 -1.293 1.00 0.00 C ATOM 276 O LEU X 18 -5.035 3.388 -1.440 1.00 0.00 O ATOM 277 CB LEU X 18 -1.678 3.448 -1.232 1.00 0.00 C ATOM 278 CG LEU X 18 -0.995 4.674 -0.610 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.569 4.377 0.832 1.00 0.00 C ATOM 280 CD2 LEU X 18 0.247 5.034 -1.429 1.00 0.00 C ATOM 0 H LEU X 18 -1.525 1.517 0.182 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.229 3.868 0.229 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -0.973 2.618 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -1.983 3.673 -2.254 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.701 5.504 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.087 5.257 1.257 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.447 4.122 1.426 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.130 3.541 0.840 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.733 5.904 -0.989 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.940 4.192 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.046 5.262 -2.454 1.00 0.00 H new ATOM 292 N LEU X 19 -4.039 1.452 -1.866 1.00 0.00 N ATOM 293 CA LEU X 19 -5.160 0.966 -2.733 1.00 0.00 C ATOM 294 C LEU X 19 -6.354 0.631 -1.837 1.00 0.00 C ATOM 295 O LEU X 19 -7.489 0.922 -2.164 1.00 0.00 O ATOM 296 CB LEU X 19 -4.633 -0.291 -3.441 1.00 0.00 C ATOM 297 CG LEU X 19 -4.965 -0.227 -4.937 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.846 0.506 -5.681 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.097 -1.647 -5.495 1.00 0.00 C ATOM 0 H LEU X 19 -3.263 0.797 -1.766 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.483 1.707 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.555 -0.372 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.079 -1.182 -2.999 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.905 0.308 -5.073 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.084 0.550 -6.744 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.750 1.518 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -2.906 -0.028 -5.542 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -5.333 -1.600 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.157 -2.182 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -5.895 -2.172 -4.969 1.00 0.00 H new ATOM 311 N LEU X 20 -6.081 0.029 -0.703 1.00 0.00 N ATOM 312 CA LEU X 20 -7.159 -0.344 0.270 1.00 0.00 C ATOM 313 C LEU X 20 -7.858 0.923 0.785 1.00 0.00 C ATOM 314 O LEU X 20 -9.061 0.937 0.966 1.00 0.00 O ATOM 315 CB LEU X 20 -6.447 -1.069 1.421 1.00 0.00 C ATOM 316 CG LEU X 20 -6.699 -2.577 1.329 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.718 -3.317 2.241 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.133 -2.887 1.772 1.00 0.00 C ATOM 0 H LEU X 20 -5.139 -0.224 -0.405 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.922 -0.974 -0.187 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.376 -0.868 1.381 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.807 -0.690 2.378 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.557 -2.903 0.299 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.898 -4.390 2.175 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.696 -3.101 1.928 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.860 -2.988 3.271 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.310 -3.960 1.706 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.275 -2.559 2.802 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.835 -2.363 1.124 1.00 0.00 H new ATOM 330 N LEU X 21 -7.109 1.983 1.014 1.00 0.00 N ATOM 331 CA LEU X 21 -7.706 3.265 1.513 1.00 0.00 C ATOM 332 C LEU X 21 -8.707 3.846 0.500 1.00 0.00 C ATOM 333 O LEU X 21 -9.616 4.566 0.871 1.00 0.00 O ATOM 334 CB LEU X 21 -6.522 4.216 1.730 1.00 0.00 C ATOM 335 CG LEU X 21 -6.906 5.303 2.739 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.721 4.774 4.163 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.011 6.529 2.535 1.00 0.00 C ATOM 0 H LEU X 21 -6.099 2.011 0.874 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.268 3.110 2.434 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.658 3.659 2.093 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.232 4.672 0.783 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.949 5.581 2.588 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.995 5.550 4.878 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.357 3.902 4.313 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.679 4.493 4.314 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.284 7.302 3.253 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.969 6.247 2.684 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.142 6.911 1.523 1.00 0.00 H new ATOM 349 N ALA X 22 -8.550 3.533 -0.763 1.00 0.00 N ATOM 350 CA ALA X 22 -9.488 4.052 -1.810 1.00 0.00 C ATOM 351 C ALA X 22 -10.459 2.945 -2.267 1.00 0.00 C ATOM 352 O ALA X 22 -11.010 3.011 -3.353 1.00 0.00 O ATOM 353 CB ALA X 22 -8.588 4.500 -2.966 1.00 0.00 C ATOM 0 H ALA X 22 -7.805 2.934 -1.118 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.106 4.869 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.204 4.894 -3.775 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.907 5.276 -2.617 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.012 3.649 -3.330 1.00 0.00 H new