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 8.575 -4.931 2.419 1.00 0.00 N ATOM 125 CA ALA X 9 7.706 -3.999 3.208 1.00 0.00 C ATOM 126 C ALA X 9 7.391 -2.761 2.362 1.00 0.00 C ATOM 127 O ALA X 9 6.274 -2.280 2.348 1.00 0.00 O ATOM 128 CB ALA X 9 8.507 -3.620 4.458 1.00 0.00 C ATOM 0 HA ALA X 9 6.757 -4.458 3.486 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.920 -2.939 5.074 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.736 -4.519 5.030 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.435 -3.132 4.161 1.00 0.00 H new ATOM 134 N LEU X 10 8.379 -2.266 1.656 1.00 0.00 N ATOM 135 CA LEU X 10 8.195 -1.063 0.777 1.00 0.00 C ATOM 136 C LEU X 10 7.102 -1.347 -0.263 1.00 0.00 C ATOM 137 O LEU X 10 6.162 -0.587 -0.416 1.00 0.00 O ATOM 138 CB LEU X 10 9.546 -0.861 0.075 1.00 0.00 C ATOM 139 CG LEU X 10 9.857 0.633 -0.045 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.373 0.840 -0.009 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.300 1.165 -1.371 1.00 0.00 C ATOM 0 H LEU X 10 9.324 -2.651 1.651 1.00 0.00 H new ATOM 0 HA LEU X 10 7.896 -0.181 1.343 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.335 -1.361 0.637 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.522 -1.316 -0.915 1.00 0.00 H new ATOM 0 HG LEU X 10 9.396 1.170 0.784 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.597 1.903 -0.094 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.770 0.460 0.932 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.833 0.304 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.521 2.229 -1.458 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.762 0.630 -2.201 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.221 1.015 -1.399 1.00 0.00 H new ATOM 153 N TYR X 11 7.233 -2.447 -0.969 1.00 0.00 N ATOM 154 CA TYR X 11 6.224 -2.828 -2.010 1.00 0.00 C ATOM 155 C TYR X 11 4.900 -3.291 -1.375 1.00 0.00 C ATOM 156 O TYR X 11 3.894 -3.382 -2.052 1.00 0.00 O ATOM 157 CB TYR X 11 6.875 -3.963 -2.811 1.00 0.00 C ATOM 158 CG TYR X 11 7.669 -3.378 -3.957 1.00 0.00 C ATOM 159 CD1 TYR X 11 8.954 -2.867 -3.731 1.00 0.00 C ATOM 160 CD2 TYR X 11 7.120 -3.345 -5.245 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.687 -2.323 -4.792 1.00 0.00 C ATOM 162 CE2 TYR X 11 7.853 -2.801 -6.304 1.00 0.00 C ATOM 163 CZ TYR X 11 9.137 -2.290 -6.079 1.00 0.00 C ATOM 164 OH TYR X 11 9.858 -1.753 -7.127 1.00 0.00 O ATOM 0 H TYR X 11 8.006 -3.105 -0.866 1.00 0.00 H new ATOM 0 HA TYR X 11 5.967 -1.978 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR X 11 7.527 -4.551 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR X 11 6.110 -4.639 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.379 -2.893 -2.738 1.00 0.00 H new ATOM 0 HD2 TYR X 11 6.130 -3.740 -5.420 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.677 -1.929 -4.618 1.00 0.00 H new ATOM 0 HE2 TYR X 11 7.428 -2.775 -7.297 1.00 0.00 H new ATOM 0 HH TYR X 11 9.330 -1.810 -7.951 1.00 0.00 H new ATOM 174 N GLY X 12 4.894 -3.579 -0.096 1.00 0.00 N ATOM 175 CA GLY X 12 3.648 -4.034 0.591 1.00 0.00 C ATOM 176 C GLY X 12 2.838 -2.844 1.134 1.00 0.00 C ATOM 177 O GLY X 12 1.682 -3.004 1.472 1.00 0.00 O ATOM 0 H GLY X 12 5.713 -3.517 0.509 1.00 0.00 H new ATOM 0 HA2 GLY X 12 3.035 -4.605 -0.106 1.00 0.00 H new ATOM 0 HA3 GLY X 12 3.907 -4.704 1.411 1.00 0.00 H new ATOM 181 N VAL X 13 3.415 -1.661 1.230 1.00 0.00 N ATOM 182 CA VAL X 13 2.647 -0.483 1.760 1.00 0.00 C ATOM 183 C VAL X 13 2.330 0.542 0.661 1.00 0.00 C ATOM 184 O VAL X 13 1.341 1.244 0.749 1.00 0.00 O ATOM 185 CB VAL X 13 3.498 0.152 2.879 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.753 -0.864 3.998 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.847 0.651 2.338 1.00 0.00 C ATOM 0 H VAL X 13 4.380 -1.463 0.965 1.00 0.00 H new ATOM 0 HA VAL X 13 1.683 -0.815 2.146 1.00 0.00 H new ATOM 0 HB VAL X 13 2.940 1.002 3.273 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.355 -0.401 4.780 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.801 -1.190 4.418 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.285 -1.725 3.593 1.00 0.00 H new ATOM 0 HG21 VAL X 13 5.424 1.093 3.150 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.401 -0.186 1.914 1.00 0.00 H new ATOM 0 HG23 VAL X 13 4.674 1.401 1.566 1.00 0.00 H new ATOM 197 N TRP X 14 3.149 0.635 -0.360 1.00 0.00 N ATOM 198 CA TRP X 14 2.892 1.623 -1.461 1.00 0.00 C ATOM 199 C TRP X 14 1.523 1.386 -2.129 1.00 0.00 C ATOM 200 O TRP X 14 0.729 2.305 -2.182 1.00 0.00 O ATOM 201 CB TRP X 14 4.051 1.473 -2.461 1.00 0.00 C ATOM 202 CG TRP X 14 3.975 2.546 -3.508 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.152 2.342 -4.834 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.705 3.974 -3.350 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.009 3.546 -5.498 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.734 4.581 -4.630 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.443 4.794 -2.238 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.509 5.949 -4.796 1.00 0.00 C ATOM 209 CZ3 TRP X 14 3.217 6.168 -2.402 1.00 0.00 C ATOM 210 CH2 TRP X 14 3.249 6.745 -3.677 1.00 0.00 C ATOM 0 H TRP X 14 3.988 0.068 -0.480 1.00 0.00 H new ATOM 0 HA TRP X 14 2.851 2.639 -1.070 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.004 1.534 -1.936 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.009 0.491 -2.933 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.370 1.392 -5.299 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.096 3.655 -6.508 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.416 4.361 -1.249 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.536 6.389 -5.782 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 3.017 6.785 -1.539 1.00 0.00 H new ATOM 0 HH2 TRP X 14 3.073 7.804 -3.796 1.00 0.00 H new ATOM 221 N PRO X 15 1.269 0.186 -2.619 1.00 0.00 N ATOM 222 CA PRO X 15 -0.040 -0.097 -3.275 1.00 0.00 C ATOM 223 C PRO X 15 -1.160 -0.208 -2.232 1.00 0.00 C ATOM 224 O PRO X 15 -2.274 0.199 -2.497 1.00 0.00 O ATOM 225 CB PRO X 15 0.190 -1.423 -3.997 1.00 0.00 C ATOM 226 CG PRO X 15 1.297 -2.088 -3.247 1.00 0.00 C ATOM 227 CD PRO X 15 2.135 -1.007 -2.617 1.00 0.00 C ATOM 0 HA PRO X 15 -0.354 0.694 -3.956 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.712 -2.035 -3.994 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.462 -1.262 -5.040 1.00 0.00 H new ATOM 0 HG2 PRO X 15 0.896 -2.755 -2.484 1.00 0.00 H new ATOM 0 HG3 PRO X 15 1.901 -2.699 -3.918 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.434 -1.277 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.050 -0.834 -3.184 1.00 0.00 H new ATOM 235 N LEU X 16 -0.880 -0.745 -1.060 1.00 0.00 N ATOM 236 CA LEU X 16 -1.941 -0.872 -0.006 1.00 0.00 C ATOM 237 C LEU X 16 -2.385 0.512 0.466 1.00 0.00 C ATOM 238 O LEU X 16 -3.566 0.760 0.595 1.00 0.00 O ATOM 239 CB LEU X 16 -1.325 -1.684 1.139 1.00 0.00 C ATOM 240 CG LEU X 16 -1.731 -3.156 1.001 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.988 -3.793 -0.177 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.380 -3.906 2.289 1.00 0.00 C ATOM 0 H LEU X 16 0.038 -1.100 -0.791 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.830 -1.372 -0.390 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.239 -1.592 1.120 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.661 -1.292 2.099 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.805 -3.216 0.823 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.281 -4.839 -0.269 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.240 -3.263 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.087 -3.731 -0.006 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.669 -4.952 2.191 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.307 -3.841 2.467 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.915 -3.459 3.127 1.00 0.00 H new ATOM 254 N LEU X 17 -1.455 1.404 0.701 1.00 0.00 N ATOM 255 CA LEU X 17 -1.820 2.792 1.143 1.00 0.00 C ATOM 256 C LEU X 17 -2.613 3.449 0.013 1.00 0.00 C ATOM 257 O LEU X 17 -3.608 4.108 0.246 1.00 0.00 O ATOM 258 CB LEU X 17 -0.492 3.519 1.401 1.00 0.00 C ATOM 259 CG LEU X 17 -0.752 4.912 1.990 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.142 5.131 3.214 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.437 5.978 0.936 1.00 0.00 C ATOM 0 H LEU X 17 -0.454 1.233 0.606 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.433 2.814 2.044 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.122 2.936 2.087 1.00 0.00 H new ATOM 0 HB3 LEU X 17 0.068 3.609 0.470 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.798 4.987 2.287 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.046 6.121 3.629 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.079 4.374 3.966 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.188 5.054 2.919 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.621 6.968 1.353 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.609 5.898 0.639 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.074 5.827 0.064 1.00 0.00 H new ATOM 273 N LEU X 18 -2.180 3.239 -1.206 1.00 0.00 N ATOM 274 CA LEU X 18 -2.896 3.807 -2.392 1.00 0.00 C ATOM 275 C LEU X 18 -4.299 3.182 -2.432 1.00 0.00 C ATOM 276 O LEU X 18 -5.282 3.857 -2.683 1.00 0.00 O ATOM 277 CB LEU X 18 -2.060 3.389 -3.612 1.00 0.00 C ATOM 278 CG LEU X 18 -1.427 4.622 -4.265 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.355 5.215 -3.344 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.779 4.216 -5.592 1.00 0.00 C ATOM 0 H LEU X 18 -1.350 2.691 -1.433 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.008 4.891 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.282 2.690 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.690 2.869 -4.334 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.202 5.368 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.088 6.091 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.809 5.506 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.420 4.470 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.328 5.091 -6.059 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.010 3.466 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.538 3.801 -6.256 1.00 0.00 H new ATOM 292 N LEU X 19 -4.386 1.893 -2.161 1.00 0.00 N ATOM 293 CA LEU X 19 -5.706 1.190 -2.149 1.00 0.00 C ATOM 294 C LEU X 19 -6.531 1.697 -0.964 1.00 0.00 C ATOM 295 O LEU X 19 -7.727 1.845 -1.060 1.00 0.00 O ATOM 296 CB LEU X 19 -5.395 -0.306 -1.985 1.00 0.00 C ATOM 297 CG LEU X 19 -5.979 -1.098 -3.159 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.337 -2.486 -3.203 1.00 0.00 C ATOM 299 CD2 LEU X 19 -7.493 -1.244 -2.981 1.00 0.00 C ATOM 0 H LEU X 19 -3.586 1.298 -1.946 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.276 1.370 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.317 -0.458 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.812 -0.671 -1.047 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.774 -0.569 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.751 -3.052 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.259 -2.385 -3.332 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -5.543 -3.012 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.905 -1.808 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -7.701 -1.772 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.952 -0.256 -2.948 1.00 0.00 H new ATOM 311 N LEU X 20 -5.881 1.963 0.143 1.00 0.00 N ATOM 312 CA LEU X 20 -6.582 2.472 1.366 1.00 0.00 C ATOM 313 C LEU X 20 -7.116 3.890 1.108 1.00 0.00 C ATOM 314 O LEU X 20 -8.213 4.220 1.517 1.00 0.00 O ATOM 315 CB LEU X 20 -5.517 2.483 2.479 1.00 0.00 C ATOM 316 CG LEU X 20 -5.837 1.444 3.565 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.237 1.679 4.136 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.755 0.031 2.977 1.00 0.00 C ATOM 0 H LEU X 20 -4.874 1.847 0.253 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.435 1.852 1.641 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.537 2.274 2.050 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.465 3.476 2.926 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.106 1.547 4.367 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.447 0.934 4.904 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.289 2.676 4.574 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.974 1.595 3.338 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.983 -0.700 3.753 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.474 -0.067 2.164 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.749 -0.147 2.596 1.00 0.00 H new ATOM 330 N LEU X 21 -6.347 4.721 0.428 1.00 0.00 N ATOM 331 CA LEU X 21 -6.789 6.125 0.119 1.00 0.00 C ATOM 332 C LEU X 21 -8.134 6.120 -0.628 1.00 0.00 C ATOM 333 O LEU X 21 -8.932 7.030 -0.495 1.00 0.00 O ATOM 334 CB LEU X 21 -5.675 6.721 -0.750 1.00 0.00 C ATOM 335 CG LEU X 21 -5.800 8.249 -0.782 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.884 8.859 0.281 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.388 8.765 -2.162 1.00 0.00 C ATOM 0 H LEU X 21 -5.422 4.481 0.071 1.00 0.00 H new ATOM 0 HA LEU X 21 -6.945 6.711 1.025 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.701 6.435 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.738 6.321 -1.762 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.833 8.532 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.973 9.945 0.258 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.174 8.492 1.265 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.851 8.575 0.078 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.477 9.851 -2.186 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.355 8.481 -2.363 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.038 8.331 -2.922 1.00 0.00 H new ATOM 349 N ALA X 22 -8.375 5.088 -1.396 1.00 0.00 N ATOM 350 CA ALA X 22 -9.648 4.949 -2.165 1.00 0.00 C ATOM 351 C ALA X 22 -10.087 3.478 -2.080 1.00 0.00 C ATOM 352 O ALA X 22 -10.311 2.819 -3.082 1.00 0.00 O ATOM 353 CB ALA X 22 -9.297 5.356 -3.602 1.00 0.00 C ATOM 0 H ALA X 22 -7.723 4.314 -1.525 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.465 5.564 -1.788 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.185 5.279 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.934 6.384 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.522 4.694 -3.988 1.00 0.00 H new