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 8.858 -5.492 1.701 1.00 0.00 N ATOM 125 CA ALA X 9 7.391 -5.784 1.795 1.00 0.00 C ATOM 126 C ALA X 9 6.634 -4.465 1.985 1.00 0.00 C ATOM 127 O ALA X 9 5.591 -4.249 1.400 1.00 0.00 O ATOM 128 CB ALA X 9 7.219 -6.703 3.008 1.00 0.00 C ATOM 0 HA ALA X 9 6.999 -6.263 0.898 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.165 -6.952 3.129 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.793 -7.617 2.856 1.00 0.00 H new ATOM 0 HB3 ALA X 9 7.577 -6.195 3.903 1.00 0.00 H new ATOM 134 N LEU X 10 7.180 -3.583 2.791 1.00 0.00 N ATOM 135 CA LEU X 10 6.544 -2.246 3.045 1.00 0.00 C ATOM 136 C LEU X 10 6.479 -1.452 1.732 1.00 0.00 C ATOM 137 O LEU X 10 5.515 -0.762 1.459 1.00 0.00 O ATOM 138 CB LEU X 10 7.465 -1.527 4.046 1.00 0.00 C ATOM 139 CG LEU X 10 6.662 -0.977 5.235 1.00 0.00 C ATOM 140 CD1 LEU X 10 5.637 0.056 4.754 1.00 0.00 C ATOM 141 CD2 LEU X 10 5.935 -2.117 5.955 1.00 0.00 C ATOM 0 H LEU X 10 8.055 -3.735 3.293 1.00 0.00 H new ATOM 0 HA LEU X 10 5.530 -2.344 3.432 1.00 0.00 H new ATOM 0 HB2 LEU X 10 8.227 -2.218 4.406 1.00 0.00 H new ATOM 0 HB3 LEU X 10 7.986 -0.711 3.545 1.00 0.00 H new ATOM 0 HG LEU X 10 7.356 -0.498 5.926 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.076 0.437 5.608 1.00 0.00 H new ATOM 0 HD12 LEU X 10 6.154 0.880 4.263 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.951 -0.413 4.049 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.370 -1.715 6.796 1.00 0.00 H new ATOM 0 HD22 LEU X 10 5.253 -2.609 5.261 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.664 -2.840 6.321 1.00 0.00 H new ATOM 153 N TYR X 11 7.505 -1.558 0.922 1.00 0.00 N ATOM 154 CA TYR X 11 7.529 -0.828 -0.384 1.00 0.00 C ATOM 155 C TYR X 11 6.632 -1.542 -1.404 1.00 0.00 C ATOM 156 O TYR X 11 6.092 -0.923 -2.300 1.00 0.00 O ATOM 157 CB TYR X 11 8.998 -0.820 -0.828 1.00 0.00 C ATOM 158 CG TYR X 11 9.741 0.280 -0.099 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.928 0.205 1.289 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.241 1.376 -0.810 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.612 1.220 1.961 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.926 2.392 -0.136 1.00 0.00 C ATOM 163 CZ TYR X 11 11.112 2.314 1.249 1.00 0.00 C ATOM 164 OH TYR X 11 11.787 3.315 1.912 1.00 0.00 O ATOM 0 H TYR X 11 8.333 -2.123 1.112 1.00 0.00 H new ATOM 0 HA TYR X 11 7.146 0.189 -0.297 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.458 -1.785 -0.617 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.062 -0.665 -1.905 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.542 -0.640 1.840 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.098 1.438 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.755 1.160 3.030 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.312 3.238 -0.685 1.00 0.00 H new ATOM 0 HH TYR X 11 12.069 4.000 1.270 1.00 0.00 H new ATOM 174 N GLY X 12 6.467 -2.836 -1.259 1.00 0.00 N ATOM 175 CA GLY X 12 5.603 -3.620 -2.194 1.00 0.00 C ATOM 176 C GLY X 12 4.121 -3.292 -1.946 1.00 0.00 C ATOM 177 O GLY X 12 3.319 -3.351 -2.860 1.00 0.00 O ATOM 0 H GLY X 12 6.902 -3.389 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.867 -3.388 -3.226 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.776 -4.687 -2.053 1.00 0.00 H new ATOM 181 N VAL X 13 3.750 -2.947 -0.728 1.00 0.00 N ATOM 182 CA VAL X 13 2.313 -2.613 -0.433 1.00 0.00 C ATOM 183 C VAL X 13 1.989 -1.131 -0.718 1.00 0.00 C ATOM 184 O VAL X 13 0.887 -0.688 -0.451 1.00 0.00 O ATOM 185 CB VAL X 13 2.057 -2.965 1.046 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.270 -4.464 1.277 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.990 -2.178 1.976 1.00 0.00 C ATOM 0 H VAL X 13 4.380 -2.883 0.072 1.00 0.00 H new ATOM 0 HA VAL X 13 1.658 -3.189 -1.087 1.00 0.00 H new ATOM 0 HB VAL X 13 1.026 -2.697 1.275 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.086 -4.700 2.325 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.580 -5.030 0.651 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.295 -4.730 1.019 1.00 0.00 H new ATOM 0 HG21 VAL X 13 2.784 -2.449 3.012 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.027 -2.416 1.738 1.00 0.00 H new ATOM 0 HG23 VAL X 13 2.823 -1.110 1.840 1.00 0.00 H new ATOM 197 N TRP X 14 2.921 -0.371 -1.260 1.00 0.00 N ATOM 198 CA TRP X 14 2.660 1.079 -1.571 1.00 0.00 C ATOM 199 C TRP X 14 1.439 1.226 -2.507 1.00 0.00 C ATOM 200 O TRP X 14 0.525 1.968 -2.190 1.00 0.00 O ATOM 201 CB TRP X 14 3.943 1.603 -2.239 1.00 0.00 C ATOM 202 CG TRP X 14 3.815 3.054 -2.612 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.413 3.621 -3.686 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.069 4.127 -1.953 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.085 4.963 -3.731 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.261 5.324 -2.687 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.255 4.182 -0.807 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.666 6.527 -2.297 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.657 5.387 -0.413 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.861 6.558 -1.155 1.00 0.00 C ATOM 0 H TRP X 14 3.857 -0.696 -1.502 1.00 0.00 H new ATOM 0 HA TRP X 14 2.425 1.648 -0.671 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.787 1.473 -1.561 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.157 1.014 -3.131 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.045 3.107 -4.395 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.413 5.608 -4.450 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.089 3.287 -0.225 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.827 7.426 -2.874 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.034 5.413 0.469 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.397 7.483 -0.845 1.00 0.00 H new ATOM 221 N PRO X 15 1.445 0.515 -3.623 1.00 0.00 N ATOM 222 CA PRO X 15 0.302 0.590 -4.580 1.00 0.00 C ATOM 223 C PRO X 15 -0.950 -0.055 -3.967 1.00 0.00 C ATOM 224 O PRO X 15 -2.052 0.309 -4.318 1.00 0.00 O ATOM 225 CB PRO X 15 0.803 -0.165 -5.811 1.00 0.00 C ATOM 226 CG PRO X 15 1.851 -1.092 -5.293 1.00 0.00 C ATOM 227 CD PRO X 15 2.482 -0.415 -4.108 1.00 0.00 C ATOM 0 HA PRO X 15 0.008 1.610 -4.828 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.006 -0.713 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.213 0.519 -6.554 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.413 -2.048 -5.005 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.596 -1.301 -6.061 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.760 -1.136 -3.340 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.391 0.116 -4.391 1.00 0.00 H new ATOM 235 N LEU X 16 -0.788 -0.990 -3.051 1.00 0.00 N ATOM 236 CA LEU X 16 -1.970 -1.645 -2.400 1.00 0.00 C ATOM 237 C LEU X 16 -2.729 -0.591 -1.592 1.00 0.00 C ATOM 238 O LEU X 16 -3.941 -0.539 -1.629 1.00 0.00 O ATOM 239 CB LEU X 16 -1.410 -2.746 -1.489 1.00 0.00 C ATOM 240 CG LEU X 16 -1.412 -4.093 -2.223 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.282 -4.129 -3.256 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.204 -5.225 -1.212 1.00 0.00 C ATOM 0 H LEU X 16 0.119 -1.327 -2.727 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.662 -2.075 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.395 -2.493 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -2.010 -2.817 -0.582 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.369 -4.219 -2.730 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.291 -5.089 -3.772 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.425 -3.327 -3.980 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.676 -3.997 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -1.205 -6.183 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.249 -5.089 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.010 -5.210 -0.478 1.00 0.00 H new ATOM 254 N LEU X 17 -2.017 0.257 -0.888 1.00 0.00 N ATOM 255 CA LEU X 17 -2.676 1.343 -0.091 1.00 0.00 C ATOM 256 C LEU X 17 -3.337 2.303 -1.085 1.00 0.00 C ATOM 257 O LEU X 17 -4.432 2.783 -0.866 1.00 0.00 O ATOM 258 CB LEU X 17 -1.556 2.042 0.702 1.00 0.00 C ATOM 259 CG LEU X 17 -2.031 2.433 2.111 1.00 0.00 C ATOM 260 CD1 LEU X 17 -3.252 3.356 2.032 1.00 0.00 C ATOM 261 CD2 LEU X 17 -2.392 1.176 2.912 1.00 0.00 C ATOM 0 H LEU X 17 -0.999 0.244 -0.831 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.436 0.974 0.597 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.693 1.380 0.777 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.229 2.933 0.166 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.220 2.962 2.611 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -3.573 3.622 3.039 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.989 4.261 1.485 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.063 2.843 1.516 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.727 1.463 3.909 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.190 0.636 2.402 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.515 0.533 2.995 1.00 0.00 H new ATOM 273 N LEU X 18 -2.671 2.550 -2.189 1.00 0.00 N ATOM 274 CA LEU X 18 -3.226 3.446 -3.253 1.00 0.00 C ATOM 275 C LEU X 18 -4.492 2.769 -3.800 1.00 0.00 C ATOM 276 O LEU X 18 -5.495 3.414 -4.045 1.00 0.00 O ATOM 277 CB LEU X 18 -2.126 3.537 -4.323 1.00 0.00 C ATOM 278 CG LEU X 18 -1.392 4.876 -4.206 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.510 4.882 -2.954 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.510 5.084 -5.439 1.00 0.00 C ATOM 0 H LEU X 18 -1.752 2.162 -2.400 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.493 4.444 -2.905 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.421 2.715 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.564 3.438 -5.316 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.127 5.678 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.008 5.838 -2.879 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.131 4.735 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.222 4.077 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.013 6.037 -5.356 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.218 4.276 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.131 5.088 -6.334 1.00 0.00 H new ATOM 292 N LEU X 19 -4.439 1.461 -3.963 1.00 0.00 N ATOM 293 CA LEU X 19 -5.617 0.681 -4.460 1.00 0.00 C ATOM 294 C LEU X 19 -6.702 0.731 -3.378 1.00 0.00 C ATOM 295 O LEU X 19 -7.872 0.895 -3.664 1.00 0.00 O ATOM 296 CB LEU X 19 -5.101 -0.753 -4.672 1.00 0.00 C ATOM 297 CG LEU X 19 -5.176 -1.130 -6.155 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.192 -0.277 -6.961 1.00 0.00 C ATOM 299 CD2 LEU X 19 -4.813 -2.609 -6.316 1.00 0.00 C ATOM 0 H LEU X 19 -3.612 0.896 -3.768 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.043 1.070 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.072 -0.832 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.694 -1.451 -4.082 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.187 -0.953 -6.522 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.251 -0.551 -8.014 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.445 0.777 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.179 -0.449 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -4.865 -2.884 -7.370 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -3.802 -2.778 -5.946 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -5.514 -3.220 -5.747 1.00 0.00 H new ATOM 311 N LEU X 20 -6.288 0.605 -2.139 1.00 0.00 N ATOM 312 CA LEU X 20 -7.230 0.655 -0.974 1.00 0.00 C ATOM 313 C LEU X 20 -7.915 2.030 -0.938 1.00 0.00 C ATOM 314 O LEU X 20 -9.083 2.131 -0.614 1.00 0.00 O ATOM 315 CB LEU X 20 -6.352 0.456 0.272 1.00 0.00 C ATOM 316 CG LEU X 20 -6.518 -0.967 0.816 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.320 -1.317 1.700 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.804 -1.058 1.645 1.00 0.00 C ATOM 0 H LEU X 20 -5.311 0.466 -1.880 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.011 -0.103 -1.033 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.307 0.638 0.022 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.627 1.180 1.039 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.575 -1.666 -0.018 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.437 -2.329 2.088 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.404 -1.257 1.112 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.264 -0.614 2.531 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.918 -2.071 2.030 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.750 -0.357 2.478 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.660 -0.810 1.017 1.00 0.00 H new ATOM 330 N LEU X 21 -7.191 3.079 -1.277 1.00 0.00 N ATOM 331 CA LEU X 21 -7.771 4.464 -1.283 1.00 0.00 C ATOM 332 C LEU X 21 -8.991 4.531 -2.215 1.00 0.00 C ATOM 333 O LEU X 21 -9.960 5.206 -1.926 1.00 0.00 O ATOM 334 CB LEU X 21 -6.640 5.377 -1.773 1.00 0.00 C ATOM 335 CG LEU X 21 -6.967 6.840 -1.454 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.771 7.097 0.043 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.032 7.755 -2.249 1.00 0.00 C ATOM 0 H LEU X 21 -6.210 3.030 -1.553 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.124 4.767 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.702 5.094 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.502 5.253 -2.847 1.00 0.00 H new ATOM 0 HG LEU X 21 -8.002 7.046 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.004 8.138 0.267 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.433 6.446 0.614 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.736 6.890 0.315 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.263 8.796 -2.023 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.998 7.545 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.168 7.576 -3.316 1.00 0.00 H new ATOM 349 N ALA X 22 -8.943 3.823 -3.319 1.00 0.00 N ATOM 350 CA ALA X 22 -10.096 3.816 -4.277 1.00 0.00 C ATOM 351 C ALA X 22 -11.025 2.616 -3.994 1.00 0.00 C ATOM 352 O ALA X 22 -11.812 2.226 -4.837 1.00 0.00 O ATOM 353 CB ALA X 22 -9.467 3.700 -5.669 1.00 0.00 C ATOM 0 H ALA X 22 -8.150 3.246 -3.599 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.708 4.714 -4.186 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -10.253 3.689 -6.424 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.809 4.551 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.891 2.777 -5.732 1.00 0.00 H new