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 9.626 -5.189 0.714 1.00 0.00 N ATOM 125 CA ALA X 9 8.474 -5.450 1.637 1.00 0.00 C ATOM 126 C ALA X 9 7.691 -4.149 1.847 1.00 0.00 C ATOM 127 O ALA X 9 6.472 -4.138 1.855 1.00 0.00 O ATOM 128 CB ALA X 9 9.090 -5.937 2.952 1.00 0.00 C ATOM 0 HA ALA X 9 7.781 -6.190 1.238 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.297 -6.145 3.670 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.663 -6.846 2.771 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.749 -5.167 3.352 1.00 0.00 H new ATOM 134 N LEU X 10 8.403 -3.058 2.001 1.00 0.00 N ATOM 135 CA LEU X 10 7.756 -1.719 2.200 1.00 0.00 C ATOM 136 C LEU X 10 6.905 -1.371 0.972 1.00 0.00 C ATOM 137 O LEU X 10 5.781 -0.926 1.099 1.00 0.00 O ATOM 138 CB LEU X 10 8.911 -0.718 2.348 1.00 0.00 C ATOM 139 CG LEU X 10 8.706 0.139 3.599 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.055 0.687 4.067 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.769 1.307 3.274 1.00 0.00 C ATOM 0 H LEU X 10 9.423 -3.038 1.997 1.00 0.00 H new ATOM 0 HA LEU X 10 7.101 -1.705 3.071 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.859 -1.252 2.415 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.965 -0.080 1.466 1.00 0.00 H new ATOM 0 HG LEU X 10 8.265 -0.472 4.387 1.00 0.00 H new ATOM 0 HD11 LEU X 10 9.910 1.298 4.958 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.723 -0.142 4.300 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.494 1.296 3.277 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.624 1.916 4.166 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.209 1.917 2.485 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.807 0.919 2.939 1.00 0.00 H new ATOM 153 N TYR X 11 7.440 -1.584 -0.213 1.00 0.00 N ATOM 154 CA TYR X 11 6.671 -1.278 -1.466 1.00 0.00 C ATOM 155 C TYR X 11 5.578 -2.331 -1.737 1.00 0.00 C ATOM 156 O TYR X 11 4.826 -2.203 -2.683 1.00 0.00 O ATOM 157 CB TYR X 11 7.707 -1.239 -2.595 1.00 0.00 C ATOM 158 CG TYR X 11 8.296 0.151 -2.678 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.353 0.514 -1.834 1.00 0.00 C ATOM 160 CD2 TYR X 11 7.787 1.079 -3.596 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.900 1.798 -1.905 1.00 0.00 C ATOM 162 CE2 TYR X 11 8.334 2.365 -3.668 1.00 0.00 C ATOM 163 CZ TYR X 11 9.391 2.726 -2.823 1.00 0.00 C ATOM 164 OH TYR X 11 9.929 3.994 -2.895 1.00 0.00 O ATOM 0 H TYR X 11 8.377 -1.957 -0.365 1.00 0.00 H new ATOM 0 HA TYR X 11 6.143 -0.328 -1.380 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.494 -1.970 -2.409 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.240 -1.507 -3.543 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.747 -0.200 -1.126 1.00 0.00 H new ATOM 0 HD2 TYR X 11 6.972 0.802 -4.248 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.715 2.075 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR X 11 7.941 3.080 -4.376 1.00 0.00 H new ATOM 0 HH TYR X 11 9.461 4.509 -3.584 1.00 0.00 H new ATOM 174 N GLY X 12 5.478 -3.349 -0.913 1.00 0.00 N ATOM 175 CA GLY X 12 4.431 -4.398 -1.098 1.00 0.00 C ATOM 176 C GLY X 12 3.190 -4.008 -0.280 1.00 0.00 C ATOM 177 O GLY X 12 2.081 -4.371 -0.622 1.00 0.00 O ATOM 0 H GLY X 12 6.088 -3.496 -0.109 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.173 -4.492 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.807 -5.368 -0.774 1.00 0.00 H new ATOM 181 N VAL X 13 3.377 -3.268 0.795 1.00 0.00 N ATOM 182 CA VAL X 13 2.221 -2.839 1.648 1.00 0.00 C ATOM 183 C VAL X 13 1.889 -1.351 1.440 1.00 0.00 C ATOM 184 O VAL X 13 0.811 -0.915 1.791 1.00 0.00 O ATOM 185 CB VAL X 13 2.624 -3.120 3.109 1.00 0.00 C ATOM 186 CG1 VAL X 13 2.968 -4.601 3.285 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.843 -2.278 3.522 1.00 0.00 C ATOM 0 H VAL X 13 4.288 -2.943 1.117 1.00 0.00 H new ATOM 0 HA VAL X 13 1.319 -3.389 1.379 1.00 0.00 H new ATOM 0 HB VAL X 13 1.777 -2.854 3.741 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.251 -4.788 4.321 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.100 -5.209 3.031 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.798 -4.862 2.629 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.103 -2.498 4.557 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.687 -2.519 2.876 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.603 -1.219 3.425 1.00 0.00 H new ATOM 197 N TRP X 14 2.792 -0.575 0.880 1.00 0.00 N ATOM 198 CA TRP X 14 2.523 0.885 0.655 1.00 0.00 C ATOM 199 C TRP X 14 1.405 1.102 -0.386 1.00 0.00 C ATOM 200 O TRP X 14 0.453 1.801 -0.090 1.00 0.00 O ATOM 201 CB TRP X 14 3.855 1.498 0.193 1.00 0.00 C ATOM 202 CG TRP X 14 3.746 2.991 0.077 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.368 3.729 -0.870 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.995 3.938 0.902 1.00 0.00 C ATOM 205 NE1 TRP X 14 4.052 5.061 -0.684 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.208 5.243 0.393 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.159 3.800 2.027 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.615 6.364 0.979 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.562 4.923 2.616 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.789 6.202 2.094 1.00 0.00 C ATOM 0 H TRP X 14 3.709 -0.893 0.567 1.00 0.00 H new ATOM 0 HA TRP X 14 2.168 1.364 1.568 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.643 1.241 0.901 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.140 1.074 -0.770 1.00 0.00 H new ATOM 0 HD1 TRP X 14 5.009 3.340 -1.647 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.400 5.819 -1.272 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.976 2.819 2.440 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.794 7.349 0.573 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.923 4.801 3.478 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.326 7.063 2.553 1.00 0.00 H new ATOM 221 N PRO X 15 1.533 0.511 -1.561 1.00 0.00 N ATOM 222 CA PRO X 15 0.487 0.678 -2.609 1.00 0.00 C ATOM 223 C PRO X 15 -0.780 -0.099 -2.223 1.00 0.00 C ATOM 224 O PRO X 15 -1.875 0.322 -2.540 1.00 0.00 O ATOM 225 CB PRO X 15 1.139 0.127 -3.875 1.00 0.00 C ATOM 226 CG PRO X 15 2.177 -0.829 -3.391 1.00 0.00 C ATOM 227 CD PRO X 15 2.627 -0.355 -2.034 1.00 0.00 C ATOM 0 HA PRO X 15 0.166 1.711 -2.742 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.408 -0.373 -4.510 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.584 0.925 -4.469 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.771 -1.839 -3.330 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.018 -0.866 -4.083 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.791 -1.192 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.567 0.193 -2.097 1.00 0.00 H new ATOM 235 N LEU X 16 -0.640 -1.213 -1.532 1.00 0.00 N ATOM 236 CA LEU X 16 -1.839 -2.009 -1.110 1.00 0.00 C ATOM 237 C LEU X 16 -2.637 -1.194 -0.093 1.00 0.00 C ATOM 238 O LEU X 16 -3.846 -1.099 -0.184 1.00 0.00 O ATOM 239 CB LEU X 16 -1.300 -3.305 -0.484 1.00 0.00 C ATOM 240 CG LEU X 16 -1.210 -4.431 -1.527 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.606 -4.778 -2.054 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.318 -4.005 -2.699 1.00 0.00 C ATOM 0 H LEU X 16 0.257 -1.603 -1.243 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.501 -2.242 -1.944 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.314 -3.123 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.950 -3.615 0.334 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.776 -5.308 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.528 -5.577 -2.792 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.235 -5.108 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.049 -3.897 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.265 -4.813 -3.428 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.738 -3.117 -3.172 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.684 -3.782 -2.331 1.00 0.00 H new ATOM 254 N LEU X 17 -1.957 -0.591 0.854 1.00 0.00 N ATOM 255 CA LEU X 17 -2.654 0.251 1.878 1.00 0.00 C ATOM 256 C LEU X 17 -3.279 1.449 1.159 1.00 0.00 C ATOM 257 O LEU X 17 -4.376 1.862 1.472 1.00 0.00 O ATOM 258 CB LEU X 17 -1.579 0.697 2.877 1.00 0.00 C ATOM 259 CG LEU X 17 -2.237 1.245 4.148 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.464 0.106 5.146 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.320 2.296 4.780 1.00 0.00 C ATOM 0 H LEU X 17 -0.944 -0.647 0.962 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.446 -0.283 2.403 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.932 -0.144 3.127 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.947 1.462 2.426 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.195 1.697 3.892 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.932 0.500 6.048 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.115 -0.646 4.699 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.507 -0.349 5.403 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.785 2.688 5.685 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.363 1.839 5.033 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.158 3.110 4.073 1.00 0.00 H new ATOM 273 N LEU X 18 -2.585 1.979 0.179 1.00 0.00 N ATOM 274 CA LEU X 18 -3.116 3.134 -0.613 1.00 0.00 C ATOM 275 C LEU X 18 -4.358 2.641 -1.368 1.00 0.00 C ATOM 276 O LEU X 18 -5.357 3.332 -1.451 1.00 0.00 O ATOM 277 CB LEU X 18 -1.994 3.529 -1.585 1.00 0.00 C ATOM 278 CG LEU X 18 -1.487 4.936 -1.258 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.706 4.919 0.060 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.563 5.415 -2.381 1.00 0.00 C ATOM 0 H LEU X 18 -1.661 1.656 -0.109 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.399 3.991 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.174 2.814 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.362 3.496 -2.610 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.339 5.609 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.349 5.924 0.284 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.357 4.577 0.864 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.145 4.244 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.200 6.417 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.284 4.734 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.114 5.435 -3.321 1.00 0.00 H new ATOM 292 N LEU X 19 -4.291 1.432 -1.896 1.00 0.00 N ATOM 293 CA LEU X 19 -5.451 0.842 -2.633 1.00 0.00 C ATOM 294 C LEU X 19 -6.595 0.633 -1.639 1.00 0.00 C ATOM 295 O LEU X 19 -7.740 0.892 -1.947 1.00 0.00 O ATOM 296 CB LEU X 19 -4.955 -0.497 -3.203 1.00 0.00 C ATOM 297 CG LEU X 19 -5.150 -0.520 -4.723 1.00 0.00 C ATOM 298 CD1 LEU X 19 -3.784 -0.503 -5.413 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.907 -1.787 -5.131 1.00 0.00 C ATOM 0 H LEU X 19 -3.470 0.829 -1.843 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.816 1.481 -3.437 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.902 -0.638 -2.960 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.501 -1.322 -2.745 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.725 0.356 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -3.922 -0.519 -6.494 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.245 0.401 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.211 -1.378 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.043 -1.798 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.337 -2.665 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.882 -1.802 -4.643 1.00 0.00 H new ATOM 311 N LEU X 20 -6.274 0.183 -0.449 1.00 0.00 N ATOM 312 CA LEU X 20 -7.312 -0.040 0.608 1.00 0.00 C ATOM 313 C LEU X 20 -7.875 1.319 1.046 1.00 0.00 C ATOM 314 O LEU X 20 -9.069 1.472 1.218 1.00 0.00 O ATOM 315 CB LEU X 20 -6.584 -0.736 1.773 1.00 0.00 C ATOM 316 CG LEU X 20 -7.246 -2.081 2.111 1.00 0.00 C ATOM 317 CD1 LEU X 20 -8.704 -1.870 2.535 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.197 -3.009 0.891 1.00 0.00 C ATOM 0 H LEU X 20 -5.322 -0.043 -0.161 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.146 -0.648 0.257 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.539 -0.897 1.509 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.595 -0.090 2.651 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.700 -2.537 2.937 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.157 -2.833 2.771 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -8.738 -1.228 3.415 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.255 -1.399 1.721 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.668 -3.960 1.138 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.729 -2.546 0.060 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.159 -3.181 0.606 1.00 0.00 H new ATOM 330 N LEU X 21 -7.014 2.304 1.212 1.00 0.00 N ATOM 331 CA LEU X 21 -7.467 3.672 1.623 1.00 0.00 C ATOM 332 C LEU X 21 -8.411 4.238 0.555 1.00 0.00 C ATOM 333 O LEU X 21 -9.388 4.894 0.865 1.00 0.00 O ATOM 334 CB LEU X 21 -6.181 4.512 1.736 1.00 0.00 C ATOM 335 CG LEU X 21 -6.371 5.736 2.650 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.282 6.769 1.980 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.978 5.311 3.994 1.00 0.00 C ATOM 0 H LEU X 21 -6.007 2.213 1.078 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.015 3.670 2.565 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.375 3.890 2.125 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.876 4.844 0.744 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.393 6.185 2.825 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.406 7.628 2.640 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.834 7.094 1.041 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.256 6.321 1.781 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.106 6.188 4.629 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -7.947 4.842 3.823 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.313 4.601 4.486 1.00 0.00 H new ATOM 349 N ALA X 22 -8.121 3.969 -0.693 1.00 0.00 N ATOM 350 CA ALA X 22 -8.983 4.459 -1.810 1.00 0.00 C ATOM 351 C ALA X 22 -9.981 3.363 -2.225 1.00 0.00 C ATOM 352 O ALA X 22 -10.262 3.183 -3.396 1.00 0.00 O ATOM 353 CB ALA X 22 -8.011 4.787 -2.949 1.00 0.00 C ATOM 0 H ALA X 22 -7.312 3.423 -0.989 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.576 5.330 -1.531 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.570 5.155 -3.810 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.308 5.552 -2.619 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.463 3.888 -3.230 1.00 0.00 H new