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 8.625 -3.909 2.707 1.00 0.00 N ATOM 125 CA ALA X 9 8.138 -2.822 3.611 1.00 0.00 C ATOM 126 C ALA X 9 7.980 -1.508 2.821 1.00 0.00 C ATOM 127 O ALA X 9 7.463 -0.536 3.337 1.00 0.00 O ATOM 128 CB ALA X 9 9.192 -2.685 4.715 1.00 0.00 C ATOM 0 HA ALA X 9 7.161 -3.053 4.036 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.891 -1.902 5.410 1.00 0.00 H new ATOM 0 HB2 ALA X 9 9.283 -3.630 5.250 1.00 0.00 H new ATOM 0 HB3 ALA X 9 10.153 -2.426 4.271 1.00 0.00 H new ATOM 134 N LEU X 10 8.410 -1.477 1.577 1.00 0.00 N ATOM 135 CA LEU X 10 8.282 -0.247 0.739 1.00 0.00 C ATOM 136 C LEU X 10 7.350 -0.556 -0.439 1.00 0.00 C ATOM 137 O LEU X 10 6.285 0.018 -0.556 1.00 0.00 O ATOM 138 CB LEU X 10 9.699 0.071 0.236 1.00 0.00 C ATOM 139 CG LEU X 10 9.880 1.587 0.085 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.336 1.892 -0.269 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.976 2.115 -1.036 1.00 0.00 C ATOM 0 H LEU X 10 8.850 -2.267 1.105 1.00 0.00 H new ATOM 0 HA LEU X 10 7.869 0.597 1.291 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.438 -0.323 0.934 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.872 -0.420 -0.722 1.00 0.00 H new ATOM 0 HG LEU X 10 9.614 2.071 1.025 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.466 2.969 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.988 1.525 0.524 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.593 1.400 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.111 3.192 -1.136 1.00 0.00 H new ATOM 0 HD22 LEU X 10 9.239 1.628 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.935 1.901 -0.795 1.00 0.00 H new ATOM 153 N TYR X 11 7.752 -1.464 -1.301 1.00 0.00 N ATOM 154 CA TYR X 11 6.908 -1.836 -2.482 1.00 0.00 C ATOM 155 C TYR X 11 5.704 -2.692 -2.065 1.00 0.00 C ATOM 156 O TYR X 11 4.712 -2.732 -2.763 1.00 0.00 O ATOM 157 CB TYR X 11 7.832 -2.607 -3.432 1.00 0.00 C ATOM 158 CG TYR X 11 8.142 -1.751 -4.637 1.00 0.00 C ATOM 159 CD1 TYR X 11 7.244 -1.691 -5.708 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.332 -1.013 -4.679 1.00 0.00 C ATOM 161 CE1 TYR X 11 7.535 -0.892 -6.820 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.623 -0.215 -5.791 1.00 0.00 C ATOM 163 CZ TYR X 11 8.725 -0.155 -6.862 1.00 0.00 C ATOM 164 OH TYR X 11 9.010 0.631 -7.958 1.00 0.00 O ATOM 0 H TYR X 11 8.637 -1.967 -1.235 1.00 0.00 H new ATOM 0 HA TYR X 11 6.492 -0.950 -2.962 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.754 -2.879 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR X 11 7.356 -3.536 -3.745 1.00 0.00 H new ATOM 0 HD1 TYR X 11 6.327 -2.261 -5.677 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.025 -1.060 -3.852 1.00 0.00 H new ATOM 0 HE1 TYR X 11 6.841 -0.844 -7.646 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.540 0.354 -5.822 1.00 0.00 H new ATOM 0 HH TYR X 11 9.873 1.076 -7.826 1.00 0.00 H new ATOM 174 N GLY X 12 5.780 -3.360 -0.940 1.00 0.00 N ATOM 175 CA GLY X 12 4.638 -4.202 -0.468 1.00 0.00 C ATOM 176 C GLY X 12 3.715 -3.377 0.448 1.00 0.00 C ATOM 177 O GLY X 12 2.650 -3.835 0.818 1.00 0.00 O ATOM 0 H GLY X 12 6.592 -3.357 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.075 -4.576 -1.323 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.015 -5.071 0.071 1.00 0.00 H new ATOM 181 N VAL X 13 4.111 -2.175 0.818 1.00 0.00 N ATOM 182 CA VAL X 13 3.271 -1.316 1.711 1.00 0.00 C ATOM 183 C VAL X 13 2.724 -0.096 0.949 1.00 0.00 C ATOM 184 O VAL X 13 1.585 0.288 1.139 1.00 0.00 O ATOM 185 CB VAL X 13 4.222 -0.895 2.845 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.576 0.182 3.722 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.552 -2.111 3.716 1.00 0.00 C ATOM 0 H VAL X 13 4.994 -1.752 0.532 1.00 0.00 H new ATOM 0 HA VAL X 13 2.393 -1.841 2.089 1.00 0.00 H new ATOM 0 HB VAL X 13 5.132 -0.493 2.399 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.265 0.465 4.517 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.345 1.056 3.114 1.00 0.00 H new ATOM 0 HG13 VAL X 13 2.657 -0.208 4.160 1.00 0.00 H new ATOM 0 HG21 VAL X 13 5.226 -1.811 4.519 1.00 0.00 H new ATOM 0 HG22 VAL X 13 3.633 -2.512 4.144 1.00 0.00 H new ATOM 0 HG23 VAL X 13 5.032 -2.876 3.106 1.00 0.00 H new ATOM 197 N TRP X 14 3.531 0.505 0.105 1.00 0.00 N ATOM 198 CA TRP X 14 3.101 1.712 -0.686 1.00 0.00 C ATOM 199 C TRP X 14 1.774 1.492 -1.444 1.00 0.00 C ATOM 200 O TRP X 14 0.867 2.286 -1.284 1.00 0.00 O ATOM 201 CB TRP X 14 4.246 2.002 -1.672 1.00 0.00 C ATOM 202 CG TRP X 14 3.941 3.230 -2.476 1.00 0.00 C ATOM 203 CD1 TRP X 14 4.065 3.321 -3.821 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.465 4.535 -2.022 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.696 4.592 -4.221 1.00 0.00 N ATOM 206 CE2 TRP X 14 3.321 5.378 -3.152 1.00 0.00 C ATOM 207 CE3 TRP X 14 3.149 5.065 -0.758 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.878 6.697 -3.028 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.705 6.389 -0.631 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.570 7.204 -1.763 1.00 0.00 C ATOM 0 H TRP X 14 4.489 0.206 -0.074 1.00 0.00 H new ATOM 0 HA TRP X 14 2.912 2.549 -0.014 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.179 2.139 -1.126 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.388 1.150 -2.337 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.398 2.529 -4.475 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.701 4.910 -5.190 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.249 4.447 0.122 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.774 7.320 -3.904 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.466 6.783 0.346 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.228 8.223 -1.658 1.00 0.00 H new ATOM 221 N PRO X 15 1.689 0.445 -2.244 1.00 0.00 N ATOM 222 CA PRO X 15 0.440 0.175 -3.016 1.00 0.00 C ATOM 223 C PRO X 15 -0.710 -0.218 -2.080 1.00 0.00 C ATOM 224 O PRO X 15 -1.853 0.058 -2.382 1.00 0.00 O ATOM 225 CB PRO X 15 0.830 -0.957 -3.964 1.00 0.00 C ATOM 226 CG PRO X 15 1.976 -1.636 -3.295 1.00 0.00 C ATOM 227 CD PRO X 15 2.710 -0.581 -2.513 1.00 0.00 C ATOM 0 HA PRO X 15 0.074 1.048 -3.557 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.001 -1.645 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.115 -0.572 -4.943 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.624 -2.430 -2.637 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.634 -2.100 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.122 -0.985 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.545 -0.172 -3.082 1.00 0.00 H new ATOM 235 N LEU X 16 -0.420 -0.838 -0.955 1.00 0.00 N ATOM 236 CA LEU X 16 -1.505 -1.228 0.001 1.00 0.00 C ATOM 237 C LEU X 16 -2.126 0.040 0.588 1.00 0.00 C ATOM 238 O LEU X 16 -3.331 0.152 0.677 1.00 0.00 O ATOM 239 CB LEU X 16 -0.836 -2.086 1.083 1.00 0.00 C ATOM 240 CG LEU X 16 -1.003 -3.574 0.751 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.196 -3.929 -0.503 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.504 -4.417 1.926 1.00 0.00 C ATOM 0 H LEU X 16 0.524 -1.090 -0.660 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.306 -1.791 -0.478 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.223 -1.837 1.153 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.279 -1.870 2.055 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.058 -3.780 0.568 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.322 -4.988 -0.729 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.550 -3.334 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.859 -3.718 -0.328 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.622 -5.475 1.691 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.549 -4.201 2.107 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.083 -4.177 2.818 1.00 0.00 H new ATOM 254 N LEU X 17 -1.305 0.993 0.958 1.00 0.00 N ATOM 255 CA LEU X 17 -1.824 2.285 1.518 1.00 0.00 C ATOM 256 C LEU X 17 -2.605 2.987 0.406 1.00 0.00 C ATOM 257 O LEU X 17 -3.680 3.510 0.625 1.00 0.00 O ATOM 258 CB LEU X 17 -0.592 3.103 1.932 1.00 0.00 C ATOM 259 CG LEU X 17 -0.394 3.031 3.449 1.00 0.00 C ATOM 260 CD1 LEU X 17 1.071 3.319 3.786 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.284 4.074 4.131 1.00 0.00 C ATOM 0 H LEU X 17 -0.289 0.932 0.896 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.482 2.150 2.376 1.00 0.00 H new ATOM 0 HB2 LEU X 17 0.294 2.722 1.424 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.715 4.141 1.623 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.662 2.035 3.802 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.213 3.268 4.866 1.00 0.00 H new ATOM 0 HD12 LEU X 17 1.708 2.579 3.301 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.337 4.315 3.432 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.143 4.023 5.211 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.015 5.069 3.777 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.328 3.874 3.892 1.00 0.00 H new ATOM 273 N LEU X 18 -2.062 2.968 -0.789 1.00 0.00 N ATOM 274 CA LEU X 18 -2.745 3.596 -1.964 1.00 0.00 C ATOM 275 C LEU X 18 -4.089 2.876 -2.161 1.00 0.00 C ATOM 276 O LEU X 18 -5.105 3.498 -2.419 1.00 0.00 O ATOM 277 CB LEU X 18 -1.797 3.365 -3.153 1.00 0.00 C ATOM 278 CG LEU X 18 -1.068 4.664 -3.517 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.246 5.168 -2.325 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.126 4.402 -4.694 1.00 0.00 C ATOM 0 H LEU X 18 -1.162 2.538 -1.002 1.00 0.00 H new ATOM 0 HA LEU X 18 -2.948 4.660 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.071 2.591 -2.902 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.363 3.005 -4.012 1.00 0.00 H new ATOM 0 HG LEU X 18 -1.808 5.418 -3.786 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.265 6.091 -2.600 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -0.908 5.358 -1.480 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.490 4.414 -2.046 1.00 0.00 H new ATOM 0 HD21 LEU X 18 0.394 5.323 -4.956 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.602 3.641 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.703 4.055 -5.551 1.00 0.00 H new ATOM 292 N LEU X 19 -4.088 1.563 -2.015 1.00 0.00 N ATOM 293 CA LEU X 19 -5.345 0.763 -2.159 1.00 0.00 C ATOM 294 C LEU X 19 -6.289 1.113 -1.006 1.00 0.00 C ATOM 295 O LEU X 19 -7.483 1.220 -1.184 1.00 0.00 O ATOM 296 CB LEU X 19 -4.920 -0.711 -2.077 1.00 0.00 C ATOM 297 CG LEU X 19 -5.441 -1.476 -3.295 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.608 -2.745 -3.492 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.907 -1.858 -3.072 1.00 0.00 C ATOM 0 H LEU X 19 -3.257 1.012 -1.800 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.864 0.967 -3.096 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.833 -0.782 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.308 -1.159 -1.163 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.362 -0.846 -4.181 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.978 -3.292 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.564 -2.474 -3.651 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.688 -3.374 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.277 -2.403 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.988 -2.488 -2.186 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.501 -0.955 -2.930 1.00 0.00 H new ATOM 311 N LEU X 20 -5.735 1.295 0.168 1.00 0.00 N ATOM 312 CA LEU X 20 -6.544 1.651 1.378 1.00 0.00 C ATOM 313 C LEU X 20 -7.124 3.068 1.227 1.00 0.00 C ATOM 314 O LEU X 20 -8.236 3.326 1.646 1.00 0.00 O ATOM 315 CB LEU X 20 -5.557 1.582 2.559 1.00 0.00 C ATOM 316 CG LEU X 20 -5.854 0.374 3.460 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.248 0.501 4.081 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.775 -0.927 2.649 1.00 0.00 C ATOM 0 H LEU X 20 -4.734 1.210 0.343 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.390 0.979 1.524 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.537 1.515 2.181 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.620 2.500 3.144 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.108 0.349 4.255 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.443 -0.363 4.717 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.298 1.411 4.679 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -7.996 0.546 3.290 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -5.988 -1.775 3.300 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.506 -0.897 1.841 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.775 -1.034 2.229 1.00 0.00 H new ATOM 330 N LEU X 21 -6.383 3.979 0.630 1.00 0.00 N ATOM 331 CA LEU X 21 -6.883 5.383 0.442 1.00 0.00 C ATOM 332 C LEU X 21 -8.167 5.378 -0.398 1.00 0.00 C ATOM 333 O LEU X 21 -9.105 6.100 -0.115 1.00 0.00 O ATOM 334 CB LEU X 21 -5.756 6.133 -0.279 1.00 0.00 C ATOM 335 CG LEU X 21 -5.977 7.645 -0.153 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.239 8.172 1.080 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.438 8.345 -1.404 1.00 0.00 C ATOM 0 H LEU X 21 -5.447 3.807 0.263 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.128 5.860 1.391 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.792 5.860 0.150 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.730 5.846 -1.330 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.043 7.846 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.398 9.247 1.167 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.620 7.675 1.972 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.173 7.970 0.980 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -5.595 9.420 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.372 8.141 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.963 7.973 -2.284 1.00 0.00 H new ATOM 349 N ALA X 22 -8.201 4.558 -1.415 1.00 0.00 N ATOM 350 CA ALA X 22 -9.407 4.460 -2.294 1.00 0.00 C ATOM 351 C ALA X 22 -9.941 3.018 -2.257 1.00 0.00 C ATOM 352 O ALA X 22 -10.292 2.448 -3.275 1.00 0.00 O ATOM 353 CB ALA X 22 -8.913 4.846 -3.693 1.00 0.00 C ATOM 0 H ALA X 22 -7.432 3.942 -1.679 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.224 5.109 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.743 4.798 -4.398 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.514 5.860 -3.671 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.131 4.155 -4.006 1.00 0.00 H new