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 9.058 -5.299 1.444 1.00 0.00 N ATOM 125 CA ALA X 9 7.806 -4.926 2.180 1.00 0.00 C ATOM 126 C ALA X 9 7.493 -3.449 1.923 1.00 0.00 C ATOM 127 O ALA X 9 6.365 -3.081 1.667 1.00 0.00 O ATOM 128 CB ALA X 9 8.097 -5.173 3.664 1.00 0.00 C ATOM 0 HA ALA X 9 6.944 -5.508 1.855 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.217 -4.918 4.255 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.344 -6.224 3.816 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.937 -4.553 3.978 1.00 0.00 H new ATOM 134 N LEU X 10 8.507 -2.620 1.977 1.00 0.00 N ATOM 135 CA LEU X 10 8.342 -1.148 1.728 1.00 0.00 C ATOM 136 C LEU X 10 7.739 -0.911 0.335 1.00 0.00 C ATOM 137 O LEU X 10 6.968 0.008 0.129 1.00 0.00 O ATOM 138 CB LEU X 10 9.764 -0.573 1.771 1.00 0.00 C ATOM 139 CG LEU X 10 9.804 0.679 2.650 1.00 0.00 C ATOM 140 CD1 LEU X 10 11.232 0.896 3.155 1.00 0.00 C ATOM 141 CD2 LEU X 10 9.366 1.895 1.827 1.00 0.00 C ATOM 0 H LEU X 10 9.463 -2.906 2.187 1.00 0.00 H new ATOM 0 HA LEU X 10 7.681 -0.685 2.460 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.455 -1.321 2.160 1.00 0.00 H new ATOM 0 HB3 LEU X 10 10.095 -0.328 0.762 1.00 0.00 H new ATOM 0 HG LEU X 10 9.130 0.552 3.497 1.00 0.00 H new ATOM 0 HD11 LEU X 10 11.265 1.787 3.782 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.547 0.031 3.738 1.00 0.00 H new ATOM 0 HD13 LEU X 10 11.903 1.025 2.306 1.00 0.00 H new ATOM 0 HD21 LEU X 10 9.394 2.787 2.453 1.00 0.00 H new ATOM 0 HD22 LEU X 10 10.041 2.024 0.981 1.00 0.00 H new ATOM 0 HD23 LEU X 10 8.351 1.740 1.461 1.00 0.00 H new ATOM 153 N TYR X 11 8.097 -1.742 -0.614 1.00 0.00 N ATOM 154 CA TYR X 11 7.572 -1.603 -2.007 1.00 0.00 C ATOM 155 C TYR X 11 6.193 -2.262 -2.124 1.00 0.00 C ATOM 156 O TYR X 11 5.339 -1.795 -2.855 1.00 0.00 O ATOM 157 CB TYR X 11 8.609 -2.299 -2.900 1.00 0.00 C ATOM 158 CG TYR X 11 9.797 -1.384 -3.116 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.610 -1.015 -2.034 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.085 -0.902 -4.398 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.704 -0.170 -2.234 1.00 0.00 C ATOM 162 CE2 TYR X 11 11.182 -0.056 -4.598 1.00 0.00 C ATOM 163 CZ TYR X 11 11.991 0.309 -3.514 1.00 0.00 C ATOM 164 OH TYR X 11 13.072 1.143 -3.709 1.00 0.00 O ATOM 0 H TYR X 11 8.740 -2.522 -0.479 1.00 0.00 H new ATOM 0 HA TYR X 11 7.437 -0.562 -2.299 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.935 -3.230 -2.437 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.160 -2.560 -3.858 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.389 -1.385 -1.044 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.461 -1.183 -5.233 1.00 0.00 H new ATOM 0 HE1 TYR X 11 12.328 0.113 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.405 0.315 -5.587 1.00 0.00 H new ATOM 0 HH TYR X 11 13.132 1.384 -4.657 1.00 0.00 H new ATOM 174 N GLY X 12 5.979 -3.335 -1.406 1.00 0.00 N ATOM 175 CA GLY X 12 4.663 -4.046 -1.447 1.00 0.00 C ATOM 176 C GLY X 12 3.657 -3.441 -0.449 1.00 0.00 C ATOM 177 O GLY X 12 2.539 -3.910 -0.367 1.00 0.00 O ATOM 0 H GLY X 12 6.670 -3.755 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.252 -3.993 -2.455 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.812 -5.101 -1.219 1.00 0.00 H new ATOM 181 N VAL X 13 4.024 -2.422 0.305 1.00 0.00 N ATOM 182 CA VAL X 13 3.064 -1.813 1.287 1.00 0.00 C ATOM 183 C VAL X 13 2.457 -0.512 0.738 1.00 0.00 C ATOM 184 O VAL X 13 1.348 -0.155 1.092 1.00 0.00 O ATOM 185 CB VAL X 13 3.872 -1.580 2.580 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.824 -0.386 2.438 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.916 -1.313 3.745 1.00 0.00 C ATOM 0 H VAL X 13 4.947 -1.988 0.281 1.00 0.00 H new ATOM 0 HA VAL X 13 2.214 -2.468 1.478 1.00 0.00 H new ATOM 0 HB VAL X 13 4.462 -2.477 2.770 1.00 0.00 H new ATOM 0 HG11 VAL X 13 5.378 -0.250 3.367 1.00 0.00 H new ATOM 0 HG12 VAL X 13 5.523 -0.573 1.623 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.249 0.515 2.223 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.490 -1.149 4.657 1.00 0.00 H new ATOM 0 HG22 VAL X 13 2.317 -0.428 3.529 1.00 0.00 H new ATOM 0 HG23 VAL X 13 2.258 -2.172 3.880 1.00 0.00 H new ATOM 197 N TRP X 14 3.168 0.188 -0.118 1.00 0.00 N ATOM 198 CA TRP X 14 2.643 1.469 -0.705 1.00 0.00 C ATOM 199 C TRP X 14 1.310 1.251 -1.447 1.00 0.00 C ATOM 200 O TRP X 14 0.367 1.981 -1.201 1.00 0.00 O ATOM 201 CB TRP X 14 3.719 1.971 -1.678 1.00 0.00 C ATOM 202 CG TRP X 14 3.328 3.300 -2.256 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.588 3.687 -3.526 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.620 4.417 -1.629 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.089 4.960 -3.720 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.484 5.454 -2.584 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.088 4.632 -0.343 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.844 6.657 -2.274 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.445 5.838 -0.030 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.323 6.849 -0.992 1.00 0.00 C ATOM 0 H TRP X 14 4.100 -0.076 -0.439 1.00 0.00 H new ATOM 0 HA TRP X 14 2.442 2.194 0.084 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.673 2.060 -1.159 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.859 1.246 -2.480 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.103 3.096 -4.269 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.160 5.473 -4.599 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.176 3.861 0.409 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.753 7.433 -3.020 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.041 5.989 0.960 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.827 7.775 -0.743 1.00 0.00 H new ATOM 221 N PRO X 15 1.258 0.266 -2.327 1.00 0.00 N ATOM 222 CA PRO X 15 0.005 -0.006 -3.086 1.00 0.00 C ATOM 223 C PRO X 15 -1.114 -0.482 -2.147 1.00 0.00 C ATOM 224 O PRO X 15 -2.274 -0.288 -2.445 1.00 0.00 O ATOM 225 CB PRO X 15 0.421 -1.060 -4.114 1.00 0.00 C ATOM 226 CG PRO X 15 1.612 -1.727 -3.516 1.00 0.00 C ATOM 227 CD PRO X 15 2.324 -0.683 -2.701 1.00 0.00 C ATOM 0 HA PRO X 15 -0.411 0.877 -3.571 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.382 -1.774 -4.296 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.664 -0.603 -5.073 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.312 -2.568 -2.891 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.265 -2.124 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.798 -1.118 -1.821 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.110 -0.194 -3.277 1.00 0.00 H new ATOM 235 N LEU X 16 -0.782 -1.077 -1.018 1.00 0.00 N ATOM 236 CA LEU X 16 -1.838 -1.536 -0.059 1.00 0.00 C ATOM 237 C LEU X 16 -2.471 -0.298 0.572 1.00 0.00 C ATOM 238 O LEU X 16 -3.679 -0.175 0.623 1.00 0.00 O ATOM 239 CB LEU X 16 -1.128 -2.396 0.999 1.00 0.00 C ATOM 240 CG LEU X 16 -1.944 -3.658 1.318 1.00 0.00 C ATOM 241 CD1 LEU X 16 -3.347 -3.278 1.807 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.057 -4.536 0.068 1.00 0.00 C ATOM 0 H LEU X 16 0.177 -1.263 -0.723 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.623 -2.118 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.139 -2.679 0.639 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -0.982 -1.813 1.908 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.433 -4.212 2.105 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -3.913 -4.183 2.029 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -3.266 -2.671 2.708 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -3.861 -2.710 1.032 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.637 -5.429 0.302 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -2.554 -3.978 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.060 -4.827 -0.263 1.00 0.00 H new ATOM 254 N LEU X 17 -1.654 0.622 1.022 1.00 0.00 N ATOM 255 CA LEU X 17 -2.180 1.887 1.629 1.00 0.00 C ATOM 256 C LEU X 17 -2.919 2.649 0.525 1.00 0.00 C ATOM 257 O LEU X 17 -3.966 3.222 0.754 1.00 0.00 O ATOM 258 CB LEU X 17 -0.961 2.669 2.137 1.00 0.00 C ATOM 259 CG LEU X 17 -1.312 3.391 3.443 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.055 3.534 4.304 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.871 4.784 3.130 1.00 0.00 C ATOM 0 H LEU X 17 -0.637 0.551 0.995 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.870 1.718 2.456 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.124 1.990 2.300 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -0.643 3.392 1.386 1.00 0.00 H new ATOM 0 HG LEU X 17 -2.061 2.811 3.982 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.306 4.047 5.232 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.344 2.546 4.533 1.00 0.00 H new ATOM 0 HD13 LEU X 17 0.694 4.111 3.761 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.119 5.294 4.061 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -1.123 5.363 2.587 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.768 4.687 2.519 1.00 0.00 H new ATOM 273 N LEU X 18 -2.378 2.622 -0.673 1.00 0.00 N ATOM 274 CA LEU X 18 -3.030 3.304 -1.836 1.00 0.00 C ATOM 275 C LEU X 18 -4.403 2.645 -2.034 1.00 0.00 C ATOM 276 O LEU X 18 -5.404 3.317 -2.205 1.00 0.00 O ATOM 277 CB LEU X 18 -2.120 3.033 -3.044 1.00 0.00 C ATOM 278 CG LEU X 18 -0.964 4.042 -3.097 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.003 3.650 -4.218 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.500 5.449 -3.373 1.00 0.00 C ATOM 0 H LEU X 18 -1.501 2.150 -0.895 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.165 4.376 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.721 2.020 -2.984 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.702 3.093 -3.964 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.448 4.035 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU X 18 0.824 4.366 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.399 2.653 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.525 3.652 -5.171 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.670 6.154 -3.408 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -2.024 5.458 -4.329 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.189 5.738 -2.579 1.00 0.00 H new ATOM 292 N LEU X 19 -4.438 1.326 -1.986 1.00 0.00 N ATOM 293 CA LEU X 19 -5.724 0.572 -2.143 1.00 0.00 C ATOM 294 C LEU X 19 -6.657 0.942 -0.985 1.00 0.00 C ATOM 295 O LEU X 19 -7.839 1.146 -1.171 1.00 0.00 O ATOM 296 CB LEU X 19 -5.352 -0.918 -2.080 1.00 0.00 C ATOM 297 CG LEU X 19 -5.964 -1.666 -3.269 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.868 -2.017 -4.278 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.632 -2.954 -2.777 1.00 0.00 C ATOM 0 H LEU X 19 -3.617 0.738 -1.843 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.233 0.805 -3.078 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.268 -1.030 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.710 -1.351 -1.146 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.708 -1.029 -3.748 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.307 -2.549 -5.122 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.394 -1.102 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.122 -2.650 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.067 -3.485 -3.624 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.888 -3.588 -2.294 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.417 -2.707 -2.062 1.00 0.00 H new ATOM 311 N LEU X 20 -6.107 1.036 0.201 1.00 0.00 N ATOM 312 CA LEU X 20 -6.906 1.402 1.417 1.00 0.00 C ATOM 313 C LEU X 20 -7.398 2.856 1.311 1.00 0.00 C ATOM 314 O LEU X 20 -8.501 3.163 1.725 1.00 0.00 O ATOM 315 CB LEU X 20 -5.938 1.236 2.603 1.00 0.00 C ATOM 316 CG LEU X 20 -6.305 0.007 3.449 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.718 0.155 4.020 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.230 -1.264 2.594 1.00 0.00 C ATOM 0 H LEU X 20 -5.117 0.871 0.383 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.792 0.777 1.532 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -4.918 1.135 2.232 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.964 2.131 3.225 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.594 -0.069 4.272 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.963 -0.724 4.617 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.765 1.045 4.648 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.433 0.249 3.202 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.492 -2.129 3.204 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.927 -1.183 1.760 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.217 -1.385 2.210 1.00 0.00 H new ATOM 330 N LEU X 21 -6.593 3.741 0.758 1.00 0.00 N ATOM 331 CA LEU X 21 -6.998 5.178 0.608 1.00 0.00 C ATOM 332 C LEU X 21 -8.228 5.290 -0.303 1.00 0.00 C ATOM 333 O LEU X 21 -9.119 6.079 -0.056 1.00 0.00 O ATOM 334 CB LEU X 21 -5.785 5.885 -0.013 1.00 0.00 C ATOM 335 CG LEU X 21 -5.988 7.406 0.013 1.00 0.00 C ATOM 336 CD1 LEU X 21 -4.676 8.095 0.395 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.425 7.889 -1.374 1.00 0.00 C ATOM 0 H LEU X 21 -5.663 3.523 0.401 1.00 0.00 H new ATOM 0 HA LEU X 21 -7.273 5.628 1.562 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -4.881 5.622 0.536 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.644 5.547 -1.040 1.00 0.00 H new ATOM 0 HG LEU X 21 -6.756 7.652 0.746 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -4.824 9.175 0.412 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -4.361 7.756 1.382 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -3.908 7.846 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.569 8.969 -1.354 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.657 7.638 -2.105 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.361 7.403 -1.650 1.00 0.00 H new ATOM 349 N ALA X 22 -8.270 4.498 -1.343 1.00 0.00 N ATOM 350 CA ALA X 22 -9.429 4.521 -2.289 1.00 0.00 C ATOM 351 C ALA X 22 -10.159 3.166 -2.238 1.00 0.00 C ATOM 352 O ALA X 22 -10.535 2.613 -3.257 1.00 0.00 O ATOM 353 CB ALA X 22 -8.811 4.777 -3.669 1.00 0.00 C ATOM 0 H ALA X 22 -7.540 3.826 -1.581 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.167 5.285 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.600 4.808 -4.421 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.281 5.730 -3.659 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.112 3.976 -3.909 1.00 0.00 H new