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 9.293 -5.018 1.252 1.00 0.00 N ATOM 125 CA ALA X 9 8.165 -5.130 2.228 1.00 0.00 C ATOM 126 C ALA X 9 7.724 -3.729 2.698 1.00 0.00 C ATOM 127 O ALA X 9 6.713 -3.594 3.359 1.00 0.00 O ATOM 128 CB ALA X 9 8.695 -5.965 3.399 1.00 0.00 C ATOM 0 HA ALA X 9 7.290 -5.601 1.781 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.911 -6.081 4.147 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.999 -6.947 3.037 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.552 -5.462 3.846 1.00 0.00 H new ATOM 134 N LEU X 10 8.466 -2.697 2.354 1.00 0.00 N ATOM 135 CA LEU X 10 8.101 -1.303 2.761 1.00 0.00 C ATOM 136 C LEU X 10 7.639 -0.522 1.521 1.00 0.00 C ATOM 137 O LEU X 10 6.513 -0.066 1.451 1.00 0.00 O ATOM 138 CB LEU X 10 9.387 -0.685 3.334 1.00 0.00 C ATOM 139 CG LEU X 10 9.060 0.271 4.490 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.358 0.897 5.004 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.129 1.391 4.010 1.00 0.00 C ATOM 0 H LEU X 10 9.320 -2.767 1.801 1.00 0.00 H new ATOM 0 HA LEU X 10 7.293 -1.282 3.493 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.051 -1.475 3.685 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.919 -0.147 2.549 1.00 0.00 H new ATOM 0 HG LEU X 10 8.566 -0.291 5.283 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.133 1.577 5.825 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.026 0.111 5.356 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.840 1.449 4.197 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.906 2.060 4.841 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.616 1.952 3.212 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.202 0.958 3.635 1.00 0.00 H new ATOM 153 N TYR X 11 8.511 -0.375 0.548 1.00 0.00 N ATOM 154 CA TYR X 11 8.154 0.371 -0.702 1.00 0.00 C ATOM 155 C TYR X 11 7.276 -0.482 -1.629 1.00 0.00 C ATOM 156 O TYR X 11 6.507 0.047 -2.407 1.00 0.00 O ATOM 157 CB TYR X 11 9.487 0.714 -1.381 1.00 0.00 C ATOM 158 CG TYR X 11 9.724 2.206 -1.327 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.148 3.045 -2.289 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.522 2.748 -0.312 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.373 4.425 -2.234 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.745 4.128 -0.257 1.00 0.00 C ATOM 163 CZ TYR X 11 10.171 4.968 -1.219 1.00 0.00 C ATOM 164 OH TYR X 11 10.391 6.328 -1.167 1.00 0.00 O ATOM 0 H TYR X 11 9.462 -0.743 0.568 1.00 0.00 H new ATOM 0 HA TYR X 11 7.577 1.267 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.303 0.189 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.475 0.376 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.532 2.628 -3.072 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.966 2.100 0.429 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.930 5.073 -2.976 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.360 4.545 0.527 1.00 0.00 H new ATOM 0 HH TYR X 11 10.965 6.537 -0.401 1.00 0.00 H new ATOM 174 N GLY X 12 7.386 -1.787 -1.546 1.00 0.00 N ATOM 175 CA GLY X 12 6.562 -2.687 -2.413 1.00 0.00 C ATOM 176 C GLY X 12 5.098 -2.703 -1.945 1.00 0.00 C ATOM 177 O GLY X 12 4.206 -2.943 -2.737 1.00 0.00 O ATOM 0 H GLY X 12 8.018 -2.271 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY X 12 6.614 -2.350 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY X 12 6.969 -3.698 -2.386 1.00 0.00 H new ATOM 181 N VAL X 13 4.842 -2.450 -0.677 1.00 0.00 N ATOM 182 CA VAL X 13 3.427 -2.453 -0.169 1.00 0.00 C ATOM 183 C VAL X 13 2.786 -1.049 -0.219 1.00 0.00 C ATOM 184 O VAL X 13 1.682 -0.867 0.262 1.00 0.00 O ATOM 185 CB VAL X 13 3.473 -2.985 1.276 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.055 -4.402 1.303 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.330 -2.077 2.170 1.00 0.00 C ATOM 0 H VAL X 13 5.551 -2.242 0.026 1.00 0.00 H new ATOM 0 HA VAL X 13 2.806 -3.085 -0.803 1.00 0.00 H new ATOM 0 HB VAL X 13 2.452 -2.998 1.656 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.081 -4.765 2.330 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.432 -5.063 0.701 1.00 0.00 H new ATOM 0 HG13 VAL X 13 5.067 -4.388 0.897 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.346 -2.475 3.185 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.347 -2.038 1.780 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.906 -1.073 2.181 1.00 0.00 H new ATOM 197 N TRP X 14 3.452 -0.068 -0.792 1.00 0.00 N ATOM 198 CA TRP X 14 2.881 1.321 -0.876 1.00 0.00 C ATOM 199 C TRP X 14 1.541 1.331 -1.645 1.00 0.00 C ATOM 200 O TRP X 14 0.566 1.866 -1.142 1.00 0.00 O ATOM 201 CB TRP X 14 3.944 2.161 -1.604 1.00 0.00 C ATOM 202 CG TRP X 14 3.525 3.601 -1.711 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.838 4.408 -2.751 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.737 4.418 -0.787 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.298 5.660 -2.529 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.610 5.719 -1.334 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.126 4.166 0.456 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.905 6.728 -0.674 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.418 5.176 1.120 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.307 6.454 0.558 1.00 0.00 C ATOM 0 H TRP X 14 4.377 -0.172 -1.209 1.00 0.00 H new ATOM 0 HA TRP X 14 2.661 1.722 0.113 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.891 2.095 -1.069 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.112 1.754 -2.601 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.417 4.120 -3.616 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.396 6.446 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.204 3.185 0.902 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.823 7.712 -1.113 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.954 4.968 2.073 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.759 7.227 1.077 1.00 0.00 H new ATOM 221 N PRO X 15 1.519 0.747 -2.831 1.00 0.00 N ATOM 222 CA PRO X 15 0.266 0.712 -3.637 1.00 0.00 C ATOM 223 C PRO X 15 -0.777 -0.209 -2.988 1.00 0.00 C ATOM 224 O PRO X 15 -1.960 0.007 -3.156 1.00 0.00 O ATOM 225 CB PRO X 15 0.720 0.199 -5.003 1.00 0.00 C ATOM 226 CG PRO X 15 1.969 -0.571 -4.729 1.00 0.00 C ATOM 227 CD PRO X 15 2.623 0.067 -3.535 1.00 0.00 C ATOM 0 HA PRO X 15 -0.222 1.684 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.041 -0.433 -5.461 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.907 1.023 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.741 -1.618 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.634 -0.547 -5.592 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.101 -0.678 -2.899 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.397 0.773 -3.836 1.00 0.00 H new ATOM 235 N LEU X 16 -0.359 -1.216 -2.247 1.00 0.00 N ATOM 236 CA LEU X 16 -1.350 -2.127 -1.586 1.00 0.00 C ATOM 237 C LEU X 16 -2.124 -1.340 -0.526 1.00 0.00 C ATOM 238 O LEU X 16 -3.323 -1.490 -0.399 1.00 0.00 O ATOM 239 CB LEU X 16 -0.548 -3.283 -0.966 1.00 0.00 C ATOM 240 CG LEU X 16 -0.896 -4.613 -1.653 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.385 -4.930 -1.477 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.565 -4.540 -3.150 1.00 0.00 C ATOM 0 H LEU X 16 0.620 -1.443 -2.074 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.079 -2.525 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.519 -3.086 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -0.763 -3.351 0.100 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.304 -5.403 -1.191 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.616 -5.875 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -2.617 -5.007 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -2.982 -4.134 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.816 -5.488 -3.625 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.142 -3.739 -3.612 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.499 -4.341 -3.278 1.00 0.00 H new ATOM 254 N LEU X 17 -1.446 -0.491 0.208 1.00 0.00 N ATOM 255 CA LEU X 17 -2.133 0.340 1.248 1.00 0.00 C ATOM 256 C LEU X 17 -3.052 1.324 0.521 1.00 0.00 C ATOM 257 O LEU X 17 -4.162 1.578 0.945 1.00 0.00 O ATOM 258 CB LEU X 17 -1.031 1.074 2.023 1.00 0.00 C ATOM 259 CG LEU X 17 -0.781 0.370 3.360 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.056 -0.891 3.132 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.027 1.318 4.298 1.00 0.00 C ATOM 0 H LEU X 17 -0.441 -0.337 0.131 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.733 -0.251 1.940 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.113 1.096 1.436 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.323 2.110 2.196 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.736 0.092 3.807 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.231 -1.389 4.086 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.478 -1.566 2.463 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.011 -0.617 2.684 1.00 0.00 H new ATOM 0 HD21 LEU X 17 0.153 0.820 5.251 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.926 1.594 3.847 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -0.623 2.215 4.464 1.00 0.00 H new ATOM 273 N LEU X 18 -2.584 1.848 -0.588 1.00 0.00 N ATOM 274 CA LEU X 18 -3.399 2.798 -1.405 1.00 0.00 C ATOM 275 C LEU X 18 -4.616 2.021 -1.927 1.00 0.00 C ATOM 276 O LEU X 18 -5.719 2.532 -1.961 1.00 0.00 O ATOM 277 CB LEU X 18 -2.483 3.247 -2.553 1.00 0.00 C ATOM 278 CG LEU X 18 -2.020 4.687 -2.312 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.004 4.721 -1.169 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.364 5.232 -3.583 1.00 0.00 C ATOM 0 H LEU X 18 -1.657 1.653 -0.965 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.756 3.667 -0.852 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.620 2.584 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.014 3.180 -3.502 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.882 5.300 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.678 5.748 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.466 4.335 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.143 4.105 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -1.034 6.257 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.505 4.613 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.085 5.215 -4.401 1.00 0.00 H new ATOM 292 N LEU X 19 -4.402 0.775 -2.308 1.00 0.00 N ATOM 293 CA LEU X 19 -5.514 -0.092 -2.809 1.00 0.00 C ATOM 294 C LEU X 19 -6.520 -0.292 -1.675 1.00 0.00 C ATOM 295 O LEU X 19 -7.713 -0.249 -1.888 1.00 0.00 O ATOM 296 CB LEU X 19 -4.863 -1.426 -3.200 1.00 0.00 C ATOM 297 CG LEU X 19 -5.261 -1.809 -4.627 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.150 -2.652 -5.258 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.560 -2.620 -4.593 1.00 0.00 C ATOM 0 H LEU X 19 -3.488 0.322 -2.290 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.041 0.343 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.778 -1.345 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.172 -2.207 -2.506 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.411 -0.905 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.433 -2.925 -6.275 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.225 -2.076 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.000 -3.556 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.845 -2.894 -5.609 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.409 -3.524 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.352 -2.021 -4.143 1.00 0.00 H new ATOM 311 N LEU X 20 -6.027 -0.494 -0.476 1.00 0.00 N ATOM 312 CA LEU X 20 -6.925 -0.685 0.709 1.00 0.00 C ATOM 313 C LEU X 20 -7.651 0.636 0.999 1.00 0.00 C ATOM 314 O LEU X 20 -8.853 0.658 1.199 1.00 0.00 O ATOM 315 CB LEU X 20 -5.999 -1.069 1.875 1.00 0.00 C ATOM 316 CG LEU X 20 -6.603 -2.215 2.702 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.968 -1.805 3.263 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.768 -3.464 1.827 1.00 0.00 C ATOM 0 H LEU X 20 -5.030 -0.535 -0.265 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.682 -1.452 0.546 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.025 -1.369 1.488 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.834 -0.202 2.514 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.928 -2.437 3.529 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.383 -2.627 3.846 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.851 -0.930 3.902 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.643 -1.567 2.441 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.197 -4.271 2.422 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.430 -3.238 0.991 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.795 -3.772 1.446 1.00 0.00 H new ATOM 330 N LEU X 21 -6.921 1.731 1.008 1.00 0.00 N ATOM 331 CA LEU X 21 -7.542 3.072 1.269 1.00 0.00 C ATOM 332 C LEU X 21 -8.565 3.405 0.174 1.00 0.00 C ATOM 333 O LEU X 21 -9.541 4.087 0.420 1.00 0.00 O ATOM 334 CB LEU X 21 -6.387 4.089 1.267 1.00 0.00 C ATOM 335 CG LEU X 21 -6.475 5.037 2.475 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.796 5.811 2.459 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.370 4.239 3.780 1.00 0.00 C ATOM 0 H LEU X 21 -5.914 1.752 0.844 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.075 3.089 2.220 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.434 3.560 1.286 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.412 4.669 0.344 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.648 5.745 2.413 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.839 6.476 3.322 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.862 6.399 1.544 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.629 5.109 2.500 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.433 4.920 4.629 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -7.185 3.517 3.832 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.416 3.712 3.808 1.00 0.00 H new ATOM 349 N ALA X 22 -8.347 2.916 -1.025 1.00 0.00 N ATOM 350 CA ALA X 22 -9.295 3.179 -2.153 1.00 0.00 C ATOM 351 C ALA X 22 -10.250 1.983 -2.341 1.00 0.00 C ATOM 352 O ALA X 22 -10.609 1.640 -3.451 1.00 0.00 O ATOM 353 CB ALA X 22 -8.407 3.375 -3.387 1.00 0.00 C ATOM 0 H ALA X 22 -7.543 2.339 -1.271 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.923 4.051 -1.970 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.032 3.573 -4.258 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.737 4.219 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.820 2.473 -3.560 1.00 0.00 H new