USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 Set 1.1: B 15 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: B 19 THR OG1 : rot 101:sc= 1.2 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.462 12.251 -4.596 1.00 1.67 N ATOM 214 CA ILE B 12 -6.970 11.062 -5.243 1.00 1.68 C ATOM 215 C ILE B 12 -5.867 10.029 -5.524 1.00 1.62 C ATOM 216 O ILE B 12 -6.016 8.858 -5.185 1.00 1.55 O ATOM 217 CB ILE B 12 -7.654 11.465 -6.559 1.00 1.84 C ATOM 218 CG1 ILE B 12 -8.781 12.472 -6.299 1.00 1.95 C ATOM 219 CG2 ILE B 12 -8.181 10.249 -7.272 1.00 1.88 C ATOM 220 CD1 ILE B 12 -9.867 11.957 -5.377 1.00 1.98 C ATOM 0 HA ILE B 12 -7.683 10.590 -4.567 1.00 1.68 H new ATOM 0 HB ILE B 12 -6.913 11.944 -7.198 1.00 1.84 H new ATOM 0 HG12 ILE B 12 -8.353 13.378 -5.869 1.00 1.95 H new ATOM 0 HG13 ILE B 12 -9.230 12.753 -7.252 1.00 1.95 H new ATOM 0 HG21 ILE B 12 -8.662 10.552 -8.202 1.00 1.88 H new ATOM 0 HG22 ILE B 12 -7.356 9.572 -7.494 1.00 1.88 H new ATOM 0 HG23 ILE B 12 -8.907 9.741 -6.637 1.00 1.88 H new ATOM 0 HD11 ILE B 12 -10.626 12.727 -5.243 1.00 1.98 H new ATOM 0 HD12 ILE B 12 -10.324 11.069 -5.814 1.00 1.98 H new ATOM 0 HD13 ILE B 12 -9.433 11.704 -4.410 1.00 1.98 H new ATOM 232 N ILE B 13 -4.768 10.469 -6.143 1.00 1.66 N ATOM 233 CA ILE B 13 -3.649 9.574 -6.468 1.00 1.64 C ATOM 234 C ILE B 13 -3.144 8.813 -5.228 1.00 1.51 C ATOM 235 O ILE B 13 -3.216 7.583 -5.194 1.00 1.46 O ATOM 236 CB ILE B 13 -2.479 10.338 -7.136 1.00 1.74 C ATOM 237 CG1 ILE B 13 -2.927 10.929 -8.478 1.00 1.87 C ATOM 238 CG2 ILE B 13 -1.278 9.422 -7.330 1.00 1.75 C ATOM 239 CD1 ILE B 13 -1.870 11.778 -9.155 1.00 2.00 C ATOM 0 H ILE B 13 -4.627 11.438 -6.430 1.00 1.66 H new ATOM 0 HA ILE B 13 -4.034 8.845 -7.181 1.00 1.64 H new ATOM 0 HB ILE B 13 -2.181 11.155 -6.478 1.00 1.74 H new ATOM 0 HG12 ILE B 13 -3.210 10.116 -9.146 1.00 1.87 H new ATOM 0 HG13 ILE B 13 -3.819 11.535 -8.318 1.00 1.87 H new ATOM 0 HG21 ILE B 13 -0.468 9.979 -7.801 1.00 1.75 H new ATOM 0 HG22 ILE B 13 -0.946 9.047 -6.362 1.00 1.75 H new ATOM 0 HG23 ILE B 13 -1.559 8.583 -7.967 1.00 1.75 H new ATOM 0 HD11 ILE B 13 -2.260 12.161 -10.098 1.00 2.00 H new ATOM 0 HD12 ILE B 13 -1.604 12.613 -8.507 1.00 2.00 H new ATOM 0 HD13 ILE B 13 -0.985 11.172 -9.348 1.00 2.00 H new ATOM 251 N PRO B 14 -2.645 9.512 -4.176 1.00 1.48 N ATOM 252 CA PRO B 14 -2.171 8.850 -2.954 1.00 1.40 C ATOM 253 C PRO B 14 -3.246 7.944 -2.351 1.00 1.30 C ATOM 254 O PRO B 14 -2.955 6.828 -1.925 1.00 1.24 O ATOM 255 CB PRO B 14 -1.839 10.007 -1.999 1.00 1.42 C ATOM 256 CG PRO B 14 -2.475 11.214 -2.597 1.00 1.50 C ATOM 257 CD PRO B 14 -2.516 10.974 -4.079 1.00 1.56 C ATOM 0 HA PRO B 14 -1.315 8.203 -3.148 1.00 1.40 H new ATOM 0 HB2 PRO B 14 -2.227 9.814 -0.999 1.00 1.42 H new ATOM 0 HB3 PRO B 14 -0.761 10.139 -1.902 1.00 1.42 H new ATOM 0 HG2 PRO B 14 -3.479 11.363 -2.199 1.00 1.50 H new ATOM 0 HG3 PRO B 14 -1.903 12.112 -2.364 1.00 1.50 H new ATOM 0 HD2 PRO B 14 -3.357 11.485 -4.547 1.00 1.56 H new ATOM 0 HD3 PRO B 14 -1.612 11.333 -4.571 1.00 1.56 H new ATOM 265 N CYS B 15 -4.495 8.423 -2.351 1.00 1.31 N ATOM 266 CA CYS B 15 -5.620 7.645 -1.830 1.00 1.26 C ATOM 267 C CYS B 15 -5.782 6.337 -2.606 1.00 1.21 C ATOM 268 O CYS B 15 -5.885 5.266 -2.010 1.00 1.12 O ATOM 269 CB CYS B 15 -6.919 8.454 -1.905 1.00 1.33 C ATOM 270 SG CYS B 15 -8.393 7.539 -1.398 1.00 1.34 S ATOM 0 H CYS B 15 -4.750 9.345 -2.706 1.00 1.31 H new ATOM 0 HA CYS B 15 -5.408 7.411 -0.787 1.00 1.26 H new ATOM 0 HB2 CYS B 15 -6.820 9.338 -1.276 1.00 1.33 H new ATOM 0 HB3 CYS B 15 -7.057 8.805 -2.928 1.00 1.33 H new ATOM 0 HG CYS B 15 -9.436 8.309 -1.495 1.00 1.34 H new ATOM 276 N VAL B 16 -5.776 6.423 -3.935 1.00 1.29 N ATOM 277 CA VAL B 16 -5.897 5.258 -4.780 1.00 1.28 C ATOM 278 C VAL B 16 -4.722 4.300 -4.556 1.00 1.21 C ATOM 279 O VAL B 16 -4.916 3.095 -4.390 1.00 1.14 O ATOM 280 CB VAL B 16 -5.967 5.693 -6.255 1.00 1.41 C ATOM 281 CG1 VAL B 16 -5.727 4.523 -7.170 1.00 1.47 C ATOM 282 CG2 VAL B 16 -7.311 6.338 -6.558 1.00 1.50 C ATOM 0 H VAL B 16 -5.687 7.302 -4.445 1.00 1.29 H new ATOM 0 HA VAL B 16 -6.814 4.729 -4.521 1.00 1.28 H new ATOM 0 HB VAL B 16 -5.182 6.429 -6.429 1.00 1.41 H new ATOM 0 HG11 VAL B 16 -5.781 4.855 -8.207 1.00 1.47 H new ATOM 0 HG12 VAL B 16 -4.740 4.105 -6.974 1.00 1.47 H new ATOM 0 HG13 VAL B 16 -6.486 3.761 -6.993 1.00 1.47 H new ATOM 0 HG21 VAL B 16 -7.342 6.639 -7.605 1.00 1.50 H new ATOM 0 HG22 VAL B 16 -8.110 5.623 -6.362 1.00 1.50 H new ATOM 0 HG23 VAL B 16 -7.445 7.215 -5.924 1.00 1.50 H new ATOM 292 N LEU B 17 -3.505 4.847 -4.533 1.00 1.26 N ATOM 293 CA LEU B 17 -2.306 4.041 -4.314 1.00 1.24 C ATOM 294 C LEU B 17 -2.341 3.324 -2.959 1.00 1.12 C ATOM 295 O LEU B 17 -2.150 2.110 -2.900 1.00 1.06 O ATOM 296 CB LEU B 17 -1.045 4.904 -4.422 1.00 1.36 C ATOM 297 CG LEU B 17 -0.433 4.996 -5.825 1.00 1.50 C ATOM 298 CD1 LEU B 17 -0.057 3.612 -6.330 1.00 1.52 C ATOM 299 CD2 LEU B 17 -1.389 5.673 -6.796 1.00 1.55 C ATOM 0 H LEU B 17 -3.326 5.843 -4.663 1.00 1.26 H new ATOM 0 HA LEU B 17 -2.282 3.280 -5.094 1.00 1.24 H new ATOM 0 HB2 LEU B 17 -1.284 5.911 -4.081 1.00 1.36 H new ATOM 0 HB3 LEU B 17 -0.293 4.506 -3.741 1.00 1.36 H new ATOM 0 HG LEU B 17 0.470 5.604 -5.761 1.00 1.50 H new ATOM 0 HD11 LEU B 17 0.376 3.694 -7.327 1.00 1.52 H new ATOM 0 HD12 LEU B 17 0.671 3.163 -5.654 1.00 1.52 H new ATOM 0 HD13 LEU B 17 -0.948 2.985 -6.372 1.00 1.52 H new ATOM 0 HD21 LEU B 17 -0.929 5.725 -7.783 1.00 1.55 H new ATOM 0 HD22 LEU B 17 -2.314 5.099 -6.856 1.00 1.55 H new ATOM 0 HD23 LEU B 17 -1.610 6.681 -6.446 1.00 1.55 H new ATOM 311 N ILE B 18 -2.597 4.060 -1.873 1.00 1.09 N ATOM 312 CA ILE B 18 -2.655 3.436 -0.549 1.00 1.01 C ATOM 313 C ILE B 18 -3.801 2.423 -0.470 1.00 0.90 C ATOM 314 O ILE B 18 -3.656 1.365 0.141 1.00 0.83 O ATOM 315 CB ILE B 18 -2.727 4.466 0.611 1.00 1.04 C ATOM 316 CG1 ILE B 18 -4.004 5.306 0.568 1.00 1.06 C ATOM 317 CG2 ILE B 18 -1.502 5.368 0.589 1.00 1.16 C ATOM 318 CD1 ILE B 18 -5.144 4.698 1.350 1.00 1.02 C ATOM 0 H ILE B 18 -2.764 5.066 -1.882 1.00 1.09 H new ATOM 0 HA ILE B 18 -1.714 2.903 -0.418 1.00 1.01 H new ATOM 0 HB ILE B 18 -2.746 3.901 1.543 1.00 1.04 H new ATOM 0 HG12 ILE B 18 -3.791 6.300 0.962 1.00 1.06 H new ATOM 0 HG13 ILE B 18 -4.312 5.434 -0.470 1.00 1.06 H new ATOM 0 HG21 ILE B 18 -1.564 6.086 1.407 1.00 1.16 H new ATOM 0 HG22 ILE B 18 -0.603 4.763 0.704 1.00 1.16 H new ATOM 0 HG23 ILE B 18 -1.461 5.902 -0.360 1.00 1.16 H new ATOM 0 HD11 ILE B 18 -6.019 5.344 1.278 1.00 1.02 H new ATOM 0 HD12 ILE B 18 -5.383 3.716 0.941 1.00 1.02 H new ATOM 0 HD13 ILE B 18 -4.854 4.595 2.396 1.00 1.02 H new ATOM 330 N THR B 19 -4.928 2.730 -1.120 1.00 0.91 N ATOM 331 CA THR B 19 -6.070 1.815 -1.137 1.00 0.85 C ATOM 332 C THR B 19 -5.708 0.540 -1.897 1.00 0.79 C ATOM 333 O THR B 19 -5.949 -0.569 -1.421 1.00 0.72 O ATOM 334 CB THR B 19 -7.318 2.455 -1.788 1.00 0.94 C ATOM 335 OG1 THR B 19 -7.667 3.664 -1.103 1.00 1.03 O ATOM 336 CG2 THR B 19 -8.504 1.502 -1.758 1.00 0.92 C ATOM 0 H THR B 19 -5.072 3.598 -1.637 1.00 0.91 H new ATOM 0 HA THR B 19 -6.310 1.581 -0.100 1.00 0.85 H new ATOM 0 HB THR B 19 -7.074 2.677 -2.827 1.00 0.94 H new ATOM 0 HG1 THR B 19 -7.351 4.435 -1.618 1.00 1.03 H new ATOM 0 HG21 THR B 19 -9.367 1.980 -2.223 1.00 0.92 H new ATOM 0 HG22 THR B 19 -8.254 0.593 -2.305 1.00 0.92 H new ATOM 0 HG23 THR B 19 -8.742 1.250 -0.725 1.00 0.92 H new ATOM 344 N SER B 20 -5.102 0.712 -3.074 1.00 0.87 N ATOM 345 CA SER B 20 -4.676 -0.419 -3.901 1.00 0.86 C ATOM 346 C SER B 20 -3.695 -1.306 -3.141 1.00 0.82 C ATOM 347 O SER B 20 -3.898 -2.515 -3.039 1.00 0.75 O ATOM 348 CB SER B 20 -4.031 0.072 -5.201 1.00 1.01 C ATOM 349 OG SER B 20 -3.555 -1.013 -5.982 1.00 1.06 O ATOM 0 H SER B 20 -4.895 1.626 -3.476 1.00 0.87 H new ATOM 0 HA SER B 20 -5.562 -1.005 -4.147 1.00 0.86 H new ATOM 0 HB2 SER B 20 -4.758 0.646 -5.776 1.00 1.01 H new ATOM 0 HB3 SER B 20 -3.206 0.745 -4.968 1.00 1.01 H new ATOM 0 HG SER B 20 -3.150 -0.670 -6.806 1.00 1.06 H new ATOM 355 N LEU B 21 -2.644 -0.698 -2.586 1.00 0.88 N ATOM 356 CA LEU B 21 -1.651 -1.444 -1.815 1.00 0.90 C ATOM 357 C LEU B 21 -2.306 -2.153 -0.628 1.00 0.78 C ATOM 358 O LEU B 21 -2.039 -3.335 -0.379 1.00 0.77 O ATOM 359 CB LEU B 21 -0.530 -0.519 -1.329 1.00 1.01 C ATOM 360 CG LEU B 21 0.660 -0.369 -2.285 1.00 1.18 C ATOM 361 CD1 LEU B 21 1.298 -1.722 -2.555 1.00 1.22 C ATOM 362 CD2 LEU B 21 0.236 0.288 -3.591 1.00 1.24 C ATOM 0 H LEU B 21 -2.460 0.303 -2.656 1.00 0.88 H new ATOM 0 HA LEU B 21 -1.215 -2.198 -2.471 1.00 0.90 H new ATOM 0 HB2 LEU B 21 -0.952 0.469 -1.143 1.00 1.01 H new ATOM 0 HB3 LEU B 21 -0.162 -0.893 -0.374 1.00 1.01 H new ATOM 0 HG LEU B 21 1.397 0.277 -1.807 1.00 1.18 H new ATOM 0 HD11 LEU B 21 2.141 -1.598 -3.235 1.00 1.22 H new ATOM 0 HD12 LEU B 21 1.649 -2.152 -1.617 1.00 1.22 H new ATOM 0 HD13 LEU B 21 0.562 -2.388 -3.007 1.00 1.22 H new ATOM 0 HD21 LEU B 21 1.100 0.381 -4.249 1.00 1.24 H new ATOM 0 HD22 LEU B 21 -0.525 -0.324 -4.076 1.00 1.24 H new ATOM 0 HD23 LEU B 21 -0.171 1.278 -3.385 1.00 1.24 H new ATOM 374 N ALA B 22 -3.183 -1.441 0.088 1.00 0.73 N ATOM 375 CA ALA B 22 -3.878 -2.035 1.225 1.00 0.67 C ATOM 376 C ALA B 22 -4.655 -3.267 0.792 1.00 0.60 C ATOM 377 O ALA B 22 -4.429 -4.337 1.313 1.00 0.61 O ATOM 378 CB ALA B 22 -4.810 -1.040 1.898 1.00 0.70 C ATOM 0 H ALA B 22 -3.423 -0.467 -0.099 1.00 0.73 H new ATOM 0 HA ALA B 22 -3.120 -2.328 1.952 1.00 0.67 H new ATOM 0 HB1 ALA B 22 -5.309 -1.521 2.740 1.00 0.70 H new ATOM 0 HB2 ALA B 22 -4.234 -0.187 2.256 1.00 0.70 H new ATOM 0 HB3 ALA B 22 -5.556 -0.698 1.181 1.00 0.70 H new ATOM 384 N ILE B 23 -5.545 -3.117 -0.185 1.00 0.56 N ATOM 385 CA ILE B 23 -6.331 -4.252 -0.692 1.00 0.51 C ATOM 386 C ILE B 23 -5.417 -5.395 -1.157 1.00 0.50 C ATOM 387 O ILE B 23 -5.701 -6.561 -0.895 1.00 0.50 O ATOM 388 CB ILE B 23 -7.262 -3.824 -1.853 1.00 0.53 C ATOM 389 CG1 ILE B 23 -8.184 -2.681 -1.414 1.00 0.62 C ATOM 390 CG2 ILE B 23 -8.084 -5.005 -2.353 1.00 0.52 C ATOM 391 CD1 ILE B 23 -9.053 -3.011 -0.218 1.00 0.68 C ATOM 0 H ILE B 23 -5.744 -2.228 -0.643 1.00 0.56 H new ATOM 0 HA ILE B 23 -6.948 -4.606 0.134 1.00 0.51 H new ATOM 0 HB ILE B 23 -6.637 -3.470 -2.673 1.00 0.53 H new ATOM 0 HG12 ILE B 23 -7.575 -1.808 -1.177 1.00 0.62 H new ATOM 0 HG13 ILE B 23 -8.826 -2.405 -2.251 1.00 0.62 H new ATOM 0 HG21 ILE B 23 -8.730 -4.679 -3.168 1.00 0.52 H new ATOM 0 HG22 ILE B 23 -7.416 -5.788 -2.710 1.00 0.52 H new ATOM 0 HG23 ILE B 23 -8.695 -5.394 -1.539 1.00 0.52 H new ATOM 0 HD11 ILE B 23 -9.675 -2.150 0.028 1.00 0.68 H new ATOM 0 HD12 ILE B 23 -9.690 -3.863 -0.455 1.00 0.68 H new ATOM 0 HD13 ILE B 23 -8.420 -3.257 0.635 1.00 0.68 H new ATOM 403 N LEU B 24 -4.305 -5.063 -1.816 1.00 0.56 N ATOM 404 CA LEU B 24 -3.359 -6.089 -2.266 1.00 0.63 C ATOM 405 C LEU B 24 -2.833 -6.898 -1.074 1.00 0.67 C ATOM 406 O LEU B 24 -2.757 -8.122 -1.130 1.00 0.70 O ATOM 407 CB LEU B 24 -2.188 -5.458 -3.027 1.00 0.78 C ATOM 408 CG LEU B 24 -2.548 -4.837 -4.379 1.00 0.82 C ATOM 409 CD1 LEU B 24 -1.325 -4.191 -5.011 1.00 1.01 C ATOM 410 CD2 LEU B 24 -3.136 -5.886 -5.310 1.00 0.84 C ATOM 0 H LEU B 24 -4.039 -4.106 -2.048 1.00 0.56 H new ATOM 0 HA LEU B 24 -3.890 -6.760 -2.941 1.00 0.63 H new ATOM 0 HB2 LEU B 24 -1.740 -4.688 -2.399 1.00 0.78 H new ATOM 0 HB3 LEU B 24 -1.426 -6.221 -3.187 1.00 0.78 H new ATOM 0 HG LEU B 24 -3.299 -4.065 -4.213 1.00 0.82 H new ATOM 0 HD11 LEU B 24 -1.599 -3.755 -5.971 1.00 1.01 H new ATOM 0 HD12 LEU B 24 -0.945 -3.410 -4.353 1.00 1.01 H new ATOM 0 HD13 LEU B 24 -0.553 -4.945 -5.162 1.00 1.01 H new ATOM 0 HD21 LEU B 24 -3.386 -5.425 -6.266 1.00 0.84 H new ATOM 0 HD22 LEU B 24 -2.407 -6.681 -5.469 1.00 0.84 H new ATOM 0 HD23 LEU B 24 -4.037 -6.305 -4.863 1.00 0.84 H new ATOM 422 N VAL B 25 -2.490 -6.203 0.009 1.00 0.71 N ATOM 423 CA VAL B 25 -1.994 -6.859 1.227 1.00 0.80 C ATOM 424 C VAL B 25 -3.144 -7.461 2.057 1.00 0.77 C ATOM 425 O VAL B 25 -3.065 -8.589 2.543 1.00 0.86 O ATOM 426 CB VAL B 25 -1.217 -5.849 2.103 1.00 0.88 C ATOM 427 CG1 VAL B 25 -0.820 -6.461 3.438 1.00 0.98 C ATOM 428 CG2 VAL B 25 0.008 -5.337 1.363 1.00 0.98 C ATOM 0 H VAL B 25 -2.545 -5.186 0.072 1.00 0.71 H new ATOM 0 HA VAL B 25 -1.332 -7.666 0.912 1.00 0.80 H new ATOM 0 HB VAL B 25 -1.878 -5.007 2.309 1.00 0.88 H new ATOM 0 HG11 VAL B 25 -0.276 -5.724 4.029 1.00 0.98 H new ATOM 0 HG12 VAL B 25 -1.716 -6.769 3.978 1.00 0.98 H new ATOM 0 HG13 VAL B 25 -0.184 -7.329 3.265 1.00 0.98 H new ATOM 0 HG21 VAL B 25 0.544 -4.627 1.993 1.00 0.98 H new ATOM 0 HG22 VAL B 25 0.663 -6.174 1.121 1.00 0.98 H new ATOM 0 HG23 VAL B 25 -0.303 -4.842 0.443 1.00 0.98 H new ATOM 438 N PHE B 26 -4.193 -6.667 2.218 1.00 0.70 N ATOM 439 CA PHE B 26 -5.387 -7.023 2.990 1.00 0.73 C ATOM 440 C PHE B 26 -6.157 -8.204 2.390 1.00 0.74 C ATOM 441 O PHE B 26 -6.399 -9.206 3.058 1.00 0.86 O ATOM 442 CB PHE B 26 -6.300 -5.790 3.057 1.00 0.70 C ATOM 443 CG PHE B 26 -5.861 -4.751 4.062 1.00 0.76 C ATOM 444 CD1 PHE B 26 -4.519 -4.583 4.373 1.00 0.80 C ATOM 445 CD2 PHE B 26 -6.792 -3.937 4.688 1.00 0.86 C ATOM 446 CE1 PHE B 26 -4.114 -3.632 5.287 1.00 0.87 C ATOM 447 CE2 PHE B 26 -6.391 -2.983 5.605 1.00 0.93 C ATOM 448 CZ PHE B 26 -5.052 -2.831 5.906 1.00 0.91 C ATOM 0 H PHE B 26 -4.244 -5.734 1.808 1.00 0.70 H new ATOM 0 HA PHE B 26 -5.066 -7.335 3.984 1.00 0.73 H new ATOM 0 HB2 PHE B 26 -6.344 -5.330 2.070 1.00 0.70 H new ATOM 0 HB3 PHE B 26 -7.312 -6.113 3.303 1.00 0.70 H new ATOM 0 HD1 PHE B 26 -3.780 -5.207 3.892 1.00 0.80 H new ATOM 0 HD2 PHE B 26 -7.841 -4.049 4.457 1.00 0.86 H new ATOM 0 HE1 PHE B 26 -3.065 -3.515 5.517 1.00 0.87 H new ATOM 0 HE2 PHE B 26 -7.126 -2.356 6.087 1.00 0.93 H new ATOM 0 HZ PHE B 26 -4.740 -2.087 6.624 1.00 0.91 H new