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 59:sc= 1.3 USER MOD Single : B 20 SER OG : rot 52:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.611 12.212 -4.806 1.00 0.77 N ATOM 214 CA ILE B 12 -7.063 10.936 -5.355 1.00 0.75 C ATOM 215 C ILE B 12 -5.889 9.980 -5.632 1.00 0.69 C ATOM 216 O ILE B 12 -6.022 8.768 -5.468 1.00 0.67 O ATOM 217 CB ILE B 12 -7.892 11.148 -6.649 1.00 0.75 C ATOM 218 CG1 ILE B 12 -8.409 9.814 -7.196 1.00 0.79 C ATOM 219 CG2 ILE B 12 -7.075 11.879 -7.708 1.00 0.71 C ATOM 220 CD1 ILE B 12 -9.383 9.114 -6.270 1.00 0.88 C ATOM 0 HA ILE B 12 -7.700 10.476 -4.599 1.00 0.75 H new ATOM 0 HB ILE B 12 -8.752 11.767 -6.394 1.00 0.75 H new ATOM 0 HG12 ILE B 12 -8.895 9.989 -8.156 1.00 0.79 H new ATOM 0 HG13 ILE B 12 -7.561 9.155 -7.383 1.00 0.79 H new ATOM 0 HG21 ILE B 12 -7.680 12.015 -8.605 1.00 0.71 H new ATOM 0 HG22 ILE B 12 -6.771 12.853 -7.325 1.00 0.71 H new ATOM 0 HG23 ILE B 12 -6.189 11.293 -7.953 1.00 0.71 H new ATOM 0 HD11 ILE B 12 -9.706 8.177 -6.723 1.00 0.88 H new ATOM 0 HD12 ILE B 12 -8.895 8.907 -5.318 1.00 0.88 H new ATOM 0 HD13 ILE B 12 -10.249 9.754 -6.102 1.00 0.88 H new ATOM 232 N ILE B 13 -4.739 10.525 -6.045 1.00 0.66 N ATOM 233 CA ILE B 13 -3.560 9.700 -6.337 1.00 0.62 C ATOM 234 C ILE B 13 -3.072 8.933 -5.091 1.00 0.60 C ATOM 235 O ILE B 13 -3.103 7.698 -5.074 1.00 0.55 O ATOM 236 CB ILE B 13 -2.407 10.543 -6.933 1.00 0.64 C ATOM 237 CG1 ILE B 13 -2.862 11.219 -8.232 1.00 0.67 C ATOM 238 CG2 ILE B 13 -1.183 9.673 -7.182 1.00 0.62 C ATOM 239 CD1 ILE B 13 -1.814 12.122 -8.849 1.00 0.70 C ATOM 0 H ILE B 13 -4.599 11.526 -6.184 1.00 0.66 H new ATOM 0 HA ILE B 13 -3.870 8.969 -7.083 1.00 0.62 H new ATOM 0 HB ILE B 13 -2.135 11.317 -6.216 1.00 0.64 H new ATOM 0 HG12 ILE B 13 -3.137 10.450 -8.954 1.00 0.67 H new ATOM 0 HG13 ILE B 13 -3.760 11.804 -8.032 1.00 0.67 H new ATOM 0 HG21 ILE B 13 -0.382 10.283 -7.601 1.00 0.62 H new ATOM 0 HG22 ILE B 13 -0.851 9.235 -6.241 1.00 0.62 H new ATOM 0 HG23 ILE B 13 -1.438 8.878 -7.882 1.00 0.62 H new ATOM 0 HD11 ILE B 13 -2.208 12.564 -9.764 1.00 0.70 H new ATOM 0 HD12 ILE B 13 -1.556 12.913 -8.145 1.00 0.70 H new ATOM 0 HD13 ILE B 13 -0.923 11.539 -9.082 1.00 0.70 H new ATOM 251 N PRO B 14 -2.629 9.631 -4.014 1.00 0.66 N ATOM 252 CA PRO B 14 -2.175 8.961 -2.790 1.00 0.66 C ATOM 253 C PRO B 14 -3.242 8.012 -2.243 1.00 0.63 C ATOM 254 O PRO B 14 -2.938 6.900 -1.812 1.00 0.60 O ATOM 255 CB PRO B 14 -1.913 10.111 -1.805 1.00 0.76 C ATOM 256 CG PRO B 14 -2.571 11.308 -2.405 1.00 0.80 C ATOM 257 CD PRO B 14 -2.545 11.095 -3.889 1.00 0.73 C ATOM 0 HA PRO B 14 -1.293 8.345 -2.964 1.00 0.66 H new ATOM 0 HB2 PRO B 14 -2.327 9.887 -0.822 1.00 0.76 H new ATOM 0 HB3 PRO B 14 -0.844 10.277 -1.671 1.00 0.76 H new ATOM 0 HG2 PRO B 14 -3.594 11.413 -2.044 1.00 0.80 H new ATOM 0 HG3 PRO B 14 -2.042 12.221 -2.133 1.00 0.80 H new ATOM 0 HD2 PRO B 14 -3.381 11.591 -4.383 1.00 0.73 H new ATOM 0 HD3 PRO B 14 -1.632 11.487 -4.337 1.00 0.73 H new ATOM 265 N CYS B 15 -4.499 8.451 -2.295 1.00 0.66 N ATOM 266 CA CYS B 15 -5.616 7.638 -1.828 1.00 0.66 C ATOM 267 C CYS B 15 -5.753 6.346 -2.644 1.00 0.57 C ATOM 268 O CYS B 15 -5.878 5.261 -2.076 1.00 0.55 O ATOM 269 CB CYS B 15 -6.923 8.432 -1.902 1.00 0.73 C ATOM 270 SG CYS B 15 -8.377 7.514 -1.346 1.00 0.77 S ATOM 0 H CYS B 15 -4.767 9.366 -2.657 1.00 0.66 H new ATOM 0 HA CYS B 15 -5.412 7.369 -0.792 1.00 0.66 H new ATOM 0 HB2 CYS B 15 -6.823 9.333 -1.297 1.00 0.73 H new ATOM 0 HB3 CYS B 15 -7.082 8.754 -2.931 1.00 0.73 H new ATOM 0 HG CYS B 15 -9.431 8.269 -1.444 1.00 0.77 H new ATOM 276 N VAL B 16 -5.732 6.458 -3.974 1.00 0.55 N ATOM 277 CA VAL B 16 -5.866 5.278 -4.826 1.00 0.48 C ATOM 278 C VAL B 16 -4.684 4.311 -4.661 1.00 0.41 C ATOM 279 O VAL B 16 -4.885 3.094 -4.640 1.00 0.37 O ATOM 280 CB VAL B 16 -6.074 5.637 -6.322 1.00 0.50 C ATOM 281 CG1 VAL B 16 -4.797 6.132 -6.975 1.00 0.49 C ATOM 282 CG2 VAL B 16 -6.637 4.446 -7.084 1.00 0.49 C ATOM 0 H VAL B 16 -5.625 7.339 -4.476 1.00 0.55 H new ATOM 0 HA VAL B 16 -6.769 4.770 -4.487 1.00 0.48 H new ATOM 0 HB VAL B 16 -6.794 6.454 -6.361 1.00 0.50 H new ATOM 0 HG11 VAL B 16 -4.992 6.371 -8.021 1.00 0.49 H new ATOM 0 HG12 VAL B 16 -4.447 7.025 -6.458 1.00 0.49 H new ATOM 0 HG13 VAL B 16 -4.034 5.356 -6.916 1.00 0.49 H new ATOM 0 HG21 VAL B 16 -6.776 4.717 -8.131 1.00 0.49 H new ATOM 0 HG22 VAL B 16 -5.943 3.609 -7.015 1.00 0.49 H new ATOM 0 HG23 VAL B 16 -7.596 4.159 -6.653 1.00 0.49 H new ATOM 292 N LEU B 17 -3.452 4.826 -4.529 1.00 0.42 N ATOM 293 CA LEU B 17 -2.308 3.937 -4.359 1.00 0.39 C ATOM 294 C LEU B 17 -2.316 3.265 -2.979 1.00 0.38 C ATOM 295 O LEU B 17 -2.079 2.061 -2.883 1.00 0.34 O ATOM 296 CB LEU B 17 -0.982 4.659 -4.645 1.00 0.45 C ATOM 297 CG LEU B 17 -0.747 5.973 -3.903 1.00 0.52 C ATOM 298 CD1 LEU B 17 -0.005 5.732 -2.599 1.00 0.55 C ATOM 299 CD2 LEU B 17 0.019 6.942 -4.788 1.00 0.58 C ATOM 0 H LEU B 17 -3.232 5.822 -4.537 1.00 0.42 H new ATOM 0 HA LEU B 17 -2.399 3.142 -5.099 1.00 0.39 H new ATOM 0 HB2 LEU B 17 -0.165 3.980 -4.403 1.00 0.45 H new ATOM 0 HB3 LEU B 17 -0.925 4.857 -5.715 1.00 0.45 H new ATOM 0 HG LEU B 17 -1.714 6.413 -3.661 1.00 0.52 H new ATOM 0 HD11 LEU B 17 0.151 6.682 -2.088 1.00 0.55 H new ATOM 0 HD12 LEU B 17 -0.593 5.070 -1.963 1.00 0.55 H new ATOM 0 HD13 LEU B 17 0.960 5.271 -2.809 1.00 0.55 H new ATOM 0 HD21 LEU B 17 0.181 7.876 -4.250 1.00 0.58 H new ATOM 0 HD22 LEU B 17 0.981 6.506 -5.057 1.00 0.58 H new ATOM 0 HD23 LEU B 17 -0.555 7.140 -5.693 1.00 0.58 H new ATOM 311 N ILE B 18 -2.623 4.013 -1.909 1.00 0.45 N ATOM 312 CA ILE B 18 -2.677 3.403 -0.578 1.00 0.47 C ATOM 313 C ILE B 18 -3.824 2.394 -0.506 1.00 0.42 C ATOM 314 O ILE B 18 -3.687 1.335 0.105 1.00 0.40 O ATOM 315 CB ILE B 18 -2.765 4.433 0.582 1.00 0.57 C ATOM 316 CG1 ILE B 18 -4.042 5.271 0.525 1.00 0.61 C ATOM 317 CG2 ILE B 18 -1.541 5.335 0.588 1.00 0.63 C ATOM 318 CD1 ILE B 18 -5.187 4.668 1.303 1.00 0.64 C ATOM 0 H ILE B 18 -2.831 5.011 -1.937 1.00 0.45 H new ATOM 0 HA ILE B 18 -1.728 2.886 -0.436 1.00 0.47 H new ATOM 0 HB ILE B 18 -2.796 3.863 1.511 1.00 0.57 H new ATOM 0 HG12 ILE B 18 -3.832 6.267 0.914 1.00 0.61 H new ATOM 0 HG13 ILE B 18 -4.343 5.392 -0.516 1.00 0.61 H new ATOM 0 HG21 ILE B 18 -1.620 6.050 1.407 1.00 0.63 H new ATOM 0 HG22 ILE B 18 -0.644 4.730 0.720 1.00 0.63 H new ATOM 0 HG23 ILE B 18 -1.481 5.873 -0.358 1.00 0.63 H new ATOM 0 HD11 ILE B 18 -6.062 5.313 1.221 1.00 0.64 H new ATOM 0 HD12 ILE B 18 -5.423 3.683 0.899 1.00 0.64 H new ATOM 0 HD13 ILE B 18 -4.904 4.572 2.351 1.00 0.64 H new ATOM 330 N THR B 19 -4.945 2.709 -1.161 1.00 0.44 N ATOM 331 CA THR B 19 -6.094 1.803 -1.188 1.00 0.43 C ATOM 332 C THR B 19 -5.739 0.525 -1.948 1.00 0.35 C ATOM 333 O THR B 19 -6.013 -0.584 -1.482 1.00 0.34 O ATOM 334 CB THR B 19 -7.331 2.459 -1.847 1.00 0.50 C ATOM 335 OG1 THR B 19 -7.678 3.666 -1.157 1.00 0.59 O ATOM 336 CG2 THR B 19 -8.525 1.514 -1.837 1.00 0.54 C ATOM 0 H THR B 19 -5.080 3.579 -1.676 1.00 0.44 H new ATOM 0 HA THR B 19 -6.343 1.566 -0.154 1.00 0.43 H new ATOM 0 HB THR B 19 -7.074 2.688 -2.881 1.00 0.50 H new ATOM 0 HG1 THR B 19 -6.919 4.286 -1.180 1.00 0.59 H new ATOM 0 HG21 THR B 19 -9.379 2.002 -2.306 1.00 0.54 H new ATOM 0 HG22 THR B 19 -8.276 0.608 -2.389 1.00 0.54 H new ATOM 0 HG23 THR B 19 -8.775 1.255 -0.808 1.00 0.54 H new ATOM 344 N SER B 20 -5.108 0.690 -3.114 1.00 0.32 N ATOM 345 CA SER B 20 -4.694 -0.449 -3.938 1.00 0.28 C ATOM 346 C SER B 20 -3.713 -1.341 -3.181 1.00 0.24 C ATOM 347 O SER B 20 -3.917 -2.551 -3.084 1.00 0.25 O ATOM 348 CB SER B 20 -4.051 0.031 -5.243 1.00 0.31 C ATOM 349 OG SER B 20 -4.946 0.836 -5.991 1.00 0.35 O ATOM 0 H SER B 20 -4.873 1.601 -3.508 1.00 0.32 H new ATOM 0 HA SER B 20 -5.587 -1.029 -4.174 1.00 0.28 H new ATOM 0 HB2 SER B 20 -3.148 0.599 -5.019 1.00 0.31 H new ATOM 0 HB3 SER B 20 -3.747 -0.829 -5.839 1.00 0.31 H new ATOM 0 HG SER B 20 -5.297 1.551 -5.421 1.00 0.35 H new ATOM 355 N LEU B 21 -2.657 -0.736 -2.631 1.00 0.24 N ATOM 356 CA LEU B 21 -1.660 -1.487 -1.868 1.00 0.25 C ATOM 357 C LEU B 21 -2.298 -2.183 -0.665 1.00 0.23 C ATOM 358 O LEU B 21 -2.047 -3.370 -0.422 1.00 0.25 O ATOM 359 CB LEU B 21 -0.522 -0.569 -1.405 1.00 0.33 C ATOM 360 CG LEU B 21 0.660 -0.448 -2.375 1.00 0.39 C ATOM 361 CD1 LEU B 21 1.277 -1.813 -2.629 1.00 0.47 C ATOM 362 CD2 LEU B 21 0.230 0.194 -3.686 1.00 0.38 C ATOM 0 H LEU B 21 -2.472 0.265 -2.700 1.00 0.24 H new ATOM 0 HA LEU B 21 -1.246 -2.250 -2.527 1.00 0.25 H new ATOM 0 HB2 LEU B 21 -0.929 0.427 -1.229 1.00 0.33 H new ATOM 0 HB3 LEU B 21 -0.149 -0.934 -0.448 1.00 0.33 H new ATOM 0 HG LEU B 21 1.410 0.196 -1.916 1.00 0.39 H new ATOM 0 HD11 LEU B 21 2.114 -1.711 -3.319 1.00 0.47 H new ATOM 0 HD12 LEU B 21 1.632 -2.233 -1.688 1.00 0.47 H new ATOM 0 HD13 LEU B 21 0.528 -2.476 -3.063 1.00 0.47 H new ATOM 0 HD21 LEU B 21 1.088 0.267 -4.354 1.00 0.38 H new ATOM 0 HD22 LEU B 21 -0.543 -0.416 -4.153 1.00 0.38 H new ATOM 0 HD23 LEU B 21 -0.164 1.192 -3.491 1.00 0.38 H new ATOM 374 N ALA B 22 -3.140 -1.456 0.078 1.00 0.26 N ATOM 375 CA ALA B 22 -3.816 -2.038 1.234 1.00 0.30 C ATOM 376 C ALA B 22 -4.616 -3.263 0.825 1.00 0.30 C ATOM 377 O ALA B 22 -4.362 -4.340 1.321 1.00 0.33 O ATOM 378 CB ALA B 22 -4.718 -1.031 1.927 1.00 0.37 C ATOM 0 H ALA B 22 -3.365 -0.477 -0.100 1.00 0.26 H new ATOM 0 HA ALA B 22 -3.045 -2.337 1.944 1.00 0.30 H new ATOM 0 HB1 ALA B 22 -5.202 -1.504 2.782 1.00 0.37 H new ATOM 0 HB2 ALA B 22 -4.123 -0.185 2.270 1.00 0.37 H new ATOM 0 HB3 ALA B 22 -5.477 -0.681 1.228 1.00 0.37 H new ATOM 384 N ILE B 23 -5.552 -3.101 -0.109 1.00 0.31 N ATOM 385 CA ILE B 23 -6.357 -4.232 -0.593 1.00 0.36 C ATOM 386 C ILE B 23 -5.459 -5.373 -1.089 1.00 0.36 C ATOM 387 O ILE B 23 -5.739 -6.539 -0.831 1.00 0.43 O ATOM 388 CB ILE B 23 -7.315 -3.787 -1.726 1.00 0.41 C ATOM 389 CG1 ILE B 23 -8.351 -2.798 -1.183 1.00 0.47 C ATOM 390 CG2 ILE B 23 -8.002 -4.987 -2.368 1.00 0.52 C ATOM 391 CD1 ILE B 23 -9.294 -2.261 -2.241 1.00 0.55 C ATOM 0 H ILE B 23 -5.774 -2.206 -0.546 1.00 0.31 H new ATOM 0 HA ILE B 23 -6.952 -4.594 0.246 1.00 0.36 H new ATOM 0 HB ILE B 23 -6.726 -3.290 -2.497 1.00 0.41 H new ATOM 0 HG12 ILE B 23 -8.935 -3.288 -0.404 1.00 0.47 H new ATOM 0 HG13 ILE B 23 -7.832 -1.962 -0.714 1.00 0.47 H new ATOM 0 HG21 ILE B 23 -8.668 -4.644 -3.160 1.00 0.52 H new ATOM 0 HG22 ILE B 23 -7.250 -5.654 -2.790 1.00 0.52 H new ATOM 0 HG23 ILE B 23 -8.579 -5.522 -1.614 1.00 0.52 H new ATOM 0 HD11 ILE B 23 -9.999 -1.567 -1.782 1.00 0.55 H new ATOM 0 HD12 ILE B 23 -8.721 -1.741 -3.009 1.00 0.55 H new ATOM 0 HD13 ILE B 23 -9.841 -3.088 -2.694 1.00 0.55 H new ATOM 403 N LEU B 24 -4.371 -5.031 -1.776 1.00 0.32 N ATOM 404 CA LEU B 24 -3.432 -6.039 -2.272 1.00 0.37 C ATOM 405 C LEU B 24 -2.907 -6.903 -1.117 1.00 0.39 C ATOM 406 O LEU B 24 -2.890 -8.130 -1.201 1.00 0.47 O ATOM 407 CB LEU B 24 -2.266 -5.361 -2.998 1.00 0.36 C ATOM 408 CG LEU B 24 -1.252 -6.303 -3.651 1.00 0.48 C ATOM 409 CD1 LEU B 24 -1.909 -7.104 -4.765 1.00 0.59 C ATOM 410 CD2 LEU B 24 -0.068 -5.514 -4.191 1.00 0.54 C ATOM 0 H LEU B 24 -4.117 -4.069 -2.002 1.00 0.32 H new ATOM 0 HA LEU B 24 -3.958 -6.686 -2.975 1.00 0.37 H new ATOM 0 HB2 LEU B 24 -2.673 -4.706 -3.768 1.00 0.36 H new ATOM 0 HB3 LEU B 24 -1.738 -4.727 -2.286 1.00 0.36 H new ATOM 0 HG LEU B 24 -0.889 -6.999 -2.894 1.00 0.48 H new ATOM 0 HD11 LEU B 24 -1.173 -7.768 -5.218 1.00 0.59 H new ATOM 0 HD12 LEU B 24 -2.727 -7.695 -4.354 1.00 0.59 H new ATOM 0 HD13 LEU B 24 -2.298 -6.423 -5.522 1.00 0.59 H new ATOM 0 HD21 LEU B 24 0.645 -6.198 -4.652 1.00 0.54 H new ATOM 0 HD22 LEU B 24 -0.417 -4.797 -4.934 1.00 0.54 H new ATOM 0 HD23 LEU B 24 0.418 -4.981 -3.373 1.00 0.54 H new ATOM 422 N VAL B 25 -2.494 -6.249 -0.032 1.00 0.33 N ATOM 423 CA VAL B 25 -1.985 -6.959 1.150 1.00 0.37 C ATOM 424 C VAL B 25 -3.126 -7.510 2.027 1.00 0.41 C ATOM 425 O VAL B 25 -3.071 -8.634 2.521 1.00 0.50 O ATOM 426 CB VAL B 25 -1.111 -6.018 2.010 1.00 0.35 C ATOM 427 CG1 VAL B 25 -0.687 -6.688 3.309 1.00 0.44 C ATOM 428 CG2 VAL B 25 0.104 -5.554 1.223 1.00 0.36 C ATOM 0 H VAL B 25 -2.500 -5.233 0.057 1.00 0.33 H new ATOM 0 HA VAL B 25 -1.391 -7.796 0.784 1.00 0.37 H new ATOM 0 HB VAL B 25 -1.712 -5.146 2.269 1.00 0.35 H new ATOM 0 HG11 VAL B 25 -0.074 -5.999 3.890 1.00 0.44 H new ATOM 0 HG12 VAL B 25 -1.572 -6.960 3.884 1.00 0.44 H new ATOM 0 HG13 VAL B 25 -0.111 -7.586 3.084 1.00 0.44 H new ATOM 0 HG21 VAL B 25 0.708 -4.892 1.843 1.00 0.36 H new ATOM 0 HG22 VAL B 25 0.699 -6.419 0.928 1.00 0.36 H new ATOM 0 HG23 VAL B 25 -0.223 -5.018 0.332 1.00 0.36 H new ATOM 438 N PHE B 26 -4.127 -6.672 2.233 1.00 0.39 N ATOM 439 CA PHE B 26 -5.290 -6.974 3.069 1.00 0.46 C ATOM 440 C PHE B 26 -6.162 -8.117 2.537 1.00 0.53 C ATOM 441 O PHE B 26 -6.583 -8.988 3.296 1.00 0.60 O ATOM 442 CB PHE B 26 -6.136 -5.697 3.193 1.00 0.46 C ATOM 443 CG PHE B 26 -5.594 -4.700 4.189 1.00 0.46 C ATOM 444 CD1 PHE B 26 -4.225 -4.569 4.392 1.00 0.46 C ATOM 445 CD2 PHE B 26 -6.451 -3.896 4.923 1.00 0.56 C ATOM 446 CE1 PHE B 26 -3.726 -3.660 5.302 1.00 0.50 C ATOM 447 CE2 PHE B 26 -5.956 -2.984 5.837 1.00 0.62 C ATOM 448 CZ PHE B 26 -4.592 -2.867 6.027 1.00 0.57 C ATOM 0 H PHE B 26 -4.161 -5.741 1.818 1.00 0.39 H new ATOM 0 HA PHE B 26 -4.915 -7.311 4.036 1.00 0.46 H new ATOM 0 HB2 PHE B 26 -6.202 -5.220 2.215 1.00 0.46 H new ATOM 0 HB3 PHE B 26 -7.150 -5.971 3.483 1.00 0.46 H new ATOM 0 HD1 PHE B 26 -3.542 -5.188 3.829 1.00 0.46 H new ATOM 0 HD2 PHE B 26 -7.518 -3.983 4.780 1.00 0.56 H new ATOM 0 HE1 PHE B 26 -2.660 -3.569 5.447 1.00 0.50 H new ATOM 0 HE2 PHE B 26 -6.635 -2.363 6.402 1.00 0.62 H new ATOM 0 HZ PHE B 26 -4.205 -2.156 6.742 1.00 0.57 H new