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 Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 76:sc= 1.19 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.321 12.370 -4.768 1.00 0.69 N ATOM 214 CA ILE B 12 -6.878 11.155 -5.329 1.00 0.72 C ATOM 215 C ILE B 12 -5.808 10.084 -5.584 1.00 0.68 C ATOM 216 O ILE B 12 -6.002 8.915 -5.244 1.00 0.71 O ATOM 217 CB ILE B 12 -7.609 11.493 -6.639 1.00 0.75 C ATOM 218 CG1 ILE B 12 -8.809 12.408 -6.364 1.00 0.86 C ATOM 219 CG2 ILE B 12 -8.045 10.237 -7.345 1.00 0.83 C ATOM 220 CD1 ILE B 12 -9.834 11.810 -5.420 1.00 0.98 C ATOM 0 HA ILE B 12 -7.576 10.740 -4.602 1.00 0.72 H new ATOM 0 HB ILE B 12 -6.916 12.024 -7.292 1.00 0.75 H new ATOM 0 HG12 ILE B 12 -8.449 13.348 -5.945 1.00 0.86 H new ATOM 0 HG13 ILE B 12 -9.296 12.646 -7.310 1.00 0.86 H new ATOM 0 HG21 ILE B 12 -8.560 10.499 -8.269 1.00 0.83 H new ATOM 0 HG22 ILE B 12 -7.171 9.628 -7.577 1.00 0.83 H new ATOM 0 HG23 ILE B 12 -8.720 9.673 -6.701 1.00 0.83 H new ATOM 0 HD11 ILE B 12 -10.651 12.517 -5.275 1.00 0.98 H new ATOM 0 HD12 ILE B 12 -10.224 10.885 -5.845 1.00 0.98 H new ATOM 0 HD13 ILE B 12 -9.364 11.598 -4.460 1.00 0.98 H new ATOM 232 N ILE B 13 -4.683 10.488 -6.179 1.00 0.64 N ATOM 233 CA ILE B 13 -3.586 9.558 -6.482 1.00 0.68 C ATOM 234 C ILE B 13 -3.127 8.783 -5.231 1.00 0.70 C ATOM 235 O ILE B 13 -3.208 7.554 -5.210 1.00 0.73 O ATOM 236 CB ILE B 13 -2.373 10.277 -7.137 1.00 0.69 C ATOM 237 CG1 ILE B 13 -2.712 10.757 -8.556 1.00 0.70 C ATOM 238 CG2 ILE B 13 -1.155 9.362 -7.176 1.00 0.78 C ATOM 239 CD1 ILE B 13 -3.606 11.978 -8.605 1.00 0.69 C ATOM 0 H ILE B 13 -4.505 11.452 -6.461 1.00 0.64 H new ATOM 0 HA ILE B 13 -3.986 8.843 -7.201 1.00 0.68 H new ATOM 0 HB ILE B 13 -2.139 11.148 -6.524 1.00 0.69 H new ATOM 0 HG12 ILE B 13 -1.784 10.979 -9.083 1.00 0.70 H new ATOM 0 HG13 ILE B 13 -3.198 9.944 -9.095 1.00 0.70 H new ATOM 0 HG21 ILE B 13 -0.320 9.888 -7.639 1.00 0.78 H new ATOM 0 HG22 ILE B 13 -0.884 9.073 -6.160 1.00 0.78 H new ATOM 0 HG23 ILE B 13 -1.389 8.470 -7.757 1.00 0.78 H new ATOM 0 HD11 ILE B 13 -3.795 12.249 -9.644 1.00 0.69 H new ATOM 0 HD12 ILE B 13 -4.551 11.757 -8.110 1.00 0.69 H new ATOM 0 HD13 ILE B 13 -3.116 12.808 -8.097 1.00 0.69 H new ATOM 251 N PRO B 14 -2.653 9.470 -4.161 1.00 0.73 N ATOM 252 CA PRO B 14 -2.215 8.792 -2.933 1.00 0.81 C ATOM 253 C PRO B 14 -3.315 7.910 -2.340 1.00 0.80 C ATOM 254 O PRO B 14 -3.051 6.790 -1.908 1.00 0.86 O ATOM 255 CB PRO B 14 -1.860 9.936 -1.973 1.00 0.87 C ATOM 256 CG PRO B 14 -2.465 11.161 -2.567 1.00 0.80 C ATOM 257 CD PRO B 14 -2.509 10.930 -4.050 1.00 0.73 C ATOM 0 HA PRO B 14 -1.377 8.121 -3.122 1.00 0.81 H new ATOM 0 HB2 PRO B 14 -2.256 9.748 -0.975 1.00 0.87 H new ATOM 0 HB3 PRO B 14 -0.780 10.042 -1.872 1.00 0.87 H new ATOM 0 HG2 PRO B 14 -3.466 11.333 -2.170 1.00 0.80 H new ATOM 0 HG3 PRO B 14 -1.871 12.043 -2.328 1.00 0.80 H new ATOM 0 HD2 PRO B 14 -3.345 11.453 -4.514 1.00 0.73 H new ATOM 0 HD3 PRO B 14 -1.601 11.283 -4.539 1.00 0.73 H new ATOM 265 N CYS B 15 -4.555 8.409 -2.346 1.00 0.77 N ATOM 266 CA CYS B 15 -5.692 7.647 -1.825 1.00 0.80 C ATOM 267 C CYS B 15 -5.849 6.321 -2.574 1.00 0.78 C ATOM 268 O CYS B 15 -5.979 5.261 -1.958 1.00 0.82 O ATOM 269 CB CYS B 15 -6.982 8.461 -1.936 1.00 0.83 C ATOM 270 SG CYS B 15 -8.458 7.588 -1.360 1.00 0.93 S ATOM 0 H CYS B 15 -4.795 9.333 -2.704 1.00 0.77 H new ATOM 0 HA CYS B 15 -5.498 7.433 -0.774 1.00 0.80 H new ATOM 0 HB2 CYS B 15 -6.869 9.380 -1.361 1.00 0.83 H new ATOM 0 HB3 CYS B 15 -7.127 8.751 -2.977 1.00 0.83 H new ATOM 0 HG CYS B 15 -9.497 8.358 -1.492 1.00 0.93 H new ATOM 276 N VAL B 16 -5.813 6.385 -3.906 1.00 0.76 N ATOM 277 CA VAL B 16 -5.925 5.212 -4.738 1.00 0.80 C ATOM 278 C VAL B 16 -4.741 4.267 -4.515 1.00 0.83 C ATOM 279 O VAL B 16 -4.928 3.064 -4.331 1.00 0.86 O ATOM 280 CB VAL B 16 -6.008 5.634 -6.214 1.00 0.85 C ATOM 281 CG1 VAL B 16 -5.807 4.449 -7.120 1.00 0.98 C ATOM 282 CG2 VAL B 16 -7.342 6.306 -6.502 1.00 0.90 C ATOM 0 H VAL B 16 -5.705 7.256 -4.426 1.00 0.76 H new ATOM 0 HA VAL B 16 -6.834 4.675 -4.467 1.00 0.80 H new ATOM 0 HB VAL B 16 -5.211 6.351 -6.409 1.00 0.85 H new ATOM 0 HG11 VAL B 16 -5.870 4.771 -8.159 1.00 0.98 H new ATOM 0 HG12 VAL B 16 -4.826 4.011 -6.934 1.00 0.98 H new ATOM 0 HG13 VAL B 16 -6.579 3.705 -6.923 1.00 0.98 H new ATOM 0 HG21 VAL B 16 -7.383 6.598 -7.551 1.00 0.90 H new ATOM 0 HG22 VAL B 16 -8.154 5.611 -6.287 1.00 0.90 H new ATOM 0 HG23 VAL B 16 -7.446 7.191 -5.875 1.00 0.90 H new ATOM 292 N LEU B 17 -3.526 4.819 -4.515 1.00 0.87 N ATOM 293 CA LEU B 17 -2.319 4.020 -4.296 1.00 0.97 C ATOM 294 C LEU B 17 -2.364 3.297 -2.946 1.00 0.96 C ATOM 295 O LEU B 17 -2.161 2.084 -2.883 1.00 1.00 O ATOM 296 CB LEU B 17 -1.071 4.903 -4.379 1.00 1.06 C ATOM 297 CG LEU B 17 -0.435 5.018 -5.771 1.00 1.17 C ATOM 298 CD1 LEU B 17 -1.453 5.479 -6.804 1.00 1.11 C ATOM 299 CD2 LEU B 17 0.746 5.971 -5.728 1.00 1.28 C ATOM 0 H LEU B 17 -3.352 5.813 -4.664 1.00 0.87 H new ATOM 0 HA LEU B 17 -2.274 3.266 -5.081 1.00 0.97 H new ATOM 0 HB2 LEU B 17 -1.331 5.904 -4.034 1.00 1.06 H new ATOM 0 HB3 LEU B 17 -0.324 4.512 -3.688 1.00 1.06 H new ATOM 0 HG LEU B 17 -0.082 4.030 -6.067 1.00 1.17 H new ATOM 0 HD11 LEU B 17 -0.974 5.551 -7.780 1.00 1.11 H new ATOM 0 HD12 LEU B 17 -2.271 4.761 -6.854 1.00 1.11 H new ATOM 0 HD13 LEU B 17 -1.844 6.456 -6.519 1.00 1.11 H new ATOM 0 HD21 LEU B 17 1.190 6.045 -6.721 1.00 1.28 H new ATOM 0 HD22 LEU B 17 0.407 6.956 -5.407 1.00 1.28 H new ATOM 0 HD23 LEU B 17 1.490 5.597 -5.025 1.00 1.28 H new ATOM 311 N ILE B 18 -2.652 4.034 -1.873 1.00 0.94 N ATOM 312 CA ILE B 18 -2.738 3.441 -0.539 1.00 0.99 C ATOM 313 C ILE B 18 -3.846 2.383 -0.483 1.00 0.90 C ATOM 314 O ILE B 18 -3.637 1.287 0.040 1.00 0.95 O ATOM 315 CB ILE B 18 -2.989 4.517 0.538 1.00 1.05 C ATOM 316 CG1 ILE B 18 -1.830 5.521 0.559 1.00 1.14 C ATOM 317 CG2 ILE B 18 -3.174 3.881 1.912 1.00 1.17 C ATOM 318 CD1 ILE B 18 -0.493 4.913 0.933 1.00 1.31 C ATOM 0 H ILE B 18 -2.829 5.038 -1.901 1.00 0.94 H new ATOM 0 HA ILE B 18 -1.780 2.963 -0.333 1.00 0.99 H new ATOM 0 HB ILE B 18 -3.908 5.047 0.288 1.00 1.05 H new ATOM 0 HG12 ILE B 18 -1.745 5.982 -0.425 1.00 1.14 H new ATOM 0 HG13 ILE B 18 -2.066 6.317 1.265 1.00 1.14 H new ATOM 0 HG21 ILE B 18 -3.349 4.661 2.653 1.00 1.17 H new ATOM 0 HG22 ILE B 18 -4.028 3.205 1.888 1.00 1.17 H new ATOM 0 HG23 ILE B 18 -2.277 3.323 2.178 1.00 1.17 H new ATOM 0 HD11 ILE B 18 0.274 5.688 0.925 1.00 1.31 H new ATOM 0 HD12 ILE B 18 -0.558 4.477 1.930 1.00 1.31 H new ATOM 0 HD13 ILE B 18 -0.232 4.137 0.213 1.00 1.31 H new ATOM 330 N THR B 19 -5.013 2.706 -1.047 1.00 0.82 N ATOM 331 CA THR B 19 -6.139 1.765 -1.073 1.00 0.80 C ATOM 332 C THR B 19 -5.764 0.494 -1.839 1.00 0.79 C ATOM 333 O THR B 19 -5.998 -0.620 -1.364 1.00 0.80 O ATOM 334 CB THR B 19 -7.397 2.391 -1.719 1.00 0.81 C ATOM 335 OG1 THR B 19 -7.734 3.616 -1.056 1.00 0.86 O ATOM 336 CG2 THR B 19 -8.581 1.437 -1.644 1.00 0.88 C ATOM 0 H THR B 19 -5.204 3.605 -1.489 1.00 0.82 H new ATOM 0 HA THR B 19 -6.368 1.517 -0.037 1.00 0.80 H new ATOM 0 HB THR B 19 -7.172 2.590 -2.767 1.00 0.81 H new ATOM 0 HG1 THR B 19 -7.112 4.320 -1.335 1.00 0.86 H new ATOM 0 HG21 THR B 19 -9.452 1.902 -2.105 1.00 0.88 H new ATOM 0 HG22 THR B 19 -8.339 0.515 -2.172 1.00 0.88 H new ATOM 0 HG23 THR B 19 -8.800 1.211 -0.601 1.00 0.88 H new ATOM 344 N SER B 20 -5.165 0.670 -3.017 1.00 0.84 N ATOM 345 CA SER B 20 -4.741 -0.461 -3.846 1.00 0.93 C ATOM 346 C SER B 20 -3.724 -1.328 -3.107 1.00 0.96 C ATOM 347 O SER B 20 -3.895 -2.543 -3.007 1.00 0.97 O ATOM 348 CB SER B 20 -4.140 0.032 -5.166 1.00 1.07 C ATOM 349 OG SER B 20 -3.693 -1.052 -5.963 1.00 1.22 O ATOM 0 H SER B 20 -4.962 1.585 -3.420 1.00 0.84 H new ATOM 0 HA SER B 20 -5.623 -1.064 -4.062 1.00 0.93 H new ATOM 0 HB2 SER B 20 -4.885 0.607 -5.715 1.00 1.07 H new ATOM 0 HB3 SER B 20 -3.306 0.704 -4.961 1.00 1.07 H new ATOM 0 HG SER B 20 -3.316 -0.709 -6.800 1.00 1.22 H new ATOM 355 N LEU B 21 -2.676 -0.694 -2.570 1.00 1.03 N ATOM 356 CA LEU B 21 -1.645 -1.414 -1.820 1.00 1.15 C ATOM 357 C LEU B 21 -2.255 -2.142 -0.622 1.00 1.06 C ATOM 358 O LEU B 21 -1.972 -3.328 -0.391 1.00 1.11 O ATOM 359 CB LEU B 21 -0.546 -0.452 -1.352 1.00 1.30 C ATOM 360 CG LEU B 21 0.630 -0.273 -2.320 1.00 1.49 C ATOM 361 CD1 LEU B 21 0.149 0.151 -3.700 1.00 1.45 C ATOM 362 CD2 LEU B 21 1.611 0.747 -1.766 1.00 1.65 C ATOM 0 H LEU B 21 -2.521 0.312 -2.641 1.00 1.03 H new ATOM 0 HA LEU B 21 -1.200 -2.155 -2.484 1.00 1.15 H new ATOM 0 HB2 LEU B 21 -0.995 0.524 -1.169 1.00 1.30 H new ATOM 0 HB3 LEU B 21 -0.158 -0.808 -0.398 1.00 1.30 H new ATOM 0 HG LEU B 21 1.134 -1.234 -2.422 1.00 1.49 H new ATOM 0 HD11 LEU B 21 1.006 0.270 -4.363 1.00 1.45 H new ATOM 0 HD12 LEU B 21 -0.519 -0.611 -4.102 1.00 1.45 H new ATOM 0 HD13 LEU B 21 -0.385 1.098 -3.624 1.00 1.45 H new ATOM 0 HD21 LEU B 21 2.442 0.867 -2.461 1.00 1.65 H new ATOM 0 HD22 LEU B 21 1.106 1.704 -1.636 1.00 1.65 H new ATOM 0 HD23 LEU B 21 1.989 0.403 -0.804 1.00 1.65 H new ATOM 374 N ALA B 22 -3.118 -1.444 0.125 1.00 0.98 N ATOM 375 CA ALA B 22 -3.778 -2.055 1.271 1.00 0.97 C ATOM 376 C ALA B 22 -4.570 -3.269 0.828 1.00 0.84 C ATOM 377 O ALA B 22 -4.310 -4.353 1.290 1.00 0.87 O ATOM 378 CB ALA B 22 -4.686 -1.076 2.000 1.00 0.99 C ATOM 0 H ALA B 22 -3.369 -0.470 -0.044 1.00 0.98 H new ATOM 0 HA ALA B 22 -3.000 -2.361 1.971 1.00 0.97 H new ATOM 0 HB1 ALA B 22 -5.156 -1.577 2.846 1.00 0.99 H new ATOM 0 HB2 ALA B 22 -4.097 -0.232 2.359 1.00 0.99 H new ATOM 0 HB3 ALA B 22 -5.456 -0.717 1.318 1.00 0.99 H new ATOM 384 N ILE B 23 -5.503 -3.083 -0.101 1.00 0.75 N ATOM 385 CA ILE B 23 -6.310 -4.195 -0.627 1.00 0.71 C ATOM 386 C ILE B 23 -5.423 -5.343 -1.133 1.00 0.76 C ATOM 387 O ILE B 23 -5.744 -6.511 -0.936 1.00 0.75 O ATOM 388 CB ILE B 23 -7.238 -3.704 -1.765 1.00 0.77 C ATOM 389 CG1 ILE B 23 -8.302 -2.749 -1.213 1.00 0.82 C ATOM 390 CG2 ILE B 23 -7.892 -4.870 -2.495 1.00 0.87 C ATOM 391 CD1 ILE B 23 -9.163 -3.351 -0.123 1.00 0.89 C ATOM 0 H ILE B 23 -5.724 -2.175 -0.509 1.00 0.75 H new ATOM 0 HA ILE B 23 -6.921 -4.573 0.193 1.00 0.71 H new ATOM 0 HB ILE B 23 -6.624 -3.166 -2.487 1.00 0.77 H new ATOM 0 HG12 ILE B 23 -7.809 -1.859 -0.822 1.00 0.82 H new ATOM 0 HG13 ILE B 23 -8.944 -2.425 -2.032 1.00 0.82 H new ATOM 0 HG21 ILE B 23 -8.536 -4.488 -3.287 1.00 0.87 H new ATOM 0 HG22 ILE B 23 -7.121 -5.506 -2.930 1.00 0.87 H new ATOM 0 HG23 ILE B 23 -8.488 -5.452 -1.791 1.00 0.87 H new ATOM 0 HD11 ILE B 23 -9.891 -2.613 0.215 1.00 0.89 H new ATOM 0 HD12 ILE B 23 -9.686 -4.224 -0.513 1.00 0.89 H new ATOM 0 HD13 ILE B 23 -8.533 -3.650 0.715 1.00 0.89 H new ATOM 403 N LEU B 24 -4.299 -5.004 -1.765 1.00 0.88 N ATOM 404 CA LEU B 24 -3.368 -6.017 -2.264 1.00 1.03 C ATOM 405 C LEU B 24 -2.836 -6.879 -1.110 1.00 1.03 C ATOM 406 O LEU B 24 -2.801 -8.105 -1.203 1.00 1.07 O ATOM 407 CB LEU B 24 -2.205 -5.347 -3.002 1.00 1.21 C ATOM 408 CG LEU B 24 -1.186 -6.303 -3.625 1.00 1.42 C ATOM 409 CD1 LEU B 24 -1.834 -7.140 -4.717 1.00 1.49 C ATOM 410 CD2 LEU B 24 -0.001 -5.527 -4.177 1.00 1.63 C ATOM 0 H LEU B 24 -4.012 -4.042 -1.943 1.00 0.88 H new ATOM 0 HA LEU B 24 -3.903 -6.664 -2.959 1.00 1.03 H new ATOM 0 HB2 LEU B 24 -2.613 -4.714 -3.790 1.00 1.21 H new ATOM 0 HB3 LEU B 24 -1.684 -4.691 -2.305 1.00 1.21 H new ATOM 0 HG LEU B 24 -0.826 -6.977 -2.848 1.00 1.42 H new ATOM 0 HD11 LEU B 24 -1.093 -7.813 -5.147 1.00 1.49 H new ATOM 0 HD12 LEU B 24 -2.651 -7.723 -4.292 1.00 1.49 H new ATOM 0 HD13 LEU B 24 -2.224 -6.484 -5.495 1.00 1.49 H new ATOM 0 HD21 LEU B 24 0.715 -6.221 -4.617 1.00 1.63 H new ATOM 0 HD22 LEU B 24 -0.346 -4.830 -4.940 1.00 1.63 H new ATOM 0 HD23 LEU B 24 0.479 -4.973 -3.370 1.00 1.63 H new ATOM 422 N VAL B 25 -2.436 -6.226 -0.019 1.00 1.05 N ATOM 423 CA VAL B 25 -1.926 -6.937 1.163 1.00 1.13 C ATOM 424 C VAL B 25 -3.075 -7.484 2.028 1.00 0.98 C ATOM 425 O VAL B 25 -2.990 -8.571 2.599 1.00 1.01 O ATOM 426 CB VAL B 25 -1.049 -6.001 2.026 1.00 1.32 C ATOM 427 CG1 VAL B 25 -0.503 -6.728 3.247 1.00 1.47 C ATOM 428 CG2 VAL B 25 0.084 -5.419 1.197 1.00 1.49 C ATOM 0 H VAL B 25 -2.453 -5.211 0.075 1.00 1.05 H new ATOM 0 HA VAL B 25 -1.326 -7.773 0.802 1.00 1.13 H new ATOM 0 HB VAL B 25 -1.677 -5.183 2.379 1.00 1.32 H new ATOM 0 HG11 VAL B 25 0.110 -6.044 3.834 1.00 1.47 H new ATOM 0 HG12 VAL B 25 -1.332 -7.088 3.857 1.00 1.47 H new ATOM 0 HG13 VAL B 25 0.104 -7.574 2.925 1.00 1.47 H new ATOM 0 HG21 VAL B 25 0.691 -4.763 1.820 1.00 1.49 H new ATOM 0 HG22 VAL B 25 0.704 -6.228 0.810 1.00 1.49 H new ATOM 0 HG23 VAL B 25 -0.330 -4.849 0.365 1.00 1.49 H new ATOM 438 N PHE B 26 -4.133 -6.693 2.117 1.00 0.87 N ATOM 439 CA PHE B 26 -5.326 -6.999 2.894 1.00 0.81 C ATOM 440 C PHE B 26 -6.244 -7.986 2.167 1.00 0.65 C ATOM 441 O PHE B 26 -5.858 -9.112 1.858 1.00 0.62 O ATOM 442 CB PHE B 26 -6.085 -5.686 3.156 1.00 0.87 C ATOM 443 CG PHE B 26 -5.488 -4.813 4.232 1.00 1.09 C ATOM 444 CD1 PHE B 26 -4.111 -4.695 4.376 1.00 1.21 C ATOM 445 CD2 PHE B 26 -6.307 -4.107 5.099 1.00 1.27 C ATOM 446 CE1 PHE B 26 -3.567 -3.895 5.361 1.00 1.43 C ATOM 447 CE2 PHE B 26 -5.767 -3.305 6.087 1.00 1.49 C ATOM 448 CZ PHE B 26 -4.396 -3.201 6.219 1.00 1.55 C ATOM 0 H PHE B 26 -4.188 -5.795 1.637 1.00 0.87 H new ATOM 0 HA PHE B 26 -5.021 -7.467 3.830 1.00 0.81 H new ATOM 0 HB2 PHE B 26 -6.128 -5.116 2.228 1.00 0.87 H new ATOM 0 HB3 PHE B 26 -7.112 -5.925 3.431 1.00 0.87 H new ATOM 0 HD1 PHE B 26 -3.457 -5.237 3.708 1.00 1.21 H new ATOM 0 HD2 PHE B 26 -7.380 -4.184 5.002 1.00 1.27 H new ATOM 0 HE1 PHE B 26 -2.495 -3.812 5.460 1.00 1.43 H new ATOM 0 HE2 PHE B 26 -6.417 -2.760 6.755 1.00 1.49 H new ATOM 0 HZ PHE B 26 -3.973 -2.577 6.993 1.00 1.55 H new