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 62:sc= 1.28 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.361 12.396 -4.787 1.00 0.66 N ATOM 214 CA ILE B 12 -6.934 11.139 -5.266 1.00 0.68 C ATOM 215 C ILE B 12 -5.844 10.090 -5.545 1.00 0.68 C ATOM 216 O ILE B 12 -6.036 8.902 -5.280 1.00 0.68 O ATOM 217 CB ILE B 12 -7.804 11.364 -6.529 1.00 0.68 C ATOM 218 CG1 ILE B 12 -8.469 10.057 -6.974 1.00 0.72 C ATOM 219 CG2 ILE B 12 -6.984 11.961 -7.665 1.00 0.68 C ATOM 220 CD1 ILE B 12 -9.466 9.513 -5.973 1.00 0.78 C ATOM 0 HA ILE B 12 -7.575 10.755 -4.472 1.00 0.68 H new ATOM 0 HB ILE B 12 -8.587 12.076 -6.269 1.00 0.68 H new ATOM 0 HG12 ILE B 12 -8.975 10.222 -7.925 1.00 0.72 H new ATOM 0 HG13 ILE B 12 -7.697 9.308 -7.149 1.00 0.72 H new ATOM 0 HG21 ILE B 12 -7.622 12.107 -8.537 1.00 0.68 H new ATOM 0 HG22 ILE B 12 -6.573 12.921 -7.352 1.00 0.68 H new ATOM 0 HG23 ILE B 12 -6.170 11.283 -7.921 1.00 0.68 H new ATOM 0 HD11 ILE B 12 -9.897 8.587 -6.355 1.00 0.78 H new ATOM 0 HD12 ILE B 12 -8.961 9.316 -5.027 1.00 0.78 H new ATOM 0 HD13 ILE B 12 -10.259 10.244 -5.815 1.00 0.78 H new ATOM 232 N ILE B 13 -4.699 10.537 -6.071 1.00 0.70 N ATOM 233 CA ILE B 13 -3.580 9.641 -6.381 1.00 0.71 C ATOM 234 C ILE B 13 -3.112 8.854 -5.141 1.00 0.71 C ATOM 235 O ILE B 13 -3.187 7.625 -5.128 1.00 0.69 O ATOM 236 CB ILE B 13 -2.393 10.421 -6.995 1.00 0.77 C ATOM 237 CG1 ILE B 13 -2.824 11.100 -8.299 1.00 0.81 C ATOM 238 CG2 ILE B 13 -1.209 9.496 -7.234 1.00 0.80 C ATOM 239 CD1 ILE B 13 -1.756 11.985 -8.909 1.00 0.86 C ATOM 0 H ILE B 13 -4.523 11.517 -6.292 1.00 0.70 H new ATOM 0 HA ILE B 13 -3.945 8.924 -7.116 1.00 0.71 H new ATOM 0 HB ILE B 13 -2.082 11.192 -6.290 1.00 0.77 H new ATOM 0 HG12 ILE B 13 -3.104 10.334 -9.022 1.00 0.81 H new ATOM 0 HG13 ILE B 13 -3.714 11.699 -8.109 1.00 0.81 H new ATOM 0 HG21 ILE B 13 -0.385 10.064 -7.666 1.00 0.80 H new ATOM 0 HG22 ILE B 13 -0.892 9.059 -6.287 1.00 0.80 H new ATOM 0 HG23 ILE B 13 -1.501 8.701 -7.920 1.00 0.80 H new ATOM 0 HD11 ILE B 13 -2.135 12.431 -9.829 1.00 0.86 H new ATOM 0 HD12 ILE B 13 -1.492 12.774 -8.205 1.00 0.86 H new ATOM 0 HD13 ILE B 13 -0.872 11.387 -9.132 1.00 0.86 H new ATOM 251 N PRO B 14 -2.643 9.532 -4.068 1.00 0.73 N ATOM 252 CA PRO B 14 -2.206 8.841 -2.849 1.00 0.74 C ATOM 253 C PRO B 14 -3.305 7.935 -2.289 1.00 0.71 C ATOM 254 O PRO B 14 -3.036 6.829 -1.829 1.00 0.70 O ATOM 255 CB PRO B 14 -1.889 9.979 -1.866 1.00 0.78 C ATOM 256 CG PRO B 14 -2.518 11.198 -2.453 1.00 0.77 C ATOM 257 CD PRO B 14 -2.509 10.991 -3.939 1.00 0.75 C ATOM 0 HA PRO B 14 -1.353 8.188 -3.033 1.00 0.74 H new ATOM 0 HB2 PRO B 14 -2.293 9.767 -0.876 1.00 0.78 H new ATOM 0 HB3 PRO B 14 -0.813 10.109 -1.750 1.00 0.78 H new ATOM 0 HG2 PRO B 14 -3.535 11.329 -2.083 1.00 0.77 H new ATOM 0 HG3 PRO B 14 -1.961 12.095 -2.180 1.00 0.77 H new ATOM 0 HD2 PRO B 14 -3.331 11.517 -4.425 1.00 0.75 H new ATOM 0 HD3 PRO B 14 -1.586 11.354 -4.392 1.00 0.75 H new ATOM 265 N CYS B 15 -4.549 8.413 -2.356 1.00 0.70 N ATOM 266 CA CYS B 15 -5.702 7.651 -1.873 1.00 0.68 C ATOM 267 C CYS B 15 -5.848 6.313 -2.607 1.00 0.66 C ATOM 268 O CYS B 15 -5.904 5.256 -1.971 1.00 0.64 O ATOM 269 CB CYS B 15 -6.984 8.469 -2.036 1.00 0.69 C ATOM 270 SG CYS B 15 -8.486 7.594 -1.539 1.00 0.72 S ATOM 0 H CYS B 15 -4.784 9.328 -2.742 1.00 0.70 H new ATOM 0 HA CYS B 15 -5.534 7.440 -0.817 1.00 0.68 H new ATOM 0 HB2 CYS B 15 -6.897 9.382 -1.447 1.00 0.69 H new ATOM 0 HB3 CYS B 15 -7.080 8.770 -3.079 1.00 0.69 H new ATOM 0 HG CYS B 15 -9.516 8.368 -1.711 1.00 0.72 H new ATOM 276 N VAL B 16 -5.907 6.349 -3.942 1.00 0.66 N ATOM 277 CA VAL B 16 -6.047 5.125 -4.721 1.00 0.66 C ATOM 278 C VAL B 16 -4.819 4.219 -4.577 1.00 0.65 C ATOM 279 O VAL B 16 -4.962 3.004 -4.443 1.00 0.64 O ATOM 280 CB VAL B 16 -6.345 5.401 -6.211 1.00 0.68 C ATOM 281 CG1 VAL B 16 -7.691 6.091 -6.367 1.00 0.70 C ATOM 282 CG2 VAL B 16 -5.249 6.224 -6.861 1.00 0.72 C ATOM 0 H VAL B 16 -5.860 7.204 -4.496 1.00 0.66 H new ATOM 0 HA VAL B 16 -6.910 4.601 -4.309 1.00 0.66 H new ATOM 0 HB VAL B 16 -6.381 4.439 -6.722 1.00 0.68 H new ATOM 0 HG11 VAL B 16 -7.884 6.278 -7.423 1.00 0.70 H new ATOM 0 HG12 VAL B 16 -8.476 5.453 -5.962 1.00 0.70 H new ATOM 0 HG13 VAL B 16 -7.679 7.038 -5.828 1.00 0.70 H new ATOM 0 HG21 VAL B 16 -5.496 6.396 -7.909 1.00 0.72 H new ATOM 0 HG22 VAL B 16 -5.159 7.181 -6.347 1.00 0.72 H new ATOM 0 HG23 VAL B 16 -4.303 5.687 -6.795 1.00 0.72 H new ATOM 292 N LEU B 17 -3.618 4.805 -4.580 1.00 0.66 N ATOM 293 CA LEU B 17 -2.392 4.021 -4.422 1.00 0.66 C ATOM 294 C LEU B 17 -2.379 3.287 -3.079 1.00 0.63 C ATOM 295 O LEU B 17 -2.207 2.070 -3.040 1.00 0.62 O ATOM 296 CB LEU B 17 -1.152 4.912 -4.551 1.00 0.71 C ATOM 297 CG LEU B 17 -0.577 5.027 -5.966 1.00 0.74 C ATOM 298 CD1 LEU B 17 -0.200 3.654 -6.496 1.00 0.76 C ATOM 299 CD2 LEU B 17 -1.563 5.706 -6.904 1.00 0.75 C ATOM 0 H LEU B 17 -3.470 5.808 -4.689 1.00 0.66 H new ATOM 0 HA LEU B 17 -2.369 3.279 -5.220 1.00 0.66 H new ATOM 0 HB2 LEU B 17 -1.404 5.911 -4.196 1.00 0.71 H new ATOM 0 HB3 LEU B 17 -0.376 4.525 -3.891 1.00 0.71 H new ATOM 0 HG LEU B 17 0.321 5.643 -5.918 1.00 0.74 H new ATOM 0 HD11 LEU B 17 0.207 3.752 -7.502 1.00 0.76 H new ATOM 0 HD12 LEU B 17 0.549 3.205 -5.844 1.00 0.76 H new ATOM 0 HD13 LEU B 17 -1.085 3.019 -6.523 1.00 0.76 H new ATOM 0 HD21 LEU B 17 -1.128 5.774 -7.901 1.00 0.75 H new ATOM 0 HD22 LEU B 17 -2.483 5.124 -6.948 1.00 0.75 H new ATOM 0 HD23 LEU B 17 -1.785 6.708 -6.536 1.00 0.75 H new ATOM 311 N ILE B 18 -2.588 4.023 -1.982 1.00 0.63 N ATOM 312 CA ILE B 18 -2.620 3.418 -0.653 1.00 0.62 C ATOM 313 C ILE B 18 -3.734 2.372 -0.563 1.00 0.57 C ATOM 314 O ILE B 18 -3.521 1.274 -0.045 1.00 0.56 O ATOM 315 CB ILE B 18 -2.811 4.484 0.447 1.00 0.65 C ATOM 316 CG1 ILE B 18 -1.625 5.455 0.448 1.00 0.70 C ATOM 317 CG2 ILE B 18 -2.976 3.835 1.816 1.00 0.67 C ATOM 318 CD1 ILE B 18 -0.299 4.808 0.791 1.00 0.73 C ATOM 0 H ILE B 18 -2.736 5.032 -1.991 1.00 0.63 H new ATOM 0 HA ILE B 18 -1.659 2.930 -0.493 1.00 0.62 H new ATOM 0 HB ILE B 18 -3.722 5.042 0.232 1.00 0.65 H new ATOM 0 HG12 ILE B 18 -1.548 5.919 -0.535 1.00 0.70 H new ATOM 0 HG13 ILE B 18 -1.823 6.254 1.163 1.00 0.70 H new ATOM 0 HG21 ILE B 18 -3.109 4.609 2.572 1.00 0.67 H new ATOM 0 HG22 ILE B 18 -3.850 3.183 1.807 1.00 0.67 H new ATOM 0 HG23 ILE B 18 -2.088 3.248 2.050 1.00 0.67 H new ATOM 0 HD11 ILE B 18 0.489 5.561 0.770 1.00 0.73 H new ATOM 0 HD12 ILE B 18 -0.355 4.369 1.787 1.00 0.73 H new ATOM 0 HD13 ILE B 18 -0.075 4.028 0.063 1.00 0.73 H new ATOM 330 N THR B 19 -4.913 2.704 -1.094 1.00 0.58 N ATOM 331 CA THR B 19 -6.041 1.770 -1.091 1.00 0.56 C ATOM 332 C THR B 19 -5.678 0.494 -1.853 1.00 0.53 C ATOM 333 O THR B 19 -5.926 -0.615 -1.375 1.00 0.50 O ATOM 334 CB THR B 19 -7.308 2.393 -1.720 1.00 0.59 C ATOM 335 OG1 THR B 19 -7.666 3.591 -1.019 1.00 0.62 O ATOM 336 CG2 THR B 19 -8.478 1.421 -1.682 1.00 0.60 C ATOM 0 H THR B 19 -5.111 3.605 -1.528 1.00 0.58 H new ATOM 0 HA THR B 19 -6.257 1.533 -0.049 1.00 0.56 H new ATOM 0 HB THR B 19 -7.083 2.626 -2.761 1.00 0.59 H new ATOM 0 HG1 THR B 19 -6.940 4.244 -1.096 1.00 0.62 H new ATOM 0 HG21 THR B 19 -9.354 1.888 -2.132 1.00 0.60 H new ATOM 0 HG22 THR B 19 -8.221 0.520 -2.239 1.00 0.60 H new ATOM 0 HG23 THR B 19 -8.698 1.157 -0.648 1.00 0.60 H new ATOM 344 N SER B 20 -5.065 0.662 -3.028 1.00 0.57 N ATOM 345 CA SER B 20 -4.640 -0.473 -3.851 1.00 0.57 C ATOM 346 C SER B 20 -3.642 -1.342 -3.089 1.00 0.54 C ATOM 347 O SER B 20 -3.825 -2.554 -2.981 1.00 0.52 O ATOM 348 CB SER B 20 -4.013 0.013 -5.161 1.00 0.63 C ATOM 349 OG SER B 20 -3.582 -1.076 -5.961 1.00 0.68 O ATOM 0 H SER B 20 -4.852 1.575 -3.431 1.00 0.57 H new ATOM 0 HA SER B 20 -5.522 -1.070 -4.085 1.00 0.57 H new ATOM 0 HB2 SER B 20 -4.738 0.609 -5.715 1.00 0.63 H new ATOM 0 HB3 SER B 20 -3.166 0.664 -4.942 1.00 0.63 H new ATOM 0 HG SER B 20 -3.187 -0.736 -6.791 1.00 0.68 H new ATOM 355 N LEU B 21 -2.598 -0.715 -2.537 1.00 0.54 N ATOM 356 CA LEU B 21 -1.592 -1.439 -1.763 1.00 0.54 C ATOM 357 C LEU B 21 -2.244 -2.167 -0.586 1.00 0.48 C ATOM 358 O LEU B 21 -1.957 -3.347 -0.332 1.00 0.47 O ATOM 359 CB LEU B 21 -0.525 -0.472 -1.252 1.00 0.58 C ATOM 360 CG LEU B 21 0.116 0.400 -2.330 1.00 0.63 C ATOM 361 CD1 LEU B 21 1.137 1.341 -1.714 1.00 0.68 C ATOM 362 CD2 LEU B 21 0.752 -0.464 -3.408 1.00 0.67 C ATOM 0 H LEU B 21 -2.430 0.288 -2.613 1.00 0.54 H new ATOM 0 HA LEU B 21 -1.121 -2.177 -2.412 1.00 0.54 H new ATOM 0 HB2 LEU B 21 -0.973 0.176 -0.498 1.00 0.58 H new ATOM 0 HB3 LEU B 21 0.258 -1.045 -0.755 1.00 0.58 H new ATOM 0 HG LEU B 21 -0.663 1.003 -2.797 1.00 0.63 H new ATOM 0 HD11 LEU B 21 1.584 1.955 -2.496 1.00 0.68 H new ATOM 0 HD12 LEU B 21 0.645 1.984 -0.984 1.00 0.68 H new ATOM 0 HD13 LEU B 21 1.915 0.760 -1.219 1.00 0.68 H new ATOM 0 HD21 LEU B 21 1.203 0.175 -4.167 1.00 0.67 H new ATOM 0 HD22 LEU B 21 1.520 -1.096 -2.962 1.00 0.67 H new ATOM 0 HD23 LEU B 21 -0.011 -1.091 -3.869 1.00 0.67 H new ATOM 374 N ALA B 22 -3.145 -1.469 0.118 1.00 0.46 N ATOM 375 CA ALA B 22 -3.845 -2.071 1.243 1.00 0.42 C ATOM 376 C ALA B 22 -4.616 -3.295 0.787 1.00 0.40 C ATOM 377 O ALA B 22 -4.328 -4.375 1.235 1.00 0.39 O ATOM 378 CB ALA B 22 -4.778 -1.085 1.928 1.00 0.43 C ATOM 0 H ALA B 22 -3.399 -0.500 -0.074 1.00 0.46 H new ATOM 0 HA ALA B 22 -3.093 -2.370 1.974 1.00 0.42 H new ATOM 0 HB1 ALA B 22 -5.279 -1.577 2.761 1.00 0.43 H new ATOM 0 HB2 ALA B 22 -4.202 -0.238 2.300 1.00 0.43 H new ATOM 0 HB3 ALA B 22 -5.522 -0.732 1.214 1.00 0.43 H new ATOM 384 N ILE B 23 -5.561 -3.123 -0.136 1.00 0.41 N ATOM 385 CA ILE B 23 -6.345 -4.251 -0.672 1.00 0.40 C ATOM 386 C ILE B 23 -5.426 -5.391 -1.144 1.00 0.41 C ATOM 387 O ILE B 23 -5.717 -6.563 -0.917 1.00 0.41 O ATOM 388 CB ILE B 23 -7.243 -3.789 -1.843 1.00 0.46 C ATOM 389 CG1 ILE B 23 -8.319 -2.824 -1.334 1.00 0.48 C ATOM 390 CG2 ILE B 23 -7.880 -4.977 -2.552 1.00 0.50 C ATOM 391 CD1 ILE B 23 -9.215 -2.276 -2.425 1.00 0.57 C ATOM 0 H ILE B 23 -5.807 -2.216 -0.533 1.00 0.41 H new ATOM 0 HA ILE B 23 -6.977 -4.623 0.135 1.00 0.40 H new ATOM 0 HB ILE B 23 -6.617 -3.268 -2.567 1.00 0.46 H new ATOM 0 HG12 ILE B 23 -8.934 -3.338 -0.595 1.00 0.48 H new ATOM 0 HG13 ILE B 23 -7.835 -1.992 -0.822 1.00 0.48 H new ATOM 0 HG21 ILE B 23 -8.505 -4.620 -3.370 1.00 0.50 H new ATOM 0 HG22 ILE B 23 -7.099 -5.626 -2.949 1.00 0.50 H new ATOM 0 HG23 ILE B 23 -8.492 -5.537 -1.845 1.00 0.50 H new ATOM 0 HD11 ILE B 23 -9.951 -1.601 -1.987 1.00 0.57 H new ATOM 0 HD12 ILE B 23 -8.612 -1.733 -3.152 1.00 0.57 H new ATOM 0 HD13 ILE B 23 -9.728 -3.099 -2.922 1.00 0.57 H new ATOM 403 N LEU B 24 -4.305 -5.039 -1.776 1.00 0.45 N ATOM 404 CA LEU B 24 -3.343 -6.039 -2.246 1.00 0.49 C ATOM 405 C LEU B 24 -2.837 -6.904 -1.081 1.00 0.46 C ATOM 406 O LEU B 24 -2.818 -8.131 -1.172 1.00 0.48 O ATOM 407 CB LEU B 24 -2.163 -5.352 -2.940 1.00 0.57 C ATOM 408 CG LEU B 24 -1.123 -6.293 -3.553 1.00 0.65 C ATOM 409 CD1 LEU B 24 -1.739 -7.119 -4.671 1.00 0.70 C ATOM 410 CD2 LEU B 24 0.071 -5.503 -4.067 1.00 0.74 C ATOM 0 H LEU B 24 -4.041 -4.074 -1.974 1.00 0.45 H new ATOM 0 HA LEU B 24 -3.849 -6.688 -2.961 1.00 0.49 H new ATOM 0 HB2 LEU B 24 -2.552 -4.706 -3.727 1.00 0.57 H new ATOM 0 HB3 LEU B 24 -1.663 -4.707 -2.217 1.00 0.57 H new ATOM 0 HG LEU B 24 -0.777 -6.975 -2.776 1.00 0.65 H new ATOM 0 HD11 LEU B 24 -0.983 -7.781 -5.093 1.00 0.70 H new ATOM 0 HD12 LEU B 24 -2.561 -7.714 -4.273 1.00 0.70 H new ATOM 0 HD13 LEU B 24 -2.115 -6.455 -5.449 1.00 0.70 H new ATOM 0 HD21 LEU B 24 0.801 -6.187 -4.500 1.00 0.74 H new ATOM 0 HD22 LEU B 24 -0.260 -4.797 -4.828 1.00 0.74 H new ATOM 0 HD23 LEU B 24 0.529 -4.958 -3.242 1.00 0.74 H new ATOM 422 N VAL B 25 -2.442 -6.258 0.018 1.00 0.44 N ATOM 423 CA VAL B 25 -1.957 -6.985 1.203 1.00 0.45 C ATOM 424 C VAL B 25 -3.129 -7.488 2.070 1.00 0.41 C ATOM 425 O VAL B 25 -3.102 -8.590 2.616 1.00 0.46 O ATOM 426 CB VAL B 25 -1.041 -6.086 2.064 1.00 0.49 C ATOM 427 CG1 VAL B 25 -0.510 -6.841 3.273 1.00 0.54 C ATOM 428 CG2 VAL B 25 0.106 -5.538 1.228 1.00 0.55 C ATOM 0 H VAL B 25 -2.446 -5.243 0.117 1.00 0.44 H new ATOM 0 HA VAL B 25 -1.389 -7.843 0.843 1.00 0.45 H new ATOM 0 HB VAL B 25 -1.636 -5.249 2.428 1.00 0.49 H new ATOM 0 HG11 VAL B 25 0.131 -6.183 3.860 1.00 0.54 H new ATOM 0 HG12 VAL B 25 -1.345 -7.177 3.888 1.00 0.54 H new ATOM 0 HG13 VAL B 25 0.065 -7.705 2.939 1.00 0.54 H new ATOM 0 HG21 VAL B 25 0.741 -4.907 1.850 1.00 0.55 H new ATOM 0 HG22 VAL B 25 0.694 -6.365 0.831 1.00 0.55 H new ATOM 0 HG23 VAL B 25 -0.294 -4.948 0.403 1.00 0.55 H new ATOM 438 N PHE B 26 -4.140 -6.641 2.182 1.00 0.36 N ATOM 439 CA PHE B 26 -5.349 -6.891 2.954 1.00 0.34 C ATOM 440 C PHE B 26 -6.333 -7.785 2.196 1.00 0.33 C ATOM 441 O PHE B 26 -6.042 -8.935 1.873 1.00 0.38 O ATOM 442 CB PHE B 26 -6.024 -5.537 3.248 1.00 0.34 C ATOM 443 CG PHE B 26 -5.389 -4.733 4.353 1.00 0.38 C ATOM 444 CD1 PHE B 26 -4.012 -4.571 4.416 1.00 0.44 C ATOM 445 CD2 PHE B 26 -6.172 -4.134 5.325 1.00 0.42 C ATOM 446 CE1 PHE B 26 -3.432 -3.832 5.429 1.00 0.52 C ATOM 447 CE2 PHE B 26 -5.597 -3.395 6.341 1.00 0.48 C ATOM 448 CZ PHE B 26 -4.226 -3.244 6.393 1.00 0.52 C ATOM 0 H PHE B 26 -4.142 -5.730 1.723 1.00 0.36 H new ATOM 0 HA PHE B 26 -5.073 -7.405 3.875 1.00 0.34 H new ATOM 0 HB2 PHE B 26 -6.018 -4.940 2.336 1.00 0.34 H new ATOM 0 HB3 PHE B 26 -7.068 -5.717 3.505 1.00 0.34 H new ATOM 0 HD1 PHE B 26 -3.386 -5.028 3.664 1.00 0.44 H new ATOM 0 HD2 PHE B 26 -7.246 -4.246 5.289 1.00 0.42 H new ATOM 0 HE1 PHE B 26 -2.359 -3.715 5.467 1.00 0.52 H new ATOM 0 HE2 PHE B 26 -6.220 -2.936 7.094 1.00 0.48 H new ATOM 0 HZ PHE B 26 -3.775 -2.667 7.187 1.00 0.52 H new