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 58:sc= 1.27 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.401 12.310 -4.797 1.00 1.02 N ATOM 214 CA ILE B 12 -6.934 11.059 -5.332 1.00 1.03 C ATOM 215 C ILE B 12 -5.819 10.035 -5.596 1.00 1.03 C ATOM 216 O ILE B 12 -5.986 8.848 -5.317 1.00 1.00 O ATOM 217 CB ILE B 12 -7.754 11.304 -6.627 1.00 1.12 C ATOM 218 CG1 ILE B 12 -8.291 9.984 -7.193 1.00 1.18 C ATOM 219 CG2 ILE B 12 -6.925 12.037 -7.674 1.00 1.18 C ATOM 220 CD1 ILE B 12 -9.277 9.286 -6.279 1.00 1.17 C ATOM 0 HA ILE B 12 -7.600 10.647 -4.574 1.00 1.03 H new ATOM 0 HB ILE B 12 -8.603 11.936 -6.366 1.00 1.12 H new ATOM 0 HG12 ILE B 12 -8.773 10.179 -8.151 1.00 1.18 H new ATOM 0 HG13 ILE B 12 -7.453 9.315 -7.388 1.00 1.18 H new ATOM 0 HG21 ILE B 12 -7.526 12.194 -8.569 1.00 1.18 H new ATOM 0 HG22 ILE B 12 -6.607 13.001 -7.277 1.00 1.18 H new ATOM 0 HG23 ILE B 12 -6.048 11.441 -7.926 1.00 1.18 H new ATOM 0 HD11 ILE B 12 -9.613 8.360 -6.746 1.00 1.17 H new ATOM 0 HD12 ILE B 12 -8.794 9.059 -5.329 1.00 1.17 H new ATOM 0 HD13 ILE B 12 -10.134 9.936 -6.104 1.00 1.17 H new ATOM 232 N ILE B 13 -4.685 10.502 -6.126 1.00 1.09 N ATOM 233 CA ILE B 13 -3.547 9.626 -6.421 1.00 1.11 C ATOM 234 C ILE B 13 -3.069 8.870 -5.168 1.00 1.01 C ATOM 235 O ILE B 13 -3.120 7.641 -5.135 1.00 0.97 O ATOM 236 CB ILE B 13 -2.374 10.419 -7.043 1.00 1.21 C ATOM 237 CG1 ILE B 13 -2.815 11.073 -8.356 1.00 1.31 C ATOM 238 CG2 ILE B 13 -1.174 9.510 -7.269 1.00 1.24 C ATOM 239 CD1 ILE B 13 -1.756 11.958 -8.982 1.00 1.44 C ATOM 0 H ILE B 13 -4.530 11.483 -6.360 1.00 1.09 H new ATOM 0 HA ILE B 13 -3.894 8.892 -7.148 1.00 1.11 H new ATOM 0 HB ILE B 13 -2.077 11.205 -6.349 1.00 1.21 H new ATOM 0 HG12 ILE B 13 -3.090 10.293 -9.066 1.00 1.31 H new ATOM 0 HG13 ILE B 13 -3.710 11.667 -8.173 1.00 1.31 H new ATOM 0 HG21 ILE B 13 -0.359 10.086 -7.707 1.00 1.24 H new ATOM 0 HG22 ILE B 13 -0.851 9.090 -6.316 1.00 1.24 H new ATOM 0 HG23 ILE B 13 -1.452 8.702 -7.946 1.00 1.24 H new ATOM 0 HD11 ILE B 13 -2.140 12.386 -9.908 1.00 1.44 H new ATOM 0 HD12 ILE B 13 -1.498 12.760 -8.291 1.00 1.44 H new ATOM 0 HD13 ILE B 13 -0.867 11.365 -9.198 1.00 1.44 H new ATOM 251 N PRO B 14 -2.616 9.574 -4.103 1.00 0.99 N ATOM 252 CA PRO B 14 -2.168 8.913 -2.872 1.00 0.92 C ATOM 253 C PRO B 14 -3.247 7.991 -2.294 1.00 0.82 C ATOM 254 O PRO B 14 -2.949 6.890 -1.834 1.00 0.78 O ATOM 255 CB PRO B 14 -1.877 10.073 -1.908 1.00 0.94 C ATOM 256 CG PRO B 14 -2.524 11.271 -2.518 1.00 1.00 C ATOM 257 CD PRO B 14 -2.509 11.038 -4.000 1.00 1.05 C ATOM 0 HA PRO B 14 -1.302 8.275 -3.047 1.00 0.92 H new ATOM 0 HB2 PRO B 14 -2.282 9.870 -0.917 1.00 0.94 H new ATOM 0 HB3 PRO B 14 -0.804 10.224 -1.789 1.00 0.94 H new ATOM 0 HG2 PRO B 14 -3.544 11.393 -2.152 1.00 1.00 H new ATOM 0 HG3 PRO B 14 -1.982 12.181 -2.260 1.00 1.00 H new ATOM 0 HD2 PRO B 14 -3.340 11.540 -4.496 1.00 1.05 H new ATOM 0 HD3 PRO B 14 -1.592 11.409 -4.458 1.00 1.05 H new ATOM 265 N CYS B 15 -4.501 8.447 -2.340 1.00 0.81 N ATOM 266 CA CYS B 15 -5.630 7.665 -1.833 1.00 0.75 C ATOM 267 C CYS B 15 -5.796 6.345 -2.590 1.00 0.76 C ATOM 268 O CYS B 15 -5.842 5.278 -1.978 1.00 0.70 O ATOM 269 CB CYS B 15 -6.928 8.471 -1.922 1.00 0.79 C ATOM 270 SG CYS B 15 -8.393 7.571 -1.362 1.00 0.79 S ATOM 0 H CYS B 15 -4.760 9.356 -2.724 1.00 0.81 H new ATOM 0 HA CYS B 15 -5.415 7.435 -0.790 1.00 0.75 H new ATOM 0 HB2 CYS B 15 -6.822 9.378 -1.327 1.00 0.79 H new ATOM 0 HB3 CYS B 15 -7.079 8.784 -2.955 1.00 0.79 H new ATOM 0 HG CYS B 15 -9.440 8.334 -1.473 1.00 0.79 H new ATOM 276 N VAL B 16 -5.880 6.407 -3.922 1.00 0.85 N ATOM 277 CA VAL B 16 -6.037 5.188 -4.716 1.00 0.88 C ATOM 278 C VAL B 16 -4.809 4.278 -4.568 1.00 0.84 C ATOM 279 O VAL B 16 -4.945 3.058 -4.478 1.00 0.81 O ATOM 280 CB VAL B 16 -6.333 5.483 -6.209 1.00 1.00 C ATOM 281 CG1 VAL B 16 -5.161 6.158 -6.894 1.00 1.07 C ATOM 282 CG2 VAL B 16 -6.719 4.206 -6.942 1.00 1.05 C ATOM 0 H VAL B 16 -5.843 7.271 -4.463 1.00 0.85 H new ATOM 0 HA VAL B 16 -6.908 4.664 -4.322 1.00 0.88 H new ATOM 0 HB VAL B 16 -7.175 6.175 -6.244 1.00 1.00 H new ATOM 0 HG11 VAL B 16 -5.410 6.347 -7.938 1.00 1.07 H new ATOM 0 HG12 VAL B 16 -4.943 7.103 -6.396 1.00 1.07 H new ATOM 0 HG13 VAL B 16 -4.286 5.510 -6.841 1.00 1.07 H new ATOM 0 HG21 VAL B 16 -6.923 4.434 -7.988 1.00 1.05 H new ATOM 0 HG22 VAL B 16 -5.900 3.489 -6.880 1.00 1.05 H new ATOM 0 HG23 VAL B 16 -7.611 3.779 -6.484 1.00 1.05 H new ATOM 292 N LEU B 17 -3.615 4.875 -4.511 1.00 0.86 N ATOM 293 CA LEU B 17 -2.382 4.110 -4.343 1.00 0.85 C ATOM 294 C LEU B 17 -2.382 3.343 -3.016 1.00 0.75 C ATOM 295 O LEU B 17 -2.201 2.125 -3.005 1.00 0.72 O ATOM 296 CB LEU B 17 -1.166 5.035 -4.413 1.00 0.93 C ATOM 297 CG LEU B 17 -0.522 5.176 -5.796 1.00 1.06 C ATOM 298 CD1 LEU B 17 -1.560 5.524 -6.854 1.00 1.12 C ATOM 299 CD2 LEU B 17 0.569 6.233 -5.757 1.00 1.15 C ATOM 0 H LEU B 17 -3.479 5.884 -4.579 1.00 0.86 H new ATOM 0 HA LEU B 17 -2.325 3.386 -5.156 1.00 0.85 H new ATOM 0 HB2 LEU B 17 -1.464 6.025 -4.068 1.00 0.93 H new ATOM 0 HB3 LEU B 17 -0.412 4.668 -3.716 1.00 0.93 H new ATOM 0 HG LEU B 17 -0.079 4.217 -6.065 1.00 1.06 H new ATOM 0 HD11 LEU B 17 -1.073 5.617 -7.825 1.00 1.12 H new ATOM 0 HD12 LEU B 17 -2.312 4.736 -6.900 1.00 1.12 H new ATOM 0 HD13 LEU B 17 -2.040 6.468 -6.596 1.00 1.12 H new ATOM 0 HD21 LEU B 17 1.021 6.326 -6.745 1.00 1.15 H new ATOM 0 HD22 LEU B 17 0.138 7.190 -5.464 1.00 1.15 H new ATOM 0 HD23 LEU B 17 1.332 5.942 -5.035 1.00 1.15 H new ATOM 311 N ILE B 18 -2.603 4.049 -1.900 1.00 0.70 N ATOM 312 CA ILE B 18 -2.632 3.394 -0.591 1.00 0.63 C ATOM 313 C ILE B 18 -3.787 2.394 -0.507 1.00 0.57 C ATOM 314 O ILE B 18 -3.642 1.327 0.088 1.00 0.54 O ATOM 315 CB ILE B 18 -2.668 4.399 0.592 1.00 0.63 C ATOM 316 CG1 ILE B 18 -3.938 5.249 0.595 1.00 0.61 C ATOM 317 CG2 ILE B 18 -1.436 5.291 0.562 1.00 0.71 C ATOM 318 CD1 ILE B 18 -5.067 4.634 1.387 1.00 0.59 C ATOM 0 H ILE B 18 -2.762 5.056 -1.878 1.00 0.70 H new ATOM 0 HA ILE B 18 -1.693 2.848 -0.495 1.00 0.63 H new ATOM 0 HB ILE B 18 -2.670 3.815 1.512 1.00 0.63 H new ATOM 0 HG12 ILE B 18 -3.708 6.232 1.007 1.00 0.61 H new ATOM 0 HG13 ILE B 18 -4.266 5.403 -0.433 1.00 0.61 H new ATOM 0 HG21 ILE B 18 -1.473 5.991 1.397 1.00 0.71 H new ATOM 0 HG22 ILE B 18 -0.540 4.676 0.644 1.00 0.71 H new ATOM 0 HG23 ILE B 18 -1.411 5.846 -0.376 1.00 0.71 H new ATOM 0 HD11 ILE B 18 -5.938 5.289 1.348 1.00 0.59 H new ATOM 0 HD12 ILE B 18 -5.323 3.664 0.962 1.00 0.59 H new ATOM 0 HD13 ILE B 18 -4.756 4.505 2.424 1.00 0.59 H new ATOM 330 N THR B 19 -4.920 2.722 -1.135 1.00 0.62 N ATOM 331 CA THR B 19 -6.073 1.817 -1.147 1.00 0.63 C ATOM 332 C THR B 19 -5.719 0.536 -1.901 1.00 0.64 C ATOM 333 O THR B 19 -5.989 -0.569 -1.431 1.00 0.61 O ATOM 334 CB THR B 19 -7.314 2.467 -1.800 1.00 0.73 C ATOM 335 OG1 THR B 19 -7.666 3.668 -1.104 1.00 0.74 O ATOM 336 CG2 THR B 19 -8.501 1.514 -1.792 1.00 0.80 C ATOM 0 H THR B 19 -5.063 3.598 -1.637 1.00 0.62 H new ATOM 0 HA THR B 19 -6.319 1.589 -0.110 1.00 0.63 H new ATOM 0 HB THR B 19 -7.062 2.702 -2.834 1.00 0.73 H new ATOM 0 HG1 THR B 19 -6.904 4.285 -1.110 1.00 0.74 H new ATOM 0 HG21 THR B 19 -9.359 1.998 -2.258 1.00 0.80 H new ATOM 0 HG22 THR B 19 -8.247 0.612 -2.349 1.00 0.80 H new ATOM 0 HG23 THR B 19 -8.748 1.249 -0.764 1.00 0.80 H new ATOM 344 N SER B 20 -5.085 0.701 -3.066 1.00 0.69 N ATOM 345 CA SER B 20 -4.662 -0.437 -3.884 1.00 0.72 C ATOM 346 C SER B 20 -3.685 -1.319 -3.110 1.00 0.63 C ATOM 347 O SER B 20 -3.896 -2.525 -2.990 1.00 0.61 O ATOM 348 CB SER B 20 -4.008 0.047 -5.182 1.00 0.85 C ATOM 349 OG SER B 20 -3.583 -1.045 -5.982 1.00 0.92 O ATOM 0 H SER B 20 -4.854 1.612 -3.463 1.00 0.69 H new ATOM 0 HA SER B 20 -5.547 -1.023 -4.132 1.00 0.72 H new ATOM 0 HB2 SER B 20 -4.715 0.658 -5.743 1.00 0.85 H new ATOM 0 HB3 SER B 20 -3.154 0.683 -4.947 1.00 0.85 H new ATOM 0 HG SER B 20 -3.171 -0.707 -6.804 1.00 0.92 H new ATOM 355 N LEU B 21 -2.628 -0.710 -2.564 1.00 0.61 N ATOM 356 CA LEU B 21 -1.639 -1.450 -1.783 1.00 0.59 C ATOM 357 C LEU B 21 -2.304 -2.175 -0.610 1.00 0.51 C ATOM 358 O LEU B 21 -2.028 -3.354 -0.357 1.00 0.50 O ATOM 359 CB LEU B 21 -0.563 -0.497 -1.267 1.00 0.65 C ATOM 360 CG LEU B 21 0.090 0.369 -2.342 1.00 0.76 C ATOM 361 CD1 LEU B 21 1.109 1.309 -1.724 1.00 0.86 C ATOM 362 CD2 LEU B 21 0.731 -0.499 -3.413 1.00 0.86 C ATOM 0 H LEU B 21 -2.438 0.289 -2.649 1.00 0.61 H new ATOM 0 HA LEU B 21 -1.177 -2.196 -2.430 1.00 0.59 H new ATOM 0 HB2 LEU B 21 -1.005 0.155 -0.513 1.00 0.65 H new ATOM 0 HB3 LEU B 21 0.212 -1.080 -0.769 1.00 0.65 H new ATOM 0 HG LEU B 21 -0.684 0.973 -2.815 1.00 0.76 H new ATOM 0 HD11 LEU B 21 1.564 1.918 -2.506 1.00 0.86 H new ATOM 0 HD12 LEU B 21 0.614 1.957 -1.001 1.00 0.86 H new ATOM 0 HD13 LEU B 21 1.882 0.728 -1.221 1.00 0.86 H new ATOM 0 HD21 LEU B 21 1.191 0.137 -4.170 1.00 0.86 H new ATOM 0 HD22 LEU B 21 1.493 -1.133 -2.960 1.00 0.86 H new ATOM 0 HD23 LEU B 21 -0.031 -1.124 -3.879 1.00 0.86 H new ATOM 374 N ALA B 22 -3.199 -1.471 0.092 1.00 0.50 N ATOM 375 CA ALA B 22 -3.909 -2.061 1.219 1.00 0.51 C ATOM 376 C ALA B 22 -4.683 -3.292 0.781 1.00 0.51 C ATOM 377 O ALA B 22 -4.439 -4.366 1.286 1.00 0.52 O ATOM 378 CB ALA B 22 -4.844 -1.062 1.881 1.00 0.55 C ATOM 0 H ALA B 22 -3.444 -0.500 -0.103 1.00 0.50 H new ATOM 0 HA ALA B 22 -3.161 -2.356 1.954 1.00 0.51 H new ATOM 0 HB1 ALA B 22 -5.355 -1.540 2.717 1.00 0.55 H new ATOM 0 HB2 ALA B 22 -4.268 -0.212 2.246 1.00 0.55 H new ATOM 0 HB3 ALA B 22 -5.580 -0.717 1.155 1.00 0.55 H new ATOM 384 N ILE B 23 -5.588 -3.140 -0.180 1.00 0.56 N ATOM 385 CA ILE B 23 -6.367 -4.283 -0.685 1.00 0.63 C ATOM 386 C ILE B 23 -5.444 -5.419 -1.151 1.00 0.56 C ATOM 387 O ILE B 23 -5.716 -6.586 -0.884 1.00 0.57 O ATOM 388 CB ILE B 23 -7.298 -3.864 -1.847 1.00 0.75 C ATOM 389 CG1 ILE B 23 -8.243 -2.741 -1.401 1.00 0.83 C ATOM 390 CG2 ILE B 23 -8.096 -5.053 -2.363 1.00 0.86 C ATOM 391 CD1 ILE B 23 -9.103 -3.099 -0.206 1.00 0.92 C ATOM 0 H ILE B 23 -5.805 -2.249 -0.626 1.00 0.56 H new ATOM 0 HA ILE B 23 -6.981 -4.640 0.142 1.00 0.63 H new ATOM 0 HB ILE B 23 -6.675 -3.494 -2.661 1.00 0.75 H new ATOM 0 HG12 ILE B 23 -7.652 -1.857 -1.159 1.00 0.83 H new ATOM 0 HG13 ILE B 23 -8.891 -2.473 -2.235 1.00 0.83 H new ATOM 0 HG21 ILE B 23 -8.742 -4.731 -3.179 1.00 0.86 H new ATOM 0 HG22 ILE B 23 -7.412 -5.821 -2.723 1.00 0.86 H new ATOM 0 HG23 ILE B 23 -8.706 -5.460 -1.556 1.00 0.86 H new ATOM 0 HD11 ILE B 23 -9.743 -2.254 0.048 1.00 0.92 H new ATOM 0 HD12 ILE B 23 -9.722 -3.963 -0.449 1.00 0.92 H new ATOM 0 HD13 ILE B 23 -8.464 -3.338 0.644 1.00 0.92 H new ATOM 403 N LEU B 24 -4.340 -5.078 -1.819 1.00 0.53 N ATOM 404 CA LEU B 24 -3.387 -6.094 -2.275 1.00 0.51 C ATOM 405 C LEU B 24 -2.841 -6.907 -1.093 1.00 0.46 C ATOM 406 O LEU B 24 -2.760 -8.130 -1.161 1.00 0.48 O ATOM 407 CB LEU B 24 -2.230 -5.451 -3.044 1.00 0.57 C ATOM 408 CG LEU B 24 -2.607 -4.846 -4.399 1.00 0.69 C ATOM 409 CD1 LEU B 24 -1.398 -4.184 -5.039 1.00 0.80 C ATOM 410 CD2 LEU B 24 -3.182 -5.912 -5.319 1.00 0.79 C ATOM 0 H LEU B 24 -4.085 -4.119 -2.054 1.00 0.53 H new ATOM 0 HA LEU B 24 -3.920 -6.769 -2.944 1.00 0.51 H new ATOM 0 HB2 LEU B 24 -1.792 -4.669 -2.424 1.00 0.57 H new ATOM 0 HB3 LEU B 24 -1.457 -6.203 -3.202 1.00 0.57 H new ATOM 0 HG LEU B 24 -3.371 -4.086 -4.237 1.00 0.69 H new ATOM 0 HD11 LEU B 24 -1.683 -3.759 -6.001 1.00 0.80 H new ATOM 0 HD12 LEU B 24 -1.029 -3.392 -4.387 1.00 0.80 H new ATOM 0 HD13 LEU B 24 -0.613 -4.926 -5.188 1.00 0.80 H new ATOM 0 HD21 LEU B 24 -3.444 -5.463 -6.277 1.00 0.79 H new ATOM 0 HD22 LEU B 24 -2.441 -6.695 -5.476 1.00 0.79 H new ATOM 0 HD23 LEU B 24 -4.074 -6.343 -4.864 1.00 0.79 H new ATOM 422 N VAL B 25 -2.478 -6.220 -0.012 1.00 0.46 N ATOM 423 CA VAL B 25 -1.954 -6.882 1.192 1.00 0.51 C ATOM 424 C VAL B 25 -3.084 -7.468 2.058 1.00 0.56 C ATOM 425 O VAL B 25 -2.985 -8.575 2.587 1.00 0.62 O ATOM 426 CB VAL B 25 -1.139 -5.882 2.043 1.00 0.59 C ATOM 427 CG1 VAL B 25 -0.714 -6.496 3.370 1.00 0.73 C ATOM 428 CG2 VAL B 25 0.071 -5.390 1.267 1.00 0.63 C ATOM 0 H VAL B 25 -2.535 -5.204 0.060 1.00 0.46 H new ATOM 0 HA VAL B 25 -1.313 -7.698 0.857 1.00 0.51 H new ATOM 0 HB VAL B 25 -1.782 -5.030 2.266 1.00 0.59 H new ATOM 0 HG11 VAL B 25 -0.143 -5.765 3.943 1.00 0.73 H new ATOM 0 HG12 VAL B 25 -1.599 -6.789 3.935 1.00 0.73 H new ATOM 0 HG13 VAL B 25 -0.096 -7.374 3.183 1.00 0.73 H new ATOM 0 HG21 VAL B 25 0.635 -4.687 1.880 1.00 0.63 H new ATOM 0 HG22 VAL B 25 0.707 -6.237 1.009 1.00 0.63 H new ATOM 0 HG23 VAL B 25 -0.259 -4.893 0.355 1.00 0.63 H new ATOM 438 N PHE B 26 -4.134 -6.682 2.210 1.00 0.59 N ATOM 439 CA PHE B 26 -5.306 -7.024 3.017 1.00 0.71 C ATOM 440 C PHE B 26 -6.102 -8.210 2.462 1.00 0.74 C ATOM 441 O PHE B 26 -6.463 -9.125 3.201 1.00 0.84 O ATOM 442 CB PHE B 26 -6.210 -5.785 3.098 1.00 0.75 C ATOM 443 CG PHE B 26 -5.746 -4.756 4.099 1.00 0.79 C ATOM 444 CD1 PHE B 26 -4.394 -4.579 4.362 1.00 0.77 C ATOM 445 CD2 PHE B 26 -6.660 -3.962 4.773 1.00 0.92 C ATOM 446 CE1 PHE B 26 -3.964 -3.638 5.275 1.00 0.85 C ATOM 447 CE2 PHE B 26 -6.235 -3.017 5.687 1.00 0.97 C ATOM 448 CZ PHE B 26 -4.886 -2.855 5.939 1.00 0.93 C ATOM 0 H PHE B 26 -4.204 -5.765 1.768 1.00 0.59 H new ATOM 0 HA PHE B 26 -4.954 -7.329 4.003 1.00 0.71 H new ATOM 0 HB2 PHE B 26 -6.264 -5.321 2.113 1.00 0.75 H new ATOM 0 HB3 PHE B 26 -7.221 -6.101 3.357 1.00 0.75 H new ATOM 0 HD1 PHE B 26 -3.668 -5.187 3.844 1.00 0.77 H new ATOM 0 HD2 PHE B 26 -7.716 -4.083 4.582 1.00 0.92 H new ATOM 0 HE1 PHE B 26 -2.909 -3.515 5.469 1.00 0.85 H new ATOM 0 HE2 PHE B 26 -6.958 -2.404 6.205 1.00 0.97 H new ATOM 0 HZ PHE B 26 -4.554 -2.117 6.654 1.00 0.93 H new