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 62:sc= 1.29 USER MOD Single : B 20 SER OG : rot 90:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.548 12.295 -4.832 1.00 0.62 N ATOM 214 CA ILE B 12 -7.002 11.001 -5.338 1.00 0.62 C ATOM 215 C ILE B 12 -5.835 10.027 -5.603 1.00 0.55 C ATOM 216 O ILE B 12 -5.987 8.816 -5.432 1.00 0.56 O ATOM 217 CB ILE B 12 -7.849 11.173 -6.626 1.00 0.65 C ATOM 218 CG1 ILE B 12 -8.399 9.825 -7.104 1.00 0.71 C ATOM 219 CG2 ILE B 12 -7.035 11.839 -7.729 1.00 0.61 C ATOM 220 CD1 ILE B 12 -9.365 9.183 -6.130 1.00 0.81 C ATOM 0 HA ILE B 12 -7.623 10.566 -4.555 1.00 0.62 H new ATOM 0 HB ILE B 12 -8.692 11.820 -6.386 1.00 0.65 H new ATOM 0 HG12 ILE B 12 -8.901 9.966 -8.061 1.00 0.71 H new ATOM 0 HG13 ILE B 12 -7.566 9.144 -7.279 1.00 0.71 H new ATOM 0 HG21 ILE B 12 -7.652 11.948 -8.621 1.00 0.61 H new ATOM 0 HG22 ILE B 12 -6.704 12.822 -7.394 1.00 0.61 H new ATOM 0 HG23 ILE B 12 -6.166 11.224 -7.962 1.00 0.61 H new ATOM 0 HD11 ILE B 12 -9.713 8.233 -6.535 1.00 0.81 H new ATOM 0 HD12 ILE B 12 -8.861 9.009 -5.179 1.00 0.81 H new ATOM 0 HD13 ILE B 12 -10.217 9.844 -5.974 1.00 0.81 H new ATOM 232 N ILE B 13 -4.679 10.552 -6.020 1.00 0.51 N ATOM 233 CA ILE B 13 -3.509 9.710 -6.312 1.00 0.48 C ATOM 234 C ILE B 13 -3.049 8.900 -5.081 1.00 0.49 C ATOM 235 O ILE B 13 -3.122 7.668 -5.095 1.00 0.49 O ATOM 236 CB ILE B 13 -2.334 10.545 -6.876 1.00 0.48 C ATOM 237 CG1 ILE B 13 -2.764 11.252 -8.166 1.00 0.49 C ATOM 238 CG2 ILE B 13 -1.119 9.662 -7.126 1.00 0.52 C ATOM 239 CD1 ILE B 13 -1.700 12.156 -8.753 1.00 0.52 C ATOM 0 H ILE B 13 -4.526 11.550 -6.163 1.00 0.51 H new ATOM 0 HA ILE B 13 -3.825 9.000 -7.076 1.00 0.48 H new ATOM 0 HB ILE B 13 -2.057 11.300 -6.140 1.00 0.48 H new ATOM 0 HG12 ILE B 13 -3.038 10.501 -8.907 1.00 0.49 H new ATOM 0 HG13 ILE B 13 -3.658 11.842 -7.965 1.00 0.49 H new ATOM 0 HG21 ILE B 13 -0.304 10.268 -7.522 1.00 0.52 H new ATOM 0 HG22 ILE B 13 -0.806 9.200 -6.190 1.00 0.52 H new ATOM 0 HG23 ILE B 13 -1.376 8.885 -7.845 1.00 0.52 H new ATOM 0 HD11 ILE B 13 -2.079 12.620 -9.664 1.00 0.52 H new ATOM 0 HD12 ILE B 13 -1.442 12.931 -8.031 1.00 0.52 H new ATOM 0 HD13 ILE B 13 -0.812 11.569 -8.988 1.00 0.52 H new ATOM 251 N PRO B 14 -2.591 9.553 -3.986 1.00 0.54 N ATOM 252 CA PRO B 14 -2.163 8.832 -2.781 1.00 0.58 C ATOM 253 C PRO B 14 -3.272 7.922 -2.250 1.00 0.58 C ATOM 254 O PRO B 14 -3.012 6.811 -1.796 1.00 0.59 O ATOM 255 CB PRO B 14 -1.844 9.944 -1.770 1.00 0.66 C ATOM 256 CG PRO B 14 -2.469 11.178 -2.327 1.00 0.65 C ATOM 257 CD PRO B 14 -2.458 11.008 -3.817 1.00 0.57 C ATOM 0 HA PRO B 14 -1.312 8.179 -2.975 1.00 0.58 H new ATOM 0 HB2 PRO B 14 -2.249 9.708 -0.786 1.00 0.66 H new ATOM 0 HB3 PRO B 14 -0.768 10.069 -1.650 1.00 0.66 H new ATOM 0 HG2 PRO B 14 -3.486 11.302 -1.956 1.00 0.65 H new ATOM 0 HG3 PRO B 14 -1.911 12.066 -2.031 1.00 0.65 H new ATOM 0 HD2 PRO B 14 -3.279 11.546 -4.290 1.00 0.57 H new ATOM 0 HD3 PRO B 14 -1.535 11.383 -4.259 1.00 0.57 H new ATOM 265 N CYS B 15 -4.515 8.400 -2.336 1.00 0.59 N ATOM 266 CA CYS B 15 -5.673 7.631 -1.884 1.00 0.62 C ATOM 267 C CYS B 15 -5.817 6.315 -2.656 1.00 0.57 C ATOM 268 O CYS B 15 -5.904 5.247 -2.049 1.00 0.58 O ATOM 269 CB CYS B 15 -6.953 8.457 -2.033 1.00 0.68 C ATOM 270 SG CYS B 15 -8.466 7.556 -1.618 1.00 0.78 S ATOM 0 H CYS B 15 -4.744 9.318 -2.716 1.00 0.59 H new ATOM 0 HA CYS B 15 -5.514 7.392 -0.833 1.00 0.62 H new ATOM 0 HB2 CYS B 15 -6.881 9.338 -1.395 1.00 0.68 H new ATOM 0 HB3 CYS B 15 -7.025 8.813 -3.061 1.00 0.68 H new ATOM 0 HG CYS B 15 -9.493 8.338 -1.773 1.00 0.78 H new ATOM 276 N VAL B 16 -5.842 6.385 -3.992 1.00 0.54 N ATOM 277 CA VAL B 16 -5.980 5.175 -4.804 1.00 0.53 C ATOM 278 C VAL B 16 -4.766 4.247 -4.643 1.00 0.50 C ATOM 279 O VAL B 16 -4.927 3.029 -4.541 1.00 0.51 O ATOM 280 CB VAL B 16 -6.241 5.487 -6.301 1.00 0.56 C ATOM 281 CG1 VAL B 16 -5.050 6.160 -6.955 1.00 0.55 C ATOM 282 CG2 VAL B 16 -6.624 4.222 -7.057 1.00 0.60 C ATOM 0 H VAL B 16 -5.770 7.252 -4.525 1.00 0.54 H new ATOM 0 HA VAL B 16 -6.861 4.654 -4.428 1.00 0.53 H new ATOM 0 HB VAL B 16 -7.076 6.186 -6.345 1.00 0.56 H new ATOM 0 HG11 VAL B 16 -5.275 6.361 -8.002 1.00 0.55 H new ATOM 0 HG12 VAL B 16 -4.836 7.099 -6.444 1.00 0.55 H new ATOM 0 HG13 VAL B 16 -4.181 5.505 -6.890 1.00 0.55 H new ATOM 0 HG21 VAL B 16 -6.802 4.464 -8.105 1.00 0.60 H new ATOM 0 HG22 VAL B 16 -5.814 3.496 -6.985 1.00 0.60 H new ATOM 0 HG23 VAL B 16 -7.530 3.799 -6.623 1.00 0.60 H new ATOM 292 N LEU B 17 -3.557 4.817 -4.595 1.00 0.50 N ATOM 293 CA LEU B 17 -2.344 4.016 -4.419 1.00 0.51 C ATOM 294 C LEU B 17 -2.353 3.288 -3.071 1.00 0.52 C ATOM 295 O LEU B 17 -2.172 2.072 -3.018 1.00 0.53 O ATOM 296 CB LEU B 17 -1.087 4.885 -4.537 1.00 0.55 C ATOM 297 CG LEU B 17 -0.503 5.006 -5.950 1.00 0.59 C ATOM 298 CD1 LEU B 17 -0.193 3.628 -6.511 1.00 0.63 C ATOM 299 CD2 LEU B 17 -1.450 5.757 -6.871 1.00 0.57 C ATOM 0 H LEU B 17 -3.394 5.821 -4.675 1.00 0.50 H new ATOM 0 HA LEU B 17 -2.327 3.271 -5.215 1.00 0.51 H new ATOM 0 HB2 LEU B 17 -1.321 5.885 -4.172 1.00 0.55 H new ATOM 0 HB3 LEU B 17 -0.320 4.477 -3.879 1.00 0.55 H new ATOM 0 HG LEU B 17 0.424 5.576 -5.887 1.00 0.59 H new ATOM 0 HD11 LEU B 17 0.221 3.728 -7.514 1.00 0.63 H new ATOM 0 HD12 LEU B 17 0.531 3.128 -5.868 1.00 0.63 H new ATOM 0 HD13 LEU B 17 -1.109 3.038 -6.554 1.00 0.63 H new ATOM 0 HD21 LEU B 17 -1.010 5.828 -7.866 1.00 0.57 H new ATOM 0 HD22 LEU B 17 -2.399 5.224 -6.931 1.00 0.57 H new ATOM 0 HD23 LEU B 17 -1.621 6.759 -6.478 1.00 0.57 H new ATOM 311 N ILE B 18 -2.586 4.030 -1.987 1.00 0.54 N ATOM 312 CA ILE B 18 -2.635 3.436 -0.651 1.00 0.58 C ATOM 313 C ILE B 18 -3.750 2.393 -0.558 1.00 0.56 C ATOM 314 O ILE B 18 -3.539 1.295 -0.040 1.00 0.58 O ATOM 315 CB ILE B 18 -2.825 4.507 0.444 1.00 0.64 C ATOM 316 CG1 ILE B 18 -1.572 5.381 0.527 1.00 0.69 C ATOM 317 CG2 ILE B 18 -3.120 3.861 1.794 1.00 0.71 C ATOM 318 CD1 ILE B 18 -1.665 6.476 1.561 1.00 0.79 C ATOM 0 H ILE B 18 -2.743 5.038 -2.008 1.00 0.54 H new ATOM 0 HA ILE B 18 -1.676 2.946 -0.483 1.00 0.58 H new ATOM 0 HB ILE B 18 -3.680 5.130 0.182 1.00 0.64 H new ATOM 0 HG12 ILE B 18 -0.713 4.749 0.755 1.00 0.69 H new ATOM 0 HG13 ILE B 18 -1.387 5.830 -0.449 1.00 0.69 H new ATOM 0 HG21 ILE B 18 -3.250 4.637 2.548 1.00 0.71 H new ATOM 0 HG22 ILE B 18 -4.032 3.269 1.722 1.00 0.71 H new ATOM 0 HG23 ILE B 18 -2.289 3.215 2.077 1.00 0.71 H new ATOM 0 HD11 ILE B 18 -0.741 7.054 1.563 1.00 0.79 H new ATOM 0 HD12 ILE B 18 -2.503 7.131 1.323 1.00 0.79 H new ATOM 0 HD13 ILE B 18 -1.819 6.035 2.546 1.00 0.79 H new ATOM 330 N THR B 19 -4.930 2.730 -1.084 1.00 0.55 N ATOM 331 CA THR B 19 -6.067 1.803 -1.074 1.00 0.56 C ATOM 332 C THR B 19 -5.727 0.518 -1.835 1.00 0.52 C ATOM 333 O THR B 19 -5.965 -0.586 -1.342 1.00 0.53 O ATOM 334 CB THR B 19 -7.331 2.439 -1.697 1.00 0.59 C ATOM 335 OG1 THR B 19 -7.661 3.652 -1.012 1.00 0.62 O ATOM 336 CG2 THR B 19 -8.516 1.485 -1.630 1.00 0.65 C ATOM 0 H THR B 19 -5.124 3.632 -1.520 1.00 0.55 H new ATOM 0 HA THR B 19 -6.274 1.568 -0.030 1.00 0.56 H new ATOM 0 HB THR B 19 -7.115 2.654 -2.743 1.00 0.59 H new ATOM 0 HG1 THR B 19 -6.924 4.291 -1.105 1.00 0.62 H new ATOM 0 HG21 THR B 19 -9.391 1.959 -2.075 1.00 0.65 H new ATOM 0 HG22 THR B 19 -8.280 0.572 -2.177 1.00 0.65 H new ATOM 0 HG23 THR B 19 -8.727 1.239 -0.589 1.00 0.65 H new ATOM 344 N SER B 20 -5.149 0.673 -3.029 1.00 0.52 N ATOM 345 CA SER B 20 -4.757 -0.474 -3.854 1.00 0.53 C ATOM 346 C SER B 20 -3.741 -1.344 -3.121 1.00 0.52 C ATOM 347 O SER B 20 -3.921 -2.558 -3.007 1.00 0.53 O ATOM 348 CB SER B 20 -4.162 -0.007 -5.185 1.00 0.55 C ATOM 349 OG SER B 20 -5.088 0.782 -5.912 1.00 0.58 O ATOM 0 H SER B 20 -4.942 1.580 -3.446 1.00 0.52 H new ATOM 0 HA SER B 20 -5.653 -1.062 -4.052 1.00 0.53 H new ATOM 0 HB2 SER B 20 -3.256 0.570 -4.999 1.00 0.55 H new ATOM 0 HB3 SER B 20 -3.872 -0.873 -5.780 1.00 0.55 H new ATOM 0 HG SER B 20 -4.983 1.724 -5.662 1.00 0.58 H new ATOM 355 N LEU B 21 -2.683 -0.715 -2.604 1.00 0.54 N ATOM 356 CA LEU B 21 -1.652 -1.437 -1.860 1.00 0.57 C ATOM 357 C LEU B 21 -2.259 -2.151 -0.649 1.00 0.54 C ATOM 358 O LEU B 21 -1.972 -3.330 -0.405 1.00 0.54 O ATOM 359 CB LEU B 21 -0.542 -0.483 -1.410 1.00 0.63 C ATOM 360 CG LEU B 21 0.625 -0.312 -2.392 1.00 0.69 C ATOM 361 CD1 LEU B 21 0.131 0.100 -3.772 1.00 0.67 C ATOM 362 CD2 LEU B 21 1.613 0.712 -1.858 1.00 0.76 C ATOM 0 H LEU B 21 -2.519 0.288 -2.687 1.00 0.54 H new ATOM 0 HA LEU B 21 -1.218 -2.186 -2.523 1.00 0.57 H new ATOM 0 HB2 LEU B 21 -0.983 0.496 -1.224 1.00 0.63 H new ATOM 0 HB3 LEU B 21 -0.144 -0.840 -0.460 1.00 0.63 H new ATOM 0 HG LEU B 21 1.127 -1.274 -2.490 1.00 0.69 H new ATOM 0 HD11 LEU B 21 0.982 0.213 -4.444 1.00 0.67 H new ATOM 0 HD12 LEU B 21 -0.540 -0.665 -4.162 1.00 0.67 H new ATOM 0 HD13 LEU B 21 -0.402 1.048 -3.700 1.00 0.67 H new ATOM 0 HD21 LEU B 21 2.437 0.825 -2.563 1.00 0.76 H new ATOM 0 HD22 LEU B 21 1.110 1.671 -1.731 1.00 0.76 H new ATOM 0 HD23 LEU B 21 2.002 0.376 -0.897 1.00 0.76 H new ATOM 374 N ALA B 22 -3.119 -1.446 0.094 1.00 0.54 N ATOM 375 CA ALA B 22 -3.771 -2.043 1.253 1.00 0.54 C ATOM 376 C ALA B 22 -4.584 -3.253 0.835 1.00 0.51 C ATOM 377 O ALA B 22 -4.358 -4.328 1.337 1.00 0.52 O ATOM 378 CB ALA B 22 -4.658 -1.047 1.983 1.00 0.58 C ATOM 0 H ALA B 22 -3.374 -0.475 -0.087 1.00 0.54 H new ATOM 0 HA ALA B 22 -2.986 -2.354 1.942 1.00 0.54 H new ATOM 0 HB1 ALA B 22 -5.124 -1.534 2.840 1.00 0.58 H new ATOM 0 HB2 ALA B 22 -4.055 -0.207 2.327 1.00 0.58 H new ATOM 0 HB3 ALA B 22 -5.432 -0.685 1.306 1.00 0.58 H new ATOM 384 N ILE B 23 -5.504 -3.074 -0.110 1.00 0.50 N ATOM 385 CA ILE B 23 -6.332 -4.184 -0.608 1.00 0.50 C ATOM 386 C ILE B 23 -5.462 -5.367 -1.058 1.00 0.51 C ATOM 387 O ILE B 23 -5.781 -6.521 -0.770 1.00 0.52 O ATOM 388 CB ILE B 23 -7.225 -3.722 -1.786 1.00 0.53 C ATOM 389 CG1 ILE B 23 -8.275 -2.723 -1.294 1.00 0.55 C ATOM 390 CG2 ILE B 23 -7.890 -4.910 -2.472 1.00 0.57 C ATOM 391 CD1 ILE B 23 -9.149 -2.162 -2.399 1.00 0.60 C ATOM 0 H ILE B 23 -5.699 -2.174 -0.549 1.00 0.50 H new ATOM 0 HA ILE B 23 -6.968 -4.509 0.215 1.00 0.50 H new ATOM 0 HB ILE B 23 -6.590 -3.228 -2.521 1.00 0.53 H new ATOM 0 HG12 ILE B 23 -8.909 -3.211 -0.554 1.00 0.55 H new ATOM 0 HG13 ILE B 23 -7.771 -1.899 -0.788 1.00 0.55 H new ATOM 0 HG21 ILE B 23 -8.510 -4.555 -3.295 1.00 0.57 H new ATOM 0 HG22 ILE B 23 -7.124 -5.582 -2.859 1.00 0.57 H new ATOM 0 HG23 ILE B 23 -8.512 -5.444 -1.753 1.00 0.57 H new ATOM 0 HD11 ILE B 23 -9.868 -1.462 -1.974 1.00 0.60 H new ATOM 0 HD12 ILE B 23 -8.526 -1.644 -3.128 1.00 0.60 H new ATOM 0 HD13 ILE B 23 -9.682 -2.976 -2.890 1.00 0.60 H new ATOM 403 N LEU B 24 -4.357 -5.068 -1.743 1.00 0.52 N ATOM 404 CA LEU B 24 -3.432 -6.104 -2.207 1.00 0.56 C ATOM 405 C LEU B 24 -2.887 -6.912 -1.020 1.00 0.56 C ATOM 406 O LEU B 24 -2.872 -8.143 -1.046 1.00 0.58 O ATOM 407 CB LEU B 24 -2.276 -5.468 -2.984 1.00 0.61 C ATOM 408 CG LEU B 24 -1.276 -6.450 -3.599 1.00 0.70 C ATOM 409 CD1 LEU B 24 -1.953 -7.309 -4.656 1.00 0.76 C ATOM 410 CD2 LEU B 24 -0.093 -5.701 -4.195 1.00 0.78 C ATOM 0 H LEU B 24 -4.081 -4.117 -1.989 1.00 0.52 H new ATOM 0 HA LEU B 24 -3.974 -6.781 -2.867 1.00 0.56 H new ATOM 0 HB2 LEU B 24 -2.692 -4.853 -3.782 1.00 0.61 H new ATOM 0 HB3 LEU B 24 -1.736 -4.798 -2.314 1.00 0.61 H new ATOM 0 HG LEU B 24 -0.906 -7.105 -2.810 1.00 0.70 H new ATOM 0 HD11 LEU B 24 -1.227 -8.001 -5.082 1.00 0.76 H new ATOM 0 HD12 LEU B 24 -2.767 -7.873 -4.200 1.00 0.76 H new ATOM 0 HD13 LEU B 24 -2.351 -6.670 -5.444 1.00 0.76 H new ATOM 0 HD21 LEU B 24 0.608 -6.414 -4.628 1.00 0.78 H new ATOM 0 HD22 LEU B 24 -0.446 -5.022 -4.971 1.00 0.78 H new ATOM 0 HD23 LEU B 24 0.407 -5.129 -3.413 1.00 0.78 H new ATOM 422 N VAL B 25 -2.454 -6.205 0.024 1.00 0.55 N ATOM 423 CA VAL B 25 -1.930 -6.853 1.233 1.00 0.57 C ATOM 424 C VAL B 25 -3.069 -7.416 2.101 1.00 0.54 C ATOM 425 O VAL B 25 -2.938 -8.465 2.732 1.00 0.56 O ATOM 426 CB VAL B 25 -1.102 -5.858 2.077 1.00 0.63 C ATOM 427 CG1 VAL B 25 -0.534 -6.529 3.321 1.00 0.68 C ATOM 428 CG2 VAL B 25 0.008 -5.251 1.237 1.00 0.69 C ATOM 0 H VAL B 25 -2.454 -5.186 0.060 1.00 0.55 H new ATOM 0 HA VAL B 25 -1.290 -7.673 0.906 1.00 0.57 H new ATOM 0 HB VAL B 25 -1.765 -5.058 2.407 1.00 0.63 H new ATOM 0 HG11 VAL B 25 0.043 -5.804 3.894 1.00 0.68 H new ATOM 0 HG12 VAL B 25 -1.351 -6.909 3.935 1.00 0.68 H new ATOM 0 HG13 VAL B 25 0.112 -7.355 3.026 1.00 0.68 H new ATOM 0 HG21 VAL B 25 0.583 -4.552 1.844 1.00 0.69 H new ATOM 0 HG22 VAL B 25 0.664 -6.042 0.875 1.00 0.69 H new ATOM 0 HG23 VAL B 25 -0.426 -4.722 0.388 1.00 0.69 H new ATOM 438 N PHE B 26 -4.175 -6.684 2.126 1.00 0.50 N ATOM 439 CA PHE B 26 -5.356 -7.024 2.890 1.00 0.50 C ATOM 440 C PHE B 26 -6.208 -8.067 2.168 1.00 0.48 C ATOM 441 O PHE B 26 -5.704 -9.076 1.678 1.00 0.50 O ATOM 442 CB PHE B 26 -6.180 -5.740 3.105 1.00 0.51 C ATOM 443 CG PHE B 26 -5.644 -4.812 4.168 1.00 0.56 C ATOM 444 CD1 PHE B 26 -4.278 -4.694 4.396 1.00 0.61 C ATOM 445 CD2 PHE B 26 -6.509 -4.047 4.934 1.00 0.64 C ATOM 446 CE1 PHE B 26 -3.791 -3.839 5.364 1.00 0.69 C ATOM 447 CE2 PHE B 26 -6.026 -3.190 5.905 1.00 0.71 C ATOM 448 CZ PHE B 26 -4.666 -3.087 6.121 1.00 0.72 C ATOM 0 H PHE B 26 -4.272 -5.816 1.600 1.00 0.50 H new ATOM 0 HA PHE B 26 -5.050 -7.452 3.845 1.00 0.50 H new ATOM 0 HB2 PHE B 26 -6.232 -5.197 2.161 1.00 0.51 H new ATOM 0 HB3 PHE B 26 -7.200 -6.020 3.368 1.00 0.51 H new ATOM 0 HD1 PHE B 26 -3.588 -5.280 3.807 1.00 0.61 H new ATOM 0 HD2 PHE B 26 -7.574 -4.121 4.770 1.00 0.64 H new ATOM 0 HE1 PHE B 26 -2.727 -3.759 5.529 1.00 0.69 H new ATOM 0 HE2 PHE B 26 -6.712 -2.601 6.495 1.00 0.71 H new ATOM 0 HZ PHE B 26 -4.288 -2.419 6.881 1.00 0.72 H new