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 60:sc= 1.28 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.482 12.327 -4.749 1.00 0.68 N ATOM 214 CA ILE B 12 -6.979 11.089 -5.306 1.00 0.67 C ATOM 215 C ILE B 12 -5.851 10.077 -5.562 1.00 0.72 C ATOM 216 O ILE B 12 -6.003 8.886 -5.284 1.00 0.70 O ATOM 217 CB ILE B 12 -7.725 11.392 -6.617 1.00 0.66 C ATOM 218 CG1 ILE B 12 -8.951 12.275 -6.350 1.00 0.64 C ATOM 219 CG2 ILE B 12 -8.129 10.117 -7.307 1.00 0.73 C ATOM 220 CD1 ILE B 12 -9.955 11.662 -5.395 1.00 0.72 C ATOM 0 HA ILE B 12 -7.657 10.637 -4.582 1.00 0.67 H new ATOM 0 HB ILE B 12 -7.049 11.936 -7.276 1.00 0.66 H new ATOM 0 HG12 ILE B 12 -8.617 13.231 -5.946 1.00 0.64 H new ATOM 0 HG13 ILE B 12 -9.448 12.486 -7.297 1.00 0.64 H new ATOM 0 HG21 ILE B 12 -8.655 10.355 -8.232 1.00 0.73 H new ATOM 0 HG22 ILE B 12 -7.240 9.530 -7.536 1.00 0.73 H new ATOM 0 HG23 ILE B 12 -8.785 9.542 -6.654 1.00 0.73 H new ATOM 0 HD11 ILE B 12 -10.792 12.347 -5.258 1.00 0.72 H new ATOM 0 HD12 ILE B 12 -10.320 10.721 -5.806 1.00 0.72 H new ATOM 0 HD13 ILE B 12 -9.476 11.477 -4.433 1.00 0.72 H new ATOM 232 N ILE B 13 -4.722 10.558 -6.088 1.00 0.82 N ATOM 233 CA ILE B 13 -3.570 9.695 -6.383 1.00 0.91 C ATOM 234 C ILE B 13 -3.095 8.914 -5.139 1.00 0.92 C ATOM 235 O ILE B 13 -3.160 7.678 -5.125 1.00 0.90 O ATOM 236 CB ILE B 13 -2.399 10.510 -6.980 1.00 1.04 C ATOM 237 CG1 ILE B 13 -2.855 11.238 -8.249 1.00 1.04 C ATOM 238 CG2 ILE B 13 -1.213 9.604 -7.276 1.00 1.17 C ATOM 239 CD1 ILE B 13 -1.807 12.163 -8.832 1.00 1.20 C ATOM 0 H ILE B 13 -4.579 11.541 -6.319 1.00 0.82 H new ATOM 0 HA ILE B 13 -3.905 8.969 -7.124 1.00 0.91 H new ATOM 0 HB ILE B 13 -2.083 11.254 -6.249 1.00 1.04 H new ATOM 0 HG12 ILE B 13 -3.133 10.499 -9.001 1.00 1.04 H new ATOM 0 HG13 ILE B 13 -3.751 11.816 -8.023 1.00 1.04 H new ATOM 0 HG21 ILE B 13 -0.399 10.195 -7.695 1.00 1.17 H new ATOM 0 HG22 ILE B 13 -0.879 9.129 -6.354 1.00 1.17 H new ATOM 0 HG23 ILE B 13 -1.510 8.837 -7.991 1.00 1.17 H new ATOM 0 HD11 ILE B 13 -2.202 12.642 -9.728 1.00 1.20 H new ATOM 0 HD12 ILE B 13 -1.546 12.925 -8.098 1.00 1.20 H new ATOM 0 HD13 ILE B 13 -0.918 11.588 -9.091 1.00 1.20 H new ATOM 251 N PRO B 14 -2.626 9.596 -4.065 1.00 0.97 N ATOM 252 CA PRO B 14 -2.182 8.913 -2.844 1.00 1.01 C ATOM 253 C PRO B 14 -3.266 7.987 -2.291 1.00 0.90 C ATOM 254 O PRO B 14 -2.984 6.874 -1.854 1.00 0.90 O ATOM 255 CB PRO B 14 -1.890 10.052 -1.857 1.00 1.09 C ATOM 256 CG PRO B 14 -2.516 11.267 -2.453 1.00 1.06 C ATOM 257 CD PRO B 14 -2.498 11.054 -3.938 1.00 1.02 C ATOM 0 HA PRO B 14 -1.315 8.278 -3.026 1.00 1.01 H new ATOM 0 HB2 PRO B 14 -2.309 9.837 -0.874 1.00 1.09 H new ATOM 0 HB3 PRO B 14 -0.817 10.189 -1.723 1.00 1.09 H new ATOM 0 HG2 PRO B 14 -3.535 11.399 -2.090 1.00 1.06 H new ATOM 0 HG3 PRO B 14 -1.962 12.165 -2.181 1.00 1.06 H new ATOM 0 HD2 PRO B 14 -3.319 11.575 -4.430 1.00 1.02 H new ATOM 0 HD3 PRO B 14 -1.574 11.419 -4.387 1.00 1.02 H new ATOM 265 N CYS B 15 -4.513 8.454 -2.342 1.00 0.81 N ATOM 266 CA CYS B 15 -5.653 7.673 -1.866 1.00 0.71 C ATOM 267 C CYS B 15 -5.794 6.351 -2.633 1.00 0.64 C ATOM 268 O CYS B 15 -5.895 5.283 -2.023 1.00 0.63 O ATOM 269 CB CYS B 15 -6.940 8.489 -1.999 1.00 0.66 C ATOM 270 SG CYS B 15 -8.432 7.619 -1.468 1.00 0.62 S ATOM 0 H CYS B 15 -4.759 9.373 -2.710 1.00 0.81 H new ATOM 0 HA CYS B 15 -5.477 7.436 -0.817 1.00 0.71 H new ATOM 0 HB2 CYS B 15 -6.839 9.403 -1.413 1.00 0.66 H new ATOM 0 HB3 CYS B 15 -7.060 8.789 -3.040 1.00 0.66 H new ATOM 0 HG CYS B 15 -9.464 8.395 -1.618 1.00 0.62 H new ATOM 276 N VAL B 16 -5.803 6.413 -3.966 1.00 0.63 N ATOM 277 CA VAL B 16 -5.940 5.206 -4.767 1.00 0.62 C ATOM 278 C VAL B 16 -4.735 4.269 -4.626 1.00 0.69 C ATOM 279 O VAL B 16 -4.915 3.052 -4.566 1.00 0.67 O ATOM 280 CB VAL B 16 -6.212 5.503 -6.258 1.00 0.66 C ATOM 281 CG1 VAL B 16 -7.514 6.271 -6.424 1.00 0.61 C ATOM 282 CG2 VAL B 16 -5.062 6.254 -6.904 1.00 0.78 C ATOM 0 H VAL B 16 -5.718 7.276 -4.503 1.00 0.63 H new ATOM 0 HA VAL B 16 -6.815 4.696 -4.366 1.00 0.62 H new ATOM 0 HB VAL B 16 -6.304 4.545 -6.769 1.00 0.66 H new ATOM 0 HG11 VAL B 16 -7.687 6.470 -7.482 1.00 0.61 H new ATOM 0 HG12 VAL B 16 -8.339 5.679 -6.027 1.00 0.61 H new ATOM 0 HG13 VAL B 16 -7.451 7.215 -5.883 1.00 0.61 H new ATOM 0 HG21 VAL B 16 -5.294 6.443 -7.952 1.00 0.78 H new ATOM 0 HG22 VAL B 16 -4.912 7.203 -6.389 1.00 0.78 H new ATOM 0 HG23 VAL B 16 -4.153 5.656 -6.835 1.00 0.78 H new ATOM 292 N LEU B 17 -3.507 4.805 -4.555 1.00 0.79 N ATOM 293 CA LEU B 17 -2.346 3.933 -4.410 1.00 0.88 C ATOM 294 C LEU B 17 -2.316 3.265 -3.027 1.00 0.84 C ATOM 295 O LEU B 17 -2.057 2.067 -2.932 1.00 0.85 O ATOM 296 CB LEU B 17 -1.036 4.667 -4.731 1.00 1.02 C ATOM 297 CG LEU B 17 -0.791 5.984 -4.000 1.00 1.06 C ATOM 298 CD1 LEU B 17 -0.039 5.753 -2.702 1.00 1.11 C ATOM 299 CD2 LEU B 17 -0.032 6.945 -4.900 1.00 1.16 C ATOM 0 H LEU B 17 -3.301 5.803 -4.594 1.00 0.79 H new ATOM 0 HA LEU B 17 -2.442 3.135 -5.147 1.00 0.88 H new ATOM 0 HB2 LEU B 17 -0.207 3.995 -4.509 1.00 1.02 H new ATOM 0 HB3 LEU B 17 -1.010 4.863 -5.803 1.00 1.02 H new ATOM 0 HG LEU B 17 -1.755 6.427 -3.750 1.00 1.06 H new ATOM 0 HD11 LEU B 17 0.123 6.707 -2.201 1.00 1.11 H new ATOM 0 HD12 LEU B 17 -0.622 5.097 -2.055 1.00 1.11 H new ATOM 0 HD13 LEU B 17 0.923 5.288 -2.917 1.00 1.11 H new ATOM 0 HD21 LEU B 17 0.138 7.882 -4.370 1.00 1.16 H new ATOM 0 HD22 LEU B 17 0.926 6.505 -5.176 1.00 1.16 H new ATOM 0 HD23 LEU B 17 -0.615 7.138 -5.800 1.00 1.16 H new ATOM 311 N ILE B 18 -2.617 4.014 -1.954 1.00 0.84 N ATOM 312 CA ILE B 18 -2.637 3.409 -0.618 1.00 0.84 C ATOM 313 C ILE B 18 -3.780 2.397 -0.518 1.00 0.72 C ATOM 314 O ILE B 18 -3.627 1.342 0.095 1.00 0.73 O ATOM 315 CB ILE B 18 -2.701 4.443 0.540 1.00 0.91 C ATOM 316 CG1 ILE B 18 -3.985 5.271 0.516 1.00 0.85 C ATOM 317 CG2 ILE B 18 -1.484 5.354 0.511 1.00 1.04 C ATOM 318 CD1 ILE B 18 -5.102 4.660 1.329 1.00 0.81 C ATOM 0 H ILE B 18 -2.843 5.008 -1.983 1.00 0.84 H new ATOM 0 HA ILE B 18 -1.683 2.896 -0.495 1.00 0.84 H new ATOM 0 HB ILE B 18 -2.703 3.876 1.471 1.00 0.91 H new ATOM 0 HG12 ILE B 18 -3.772 6.270 0.896 1.00 0.85 H new ATOM 0 HG13 ILE B 18 -4.316 5.386 -0.516 1.00 0.85 H new ATOM 0 HG21 ILE B 18 -1.547 6.071 1.329 1.00 1.04 H new ATOM 0 HG22 ILE B 18 -0.579 4.756 0.621 1.00 1.04 H new ATOM 0 HG23 ILE B 18 -1.452 5.889 -0.438 1.00 1.04 H new ATOM 0 HD11 ILE B 18 -5.985 5.297 1.270 1.00 0.81 H new ATOM 0 HD12 ILE B 18 -5.340 3.672 0.935 1.00 0.81 H new ATOM 0 HD13 ILE B 18 -4.788 4.570 2.369 1.00 0.81 H new ATOM 330 N THR B 19 -4.916 2.706 -1.154 1.00 0.63 N ATOM 331 CA THR B 19 -6.060 1.794 -1.155 1.00 0.53 C ATOM 332 C THR B 19 -5.706 0.513 -1.911 1.00 0.51 C ATOM 333 O THR B 19 -5.942 -0.592 -1.423 1.00 0.49 O ATOM 334 CB THR B 19 -7.312 2.432 -1.801 1.00 0.48 C ATOM 335 OG1 THR B 19 -7.667 3.633 -1.104 1.00 0.50 O ATOM 336 CG2 THR B 19 -8.491 1.470 -1.781 1.00 0.47 C ATOM 0 H THR B 19 -5.065 3.573 -1.670 1.00 0.63 H new ATOM 0 HA THR B 19 -6.293 1.568 -0.114 1.00 0.53 H new ATOM 0 HB THR B 19 -7.071 2.666 -2.838 1.00 0.48 H new ATOM 0 HG1 THR B 19 -6.922 4.268 -1.146 1.00 0.50 H new ATOM 0 HG21 THR B 19 -9.357 1.946 -2.242 1.00 0.47 H new ATOM 0 HG22 THR B 19 -8.234 0.568 -2.337 1.00 0.47 H new ATOM 0 HG23 THR B 19 -8.728 1.206 -0.750 1.00 0.47 H new ATOM 344 N SER B 20 -5.112 0.676 -3.097 1.00 0.57 N ATOM 345 CA SER B 20 -4.695 -0.462 -3.920 1.00 0.62 C ATOM 346 C SER B 20 -3.706 -1.347 -3.160 1.00 0.65 C ATOM 347 O SER B 20 -3.884 -2.563 -3.076 1.00 0.63 O ATOM 348 CB SER B 20 -4.058 0.028 -5.225 1.00 0.75 C ATOM 349 OG SER B 20 -3.637 -1.056 -6.036 1.00 0.84 O ATOM 0 H SER B 20 -4.909 1.587 -3.509 1.00 0.57 H new ATOM 0 HA SER B 20 -5.581 -1.052 -4.156 1.00 0.62 H new ATOM 0 HB2 SER B 20 -4.775 0.638 -5.775 1.00 0.75 H new ATOM 0 HB3 SER B 20 -3.204 0.667 -4.997 1.00 0.75 H new ATOM 0 HG SER B 20 -3.237 -0.711 -6.861 1.00 0.84 H new ATOM 355 N LEU B 21 -2.675 -0.724 -2.585 1.00 0.73 N ATOM 356 CA LEU B 21 -1.673 -1.452 -1.810 1.00 0.79 C ATOM 357 C LEU B 21 -2.312 -2.161 -0.614 1.00 0.70 C ATOM 358 O LEU B 21 -2.034 -3.339 -0.360 1.00 0.70 O ATOM 359 CB LEU B 21 -0.569 -0.503 -1.333 1.00 0.91 C ATOM 360 CG LEU B 21 0.628 -0.348 -2.280 1.00 1.05 C ATOM 361 CD1 LEU B 21 0.178 0.034 -3.683 1.00 1.06 C ATOM 362 CD2 LEU B 21 1.595 0.690 -1.733 1.00 1.19 C ATOM 0 H LEU B 21 -2.514 0.282 -2.642 1.00 0.73 H new ATOM 0 HA LEU B 21 -1.231 -2.208 -2.460 1.00 0.79 H new ATOM 0 HB2 LEU B 21 -1.007 0.481 -1.167 1.00 0.91 H new ATOM 0 HB3 LEU B 21 -0.203 -0.856 -0.369 1.00 0.91 H new ATOM 0 HG LEU B 21 1.136 -1.310 -2.344 1.00 1.05 H new ATOM 0 HD11 LEU B 21 1.050 0.136 -4.329 1.00 1.06 H new ATOM 0 HD12 LEU B 21 -0.478 -0.741 -4.078 1.00 1.06 H new ATOM 0 HD13 LEU B 21 -0.360 0.981 -3.647 1.00 1.06 H new ATOM 0 HD21 LEU B 21 2.441 0.793 -2.412 1.00 1.19 H new ATOM 0 HD22 LEU B 21 1.085 1.649 -1.641 1.00 1.19 H new ATOM 0 HD23 LEU B 21 1.953 0.373 -0.753 1.00 1.19 H new ATOM 374 N ALA B 22 -3.183 -1.450 0.110 1.00 0.65 N ATOM 375 CA ALA B 22 -3.861 -2.042 1.259 1.00 0.62 C ATOM 376 C ALA B 22 -4.648 -3.273 0.844 1.00 0.52 C ATOM 377 O ALA B 22 -4.412 -4.345 1.362 1.00 0.52 O ATOM 378 CB ALA B 22 -4.778 -1.046 1.950 1.00 0.64 C ATOM 0 H ALA B 22 -3.430 -0.478 -0.078 1.00 0.65 H new ATOM 0 HA ALA B 22 -3.089 -2.336 1.971 1.00 0.62 H new ATOM 0 HB1 ALA B 22 -5.263 -1.527 2.800 1.00 0.64 H new ATOM 0 HB2 ALA B 22 -4.193 -0.195 2.300 1.00 0.64 H new ATOM 0 HB3 ALA B 22 -5.536 -0.701 1.247 1.00 0.64 H new ATOM 384 N ILE B 23 -5.557 -3.121 -0.114 1.00 0.46 N ATOM 385 CA ILE B 23 -6.355 -4.255 -0.603 1.00 0.43 C ATOM 386 C ILE B 23 -5.446 -5.383 -1.106 1.00 0.46 C ATOM 387 O ILE B 23 -5.734 -6.552 -0.883 1.00 0.46 O ATOM 388 CB ILE B 23 -7.326 -3.823 -1.730 1.00 0.46 C ATOM 389 CG1 ILE B 23 -8.219 -2.669 -1.258 1.00 0.45 C ATOM 390 CG2 ILE B 23 -8.182 -4.998 -2.189 1.00 0.53 C ATOM 391 CD1 ILE B 23 -9.054 -2.995 -0.036 1.00 0.50 C ATOM 0 H ILE B 23 -5.763 -2.232 -0.569 1.00 0.46 H new ATOM 0 HA ILE B 23 -6.946 -4.620 0.237 1.00 0.43 H new ATOM 0 HB ILE B 23 -6.730 -3.481 -2.576 1.00 0.46 H new ATOM 0 HG12 ILE B 23 -7.592 -1.805 -1.037 1.00 0.45 H new ATOM 0 HG13 ILE B 23 -8.883 -2.381 -2.073 1.00 0.45 H new ATOM 0 HG21 ILE B 23 -8.856 -4.670 -2.981 1.00 0.53 H new ATOM 0 HG22 ILE B 23 -7.538 -5.792 -2.567 1.00 0.53 H new ATOM 0 HG23 ILE B 23 -8.766 -5.373 -1.348 1.00 0.53 H new ATOM 0 HD11 ILE B 23 -9.657 -2.128 0.234 1.00 0.50 H new ATOM 0 HD12 ILE B 23 -9.709 -3.838 -0.257 1.00 0.50 H new ATOM 0 HD13 ILE B 23 -8.398 -3.254 0.795 1.00 0.50 H new ATOM 403 N LEU B 24 -4.338 -5.033 -1.757 1.00 0.53 N ATOM 404 CA LEU B 24 -3.392 -6.039 -2.245 1.00 0.61 C ATOM 405 C LEU B 24 -2.865 -6.878 -1.066 1.00 0.59 C ATOM 406 O LEU B 24 -2.832 -8.108 -1.128 1.00 0.60 O ATOM 407 CB LEU B 24 -2.233 -5.352 -2.988 1.00 0.74 C ATOM 408 CG LEU B 24 -1.430 -6.228 -3.964 1.00 0.86 C ATOM 409 CD1 LEU B 24 -0.509 -7.188 -3.225 1.00 0.91 C ATOM 410 CD2 LEU B 24 -2.365 -6.995 -4.887 1.00 0.95 C ATOM 0 H LEU B 24 -4.073 -4.069 -1.958 1.00 0.53 H new ATOM 0 HA LEU B 24 -3.901 -6.705 -2.942 1.00 0.61 H new ATOM 0 HB2 LEU B 24 -2.637 -4.505 -3.543 1.00 0.74 H new ATOM 0 HB3 LEU B 24 -1.544 -4.948 -2.246 1.00 0.74 H new ATOM 0 HG LEU B 24 -0.807 -5.566 -4.566 1.00 0.86 H new ATOM 0 HD11 LEU B 24 0.043 -7.791 -3.946 1.00 0.91 H new ATOM 0 HD12 LEU B 24 0.193 -6.621 -2.614 1.00 0.91 H new ATOM 0 HD13 LEU B 24 -1.102 -7.841 -2.585 1.00 0.91 H new ATOM 0 HD21 LEU B 24 -1.779 -7.609 -5.570 1.00 0.95 H new ATOM 0 HD22 LEU B 24 -3.018 -7.635 -4.293 1.00 0.95 H new ATOM 0 HD23 LEU B 24 -2.969 -6.291 -5.459 1.00 0.95 H new ATOM 422 N VAL B 25 -2.472 -6.199 0.011 1.00 0.59 N ATOM 423 CA VAL B 25 -1.967 -6.872 1.216 1.00 0.61 C ATOM 424 C VAL B 25 -3.111 -7.487 2.043 1.00 0.53 C ATOM 425 O VAL B 25 -3.029 -8.624 2.506 1.00 0.54 O ATOM 426 CB VAL B 25 -1.187 -5.876 2.103 1.00 0.72 C ATOM 427 CG1 VAL B 25 -0.786 -6.509 3.429 1.00 0.79 C ATOM 428 CG2 VAL B 25 0.036 -5.356 1.367 1.00 0.84 C ATOM 0 H VAL B 25 -2.492 -5.181 0.078 1.00 0.59 H new ATOM 0 HA VAL B 25 -1.305 -7.672 0.885 1.00 0.61 H new ATOM 0 HB VAL B 25 -1.846 -5.036 2.323 1.00 0.72 H new ATOM 0 HG11 VAL B 25 -0.239 -5.782 4.029 1.00 0.79 H new ATOM 0 HG12 VAL B 25 -1.680 -6.824 3.967 1.00 0.79 H new ATOM 0 HG13 VAL B 25 -0.151 -7.375 3.242 1.00 0.79 H new ATOM 0 HG21 VAL B 25 0.574 -4.656 2.005 1.00 0.84 H new ATOM 0 HG22 VAL B 25 0.689 -6.190 1.112 1.00 0.84 H new ATOM 0 HG23 VAL B 25 -0.277 -4.848 0.455 1.00 0.84 H new ATOM 438 N PHE B 26 -4.159 -6.698 2.226 1.00 0.50 N ATOM 439 CA PHE B 26 -5.347 -7.075 2.996 1.00 0.50 C ATOM 440 C PHE B 26 -6.100 -8.254 2.372 1.00 0.47 C ATOM 441 O PHE B 26 -6.410 -9.235 3.045 1.00 0.53 O ATOM 442 CB PHE B 26 -6.276 -5.853 3.083 1.00 0.53 C ATOM 443 CG PHE B 26 -5.827 -4.800 4.069 1.00 0.63 C ATOM 444 CD1 PHE B 26 -4.486 -4.664 4.407 1.00 0.70 C ATOM 445 CD2 PHE B 26 -6.747 -3.948 4.661 1.00 0.73 C ATOM 446 CE1 PHE B 26 -4.074 -3.704 5.309 1.00 0.83 C ATOM 447 CE2 PHE B 26 -6.338 -2.987 5.566 1.00 0.85 C ATOM 448 CZ PHE B 26 -5.001 -2.864 5.890 1.00 0.88 C ATOM 0 H PHE B 26 -4.214 -5.757 1.837 1.00 0.50 H new ATOM 0 HA PHE B 26 -5.025 -7.394 3.987 1.00 0.50 H new ATOM 0 HB2 PHE B 26 -6.354 -5.399 2.095 1.00 0.53 H new ATOM 0 HB3 PHE B 26 -7.275 -6.190 3.359 1.00 0.53 H new ATOM 0 HD1 PHE B 26 -3.755 -5.319 3.957 1.00 0.70 H new ATOM 0 HD2 PHE B 26 -7.794 -4.036 4.412 1.00 0.73 H new ATOM 0 HE1 PHE B 26 -3.028 -3.611 5.559 1.00 0.83 H new ATOM 0 HE2 PHE B 26 -7.065 -2.331 6.021 1.00 0.85 H new ATOM 0 HZ PHE B 26 -4.682 -2.112 6.597 1.00 0.88 H new