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 99:sc= 1.23 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.499 12.304 -4.718 1.00 0.41 N ATOM 214 CA ILE B 12 -6.987 11.073 -5.293 1.00 0.44 C ATOM 215 C ILE B 12 -5.859 10.066 -5.572 1.00 0.44 C ATOM 216 O ILE B 12 -6.010 8.875 -5.304 1.00 0.44 O ATOM 217 CB ILE B 12 -7.729 11.394 -6.600 1.00 0.48 C ATOM 218 CG1 ILE B 12 -8.872 12.386 -6.345 1.00 0.51 C ATOM 219 CG2 ILE B 12 -8.255 10.133 -7.231 1.00 0.55 C ATOM 220 CD1 ILE B 12 -9.915 11.883 -5.367 1.00 0.57 C ATOM 0 HA ILE B 12 -7.659 10.609 -4.570 1.00 0.44 H new ATOM 0 HB ILE B 12 -7.023 11.856 -7.290 1.00 0.48 H new ATOM 0 HG12 ILE B 12 -8.453 13.318 -5.967 1.00 0.51 H new ATOM 0 HG13 ILE B 12 -9.358 12.617 -7.293 1.00 0.51 H new ATOM 0 HG21 ILE B 12 -8.778 10.379 -8.155 1.00 0.55 H new ATOM 0 HG22 ILE B 12 -7.424 9.462 -7.451 1.00 0.55 H new ATOM 0 HG23 ILE B 12 -8.945 9.643 -6.544 1.00 0.55 H new ATOM 0 HD11 ILE B 12 -10.689 12.640 -5.239 1.00 0.57 H new ATOM 0 HD12 ILE B 12 -10.363 10.967 -5.752 1.00 0.57 H new ATOM 0 HD13 ILE B 12 -9.444 11.680 -4.405 1.00 0.57 H new ATOM 232 N ILE B 13 -4.734 10.546 -6.108 1.00 0.47 N ATOM 233 CA ILE B 13 -3.595 9.673 -6.424 1.00 0.50 C ATOM 234 C ILE B 13 -3.115 8.871 -5.195 1.00 0.48 C ATOM 235 O ILE B 13 -3.200 7.638 -5.194 1.00 0.46 O ATOM 236 CB ILE B 13 -2.419 10.476 -7.029 1.00 0.57 C ATOM 237 CG1 ILE B 13 -2.866 11.183 -8.313 1.00 0.59 C ATOM 238 CG2 ILE B 13 -1.232 9.562 -7.303 1.00 0.65 C ATOM 239 CD1 ILE B 13 -1.796 12.059 -8.932 1.00 0.64 C ATOM 0 H ILE B 13 -4.585 11.530 -6.332 1.00 0.47 H new ATOM 0 HA ILE B 13 -3.950 8.960 -7.168 1.00 0.50 H new ATOM 0 HB ILE B 13 -2.106 11.232 -6.309 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.175 10.433 -9.041 1.00 0.59 H new ATOM 0 HG13 ILE B 13 -3.742 11.794 -8.094 1.00 0.59 H new ATOM 0 HG21 ILE B 13 -0.415 10.145 -7.728 1.00 0.65 H new ATOM 0 HG22 ILE B 13 -0.904 9.103 -6.371 1.00 0.65 H new ATOM 0 HG23 ILE B 13 -1.527 8.783 -8.007 1.00 0.65 H new ATOM 0 HD11 ILE B 13 -2.186 12.526 -9.836 1.00 0.64 H new ATOM 0 HD12 ILE B 13 -1.503 12.832 -8.222 1.00 0.64 H new ATOM 0 HD13 ILE B 13 -0.928 11.450 -9.184 1.00 0.64 H new ATOM 251 N PRO B 14 -2.622 9.538 -4.120 1.00 0.49 N ATOM 252 CA PRO B 14 -2.168 8.840 -2.912 1.00 0.50 C ATOM 253 C PRO B 14 -3.258 7.937 -2.331 1.00 0.43 C ATOM 254 O PRO B 14 -2.982 6.817 -1.903 1.00 0.43 O ATOM 255 CB PRO B 14 -1.824 9.969 -1.929 1.00 0.55 C ATOM 256 CG PRO B 14 -2.447 11.197 -2.499 1.00 0.56 C ATOM 257 CD PRO B 14 -2.475 10.995 -3.985 1.00 0.53 C ATOM 0 HA PRO B 14 -1.323 8.183 -3.120 1.00 0.50 H new ATOM 0 HB2 PRO B 14 -2.215 9.756 -0.934 1.00 0.55 H new ATOM 0 HB3 PRO B 14 -0.745 10.087 -1.829 1.00 0.55 H new ATOM 0 HG2 PRO B 14 -3.453 11.342 -2.106 1.00 0.56 H new ATOM 0 HG3 PRO B 14 -1.871 12.084 -2.237 1.00 0.56 H new ATOM 0 HD2 PRO B 14 -3.304 11.529 -4.449 1.00 0.53 H new ATOM 0 HD3 PRO B 14 -1.561 11.354 -4.458 1.00 0.53 H new ATOM 265 N CYS B 15 -4.503 8.423 -2.347 1.00 0.41 N ATOM 266 CA CYS B 15 -5.637 7.647 -1.841 1.00 0.37 C ATOM 267 C CYS B 15 -5.788 6.333 -2.611 1.00 0.33 C ATOM 268 O CYS B 15 -5.937 5.268 -2.010 1.00 0.33 O ATOM 269 CB CYS B 15 -6.932 8.456 -1.942 1.00 0.39 C ATOM 270 SG CYS B 15 -8.401 7.577 -1.353 1.00 0.44 S ATOM 0 H CYS B 15 -4.750 9.346 -2.703 1.00 0.41 H new ATOM 0 HA CYS B 15 -5.442 7.418 -0.793 1.00 0.37 H new ATOM 0 HB2 CYS B 15 -6.818 9.376 -1.369 1.00 0.39 H new ATOM 0 HB3 CYS B 15 -7.087 8.745 -2.982 1.00 0.39 H new ATOM 0 HG CYS B 15 -9.444 8.343 -1.477 1.00 0.44 H new ATOM 276 N VAL B 16 -5.731 6.410 -3.941 1.00 0.34 N ATOM 277 CA VAL B 16 -5.842 5.244 -4.787 1.00 0.35 C ATOM 278 C VAL B 16 -4.672 4.281 -4.557 1.00 0.35 C ATOM 279 O VAL B 16 -4.877 3.080 -4.379 1.00 0.33 O ATOM 280 CB VAL B 16 -5.900 5.681 -6.263 1.00 0.43 C ATOM 281 CG1 VAL B 16 -5.605 4.522 -7.179 1.00 0.50 C ATOM 282 CG2 VAL B 16 -7.261 6.278 -6.587 1.00 0.49 C ATOM 0 H VAL B 16 -5.607 7.284 -4.451 1.00 0.34 H new ATOM 0 HA VAL B 16 -6.760 4.715 -4.532 1.00 0.35 H new ATOM 0 HB VAL B 16 -5.137 6.443 -6.421 1.00 0.43 H new ATOM 0 HG11 VAL B 16 -5.652 4.856 -8.215 1.00 0.50 H new ATOM 0 HG12 VAL B 16 -4.608 4.136 -6.967 1.00 0.50 H new ATOM 0 HG13 VAL B 16 -6.341 3.734 -7.018 1.00 0.50 H new ATOM 0 HG21 VAL B 16 -7.285 6.582 -7.634 1.00 0.49 H new ATOM 0 HG22 VAL B 16 -8.037 5.534 -6.407 1.00 0.49 H new ATOM 0 HG23 VAL B 16 -7.437 7.147 -5.953 1.00 0.49 H new ATOM 292 N LEU B 17 -3.448 4.815 -4.542 1.00 0.40 N ATOM 293 CA LEU B 17 -2.258 3.994 -4.313 1.00 0.43 C ATOM 294 C LEU B 17 -2.325 3.287 -2.956 1.00 0.39 C ATOM 295 O LEU B 17 -2.116 2.077 -2.873 1.00 0.38 O ATOM 296 CB LEU B 17 -0.984 4.843 -4.403 1.00 0.51 C ATOM 297 CG LEU B 17 -0.370 4.963 -5.804 1.00 0.60 C ATOM 298 CD1 LEU B 17 -0.015 3.588 -6.346 1.00 0.64 C ATOM 299 CD2 LEU B 17 -1.315 5.683 -6.756 1.00 0.59 C ATOM 0 H LEU B 17 -3.256 5.807 -4.685 1.00 0.40 H new ATOM 0 HA LEU B 17 -2.228 3.234 -5.094 1.00 0.43 H new ATOM 0 HB2 LEU B 17 -1.209 5.845 -4.036 1.00 0.51 H new ATOM 0 HB3 LEU B 17 -0.237 4.418 -3.733 1.00 0.51 H new ATOM 0 HG LEU B 17 0.542 5.554 -5.724 1.00 0.60 H new ATOM 0 HD11 LEU B 17 0.419 3.690 -7.340 1.00 0.64 H new ATOM 0 HD12 LEU B 17 0.706 3.110 -5.682 1.00 0.64 H new ATOM 0 HD13 LEU B 17 -0.915 2.976 -6.404 1.00 0.64 H new ATOM 0 HD21 LEU B 17 -0.854 5.754 -7.741 1.00 0.59 H new ATOM 0 HD22 LEU B 17 -2.249 5.127 -6.831 1.00 0.59 H new ATOM 0 HD23 LEU B 17 -1.519 6.685 -6.378 1.00 0.59 H new ATOM 311 N ILE B 18 -2.642 4.038 -1.901 1.00 0.38 N ATOM 312 CA ILE B 18 -2.757 3.461 -0.562 1.00 0.39 C ATOM 313 C ILE B 18 -3.858 2.398 -0.522 1.00 0.32 C ATOM 314 O ILE B 18 -3.656 1.307 0.013 1.00 0.34 O ATOM 315 CB ILE B 18 -3.032 4.545 0.500 1.00 0.44 C ATOM 316 CG1 ILE B 18 -1.812 5.458 0.627 1.00 0.53 C ATOM 317 CG2 ILE B 18 -3.373 3.913 1.846 1.00 0.49 C ATOM 318 CD1 ILE B 18 -1.986 6.567 1.636 1.00 0.62 C ATOM 0 H ILE B 18 -2.823 5.041 -1.947 1.00 0.38 H new ATOM 0 HA ILE B 18 -1.802 2.991 -0.328 1.00 0.39 H new ATOM 0 HB ILE B 18 -3.890 5.138 0.184 1.00 0.44 H new ATOM 0 HG12 ILE B 18 -0.947 4.857 0.907 1.00 0.53 H new ATOM 0 HG13 ILE B 18 -1.594 5.896 -0.347 1.00 0.53 H new ATOM 0 HG21 ILE B 18 -3.563 4.697 2.579 1.00 0.49 H new ATOM 0 HG22 ILE B 18 -4.262 3.291 1.741 1.00 0.49 H new ATOM 0 HG23 ILE B 18 -2.538 3.298 2.181 1.00 0.49 H new ATOM 0 HD11 ILE B 18 -1.080 7.173 1.671 1.00 0.62 H new ATOM 0 HD12 ILE B 18 -2.830 7.193 1.347 1.00 0.62 H new ATOM 0 HD13 ILE B 18 -2.173 6.137 2.620 1.00 0.62 H new ATOM 330 N THR B 19 -5.013 2.713 -1.112 1.00 0.28 N ATOM 331 CA THR B 19 -6.134 1.769 -1.159 1.00 0.25 C ATOM 332 C THR B 19 -5.745 0.501 -1.923 1.00 0.22 C ATOM 333 O THR B 19 -5.994 -0.615 -1.461 1.00 0.22 O ATOM 334 CB THR B 19 -7.380 2.393 -1.826 1.00 0.28 C ATOM 335 OG1 THR B 19 -7.723 3.623 -1.177 1.00 0.34 O ATOM 336 CG2 THR B 19 -8.569 1.445 -1.763 1.00 0.33 C ATOM 0 H THR B 19 -5.197 3.610 -1.562 1.00 0.28 H new ATOM 0 HA THR B 19 -6.378 1.517 -0.127 1.00 0.25 H new ATOM 0 HB THR B 19 -7.138 2.583 -2.872 1.00 0.28 H new ATOM 0 HG1 THR B 19 -7.366 4.376 -1.693 1.00 0.34 H new ATOM 0 HG21 THR B 19 -9.431 1.911 -2.240 1.00 0.33 H new ATOM 0 HG22 THR B 19 -8.324 0.519 -2.282 1.00 0.33 H new ATOM 0 HG23 THR B 19 -8.805 1.226 -0.722 1.00 0.33 H new ATOM 344 N SER B 20 -5.117 0.684 -3.087 1.00 0.24 N ATOM 345 CA SER B 20 -4.675 -0.442 -3.917 1.00 0.26 C ATOM 346 C SER B 20 -3.687 -1.326 -3.157 1.00 0.25 C ATOM 347 O SER B 20 -3.867 -2.542 -3.078 1.00 0.25 O ATOM 348 CB SER B 20 -4.026 0.067 -5.208 1.00 0.34 C ATOM 349 OG SER B 20 -3.587 -1.010 -6.021 1.00 0.45 O ATOM 0 H SER B 20 -4.902 1.602 -3.477 1.00 0.24 H new ATOM 0 HA SER B 20 -5.553 -1.037 -4.169 1.00 0.26 H new ATOM 0 HB2 SER B 20 -4.740 0.676 -5.762 1.00 0.34 H new ATOM 0 HB3 SER B 20 -3.180 0.710 -4.964 1.00 0.34 H new ATOM 0 HG SER B 20 -3.178 -0.657 -6.839 1.00 0.45 H new ATOM 355 N LEU B 21 -2.654 -0.710 -2.579 1.00 0.28 N ATOM 356 CA LEU B 21 -1.654 -1.450 -1.808 1.00 0.31 C ATOM 357 C LEU B 21 -2.297 -2.163 -0.616 1.00 0.27 C ATOM 358 O LEU B 21 -2.012 -3.339 -0.356 1.00 0.26 O ATOM 359 CB LEU B 21 -0.542 -0.512 -1.329 1.00 0.38 C ATOM 360 CG LEU B 21 0.642 -0.342 -2.290 1.00 0.46 C ATOM 361 CD1 LEU B 21 0.176 0.096 -3.672 1.00 0.47 C ATOM 362 CD2 LEU B 21 1.635 0.660 -1.725 1.00 0.55 C ATOM 0 H LEU B 21 -2.489 0.295 -2.630 1.00 0.28 H new ATOM 0 HA LEU B 21 -1.217 -2.205 -2.462 1.00 0.31 H new ATOM 0 HB2 LEU B 21 -0.976 0.470 -1.139 1.00 0.38 H new ATOM 0 HB3 LEU B 21 -0.163 -0.883 -0.377 1.00 0.38 H new ATOM 0 HG LEU B 21 1.133 -1.310 -2.395 1.00 0.46 H new ATOM 0 HD11 LEU B 21 1.039 0.207 -4.329 1.00 0.47 H new ATOM 0 HD12 LEU B 21 -0.499 -0.655 -4.083 1.00 0.47 H new ATOM 0 HD13 LEU B 21 -0.346 1.050 -3.595 1.00 0.47 H new ATOM 0 HD21 LEU B 21 2.471 0.773 -2.415 1.00 0.55 H new ATOM 0 HD22 LEU B 21 1.143 1.623 -1.591 1.00 0.55 H new ATOM 0 HD23 LEU B 21 2.004 0.304 -0.763 1.00 0.55 H new ATOM 374 N ALA B 22 -3.179 -1.457 0.098 1.00 0.27 N ATOM 375 CA ALA B 22 -3.865 -2.045 1.243 1.00 0.28 C ATOM 376 C ALA B 22 -4.641 -3.281 0.824 1.00 0.24 C ATOM 377 O ALA B 22 -4.363 -4.360 1.305 1.00 0.25 O ATOM 378 CB ALA B 22 -4.790 -1.046 1.919 1.00 0.33 C ATOM 0 H ALA B 22 -3.430 -0.488 -0.097 1.00 0.27 H new ATOM 0 HA ALA B 22 -3.103 -2.334 1.966 1.00 0.28 H new ATOM 0 HB1 ALA B 22 -5.282 -1.522 2.767 1.00 0.33 H new ATOM 0 HB2 ALA B 22 -4.210 -0.192 2.269 1.00 0.33 H new ATOM 0 HB3 ALA B 22 -5.542 -0.707 1.207 1.00 0.33 H new ATOM 384 N ILE B 23 -5.586 -3.125 -0.102 1.00 0.22 N ATOM 385 CA ILE B 23 -6.372 -4.266 -0.595 1.00 0.23 C ATOM 386 C ILE B 23 -5.454 -5.382 -1.108 1.00 0.22 C ATOM 387 O ILE B 23 -5.710 -6.558 -0.863 1.00 0.25 O ATOM 388 CB ILE B 23 -7.350 -3.834 -1.714 1.00 0.25 C ATOM 389 CG1 ILE B 23 -8.357 -2.815 -1.172 1.00 0.30 C ATOM 390 CG2 ILE B 23 -8.076 -5.041 -2.298 1.00 0.31 C ATOM 391 CD1 ILE B 23 -9.318 -2.290 -2.218 1.00 0.35 C ATOM 0 H ILE B 23 -5.828 -2.229 -0.526 1.00 0.22 H new ATOM 0 HA ILE B 23 -6.954 -4.646 0.244 1.00 0.23 H new ATOM 0 HB ILE B 23 -6.773 -3.368 -2.512 1.00 0.25 H new ATOM 0 HG12 ILE B 23 -8.928 -3.276 -0.366 1.00 0.30 H new ATOM 0 HG13 ILE B 23 -7.813 -1.976 -0.738 1.00 0.30 H new ATOM 0 HG21 ILE B 23 -8.757 -4.711 -3.082 1.00 0.31 H new ATOM 0 HG22 ILE B 23 -7.348 -5.735 -2.718 1.00 0.31 H new ATOM 0 HG23 ILE B 23 -8.642 -5.540 -1.512 1.00 0.31 H new ATOM 0 HD11 ILE B 23 -10.000 -1.574 -1.759 1.00 0.35 H new ATOM 0 HD12 ILE B 23 -8.757 -1.799 -3.013 1.00 0.35 H new ATOM 0 HD13 ILE B 23 -9.890 -3.119 -2.636 1.00 0.35 H new ATOM 403 N LEU B 24 -4.367 -5.011 -1.786 1.00 0.21 N ATOM 404 CA LEU B 24 -3.409 -5.999 -2.288 1.00 0.24 C ATOM 405 C LEU B 24 -2.863 -6.858 -1.136 1.00 0.22 C ATOM 406 O LEU B 24 -2.800 -8.079 -1.239 1.00 0.26 O ATOM 407 CB LEU B 24 -2.255 -5.301 -3.013 1.00 0.28 C ATOM 408 CG LEU B 24 -1.213 -6.232 -3.639 1.00 0.37 C ATOM 409 CD1 LEU B 24 -1.838 -7.073 -4.742 1.00 0.47 C ATOM 410 CD2 LEU B 24 -0.040 -5.429 -4.178 1.00 0.46 C ATOM 0 H LEU B 24 -4.128 -4.042 -1.999 1.00 0.21 H new ATOM 0 HA LEU B 24 -3.927 -6.650 -2.992 1.00 0.24 H new ATOM 0 HB2 LEU B 24 -2.671 -4.669 -3.798 1.00 0.28 H new ATOM 0 HB3 LEU B 24 -1.751 -4.642 -2.307 1.00 0.28 H new ATOM 0 HG LEU B 24 -0.844 -6.905 -2.865 1.00 0.37 H new ATOM 0 HD11 LEU B 24 -1.081 -7.728 -5.174 1.00 0.47 H new ATOM 0 HD12 LEU B 24 -2.645 -7.676 -4.326 1.00 0.47 H new ATOM 0 HD13 LEU B 24 -2.236 -6.418 -5.517 1.00 0.47 H new ATOM 0 HD21 LEU B 24 0.692 -6.105 -4.620 1.00 0.46 H new ATOM 0 HD22 LEU B 24 -0.395 -4.732 -4.937 1.00 0.46 H new ATOM 0 HD23 LEU B 24 0.425 -4.873 -3.364 1.00 0.46 H new ATOM 422 N VAL B 25 -2.486 -6.207 -0.036 1.00 0.21 N ATOM 423 CA VAL B 25 -1.962 -6.909 1.145 1.00 0.23 C ATOM 424 C VAL B 25 -3.092 -7.493 2.014 1.00 0.24 C ATOM 425 O VAL B 25 -3.010 -8.615 2.510 1.00 0.27 O ATOM 426 CB VAL B 25 -1.117 -5.944 2.008 1.00 0.28 C ATOM 427 CG1 VAL B 25 -0.685 -6.596 3.314 1.00 0.35 C ATOM 428 CG2 VAL B 25 0.091 -5.454 1.228 1.00 0.34 C ATOM 0 H VAL B 25 -2.532 -5.193 0.066 1.00 0.21 H new ATOM 0 HA VAL B 25 -1.344 -7.730 0.782 1.00 0.23 H new ATOM 0 HB VAL B 25 -1.742 -5.087 2.259 1.00 0.28 H new ATOM 0 HG11 VAL B 25 -0.093 -5.889 3.895 1.00 0.35 H new ATOM 0 HG12 VAL B 25 -1.567 -6.886 3.885 1.00 0.35 H new ATOM 0 HG13 VAL B 25 -0.085 -7.480 3.098 1.00 0.35 H new ATOM 0 HG21 VAL B 25 0.675 -4.776 1.850 1.00 0.34 H new ATOM 0 HG22 VAL B 25 0.708 -6.305 0.941 1.00 0.34 H new ATOM 0 HG23 VAL B 25 -0.242 -4.929 0.333 1.00 0.34 H new ATOM 438 N PHE B 26 -4.121 -6.687 2.208 1.00 0.25 N ATOM 439 CA PHE B 26 -5.287 -7.021 3.028 1.00 0.30 C ATOM 440 C PHE B 26 -6.114 -8.185 2.471 1.00 0.32 C ATOM 441 O PHE B 26 -6.512 -9.082 3.212 1.00 0.38 O ATOM 442 CB PHE B 26 -6.171 -5.771 3.146 1.00 0.33 C ATOM 443 CG PHE B 26 -5.664 -4.751 4.135 1.00 0.37 C ATOM 444 CD1 PHE B 26 -4.304 -4.608 4.377 1.00 0.40 C ATOM 445 CD2 PHE B 26 -6.546 -3.931 4.821 1.00 0.51 C ATOM 446 CE1 PHE B 26 -3.836 -3.675 5.279 1.00 0.46 C ATOM 447 CE2 PHE B 26 -6.082 -2.995 5.725 1.00 0.59 C ATOM 448 CZ PHE B 26 -4.726 -2.867 5.956 1.00 0.53 C ATOM 0 H PHE B 26 -4.176 -5.757 1.792 1.00 0.25 H new ATOM 0 HA PHE B 26 -4.920 -7.346 4.002 1.00 0.30 H new ATOM 0 HB2 PHE B 26 -6.252 -5.302 2.165 1.00 0.33 H new ATOM 0 HB3 PHE B 26 -7.176 -6.076 3.437 1.00 0.33 H new ATOM 0 HD1 PHE B 26 -3.602 -5.237 3.851 1.00 0.40 H new ATOM 0 HD2 PHE B 26 -7.608 -4.025 4.647 1.00 0.51 H new ATOM 0 HE1 PHE B 26 -2.775 -3.577 5.455 1.00 0.46 H new ATOM 0 HE2 PHE B 26 -6.781 -2.362 6.252 1.00 0.59 H new ATOM 0 HZ PHE B 26 -4.364 -2.137 6.664 1.00 0.53 H new