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 57:sc= 1.2 USER MOD Single : B 20 SER OG : rot 53:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.443 12.339 -4.550 1.00 0.58 N ATOM 214 CA ILE B 12 -6.990 11.156 -5.212 1.00 0.61 C ATOM 215 C ILE B 12 -5.899 10.130 -5.556 1.00 0.60 C ATOM 216 O ILE B 12 -6.087 8.928 -5.355 1.00 0.57 O ATOM 217 CB ILE B 12 -7.788 11.544 -6.486 1.00 0.71 C ATOM 218 CG1 ILE B 12 -8.379 10.300 -7.156 1.00 0.82 C ATOM 219 CG2 ILE B 12 -6.922 12.326 -7.466 1.00 0.75 C ATOM 220 CD1 ILE B 12 -9.425 9.598 -6.316 1.00 0.89 C ATOM 0 HA ILE B 12 -7.673 10.687 -4.503 1.00 0.61 H new ATOM 0 HB ILE B 12 -8.609 12.191 -6.179 1.00 0.71 H new ATOM 0 HG12 ILE B 12 -8.823 10.587 -8.109 1.00 0.82 H new ATOM 0 HG13 ILE B 12 -7.574 9.600 -7.378 1.00 0.82 H new ATOM 0 HG21 ILE B 12 -7.510 12.582 -8.347 1.00 0.75 H new ATOM 0 HG22 ILE B 12 -6.566 13.239 -6.989 1.00 0.75 H new ATOM 0 HG23 ILE B 12 -6.069 11.717 -7.764 1.00 0.75 H new ATOM 0 HD11 ILE B 12 -9.799 8.727 -6.854 1.00 0.89 H new ATOM 0 HD12 ILE B 12 -8.981 9.279 -5.373 1.00 0.89 H new ATOM 0 HD13 ILE B 12 -10.250 10.282 -6.115 1.00 0.89 H new ATOM 232 N ILE B 13 -4.758 10.606 -6.058 1.00 0.64 N ATOM 233 CA ILE B 13 -3.643 9.723 -6.416 1.00 0.68 C ATOM 234 C ILE B 13 -3.143 8.915 -5.202 1.00 0.61 C ATOM 235 O ILE B 13 -3.246 7.686 -5.196 1.00 0.59 O ATOM 236 CB ILE B 13 -2.473 10.518 -7.044 1.00 0.78 C ATOM 237 CG1 ILE B 13 -2.948 11.261 -8.296 1.00 0.88 C ATOM 238 CG2 ILE B 13 -1.315 9.588 -7.378 1.00 0.84 C ATOM 239 CD1 ILE B 13 -1.891 12.151 -8.918 1.00 1.00 C ATOM 0 H ILE B 13 -4.581 11.596 -6.226 1.00 0.64 H new ATOM 0 HA ILE B 13 -4.023 9.021 -7.158 1.00 0.68 H new ATOM 0 HB ILE B 13 -2.122 11.252 -6.319 1.00 0.78 H new ATOM 0 HG12 ILE B 13 -3.277 10.532 -9.036 1.00 0.88 H new ATOM 0 HG13 ILE B 13 -3.816 11.869 -8.039 1.00 0.88 H new ATOM 0 HG21 ILE B 13 -0.501 10.164 -7.819 1.00 0.84 H new ATOM 0 HG22 ILE B 13 -0.964 9.102 -6.467 1.00 0.84 H new ATOM 0 HG23 ILE B 13 -1.649 8.831 -8.087 1.00 0.84 H new ATOM 0 HD11 ILE B 13 -2.302 12.643 -9.799 1.00 1.00 H new ATOM 0 HD12 ILE B 13 -1.578 12.904 -8.195 1.00 1.00 H new ATOM 0 HD13 ILE B 13 -1.031 11.547 -9.208 1.00 1.00 H new ATOM 251 N PRO B 14 -2.621 9.570 -4.138 1.00 0.59 N ATOM 252 CA PRO B 14 -2.155 8.855 -2.944 1.00 0.55 C ATOM 253 C PRO B 14 -3.246 7.949 -2.368 1.00 0.49 C ATOM 254 O PRO B 14 -2.968 6.845 -1.906 1.00 0.48 O ATOM 255 CB PRO B 14 -1.797 9.971 -1.951 1.00 0.59 C ATOM 256 CG PRO B 14 -2.411 11.213 -2.506 1.00 0.63 C ATOM 257 CD PRO B 14 -2.454 11.024 -3.995 1.00 0.64 C ATOM 0 HA PRO B 14 -1.313 8.199 -3.165 1.00 0.55 H new ATOM 0 HB2 PRO B 14 -2.187 9.751 -0.957 1.00 0.59 H new ATOM 0 HB3 PRO B 14 -0.717 10.077 -1.853 1.00 0.59 H new ATOM 0 HG2 PRO B 14 -3.412 11.367 -2.103 1.00 0.63 H new ATOM 0 HG3 PRO B 14 -1.822 12.091 -2.241 1.00 0.63 H new ATOM 0 HD2 PRO B 14 -3.280 11.572 -4.448 1.00 0.64 H new ATOM 0 HD3 PRO B 14 -1.539 11.374 -4.473 1.00 0.64 H new ATOM 265 N CYS B 15 -4.493 8.421 -2.422 1.00 0.48 N ATOM 266 CA CYS B 15 -5.629 7.651 -1.923 1.00 0.47 C ATOM 267 C CYS B 15 -5.790 6.330 -2.681 1.00 0.45 C ATOM 268 O CYS B 15 -5.883 5.272 -2.058 1.00 0.47 O ATOM 269 CB CYS B 15 -6.919 8.463 -2.029 1.00 0.53 C ATOM 270 SG CYS B 15 -8.354 7.685 -1.248 1.00 0.56 S ATOM 0 H CYS B 15 -4.740 9.333 -2.807 1.00 0.48 H new ATOM 0 HA CYS B 15 -5.431 7.424 -0.875 1.00 0.47 H new ATOM 0 HB2 CYS B 15 -6.758 9.440 -1.574 1.00 0.53 H new ATOM 0 HB3 CYS B 15 -7.141 8.634 -3.082 1.00 0.53 H new ATOM 0 HG CYS B 15 -9.394 8.451 -1.391 1.00 0.56 H new ATOM 276 N VAL B 16 -5.819 6.381 -4.019 1.00 0.48 N ATOM 277 CA VAL B 16 -5.965 5.163 -4.807 1.00 0.53 C ATOM 278 C VAL B 16 -4.745 4.249 -4.647 1.00 0.51 C ATOM 279 O VAL B 16 -4.894 3.031 -4.550 1.00 0.53 O ATOM 280 CB VAL B 16 -6.241 5.441 -6.301 1.00 0.63 C ATOM 281 CG1 VAL B 16 -7.550 6.193 -6.472 1.00 0.69 C ATOM 282 CG2 VAL B 16 -5.102 6.199 -6.957 1.00 0.69 C ATOM 0 H VAL B 16 -5.744 7.239 -4.565 1.00 0.48 H new ATOM 0 HA VAL B 16 -6.842 4.650 -4.413 1.00 0.53 H new ATOM 0 HB VAL B 16 -6.321 4.476 -6.801 1.00 0.63 H new ATOM 0 HG11 VAL B 16 -7.727 6.379 -7.531 1.00 0.69 H new ATOM 0 HG12 VAL B 16 -8.368 5.597 -6.067 1.00 0.69 H new ATOM 0 HG13 VAL B 16 -7.496 7.143 -5.940 1.00 0.69 H new ATOM 0 HG21 VAL B 16 -5.338 6.373 -8.007 1.00 0.69 H new ATOM 0 HG22 VAL B 16 -4.963 7.155 -6.453 1.00 0.69 H new ATOM 0 HG23 VAL B 16 -4.185 5.614 -6.883 1.00 0.69 H new ATOM 292 N LEU B 17 -3.542 4.834 -4.593 1.00 0.52 N ATOM 293 CA LEU B 17 -2.326 4.046 -4.414 1.00 0.55 C ATOM 294 C LEU B 17 -2.355 3.301 -3.077 1.00 0.51 C ATOM 295 O LEU B 17 -2.200 2.080 -3.038 1.00 0.54 O ATOM 296 CB LEU B 17 -1.096 4.947 -4.478 1.00 0.62 C ATOM 297 CG LEU B 17 -1.006 5.829 -5.720 1.00 0.70 C ATOM 298 CD1 LEU B 17 0.260 6.663 -5.687 1.00 0.80 C ATOM 299 CD2 LEU B 17 -1.073 4.984 -6.983 1.00 0.82 C ATOM 0 H LEU B 17 -3.390 5.840 -4.670 1.00 0.52 H new ATOM 0 HA LEU B 17 -2.274 3.314 -5.220 1.00 0.55 H new ATOM 0 HB2 LEU B 17 -1.086 5.586 -3.595 1.00 0.62 H new ATOM 0 HB3 LEU B 17 -0.204 4.323 -4.429 1.00 0.62 H new ATOM 0 HG LEU B 17 -1.858 6.509 -5.726 1.00 0.70 H new ATOM 0 HD11 LEU B 17 0.309 7.286 -6.580 1.00 0.80 H new ATOM 0 HD12 LEU B 17 0.254 7.298 -4.801 1.00 0.80 H new ATOM 0 HD13 LEU B 17 1.128 6.005 -5.656 1.00 0.80 H new ATOM 0 HD21 LEU B 17 -1.007 5.631 -7.858 1.00 0.82 H new ATOM 0 HD22 LEU B 17 -0.244 4.277 -6.992 1.00 0.82 H new ATOM 0 HD23 LEU B 17 -2.016 4.438 -7.006 1.00 0.82 H new ATOM 311 N ILE B 18 -2.572 4.040 -1.983 1.00 0.49 N ATOM 312 CA ILE B 18 -2.633 3.436 -0.652 1.00 0.53 C ATOM 313 C ILE B 18 -3.760 2.403 -0.567 1.00 0.51 C ATOM 314 O ILE B 18 -3.568 1.311 -0.032 1.00 0.55 O ATOM 315 CB ILE B 18 -2.820 4.509 0.442 1.00 0.60 C ATOM 316 CG1 ILE B 18 -1.626 5.468 0.444 1.00 0.65 C ATOM 317 CG2 ILE B 18 -2.998 3.868 1.814 1.00 0.70 C ATOM 318 CD1 ILE B 18 -0.305 4.808 0.788 1.00 0.76 C ATOM 0 H ILE B 18 -2.707 5.051 -1.995 1.00 0.49 H new ATOM 0 HA ILE B 18 -1.682 2.931 -0.482 1.00 0.53 H new ATOM 0 HB ILE B 18 -3.725 5.074 0.220 1.00 0.60 H new ATOM 0 HG12 ILE B 18 -1.544 5.931 -0.539 1.00 0.65 H new ATOM 0 HG13 ILE B 18 -1.817 6.269 1.159 1.00 0.65 H new ATOM 0 HG21 ILE B 18 -3.128 4.647 2.565 1.00 0.70 H new ATOM 0 HG22 ILE B 18 -3.877 3.224 1.803 1.00 0.70 H new ATOM 0 HG23 ILE B 18 -2.116 3.274 2.055 1.00 0.70 H new ATOM 0 HD11 ILE B 18 0.490 5.553 0.768 1.00 0.76 H new ATOM 0 HD12 ILE B 18 -0.366 4.369 1.784 1.00 0.76 H new ATOM 0 HD13 ILE B 18 -0.088 4.027 0.060 1.00 0.76 H new ATOM 330 N THR B 19 -4.927 2.741 -1.118 1.00 0.48 N ATOM 331 CA THR B 19 -6.067 1.819 -1.115 1.00 0.52 C ATOM 332 C THR B 19 -5.714 0.531 -1.862 1.00 0.50 C ATOM 333 O THR B 19 -5.998 -0.569 -1.386 1.00 0.54 O ATOM 334 CB THR B 19 -7.321 2.454 -1.760 1.00 0.58 C ATOM 335 OG1 THR B 19 -7.646 3.684 -1.098 1.00 0.63 O ATOM 336 CG2 THR B 19 -8.515 1.512 -1.686 1.00 0.69 C ATOM 0 H THR B 19 -5.108 3.638 -1.569 1.00 0.48 H new ATOM 0 HA THR B 19 -6.294 1.592 -0.073 1.00 0.52 H new ATOM 0 HB THR B 19 -7.095 2.648 -2.808 1.00 0.58 H new ATOM 0 HG1 THR B 19 -6.877 4.291 -1.139 1.00 0.63 H new ATOM 0 HG21 THR B 19 -9.381 1.986 -2.147 1.00 0.69 H new ATOM 0 HG22 THR B 19 -8.283 0.588 -2.215 1.00 0.69 H new ATOM 0 HG23 THR B 19 -8.737 1.287 -0.643 1.00 0.69 H new ATOM 344 N SER B 20 -5.070 0.679 -3.022 1.00 0.49 N ATOM 345 CA SER B 20 -4.654 -0.473 -3.828 1.00 0.54 C ATOM 346 C SER B 20 -3.669 -1.347 -3.057 1.00 0.55 C ATOM 347 O SER B 20 -3.859 -2.556 -2.952 1.00 0.58 O ATOM 348 CB SER B 20 -4.011 -0.015 -5.140 1.00 0.63 C ATOM 349 OG SER B 20 -4.915 0.760 -5.908 1.00 0.69 O ATOM 0 H SER B 20 -4.825 1.584 -3.425 1.00 0.49 H new ATOM 0 HA SER B 20 -5.546 -1.057 -4.054 1.00 0.54 H new ATOM 0 HB2 SER B 20 -3.117 0.570 -4.925 1.00 0.63 H new ATOM 0 HB3 SER B 20 -3.693 -0.884 -5.715 1.00 0.63 H new ATOM 0 HG SER B 20 -5.265 1.493 -5.360 1.00 0.69 H new ATOM 355 N LEU B 21 -2.623 -0.726 -2.503 1.00 0.57 N ATOM 356 CA LEU B 21 -1.625 -1.457 -1.727 1.00 0.66 C ATOM 357 C LEU B 21 -2.283 -2.177 -0.550 1.00 0.67 C ATOM 358 O LEU B 21 -2.009 -3.357 -0.296 1.00 0.72 O ATOM 359 CB LEU B 21 -0.552 -0.498 -1.216 1.00 0.75 C ATOM 360 CG LEU B 21 0.094 0.370 -2.295 1.00 0.80 C ATOM 361 CD1 LEU B 21 1.109 1.315 -1.680 1.00 0.95 C ATOM 362 CD2 LEU B 21 0.737 -0.499 -3.365 1.00 0.90 C ATOM 0 H LEU B 21 -2.449 0.276 -2.579 1.00 0.57 H new ATOM 0 HA LEU B 21 -1.160 -2.200 -2.375 1.00 0.66 H new ATOM 0 HB2 LEU B 21 -0.995 0.153 -0.462 1.00 0.75 H new ATOM 0 HB3 LEU B 21 0.227 -1.077 -0.720 1.00 0.75 H new ATOM 0 HG LEU B 21 -0.683 0.970 -2.769 1.00 0.80 H new ATOM 0 HD11 LEU B 21 1.559 1.925 -2.463 1.00 0.95 H new ATOM 0 HD12 LEU B 21 0.612 1.961 -0.956 1.00 0.95 H new ATOM 0 HD13 LEU B 21 1.886 0.738 -1.178 1.00 0.95 H new ATOM 0 HD21 LEU B 21 1.192 0.136 -4.125 1.00 0.90 H new ATOM 0 HD22 LEU B 21 1.503 -1.127 -2.911 1.00 0.90 H new ATOM 0 HD23 LEU B 21 -0.023 -1.130 -3.827 1.00 0.90 H new ATOM 374 N ALA B 22 -3.173 -1.468 0.154 1.00 0.66 N ATOM 375 CA ALA B 22 -3.881 -2.060 1.283 1.00 0.74 C ATOM 376 C ALA B 22 -4.653 -3.291 0.843 1.00 0.69 C ATOM 377 O ALA B 22 -4.413 -4.366 1.350 1.00 0.75 O ATOM 378 CB ALA B 22 -4.819 -1.063 1.942 1.00 0.82 C ATOM 0 H ALA B 22 -3.415 -0.496 -0.039 1.00 0.66 H new ATOM 0 HA ALA B 22 -3.133 -2.354 2.019 1.00 0.74 H new ATOM 0 HB1 ALA B 22 -5.328 -1.541 2.779 1.00 0.82 H new ATOM 0 HB2 ALA B 22 -4.246 -0.210 2.305 1.00 0.82 H new ATOM 0 HB3 ALA B 22 -5.556 -0.722 1.215 1.00 0.82 H new ATOM 384 N ILE B 23 -5.552 -3.135 -0.126 1.00 0.61 N ATOM 385 CA ILE B 23 -6.334 -4.271 -0.640 1.00 0.62 C ATOM 386 C ILE B 23 -5.411 -5.391 -1.137 1.00 0.58 C ATOM 387 O ILE B 23 -5.694 -6.561 -0.926 1.00 0.62 O ATOM 388 CB ILE B 23 -7.292 -3.835 -1.774 1.00 0.66 C ATOM 389 CG1 ILE B 23 -8.266 -2.769 -1.261 1.00 0.75 C ATOM 390 CG2 ILE B 23 -8.062 -5.030 -2.325 1.00 0.78 C ATOM 391 CD1 ILE B 23 -9.202 -2.235 -2.323 1.00 0.87 C ATOM 0 H ILE B 23 -5.761 -2.242 -0.572 1.00 0.61 H new ATOM 0 HA ILE B 23 -6.935 -4.649 0.187 1.00 0.62 H new ATOM 0 HB ILE B 23 -6.695 -3.412 -2.582 1.00 0.66 H new ATOM 0 HG12 ILE B 23 -8.857 -3.191 -0.448 1.00 0.75 H new ATOM 0 HG13 ILE B 23 -7.695 -1.940 -0.843 1.00 0.75 H new ATOM 0 HG21 ILE B 23 -8.729 -4.698 -3.121 1.00 0.78 H new ATOM 0 HG22 ILE B 23 -7.360 -5.763 -2.722 1.00 0.78 H new ATOM 0 HG23 ILE B 23 -8.649 -5.484 -1.527 1.00 0.78 H new ATOM 0 HD11 ILE B 23 -9.860 -1.485 -1.884 1.00 0.87 H new ATOM 0 HD12 ILE B 23 -8.621 -1.782 -3.126 1.00 0.87 H new ATOM 0 HD13 ILE B 23 -9.800 -3.053 -2.725 1.00 0.87 H new ATOM 403 N LEU B 24 -4.294 -5.030 -1.766 1.00 0.59 N ATOM 404 CA LEU B 24 -3.335 -6.028 -2.244 1.00 0.67 C ATOM 405 C LEU B 24 -2.828 -6.884 -1.072 1.00 0.73 C ATOM 406 O LEU B 24 -2.768 -8.111 -1.161 1.00 0.79 O ATOM 407 CB LEU B 24 -2.159 -5.342 -2.944 1.00 0.76 C ATOM 408 CG LEU B 24 -1.117 -6.282 -3.552 1.00 0.96 C ATOM 409 CD1 LEU B 24 -1.729 -7.117 -4.666 1.00 1.06 C ATOM 410 CD2 LEU B 24 0.071 -5.488 -4.071 1.00 1.09 C ATOM 0 H LEU B 24 -4.031 -4.063 -1.956 1.00 0.59 H new ATOM 0 HA LEU B 24 -3.838 -6.678 -2.960 1.00 0.67 H new ATOM 0 HB2 LEU B 24 -2.552 -4.703 -3.735 1.00 0.76 H new ATOM 0 HB3 LEU B 24 -1.661 -4.691 -2.226 1.00 0.76 H new ATOM 0 HG LEU B 24 -0.769 -6.960 -2.772 1.00 0.96 H new ATOM 0 HD11 LEU B 24 -0.970 -7.778 -5.084 1.00 1.06 H new ATOM 0 HD12 LEU B 24 -2.549 -7.713 -4.265 1.00 1.06 H new ATOM 0 HD13 LEU B 24 -2.107 -6.459 -5.448 1.00 1.06 H new ATOM 0 HD21 LEU B 24 0.805 -6.170 -4.501 1.00 1.09 H new ATOM 0 HD22 LEU B 24 -0.265 -4.788 -4.836 1.00 1.09 H new ATOM 0 HD23 LEU B 24 0.527 -4.936 -3.249 1.00 1.09 H new ATOM 422 N VAL B 25 -2.483 -6.221 0.032 1.00 0.77 N ATOM 423 CA VAL B 25 -2.004 -6.913 1.235 1.00 0.90 C ATOM 424 C VAL B 25 -3.171 -7.522 2.033 1.00 0.89 C ATOM 425 O VAL B 25 -3.118 -8.671 2.473 1.00 0.96 O ATOM 426 CB VAL B 25 -1.226 -5.936 2.147 1.00 1.03 C ATOM 427 CG1 VAL B 25 -0.861 -6.588 3.474 1.00 1.21 C ATOM 428 CG2 VAL B 25 0.020 -5.430 1.438 1.00 1.09 C ATOM 0 H VAL B 25 -2.525 -5.206 0.121 1.00 0.77 H new ATOM 0 HA VAL B 25 -1.344 -7.716 0.907 1.00 0.90 H new ATOM 0 HB VAL B 25 -1.875 -5.087 2.363 1.00 1.03 H new ATOM 0 HG11 VAL B 25 -0.315 -5.875 4.092 1.00 1.21 H new ATOM 0 HG12 VAL B 25 -1.770 -6.894 3.991 1.00 1.21 H new ATOM 0 HG13 VAL B 25 -0.236 -7.462 3.290 1.00 1.21 H new ATOM 0 HG21 VAL B 25 0.557 -4.743 2.092 1.00 1.09 H new ATOM 0 HG22 VAL B 25 0.664 -6.273 1.189 1.00 1.09 H new ATOM 0 HG23 VAL B 25 -0.267 -4.910 0.524 1.00 1.09 H new ATOM 438 N PHE B 26 -4.207 -6.715 2.215 1.00 0.86 N ATOM 439 CA PHE B 26 -5.415 -7.081 2.959 1.00 0.92 C ATOM 440 C PHE B 26 -6.175 -8.246 2.316 1.00 0.86 C ATOM 441 O PHE B 26 -6.541 -9.208 2.988 1.00 0.95 O ATOM 442 CB PHE B 26 -6.328 -5.847 3.043 1.00 0.95 C ATOM 443 CG PHE B 26 -5.880 -4.811 4.047 1.00 1.09 C ATOM 444 CD1 PHE B 26 -4.542 -4.689 4.402 1.00 1.16 C ATOM 445 CD2 PHE B 26 -6.798 -3.951 4.629 1.00 1.23 C ATOM 446 CE1 PHE B 26 -4.131 -3.739 5.315 1.00 1.31 C ATOM 447 CE2 PHE B 26 -6.392 -2.998 5.545 1.00 1.39 C ATOM 448 CZ PHE B 26 -5.058 -2.893 5.888 1.00 1.41 C ATOM 0 H PHE B 26 -4.236 -5.766 1.843 1.00 0.86 H new ATOM 0 HA PHE B 26 -5.113 -7.414 3.952 1.00 0.92 H new ATOM 0 HB2 PHE B 26 -6.383 -5.382 2.059 1.00 0.95 H new ATOM 0 HB3 PHE B 26 -7.336 -6.172 3.299 1.00 0.95 H new ATOM 0 HD1 PHE B 26 -3.812 -5.348 3.956 1.00 1.16 H new ATOM 0 HD2 PHE B 26 -7.842 -4.026 4.364 1.00 1.23 H new ATOM 0 HE1 PHE B 26 -3.087 -3.658 5.580 1.00 1.31 H new ATOM 0 HE2 PHE B 26 -7.118 -2.335 5.992 1.00 1.39 H new ATOM 0 HZ PHE B 26 -4.741 -2.149 6.604 1.00 1.41 H new