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= 1.26 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.407 12.296 -4.842 1.00 0.49 N ATOM 214 CA ILE B 12 -6.959 11.037 -5.335 1.00 0.55 C ATOM 215 C ILE B 12 -5.842 10.017 -5.612 1.00 0.54 C ATOM 216 O ILE B 12 -6.010 8.822 -5.367 1.00 0.58 O ATOM 217 CB ILE B 12 -7.823 11.249 -6.607 1.00 0.63 C ATOM 218 CG1 ILE B 12 -8.455 9.931 -7.063 1.00 0.72 C ATOM 219 CG2 ILE B 12 -7.003 11.864 -7.733 1.00 0.62 C ATOM 220 CD1 ILE B 12 -9.429 9.347 -6.061 1.00 0.80 C ATOM 0 HA ILE B 12 -7.606 10.641 -4.553 1.00 0.55 H new ATOM 0 HB ILE B 12 -8.623 11.944 -6.352 1.00 0.63 H new ATOM 0 HG12 ILE B 12 -8.973 10.094 -8.008 1.00 0.72 H new ATOM 0 HG13 ILE B 12 -7.664 9.205 -7.254 1.00 0.72 H new ATOM 0 HG21 ILE B 12 -7.635 12.001 -8.611 1.00 0.62 H new ATOM 0 HG22 ILE B 12 -6.613 12.830 -7.413 1.00 0.62 H new ATOM 0 HG23 ILE B 12 -6.174 11.202 -7.983 1.00 0.62 H new ATOM 0 HD11 ILE B 12 -9.837 8.415 -6.451 1.00 0.80 H new ATOM 0 HD12 ILE B 12 -8.911 9.152 -5.122 1.00 0.80 H new ATOM 0 HD13 ILE B 12 -10.240 10.054 -5.888 1.00 0.80 H new ATOM 232 N ILE B 13 -4.700 10.502 -6.110 1.00 0.52 N ATOM 233 CA ILE B 13 -3.554 9.637 -6.411 1.00 0.55 C ATOM 234 C ILE B 13 -3.076 8.864 -5.165 1.00 0.53 C ATOM 235 O ILE B 13 -3.134 7.633 -5.145 1.00 0.57 O ATOM 236 CB ILE B 13 -2.387 10.453 -7.015 1.00 0.57 C ATOM 237 CG1 ILE B 13 -2.837 11.144 -8.305 1.00 0.61 C ATOM 238 CG2 ILE B 13 -1.187 9.553 -7.279 1.00 0.64 C ATOM 239 CD1 ILE B 13 -1.799 12.073 -8.895 1.00 0.66 C ATOM 0 H ILE B 13 -4.544 11.489 -6.313 1.00 0.52 H new ATOM 0 HA ILE B 13 -3.889 8.908 -7.148 1.00 0.55 H new ATOM 0 HB ILE B 13 -2.088 11.218 -6.298 1.00 0.57 H new ATOM 0 HG12 ILE B 13 -3.092 10.384 -9.043 1.00 0.61 H new ATOM 0 HG13 ILE B 13 -3.746 11.711 -8.104 1.00 0.61 H new ATOM 0 HG21 ILE B 13 -0.376 10.144 -7.704 1.00 0.64 H new ATOM 0 HG22 ILE B 13 -0.857 9.103 -6.343 1.00 0.64 H new ATOM 0 HG23 ILE B 13 -1.469 8.767 -7.980 1.00 0.64 H new ATOM 0 HD11 ILE B 13 -2.191 12.525 -9.806 1.00 0.66 H new ATOM 0 HD12 ILE B 13 -1.561 12.856 -8.175 1.00 0.66 H new ATOM 0 HD13 ILE B 13 -0.896 11.508 -9.129 1.00 0.66 H new ATOM 251 N PRO B 14 -2.613 9.551 -4.093 1.00 0.50 N ATOM 252 CA PRO B 14 -2.166 8.872 -2.872 1.00 0.52 C ATOM 253 C PRO B 14 -3.257 7.965 -2.298 1.00 0.51 C ATOM 254 O PRO B 14 -2.982 6.853 -1.858 1.00 0.54 O ATOM 255 CB PRO B 14 -1.851 10.020 -1.899 1.00 0.53 C ATOM 256 CG PRO B 14 -2.501 11.227 -2.488 1.00 0.49 C ATOM 257 CD PRO B 14 -2.498 11.013 -3.972 1.00 0.49 C ATOM 0 HA PRO B 14 -1.310 8.222 -3.057 1.00 0.52 H new ATOM 0 HB2 PRO B 14 -2.242 9.810 -0.903 1.00 0.53 H new ATOM 0 HB3 PRO B 14 -0.775 10.164 -1.796 1.00 0.53 H new ATOM 0 HG2 PRO B 14 -3.517 11.346 -2.113 1.00 0.49 H new ATOM 0 HG3 PRO B 14 -1.956 12.133 -2.223 1.00 0.49 H new ATOM 0 HD2 PRO B 14 -3.330 11.525 -4.456 1.00 0.49 H new ATOM 0 HD3 PRO B 14 -1.583 11.386 -4.432 1.00 0.49 H new ATOM 265 N CYS B 15 -4.503 8.448 -2.332 1.00 0.50 N ATOM 266 CA CYS B 15 -5.645 7.682 -1.831 1.00 0.54 C ATOM 267 C CYS B 15 -5.809 6.353 -2.579 1.00 0.58 C ATOM 268 O CYS B 15 -5.886 5.293 -1.955 1.00 0.61 O ATOM 269 CB CYS B 15 -6.933 8.500 -1.951 1.00 0.59 C ATOM 270 SG CYS B 15 -8.416 7.626 -1.399 1.00 0.72 S ATOM 0 H CYS B 15 -4.745 9.367 -2.702 1.00 0.50 H new ATOM 0 HA CYS B 15 -5.451 7.461 -0.781 1.00 0.54 H new ATOM 0 HB2 CYS B 15 -6.825 9.415 -1.368 1.00 0.59 H new ATOM 0 HB3 CYS B 15 -7.066 8.798 -2.991 1.00 0.59 H new ATOM 0 HG CYS B 15 -9.452 8.399 -1.537 1.00 0.72 H new ATOM 276 N VAL B 16 -5.861 6.404 -3.914 1.00 0.61 N ATOM 277 CA VAL B 16 -6.017 5.183 -4.705 1.00 0.66 C ATOM 278 C VAL B 16 -4.800 4.258 -4.551 1.00 0.66 C ATOM 279 O VAL B 16 -4.961 3.046 -4.413 1.00 0.69 O ATOM 280 CB VAL B 16 -6.307 5.472 -6.202 1.00 0.73 C ATOM 281 CG1 VAL B 16 -5.127 6.130 -6.892 1.00 0.73 C ATOM 282 CG2 VAL B 16 -6.707 4.196 -6.928 1.00 0.80 C ATOM 0 H VAL B 16 -5.798 7.263 -4.460 1.00 0.61 H new ATOM 0 HA VAL B 16 -6.892 4.669 -4.307 1.00 0.66 H new ATOM 0 HB VAL B 16 -7.140 6.174 -6.241 1.00 0.73 H new ATOM 0 HG11 VAL B 16 -5.373 6.314 -7.938 1.00 0.73 H new ATOM 0 HG12 VAL B 16 -4.899 7.076 -6.401 1.00 0.73 H new ATOM 0 HG13 VAL B 16 -4.259 5.473 -6.834 1.00 0.73 H new ATOM 0 HG21 VAL B 16 -6.906 4.421 -7.976 1.00 0.80 H new ATOM 0 HG22 VAL B 16 -5.897 3.470 -6.860 1.00 0.80 H new ATOM 0 HG23 VAL B 16 -7.605 3.782 -6.469 1.00 0.80 H new ATOM 292 N LEU B 17 -3.589 4.826 -4.545 1.00 0.64 N ATOM 293 CA LEU B 17 -2.377 4.023 -4.375 1.00 0.67 C ATOM 294 C LEU B 17 -2.383 3.298 -3.026 1.00 0.64 C ATOM 295 O LEU B 17 -2.215 2.080 -2.973 1.00 0.69 O ATOM 296 CB LEU B 17 -1.121 4.893 -4.500 1.00 0.69 C ATOM 297 CG LEU B 17 -0.530 4.985 -5.911 1.00 0.78 C ATOM 298 CD1 LEU B 17 -0.191 3.599 -6.431 1.00 0.86 C ATOM 299 CD2 LEU B 17 -1.486 5.691 -6.859 1.00 0.79 C ATOM 0 H LEU B 17 -3.424 5.827 -4.655 1.00 0.64 H new ATOM 0 HA LEU B 17 -2.362 3.276 -5.169 1.00 0.67 H new ATOM 0 HB2 LEU B 17 -1.360 5.900 -4.157 1.00 0.69 H new ATOM 0 HB3 LEU B 17 -0.358 4.500 -3.828 1.00 0.69 H new ATOM 0 HG LEU B 17 0.386 5.573 -5.859 1.00 0.78 H new ATOM 0 HD11 LEU B 17 0.228 3.679 -7.434 1.00 0.86 H new ATOM 0 HD12 LEU B 17 0.538 3.131 -5.770 1.00 0.86 H new ATOM 0 HD13 LEU B 17 -1.095 2.991 -6.463 1.00 0.86 H new ATOM 0 HD21 LEU B 17 -1.041 5.742 -7.853 1.00 0.79 H new ATOM 0 HD22 LEU B 17 -2.424 5.137 -6.909 1.00 0.79 H new ATOM 0 HD23 LEU B 17 -1.680 6.700 -6.496 1.00 0.79 H new ATOM 311 N ILE B 18 -2.603 4.043 -1.939 1.00 0.58 N ATOM 312 CA ILE B 18 -2.653 3.446 -0.607 1.00 0.59 C ATOM 313 C ILE B 18 -3.772 2.405 -0.523 1.00 0.61 C ATOM 314 O ILE B 18 -3.570 1.308 0.000 1.00 0.65 O ATOM 315 CB ILE B 18 -2.855 4.521 0.484 1.00 0.58 C ATOM 316 CG1 ILE B 18 -1.674 5.496 0.487 1.00 0.59 C ATOM 317 CG2 ILE B 18 -3.027 3.881 1.856 1.00 0.65 C ATOM 318 CD1 ILE B 18 -0.346 4.857 0.844 1.00 0.70 C ATOM 0 H ILE B 18 -2.748 5.052 -1.957 1.00 0.58 H new ATOM 0 HA ILE B 18 -1.696 2.955 -0.432 1.00 0.59 H new ATOM 0 HB ILE B 18 -3.766 5.074 0.257 1.00 0.58 H new ATOM 0 HG12 ILE B 18 -1.592 5.954 -0.499 1.00 0.59 H new ATOM 0 HG13 ILE B 18 -1.881 6.299 1.195 1.00 0.59 H new ATOM 0 HG21 ILE B 18 -3.167 4.660 2.606 1.00 0.65 H new ATOM 0 HG22 ILE B 18 -3.898 3.226 1.845 1.00 0.65 H new ATOM 0 HG23 ILE B 18 -2.138 3.299 2.100 1.00 0.65 H new ATOM 0 HD11 ILE B 18 0.439 5.613 0.824 1.00 0.70 H new ATOM 0 HD12 ILE B 18 -0.407 4.424 1.842 1.00 0.70 H new ATOM 0 HD13 ILE B 18 -0.114 4.074 0.123 1.00 0.70 H new ATOM 330 N THR B 19 -4.944 2.741 -1.067 1.00 0.61 N ATOM 331 CA THR B 19 -6.081 1.817 -1.071 1.00 0.66 C ATOM 332 C THR B 19 -5.734 0.537 -1.834 1.00 0.70 C ATOM 333 O THR B 19 -5.971 -0.570 -1.346 1.00 0.72 O ATOM 334 CB THR B 19 -7.338 2.455 -1.704 1.00 0.71 C ATOM 335 OG1 THR B 19 -7.679 3.662 -1.012 1.00 0.70 O ATOM 336 CG2 THR B 19 -8.521 1.498 -1.661 1.00 0.82 C ATOM 0 H THR B 19 -5.130 3.641 -1.508 1.00 0.61 H new ATOM 0 HA THR B 19 -6.299 1.579 -0.030 1.00 0.66 H new ATOM 0 HB THR B 19 -7.110 2.680 -2.746 1.00 0.71 H new ATOM 0 HG1 THR B 19 -6.934 4.296 -1.074 1.00 0.70 H new ATOM 0 HG21 THR B 19 -9.391 1.974 -2.113 1.00 0.82 H new ATOM 0 HG22 THR B 19 -8.276 0.591 -2.214 1.00 0.82 H new ATOM 0 HG23 THR B 19 -8.745 1.242 -0.625 1.00 0.82 H new ATOM 344 N SER B 20 -5.152 0.697 -3.025 1.00 0.73 N ATOM 345 CA SER B 20 -4.753 -0.445 -3.852 1.00 0.80 C ATOM 346 C SER B 20 -3.751 -1.326 -3.111 1.00 0.79 C ATOM 347 O SER B 20 -3.962 -2.531 -2.972 1.00 0.82 O ATOM 348 CB SER B 20 -4.146 0.030 -5.176 1.00 0.87 C ATOM 349 OG SER B 20 -3.750 -1.066 -5.983 1.00 0.98 O ATOM 0 H SER B 20 -4.946 1.606 -3.439 1.00 0.73 H new ATOM 0 HA SER B 20 -5.647 -1.032 -4.065 1.00 0.80 H new ATOM 0 HB2 SER B 20 -4.873 0.637 -5.715 1.00 0.87 H new ATOM 0 HB3 SER B 20 -3.285 0.667 -4.976 1.00 0.87 H new ATOM 0 HG SER B 20 -3.368 -0.733 -6.822 1.00 0.98 H new ATOM 355 N LEU B 21 -2.672 -0.715 -2.612 1.00 0.77 N ATOM 356 CA LEU B 21 -1.655 -1.453 -1.862 1.00 0.79 C ATOM 357 C LEU B 21 -2.271 -2.152 -0.649 1.00 0.76 C ATOM 358 O LEU B 21 -2.008 -3.338 -0.407 1.00 0.78 O ATOM 359 CB LEU B 21 -0.521 -0.522 -1.413 1.00 0.82 C ATOM 360 CG LEU B 21 0.644 -0.378 -2.401 1.00 0.92 C ATOM 361 CD1 LEU B 21 1.280 -1.732 -2.670 1.00 1.01 C ATOM 362 CD2 LEU B 21 0.185 0.262 -3.703 1.00 0.94 C ATOM 0 H LEU B 21 -2.482 0.282 -2.714 1.00 0.77 H new ATOM 0 HA LEU B 21 -1.239 -2.211 -2.526 1.00 0.79 H new ATOM 0 HB2 LEU B 21 -0.939 0.467 -1.224 1.00 0.82 H new ATOM 0 HB3 LEU B 21 -0.128 -0.888 -0.465 1.00 0.82 H new ATOM 0 HG LEU B 21 1.390 0.277 -1.950 1.00 0.92 H new ATOM 0 HD11 LEU B 21 2.105 -1.613 -3.373 1.00 1.01 H new ATOM 0 HD12 LEU B 21 1.656 -2.149 -1.736 1.00 1.01 H new ATOM 0 HD13 LEU B 21 0.536 -2.406 -3.095 1.00 1.01 H new ATOM 0 HD21 LEU B 21 1.032 0.351 -4.383 1.00 0.94 H new ATOM 0 HD22 LEU B 21 -0.585 -0.358 -4.162 1.00 0.94 H new ATOM 0 HD23 LEU B 21 -0.221 1.252 -3.498 1.00 0.94 H new ATOM 374 N ALA B 22 -3.113 -1.430 0.099 1.00 0.72 N ATOM 375 CA ALA B 22 -3.774 -2.015 1.260 1.00 0.73 C ATOM 376 C ALA B 22 -4.562 -3.243 0.849 1.00 0.74 C ATOM 377 O ALA B 22 -4.337 -4.310 1.379 1.00 0.77 O ATOM 378 CB ALA B 22 -4.687 -1.018 1.955 1.00 0.73 C ATOM 0 H ALA B 22 -3.348 -0.453 -0.079 1.00 0.72 H new ATOM 0 HA ALA B 22 -2.998 -2.302 1.969 1.00 0.73 H new ATOM 0 HB1 ALA B 22 -5.159 -1.495 2.814 1.00 0.73 H new ATOM 0 HB2 ALA B 22 -4.102 -0.162 2.291 1.00 0.73 H new ATOM 0 HB3 ALA B 22 -5.455 -0.682 1.259 1.00 0.73 H new ATOM 384 N ILE B 23 -5.453 -3.094 -0.124 1.00 0.75 N ATOM 385 CA ILE B 23 -6.248 -4.222 -0.622 1.00 0.80 C ATOM 386 C ILE B 23 -5.345 -5.379 -1.057 1.00 0.82 C ATOM 387 O ILE B 23 -5.593 -6.521 -0.690 1.00 0.86 O ATOM 388 CB ILE B 23 -7.154 -3.795 -1.799 1.00 0.86 C ATOM 389 CG1 ILE B 23 -8.220 -2.802 -1.321 1.00 0.87 C ATOM 390 CG2 ILE B 23 -7.805 -5.006 -2.452 1.00 0.95 C ATOM 391 CD1 ILE B 23 -9.115 -3.342 -0.223 1.00 0.90 C ATOM 0 H ILE B 23 -5.647 -2.206 -0.587 1.00 0.75 H new ATOM 0 HA ILE B 23 -6.882 -4.558 0.199 1.00 0.80 H new ATOM 0 HB ILE B 23 -6.531 -3.303 -2.546 1.00 0.86 H new ATOM 0 HG12 ILE B 23 -7.726 -1.899 -0.962 1.00 0.87 H new ATOM 0 HG13 ILE B 23 -8.838 -2.511 -2.170 1.00 0.87 H new ATOM 0 HG21 ILE B 23 -8.437 -4.678 -3.277 1.00 0.95 H new ATOM 0 HG22 ILE B 23 -7.032 -5.675 -2.831 1.00 0.95 H new ATOM 0 HG23 ILE B 23 -8.413 -5.533 -1.717 1.00 0.95 H new ATOM 0 HD11 ILE B 23 -9.842 -2.581 0.061 1.00 0.90 H new ATOM 0 HD12 ILE B 23 -9.638 -4.228 -0.583 1.00 0.90 H new ATOM 0 HD13 ILE B 23 -8.509 -3.606 0.644 1.00 0.90 H new ATOM 403 N LEU B 24 -4.282 -5.076 -1.809 1.00 0.83 N ATOM 404 CA LEU B 24 -3.337 -6.110 -2.254 1.00 0.89 C ATOM 405 C LEU B 24 -2.800 -6.909 -1.061 1.00 0.88 C ATOM 406 O LEU B 24 -2.680 -8.132 -1.124 1.00 0.93 O ATOM 407 CB LEU B 24 -2.175 -5.484 -3.029 1.00 0.94 C ATOM 408 CG LEU B 24 -2.553 -4.835 -4.363 1.00 1.00 C ATOM 409 CD1 LEU B 24 -1.334 -4.196 -5.008 1.00 1.08 C ATOM 410 CD2 LEU B 24 -3.177 -5.861 -5.298 1.00 1.09 C ATOM 0 H LEU B 24 -4.054 -4.132 -2.121 1.00 0.83 H new ATOM 0 HA LEU B 24 -3.874 -6.790 -2.915 1.00 0.89 H new ATOM 0 HB2 LEU B 24 -1.703 -4.731 -2.398 1.00 0.94 H new ATOM 0 HB3 LEU B 24 -1.428 -6.255 -3.218 1.00 0.94 H new ATOM 0 HG LEU B 24 -3.289 -4.054 -4.170 1.00 1.00 H new ATOM 0 HD11 LEU B 24 -1.621 -3.739 -5.955 1.00 1.08 H new ATOM 0 HD12 LEU B 24 -0.930 -3.432 -4.344 1.00 1.08 H new ATOM 0 HD13 LEU B 24 -0.576 -4.958 -5.188 1.00 1.08 H new ATOM 0 HD21 LEU B 24 -3.439 -5.382 -6.241 1.00 1.09 H new ATOM 0 HD22 LEU B 24 -2.464 -6.664 -5.485 1.00 1.09 H new ATOM 0 HD23 LEU B 24 -4.075 -6.273 -4.838 1.00 1.09 H new ATOM 422 N VAL B 25 -2.492 -6.206 0.026 1.00 0.83 N ATOM 423 CA VAL B 25 -1.989 -6.845 1.247 1.00 0.86 C ATOM 424 C VAL B 25 -3.136 -7.430 2.091 1.00 0.84 C ATOM 425 O VAL B 25 -2.988 -8.461 2.746 1.00 0.88 O ATOM 426 CB VAL B 25 -1.208 -5.826 2.108 1.00 0.87 C ATOM 427 CG1 VAL B 25 -0.701 -6.458 3.397 1.00 0.95 C ATOM 428 CG2 VAL B 25 -0.059 -5.233 1.313 1.00 0.91 C ATOM 0 H VAL B 25 -2.581 -5.192 0.090 1.00 0.83 H new ATOM 0 HA VAL B 25 -1.329 -7.655 0.938 1.00 0.86 H new ATOM 0 HB VAL B 25 -1.894 -5.024 2.383 1.00 0.87 H new ATOM 0 HG11 VAL B 25 -0.157 -5.713 3.978 1.00 0.95 H new ATOM 0 HG12 VAL B 25 -1.546 -6.825 3.979 1.00 0.95 H new ATOM 0 HG13 VAL B 25 -0.037 -7.289 3.158 1.00 0.95 H new ATOM 0 HG21 VAL B 25 0.481 -4.517 1.933 1.00 0.91 H new ATOM 0 HG22 VAL B 25 0.618 -6.029 1.003 1.00 0.91 H new ATOM 0 HG23 VAL B 25 -0.450 -4.726 0.431 1.00 0.91 H new ATOM 438 N PHE B 26 -4.257 -6.722 2.086 1.00 0.81 N ATOM 439 CA PHE B 26 -5.446 -7.071 2.850 1.00 0.84 C ATOM 440 C PHE B 26 -6.243 -8.231 2.240 1.00 0.85 C ATOM 441 O PHE B 26 -5.731 -9.340 2.107 1.00 0.86 O ATOM 442 CB PHE B 26 -6.335 -5.820 2.968 1.00 0.84 C ATOM 443 CG PHE B 26 -5.853 -4.804 3.977 1.00 0.86 C ATOM 444 CD1 PHE B 26 -4.524 -4.772 4.382 1.00 0.88 C ATOM 445 CD2 PHE B 26 -6.729 -3.875 4.516 1.00 0.91 C ATOM 446 CE1 PHE B 26 -4.083 -3.842 5.299 1.00 0.92 C ATOM 447 CE2 PHE B 26 -6.292 -2.940 5.435 1.00 0.96 C ATOM 448 CZ PHE B 26 -4.968 -2.924 5.828 1.00 0.95 C ATOM 0 H PHE B 26 -4.367 -5.869 1.538 1.00 0.81 H new ATOM 0 HA PHE B 26 -5.121 -7.415 3.832 1.00 0.84 H new ATOM 0 HB2 PHE B 26 -6.399 -5.341 1.991 1.00 0.84 H new ATOM 0 HB3 PHE B 26 -7.344 -6.131 3.237 1.00 0.84 H new ATOM 0 HD1 PHE B 26 -3.826 -5.487 3.972 1.00 0.88 H new ATOM 0 HD2 PHE B 26 -7.766 -3.882 4.214 1.00 0.91 H new ATOM 0 HE1 PHE B 26 -3.047 -3.832 5.603 1.00 0.92 H new ATOM 0 HE2 PHE B 26 -6.986 -2.222 5.846 1.00 0.96 H new ATOM 0 HZ PHE B 26 -4.626 -2.195 6.548 1.00 0.95 H new