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 63:sc= 1.3 USER MOD Single : B 20 SER OG : rot 63:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 213 N ILE B 12 -6.467 12.407 -4.683 1.00 0.28 N ATOM 214 CA ILE B 12 -6.947 11.180 -5.335 1.00 0.29 C ATOM 215 C ILE B 12 -5.824 10.155 -5.594 1.00 0.27 C ATOM 216 O ILE B 12 -6.019 8.957 -5.386 1.00 0.28 O ATOM 217 CB ILE B 12 -7.704 11.480 -6.659 1.00 0.36 C ATOM 218 CG1 ILE B 12 -8.400 10.217 -7.177 1.00 0.44 C ATOM 219 CG2 ILE B 12 -6.771 12.037 -7.729 1.00 0.41 C ATOM 220 CD1 ILE B 12 -9.480 9.695 -6.253 1.00 0.49 C ATOM 0 HA ILE B 12 -7.645 10.734 -4.627 1.00 0.29 H new ATOM 0 HB ILE B 12 -8.455 12.239 -6.440 1.00 0.36 H new ATOM 0 HG12 ILE B 12 -8.839 10.429 -8.152 1.00 0.44 H new ATOM 0 HG13 ILE B 12 -7.654 9.437 -7.326 1.00 0.44 H new ATOM 0 HG21 ILE B 12 -7.338 12.234 -8.639 1.00 0.41 H new ATOM 0 HG22 ILE B 12 -6.322 12.964 -7.373 1.00 0.41 H new ATOM 0 HG23 ILE B 12 -5.986 11.311 -7.940 1.00 0.41 H new ATOM 0 HD11 ILE B 12 -9.928 8.800 -6.685 1.00 0.49 H new ATOM 0 HD12 ILE B 12 -9.043 9.451 -5.285 1.00 0.49 H new ATOM 0 HD13 ILE B 12 -10.248 10.458 -6.123 1.00 0.49 H new ATOM 232 N ILE B 13 -4.662 10.622 -6.053 1.00 0.27 N ATOM 233 CA ILE B 13 -3.536 9.727 -6.347 1.00 0.31 C ATOM 234 C ILE B 13 -3.085 8.928 -5.109 1.00 0.29 C ATOM 235 O ILE B 13 -3.158 7.694 -5.114 1.00 0.30 O ATOM 236 CB ILE B 13 -2.346 10.502 -6.956 1.00 0.35 C ATOM 237 CG1 ILE B 13 -2.764 11.131 -8.289 1.00 0.39 C ATOM 238 CG2 ILE B 13 -1.148 9.583 -7.146 1.00 0.44 C ATOM 239 CD1 ILE B 13 -1.666 11.929 -8.959 1.00 0.44 C ATOM 0 H ILE B 13 -4.474 11.609 -6.229 1.00 0.27 H new ATOM 0 HA ILE B 13 -3.894 9.009 -7.085 1.00 0.31 H new ATOM 0 HB ILE B 13 -2.054 11.296 -6.269 1.00 0.35 H new ATOM 0 HG12 ILE B 13 -3.091 10.342 -8.966 1.00 0.39 H new ATOM 0 HG13 ILE B 13 -3.622 11.782 -8.120 1.00 0.39 H new ATOM 0 HG21 ILE B 13 -0.321 10.148 -7.576 1.00 0.44 H new ATOM 0 HG22 ILE B 13 -0.846 9.175 -6.182 1.00 0.44 H new ATOM 0 HG23 ILE B 13 -1.418 8.767 -7.817 1.00 0.44 H new ATOM 0 HD11 ILE B 13 -2.037 12.343 -9.897 1.00 0.44 H new ATOM 0 HD12 ILE B 13 -1.354 12.741 -8.302 1.00 0.44 H new ATOM 0 HD13 ILE B 13 -0.815 11.279 -9.161 1.00 0.44 H new ATOM 251 N PRO B 14 -2.631 9.595 -4.021 1.00 0.30 N ATOM 252 CA PRO B 14 -2.209 8.895 -2.805 1.00 0.33 C ATOM 253 C PRO B 14 -3.306 7.967 -2.284 1.00 0.29 C ATOM 254 O PRO B 14 -3.033 6.848 -1.857 1.00 0.32 O ATOM 255 CB PRO B 14 -1.931 10.020 -1.797 1.00 0.39 C ATOM 256 CG PRO B 14 -2.547 11.243 -2.389 1.00 0.36 C ATOM 257 CD PRO B 14 -2.498 11.051 -3.876 1.00 0.32 C ATOM 0 HA PRO B 14 -1.341 8.260 -2.981 1.00 0.33 H new ATOM 0 HB2 PRO B 14 -2.366 9.792 -0.824 1.00 0.39 H new ATOM 0 HB3 PRO B 14 -0.860 10.154 -1.643 1.00 0.39 H new ATOM 0 HG2 PRO B 14 -3.574 11.368 -2.045 1.00 0.36 H new ATOM 0 HG3 PRO B 14 -2.000 12.138 -2.093 1.00 0.36 H new ATOM 0 HD2 PRO B 14 -3.305 11.583 -4.379 1.00 0.32 H new ATOM 0 HD3 PRO B 14 -1.563 11.416 -4.300 1.00 0.32 H new ATOM 265 N CYS B 15 -4.552 8.434 -2.349 1.00 0.26 N ATOM 266 CA CYS B 15 -5.696 7.642 -1.900 1.00 0.25 C ATOM 267 C CYS B 15 -5.820 6.331 -2.685 1.00 0.23 C ATOM 268 O CYS B 15 -5.912 5.254 -2.090 1.00 0.25 O ATOM 269 CB CYS B 15 -6.987 8.450 -2.042 1.00 0.27 C ATOM 270 SG CYS B 15 -8.454 7.616 -1.390 1.00 0.36 S ATOM 0 H CYS B 15 -4.795 9.357 -2.708 1.00 0.26 H new ATOM 0 HA CYS B 15 -5.532 7.395 -0.851 1.00 0.25 H new ATOM 0 HB2 CYS B 15 -6.865 9.403 -1.528 1.00 0.27 H new ATOM 0 HB3 CYS B 15 -7.148 8.675 -3.096 1.00 0.27 H new ATOM 0 HG CYS B 15 -9.495 8.378 -1.553 1.00 0.36 H new ATOM 276 N VAL B 16 -5.820 6.411 -4.019 1.00 0.24 N ATOM 277 CA VAL B 16 -5.938 5.215 -4.837 1.00 0.26 C ATOM 278 C VAL B 16 -4.731 4.281 -4.680 1.00 0.27 C ATOM 279 O VAL B 16 -4.904 3.061 -4.646 1.00 0.29 O ATOM 280 CB VAL B 16 -6.181 5.527 -6.332 1.00 0.32 C ATOM 281 CG1 VAL B 16 -7.483 6.288 -6.519 1.00 0.36 C ATOM 282 CG2 VAL B 16 -5.023 6.288 -6.948 1.00 0.35 C ATOM 0 H VAL B 16 -5.740 7.282 -4.544 1.00 0.24 H new ATOM 0 HA VAL B 16 -6.821 4.698 -4.462 1.00 0.26 H new ATOM 0 HB VAL B 16 -6.257 4.573 -6.853 1.00 0.32 H new ATOM 0 HG11 VAL B 16 -7.634 6.497 -7.578 1.00 0.36 H new ATOM 0 HG12 VAL B 16 -8.312 5.687 -6.146 1.00 0.36 H new ATOM 0 HG13 VAL B 16 -7.438 7.227 -5.967 1.00 0.36 H new ATOM 0 HG21 VAL B 16 -5.236 6.486 -7.999 1.00 0.35 H new ATOM 0 HG22 VAL B 16 -4.887 7.232 -6.421 1.00 0.35 H new ATOM 0 HG23 VAL B 16 -4.113 5.693 -6.868 1.00 0.35 H new ATOM 292 N LEU B 17 -3.508 4.826 -4.575 1.00 0.29 N ATOM 293 CA LEU B 17 -2.343 3.960 -4.418 1.00 0.34 C ATOM 294 C LEU B 17 -2.320 3.285 -3.037 1.00 0.32 C ATOM 295 O LEU B 17 -2.067 2.083 -2.949 1.00 0.34 O ATOM 296 CB LEU B 17 -1.032 4.706 -4.723 1.00 0.41 C ATOM 297 CG LEU B 17 -0.798 6.018 -3.979 1.00 0.41 C ATOM 298 CD1 LEU B 17 -0.071 5.777 -2.668 1.00 0.45 C ATOM 299 CD2 LEU B 17 -0.018 6.983 -4.854 1.00 0.46 C ATOM 0 H LEU B 17 -3.310 5.826 -4.595 1.00 0.29 H new ATOM 0 HA LEU B 17 -2.429 3.163 -5.157 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -0.201 4.037 -4.501 1.00 0.41 H new ATOM 0 HB3 LEU B 17 -0.999 4.912 -5.793 1.00 0.41 H new ATOM 0 HG LEU B 17 -1.767 6.460 -3.748 1.00 0.41 H new ATOM 0 HD11 LEU B 17 0.083 6.728 -2.157 1.00 0.45 H new ATOM 0 HD12 LEU B 17 -0.668 5.119 -2.037 1.00 0.45 H new ATOM 0 HD13 LEU B 17 0.894 5.311 -2.867 1.00 0.45 H new ATOM 0 HD21 LEU B 17 0.143 7.916 -4.313 1.00 0.46 H new ATOM 0 HD22 LEU B 17 0.945 6.543 -5.113 1.00 0.46 H new ATOM 0 HD23 LEU B 17 -0.581 7.185 -5.765 1.00 0.46 H new ATOM 311 N ILE B 18 -2.619 4.028 -1.961 1.00 0.31 N ATOM 312 CA ILE B 18 -2.642 3.421 -0.627 1.00 0.32 C ATOM 313 C ILE B 18 -3.782 2.406 -0.525 1.00 0.28 C ATOM 314 O ILE B 18 -3.620 1.344 0.074 1.00 0.29 O ATOM 315 CB ILE B 18 -2.710 4.453 0.536 1.00 0.36 C ATOM 316 CG1 ILE B 18 -4.002 5.271 0.518 1.00 0.34 C ATOM 317 CG2 ILE B 18 -1.502 5.375 0.506 1.00 0.42 C ATOM 318 CD1 ILE B 18 -5.111 4.653 1.336 1.00 0.37 C ATOM 0 H ILE B 18 -2.842 5.023 -1.987 1.00 0.31 H new ATOM 0 HA ILE B 18 -1.687 2.910 -0.508 1.00 0.32 H new ATOM 0 HB ILE B 18 -2.702 3.882 1.465 1.00 0.36 H new ATOM 0 HG12 ILE B 18 -3.795 6.272 0.896 1.00 0.34 H new ATOM 0 HG13 ILE B 18 -4.339 5.383 -0.513 1.00 0.34 H new ATOM 0 HG21 ILE B 18 -1.569 6.089 1.327 1.00 0.42 H new ATOM 0 HG22 ILE B 18 -0.591 4.785 0.611 1.00 0.42 H new ATOM 0 HG23 ILE B 18 -1.478 5.913 -0.442 1.00 0.42 H new ATOM 0 HD11 ILE B 18 -5.999 5.283 1.281 1.00 0.37 H new ATOM 0 HD12 ILE B 18 -5.344 3.663 0.944 1.00 0.37 H new ATOM 0 HD13 ILE B 18 -4.792 4.566 2.375 1.00 0.37 H new ATOM 330 N THR B 19 -4.927 2.723 -1.141 1.00 0.25 N ATOM 331 CA THR B 19 -6.071 1.809 -1.133 1.00 0.25 C ATOM 332 C THR B 19 -5.724 0.526 -1.886 1.00 0.24 C ATOM 333 O THR B 19 -5.963 -0.578 -1.392 1.00 0.26 O ATOM 334 CB THR B 19 -7.328 2.444 -1.773 1.00 0.29 C ATOM 335 OG1 THR B 19 -7.679 3.647 -1.080 1.00 0.32 O ATOM 336 CG2 THR B 19 -8.507 1.482 -1.740 1.00 0.39 C ATOM 0 H THR B 19 -5.084 3.596 -1.645 1.00 0.25 H new ATOM 0 HA THR B 19 -6.295 1.586 -0.090 1.00 0.25 H new ATOM 0 HB THR B 19 -7.094 2.673 -2.813 1.00 0.29 H new ATOM 0 HG1 THR B 19 -6.953 4.300 -1.169 1.00 0.32 H new ATOM 0 HG21 THR B 19 -9.376 1.956 -2.197 1.00 0.39 H new ATOM 0 HG22 THR B 19 -8.254 0.578 -2.293 1.00 0.39 H new ATOM 0 HG23 THR B 19 -8.736 1.223 -0.706 1.00 0.39 H new ATOM 344 N SER B 20 -5.138 0.681 -3.075 1.00 0.26 N ATOM 345 CA SER B 20 -4.736 -0.464 -3.893 1.00 0.29 C ATOM 346 C SER B 20 -3.742 -1.341 -3.138 1.00 0.27 C ATOM 347 O SER B 20 -3.944 -2.549 -3.016 1.00 0.28 O ATOM 348 CB SER B 20 -4.111 -0.001 -5.212 1.00 0.35 C ATOM 349 OG SER B 20 -5.022 0.784 -5.964 1.00 0.37 O ATOM 0 H SER B 20 -4.931 1.588 -3.492 1.00 0.26 H new ATOM 0 HA SER B 20 -5.631 -1.046 -4.113 1.00 0.29 H new ATOM 0 HB2 SER B 20 -3.211 0.578 -5.007 1.00 0.35 H new ATOM 0 HB3 SER B 20 -3.806 -0.869 -5.797 1.00 0.35 H new ATOM 0 HG SER B 20 -5.239 1.600 -5.466 1.00 0.37 H new ATOM 355 N LEU B 21 -2.682 -0.726 -2.611 1.00 0.28 N ATOM 356 CA LEU B 21 -1.674 -1.462 -1.847 1.00 0.30 C ATOM 357 C LEU B 21 -2.310 -2.176 -0.653 1.00 0.26 C ATOM 358 O LEU B 21 -2.037 -3.360 -0.406 1.00 0.27 O ATOM 359 CB LEU B 21 -0.567 -0.517 -1.372 1.00 0.36 C ATOM 360 CG LEU B 21 0.628 -0.371 -2.324 1.00 0.45 C ATOM 361 CD1 LEU B 21 0.176 0.037 -3.719 1.00 0.47 C ATOM 362 CD2 LEU B 21 1.617 0.642 -1.770 1.00 0.53 C ATOM 0 H LEU B 21 -2.500 0.274 -2.698 1.00 0.28 H new ATOM 0 HA LEU B 21 -1.235 -2.214 -2.502 1.00 0.30 H new ATOM 0 HB2 LEU B 21 -1.001 0.469 -1.207 1.00 0.36 H new ATOM 0 HB3 LEU B 21 -0.201 -0.870 -0.408 1.00 0.36 H new ATOM 0 HG LEU B 21 1.119 -1.341 -2.403 1.00 0.45 H new ATOM 0 HD11 LEU B 21 1.045 0.132 -4.370 1.00 0.47 H new ATOM 0 HD12 LEU B 21 -0.496 -0.722 -4.120 1.00 0.47 H new ATOM 0 HD13 LEU B 21 -0.345 0.993 -3.668 1.00 0.47 H new ATOM 0 HD21 LEU B 21 2.461 0.738 -2.453 1.00 0.53 H new ATOM 0 HD22 LEU B 21 1.126 1.609 -1.662 1.00 0.53 H new ATOM 0 HD23 LEU B 21 1.975 0.307 -0.797 1.00 0.53 H new ATOM 374 N ALA B 22 -3.178 -1.464 0.075 1.00 0.26 N ATOM 375 CA ALA B 22 -3.858 -2.054 1.221 1.00 0.28 C ATOM 376 C ALA B 22 -4.629 -3.299 0.811 1.00 0.26 C ATOM 377 O ALA B 22 -4.376 -4.364 1.334 1.00 0.27 O ATOM 378 CB ALA B 22 -4.791 -1.059 1.894 1.00 0.33 C ATOM 0 H ALA B 22 -3.420 -0.491 -0.110 1.00 0.26 H new ATOM 0 HA ALA B 22 -3.090 -2.336 1.941 1.00 0.28 H new ATOM 0 HB1 ALA B 22 -5.280 -1.536 2.744 1.00 0.33 H new ATOM 0 HB2 ALA B 22 -4.217 -0.199 2.241 1.00 0.33 H new ATOM 0 HB3 ALA B 22 -5.546 -0.728 1.181 1.00 0.33 H new ATOM 384 N ILE B 23 -5.544 -3.168 -0.144 1.00 0.27 N ATOM 385 CA ILE B 23 -6.330 -4.318 -0.624 1.00 0.29 C ATOM 386 C ILE B 23 -5.416 -5.457 -1.096 1.00 0.26 C ATOM 387 O ILE B 23 -5.680 -6.622 -0.807 1.00 0.29 O ATOM 388 CB ILE B 23 -7.286 -3.914 -1.769 1.00 0.35 C ATOM 389 CG1 ILE B 23 -8.184 -2.747 -1.337 1.00 0.40 C ATOM 390 CG2 ILE B 23 -8.133 -5.101 -2.208 1.00 0.41 C ATOM 391 CD1 ILE B 23 -9.051 -3.047 -0.131 1.00 0.48 C ATOM 0 H ILE B 23 -5.765 -2.285 -0.604 1.00 0.27 H new ATOM 0 HA ILE B 23 -6.926 -4.668 0.219 1.00 0.29 H new ATOM 0 HB ILE B 23 -6.682 -3.590 -2.617 1.00 0.35 H new ATOM 0 HG12 ILE B 23 -7.557 -1.883 -1.115 1.00 0.40 H new ATOM 0 HG13 ILE B 23 -8.826 -2.468 -2.172 1.00 0.40 H new ATOM 0 HG21 ILE B 23 -8.799 -4.794 -3.015 1.00 0.41 H new ATOM 0 HG22 ILE B 23 -7.483 -5.902 -2.559 1.00 0.41 H new ATOM 0 HG23 ILE B 23 -8.725 -5.457 -1.365 1.00 0.41 H new ATOM 0 HD11 ILE B 23 -9.655 -2.172 0.110 1.00 0.48 H new ATOM 0 HD12 ILE B 23 -9.706 -3.890 -0.354 1.00 0.48 H new ATOM 0 HD13 ILE B 23 -8.417 -3.296 0.720 1.00 0.48 H new ATOM 403 N LEU B 24 -4.327 -5.121 -1.793 1.00 0.24 N ATOM 404 CA LEU B 24 -3.379 -6.140 -2.256 1.00 0.25 C ATOM 405 C LEU B 24 -2.826 -6.936 -1.070 1.00 0.23 C ATOM 406 O LEU B 24 -2.715 -8.160 -1.128 1.00 0.26 O ATOM 407 CB LEU B 24 -2.226 -5.502 -3.036 1.00 0.29 C ATOM 408 CG LEU B 24 -2.610 -4.899 -4.388 1.00 0.35 C ATOM 409 CD1 LEU B 24 -1.400 -4.248 -5.041 1.00 0.41 C ATOM 410 CD2 LEU B 24 -3.200 -5.965 -5.299 1.00 0.42 C ATOM 0 H LEU B 24 -4.081 -4.164 -2.047 1.00 0.24 H new ATOM 0 HA LEU B 24 -3.915 -6.818 -2.921 1.00 0.25 H new ATOM 0 HB2 LEU B 24 -1.781 -4.720 -2.421 1.00 0.29 H new ATOM 0 HB3 LEU B 24 -1.457 -6.257 -3.198 1.00 0.29 H new ATOM 0 HG LEU B 24 -3.367 -4.132 -4.222 1.00 0.35 H new ATOM 0 HD11 LEU B 24 -1.690 -3.824 -6.002 1.00 0.41 H new ATOM 0 HD12 LEU B 24 -1.020 -3.457 -4.395 1.00 0.41 H new ATOM 0 HD13 LEU B 24 -0.623 -4.996 -5.194 1.00 0.41 H new ATOM 0 HD21 LEU B 24 -3.467 -5.518 -6.256 1.00 0.42 H new ATOM 0 HD22 LEU B 24 -2.465 -6.754 -5.459 1.00 0.42 H new ATOM 0 HD23 LEU B 24 -4.091 -6.388 -4.835 1.00 0.42 H new ATOM 422 N VAL B 25 -2.496 -6.232 0.010 1.00 0.23 N ATOM 423 CA VAL B 25 -1.974 -6.876 1.221 1.00 0.26 C ATOM 424 C VAL B 25 -3.105 -7.474 2.080 1.00 0.29 C ATOM 425 O VAL B 25 -3.018 -8.604 2.561 1.00 0.32 O ATOM 426 CB VAL B 25 -1.175 -5.858 2.066 1.00 0.32 C ATOM 427 CG1 VAL B 25 -0.781 -6.441 3.416 1.00 0.39 C ATOM 428 CG2 VAL B 25 0.054 -5.391 1.303 1.00 0.36 C ATOM 0 H VAL B 25 -2.579 -5.217 0.075 1.00 0.23 H new ATOM 0 HA VAL B 25 -1.319 -7.687 0.902 1.00 0.26 H new ATOM 0 HB VAL B 25 -1.819 -4.999 2.255 1.00 0.32 H new ATOM 0 HG11 VAL B 25 -0.221 -5.698 3.984 1.00 0.39 H new ATOM 0 HG12 VAL B 25 -1.679 -6.718 3.968 1.00 0.39 H new ATOM 0 HG13 VAL B 25 -0.161 -7.325 3.264 1.00 0.39 H new ATOM 0 HG21 VAL B 25 0.608 -4.674 1.909 1.00 0.36 H new ATOM 0 HG22 VAL B 25 0.691 -6.247 1.080 1.00 0.36 H new ATOM 0 HG23 VAL B 25 -0.255 -4.916 0.372 1.00 0.36 H new ATOM 438 N PHE B 26 -4.146 -6.674 2.268 1.00 0.30 N ATOM 439 CA PHE B 26 -5.326 -7.022 3.070 1.00 0.37 C ATOM 440 C PHE B 26 -6.097 -8.224 2.516 1.00 0.38 C ATOM 441 O PHE B 26 -6.234 -9.247 3.184 1.00 0.44 O ATOM 442 CB PHE B 26 -6.249 -5.793 3.128 1.00 0.40 C ATOM 443 CG PHE B 26 -5.809 -4.739 4.117 1.00 0.44 C ATOM 444 CD1 PHE B 26 -4.463 -4.550 4.403 1.00 0.46 C ATOM 445 CD2 PHE B 26 -6.740 -3.939 4.758 1.00 0.55 C ATOM 446 CE1 PHE B 26 -4.057 -3.591 5.309 1.00 0.51 C ATOM 447 CE2 PHE B 26 -6.338 -2.976 5.665 1.00 0.61 C ATOM 448 CZ PHE B 26 -4.996 -2.803 5.942 1.00 0.56 C ATOM 0 H PHE B 26 -4.201 -5.741 1.860 1.00 0.30 H new ATOM 0 HA PHE B 26 -4.983 -7.309 4.064 1.00 0.37 H new ATOM 0 HB2 PHE B 26 -6.303 -5.345 2.136 1.00 0.40 H new ATOM 0 HB3 PHE B 26 -7.256 -6.120 3.386 1.00 0.40 H new ATOM 0 HD1 PHE B 26 -3.723 -5.162 3.909 1.00 0.46 H new ATOM 0 HD2 PHE B 26 -7.791 -4.069 4.547 1.00 0.55 H new ATOM 0 HE1 PHE B 26 -3.007 -3.458 5.522 1.00 0.51 H new ATOM 0 HE2 PHE B 26 -7.074 -2.358 6.158 1.00 0.61 H new ATOM 0 HZ PHE B 26 -4.682 -2.053 6.653 1.00 0.56 H new