USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 : A 225 CYS SG : rot 180:sc= 0 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.702 -1.833 0.069 1.00 0.40 N ATOM 295 CA ILE A 224 3.680 -2.660 -0.627 1.00 0.42 C ATOM 296 C ILE A 224 4.620 -1.784 -1.441 1.00 0.39 C ATOM 297 O ILE A 224 5.789 -2.111 -1.631 1.00 0.39 O ATOM 298 CB ILE A 224 3.005 -3.698 -1.548 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.065 -3.015 -2.544 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.247 -4.726 -0.720 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.719 -2.685 -3.869 1.00 0.46 C ATOM 0 HA ILE A 224 4.246 -3.204 0.129 1.00 0.42 H new ATOM 0 HB ILE A 224 3.784 -4.210 -2.113 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.207 -3.663 -2.724 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.683 -2.096 -2.099 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.776 -5.452 -1.383 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.940 -5.240 -0.054 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.481 -4.224 -0.129 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.992 -2.203 -4.523 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.560 -2.012 -3.702 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.076 -3.602 -4.337 1.00 0.46 H new ATOM 313 N CYS A 225 4.091 -0.667 -1.926 1.00 0.38 N ATOM 314 CA CYS A 225 4.875 0.283 -2.700 1.00 0.36 C ATOM 315 C CYS A 225 5.942 0.928 -1.821 1.00 0.34 C ATOM 316 O CYS A 225 7.046 1.223 -2.276 1.00 0.34 O ATOM 317 CB CYS A 225 3.966 1.358 -3.301 1.00 0.36 C ATOM 318 SG CYS A 225 3.058 0.820 -4.771 1.00 1.36 S ATOM 0 H CYS A 225 3.116 -0.397 -1.795 1.00 0.38 H new ATOM 0 HA CYS A 225 5.367 -0.253 -3.512 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.252 1.680 -2.543 1.00 0.36 H new ATOM 0 HB3 CYS A 225 4.571 2.228 -3.559 1.00 0.36 H new ATOM 0 HG CYS A 225 2.316 1.796 -5.204 1.00 1.36 H new ATOM 324 N LEU A 226 5.595 1.139 -0.553 1.00 0.35 N ATOM 325 CA LEU A 226 6.504 1.752 0.410 1.00 0.35 C ATOM 326 C LEU A 226 7.758 0.906 0.620 1.00 0.31 C ATOM 327 O LEU A 226 8.877 1.393 0.455 1.00 0.29 O ATOM 328 CB LEU A 226 5.789 1.964 1.748 1.00 0.40 C ATOM 329 CG LEU A 226 5.369 3.405 2.047 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.435 3.931 0.968 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.704 3.489 3.412 1.00 0.51 C ATOM 0 H LEU A 226 4.684 0.892 -0.168 1.00 0.35 H new ATOM 0 HA LEU A 226 6.814 2.716 0.005 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.901 1.333 1.770 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.444 1.621 2.549 1.00 0.40 H new ATOM 0 HG LEU A 226 6.264 4.027 2.055 1.00 0.46 H new ATOM 0 HD11 LEU A 226 4.150 4.957 1.202 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.943 3.906 0.004 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.542 3.307 0.924 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.411 4.520 3.611 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.820 2.851 3.426 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.404 3.156 4.179 1.00 0.51 H new ATOM 343 N ILE A 227 7.566 -0.360 0.983 1.00 0.33 N ATOM 344 CA ILE A 227 8.687 -1.262 1.224 1.00 0.31 C ATOM 345 C ILE A 227 9.617 -1.344 0.019 1.00 0.25 C ATOM 346 O ILE A 227 10.829 -1.465 0.174 1.00 0.22 O ATOM 347 CB ILE A 227 8.224 -2.682 1.601 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.467 -3.336 0.444 1.00 0.38 C ATOM 349 CG2 ILE A 227 7.355 -2.637 2.848 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.439 -4.845 0.517 1.00 0.46 C ATOM 0 H ILE A 227 6.647 -0.783 1.116 1.00 0.33 H new ATOM 0 HA ILE A 227 9.232 -0.838 2.068 1.00 0.31 H new ATOM 0 HB ILE A 227 9.107 -3.286 1.810 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.443 -2.962 0.433 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.927 -3.034 -0.497 1.00 0.38 H new ATOM 0 HG21 ILE A 227 7.034 -3.647 3.104 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.927 -2.217 3.675 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.480 -2.015 2.659 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.886 -5.240 -0.335 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.459 -5.229 0.497 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.952 -5.156 1.441 1.00 0.46 H new ATOM 362 N ILE A 228 9.047 -1.285 -1.182 1.00 0.24 N ATOM 363 CA ILE A 228 9.839 -1.362 -2.404 1.00 0.21 C ATOM 364 C ILE A 228 10.806 -0.191 -2.479 1.00 0.17 C ATOM 365 O ILE A 228 11.956 -0.340 -2.894 1.00 0.17 O ATOM 366 CB ILE A 228 8.943 -1.368 -3.658 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.042 -2.604 -3.659 1.00 0.29 C ATOM 368 CG2 ILE A 228 9.794 -1.329 -4.922 1.00 0.27 C ATOM 369 CD1 ILE A 228 6.899 -2.519 -4.648 1.00 0.36 C ATOM 0 H ILE A 228 8.043 -1.184 -1.334 1.00 0.24 H new ATOM 0 HA ILE A 228 10.397 -2.298 -2.375 1.00 0.21 H new ATOM 0 HB ILE A 228 8.314 -0.478 -3.639 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.645 -3.483 -3.888 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.636 -2.748 -2.658 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.145 -1.334 -5.798 1.00 0.27 H new ATOM 0 HG22 ILE A 228 10.400 -0.423 -4.925 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.446 -2.202 -4.949 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.302 -3.430 -4.594 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.273 -1.660 -4.407 1.00 0.36 H new ATOM 0 HD13 ILE A 228 7.298 -2.406 -5.656 1.00 0.36 H new ATOM 381 N VAL A 229 10.324 0.974 -2.069 1.00 0.17 N ATOM 382 CA VAL A 229 11.130 2.183 -2.071 1.00 0.18 C ATOM 383 C VAL A 229 12.403 1.983 -1.253 1.00 0.14 C ATOM 384 O VAL A 229 13.501 2.311 -1.702 1.00 0.17 O ATOM 385 CB VAL A 229 10.332 3.369 -1.495 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.220 4.592 -1.320 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.143 3.689 -2.387 1.00 0.30 C ATOM 0 H VAL A 229 9.371 1.106 -1.729 1.00 0.17 H new ATOM 0 HA VAL A 229 11.400 2.402 -3.104 1.00 0.18 H new ATOM 0 HB VAL A 229 9.960 3.084 -0.511 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.631 5.414 -0.912 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.035 4.355 -0.636 1.00 0.27 H new ATOM 0 HG13 VAL A 229 11.631 4.885 -2.286 1.00 0.27 H new ATOM 0 HG21 VAL A 229 8.589 4.529 -1.967 1.00 0.30 H new ATOM 0 HG22 VAL A 229 9.496 3.950 -3.385 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.490 2.818 -2.449 1.00 0.30 H new ATOM 397 N TRP A 230 12.243 1.444 -0.048 1.00 0.14 N ATOM 398 CA TRP A 230 13.372 1.192 0.838 1.00 0.16 C ATOM 399 C TRP A 230 14.203 0.019 0.337 1.00 0.12 C ATOM 400 O TRP A 230 15.430 0.044 0.384 1.00 0.17 O ATOM 401 CB TRP A 230 12.881 0.918 2.262 1.00 0.24 C ATOM 402 CG TRP A 230 12.569 2.164 3.031 1.00 0.32 C ATOM 403 CD1 TRP A 230 13.465 3.070 3.520 1.00 0.35 C ATOM 404 CD2 TRP A 230 11.271 2.640 3.407 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.805 4.082 4.174 1.00 0.43 N ATOM 406 CE2 TRP A 230 11.457 3.840 4.118 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.970 2.169 3.209 1.00 0.44 C ATOM 408 CZ2 TRP A 230 10.392 4.574 4.633 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.913 2.898 3.721 1.00 0.54 C ATOM 410 CH2 TRP A 230 9.129 4.090 4.426 1.00 0.59 C ATOM 0 H TRP A 230 11.338 1.173 0.337 1.00 0.14 H new ATOM 0 HA TRP A 230 14.002 2.082 0.846 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.988 0.294 2.217 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.641 0.349 2.798 1.00 0.24 H new ATOM 0 HD1 TRP A 230 14.537 3.001 3.409 1.00 0.35 H new ATOM 0 HE1 TRP A 230 13.246 4.882 4.627 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.794 1.252 2.666 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 10.557 5.493 5.176 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.903 2.543 3.575 1.00 0.54 H new ATOM 0 HH2 TRP A 230 8.282 4.637 4.813 1.00 0.59 H new ATOM 421 N ALA A 231 13.515 -1.003 -0.153 1.00 0.11 N ATOM 422 CA ALA A 231 14.164 -2.205 -0.660 1.00 0.16 C ATOM 423 C ALA A 231 14.962 -1.917 -1.926 1.00 0.20 C ATOM 424 O ALA A 231 15.674 -2.785 -2.432 1.00 0.29 O ATOM 425 CB ALA A 231 13.118 -3.273 -0.929 1.00 0.20 C ATOM 0 H ALA A 231 12.497 -1.023 -0.210 1.00 0.11 H new ATOM 0 HA ALA A 231 14.864 -2.561 0.096 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.605 -4.172 -1.308 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.592 -3.508 -0.004 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.406 -2.907 -1.668 1.00 0.20 H new ATOM 431 N VAL A 232 14.826 -0.703 -2.439 1.00 0.21 N ATOM 432 CA VAL A 232 15.544 -0.291 -3.638 1.00 0.33 C ATOM 433 C VAL A 232 16.475 0.874 -3.313 1.00 0.39 C ATOM 434 O VAL A 232 17.226 1.361 -4.159 1.00 0.50 O ATOM 435 CB VAL A 232 14.565 0.089 -4.768 1.00 0.37 C ATOM 436 CG1 VAL A 232 15.295 0.721 -5.942 1.00 0.51 C ATOM 437 CG2 VAL A 232 13.798 -1.144 -5.216 1.00 0.37 C ATOM 0 H VAL A 232 14.223 0.017 -2.042 1.00 0.21 H new ATOM 0 HA VAL A 232 16.143 -1.132 -3.989 1.00 0.33 H new ATOM 0 HB VAL A 232 13.863 0.828 -4.383 1.00 0.37 H new ATOM 0 HG11 VAL A 232 14.577 0.977 -6.721 1.00 0.51 H new ATOM 0 HG12 VAL A 232 15.807 1.624 -5.609 1.00 0.51 H new ATOM 0 HG13 VAL A 232 16.025 0.016 -6.339 1.00 0.51 H new ATOM 0 HG21 VAL A 232 13.107 -0.873 -6.014 1.00 0.37 H new ATOM 0 HG22 VAL A 232 14.498 -1.895 -5.582 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.238 -1.550 -4.374 1.00 0.37 H new ATOM 447 N ALA A 233 16.455 1.276 -2.053 1.00 0.33 N ATOM 448 CA ALA A 233 17.302 2.355 -1.577 1.00 0.41 C ATOM 449 C ALA A 233 18.229 1.793 -0.514 1.00 0.44 C ATOM 450 O ALA A 233 19.111 2.475 0.007 1.00 0.52 O ATOM 451 CB ALA A 233 16.460 3.493 -1.019 1.00 0.37 C ATOM 0 H ALA A 233 15.856 0.867 -1.336 1.00 0.33 H new ATOM 0 HA ALA A 233 17.888 2.762 -2.401 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.114 4.291 -0.668 1.00 0.37 H new ATOM 0 HB2 ALA A 233 15.805 3.878 -1.801 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.857 3.126 -0.188 1.00 0.37 H new ATOM 457 N LEU A 234 17.994 0.521 -0.214 1.00 0.39 N ATOM 458 CA LEU A 234 18.775 -0.235 0.751 1.00 0.46 C ATOM 459 C LEU A 234 19.401 -1.423 0.035 1.00 0.53 C ATOM 460 O LEU A 234 19.972 -2.320 0.656 1.00 0.60 O ATOM 461 CB LEU A 234 17.876 -0.742 1.883 1.00 0.42 C ATOM 462 CG LEU A 234 17.589 0.242 3.021 1.00 0.43 C ATOM 463 CD1 LEU A 234 17.161 1.599 2.484 1.00 0.39 C ATOM 464 CD2 LEU A 234 16.512 -0.331 3.930 1.00 0.45 C ATOM 0 H LEU A 234 17.243 -0.020 -0.642 1.00 0.39 H new ATOM 0 HA LEU A 234 19.546 0.405 1.179 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.924 -1.050 1.451 1.00 0.42 H new ATOM 0 HB3 LEU A 234 18.336 -1.633 2.310 1.00 0.42 H new ATOM 0 HG LEU A 234 18.506 0.387 3.591 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.965 2.274 3.317 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.955 2.011 1.862 1.00 0.39 H new ATOM 0 HD13 LEU A 234 16.256 1.485 1.888 1.00 0.39 H new ATOM 0 HD21 LEU A 234 16.308 0.370 4.740 1.00 0.45 H new ATOM 0 HD22 LEU A 234 15.601 -0.496 3.355 1.00 0.45 H new ATOM 0 HD23 LEU A 234 16.854 -1.278 4.347 1.00 0.45 H new ATOM 476 N LYS A 235 19.279 -1.406 -1.290 1.00 0.53 N ATOM 477 CA LYS A 235 19.789 -2.472 -2.134 1.00 0.61 C ATOM 478 C LYS A 235 20.914 -1.969 -3.031 1.00 0.74 C ATOM 479 O LYS A 235 21.499 -2.733 -3.799 1.00 0.82 O ATOM 480 CB LYS A 235 18.650 -3.024 -2.990 1.00 0.54 C ATOM 481 CG LYS A 235 18.323 -4.485 -2.733 1.00 0.55 C ATOM 482 CD LYS A 235 18.097 -4.758 -1.259 1.00 0.53 C ATOM 483 CE LYS A 235 16.761 -5.428 -1.023 1.00 0.49 C ATOM 484 NZ LYS A 235 16.612 -5.895 0.384 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.824 -0.652 -1.804 1.00 0.53 H new ATOM 0 HA LYS A 235 20.191 -3.260 -1.498 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.756 -2.427 -2.811 1.00 0.54 H new ATOM 0 HB3 LYS A 235 18.910 -2.902 -4.041 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.432 -4.763 -3.295 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.138 -5.110 -3.098 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.897 -5.393 -0.878 1.00 0.53 H new ATOM 0 HD3 LYS A 235 18.140 -3.822 -0.703 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.958 -4.730 -1.260 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.656 -6.276 -1.700 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 15.683 -6.348 0.503 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 17.362 -6.581 0.603 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 16.686 -5.083 1.029 1.00 0.56 H new