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= -0.0192 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.737 -1.730 -0.635 1.00 0.40 N ATOM 295 CA ILE A 224 3.751 -2.502 -1.347 1.00 0.42 C ATOM 296 C ILE A 224 4.680 -1.570 -2.113 1.00 0.39 C ATOM 297 O ILE A 224 5.859 -1.864 -2.299 1.00 0.39 O ATOM 298 CB ILE A 224 3.125 -3.531 -2.315 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.105 -2.861 -3.238 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.475 -4.661 -1.533 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.694 -2.376 -4.546 1.00 0.46 C ATOM 0 HA ILE A 224 4.321 -3.055 -0.600 1.00 0.42 H new ATOM 0 HB ILE A 224 3.919 -3.947 -2.935 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.302 -3.567 -3.451 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.656 -2.016 -2.716 1.00 0.46 H new ATOM 0 HG21 ILE A 224 2.038 -5.379 -2.227 1.00 0.51 H new ATOM 0 HG22 ILE A 224 3.227 -5.159 -0.921 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.694 -4.256 -0.890 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.912 -1.913 -5.148 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.477 -1.645 -4.344 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.117 -3.221 -5.090 1.00 0.46 H new ATOM 313 N CYS A 225 4.134 -0.445 -2.558 1.00 0.38 N ATOM 314 CA CYS A 225 4.911 0.551 -3.281 1.00 0.36 C ATOM 315 C CYS A 225 5.947 1.186 -2.357 1.00 0.34 C ATOM 316 O CYS A 225 7.049 1.532 -2.781 1.00 0.34 O ATOM 317 CB CYS A 225 3.986 1.625 -3.860 1.00 0.36 C ATOM 318 SG CYS A 225 3.038 1.085 -5.302 1.00 1.36 S ATOM 0 H CYS A 225 3.152 -0.200 -2.430 1.00 0.38 H new ATOM 0 HA CYS A 225 5.432 0.059 -4.102 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.293 1.949 -3.084 1.00 0.36 H new ATOM 0 HB3 CYS A 225 4.584 2.494 -4.136 1.00 0.36 H new ATOM 0 HG CYS A 225 2.285 2.061 -5.717 1.00 1.36 H new ATOM 324 N LEU A 226 5.574 1.332 -1.088 1.00 0.35 N ATOM 325 CA LEU A 226 6.447 1.931 -0.084 1.00 0.35 C ATOM 326 C LEU A 226 7.620 1.021 0.278 1.00 0.31 C ATOM 327 O LEU A 226 8.768 1.464 0.312 1.00 0.29 O ATOM 328 CB LEU A 226 5.645 2.264 1.179 1.00 0.40 C ATOM 329 CG LEU A 226 5.166 3.716 1.284 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.274 4.080 0.107 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.430 3.936 2.597 1.00 0.51 C ATOM 0 H LEU A 226 4.665 1.041 -0.729 1.00 0.35 H new ATOM 0 HA LEU A 226 6.857 2.844 -0.516 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.776 1.608 1.222 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.259 2.037 2.050 1.00 0.40 H new ATOM 0 HG LEU A 226 6.040 4.366 1.260 1.00 0.46 H new ATOM 0 HD11 LEU A 226 3.947 5.115 0.205 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.831 3.962 -0.822 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.403 3.424 0.094 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.096 4.972 2.658 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.567 3.273 2.646 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.100 3.722 3.430 1.00 0.51 H new ATOM 343 N ILE A 227 7.331 -0.248 0.551 1.00 0.33 N ATOM 344 CA ILE A 227 8.370 -1.203 0.928 1.00 0.31 C ATOM 345 C ILE A 227 9.466 -1.303 -0.131 1.00 0.25 C ATOM 346 O ILE A 227 10.636 -1.476 0.203 1.00 0.22 O ATOM 347 CB ILE A 227 7.800 -2.609 1.204 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.161 -3.197 -0.052 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.791 -2.547 2.341 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.111 -4.710 -0.048 1.00 0.46 C ATOM 0 H ILE A 227 6.389 -0.639 0.519 1.00 0.33 H new ATOM 0 HA ILE A 227 8.804 -0.817 1.850 1.00 0.31 H new ATOM 0 HB ILE A 227 8.621 -3.263 1.497 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.148 -2.807 -0.152 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.719 -2.861 -0.926 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.393 -3.544 2.529 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.280 -2.175 3.241 1.00 0.45 H new ATOM 0 HG23 ILE A 227 5.976 -1.877 2.068 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.645 -5.061 -0.969 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.124 -5.107 0.021 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.528 -5.053 0.807 1.00 0.46 H new ATOM 362 N ILE A 228 9.090 -1.205 -1.403 1.00 0.24 N ATOM 363 CA ILE A 228 10.059 -1.295 -2.489 1.00 0.21 C ATOM 364 C ILE A 228 11.075 -0.169 -2.384 1.00 0.17 C ATOM 365 O ILE A 228 12.262 -0.354 -2.654 1.00 0.17 O ATOM 366 CB ILE A 228 9.374 -1.227 -3.869 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.378 -2.379 -4.020 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.411 -1.267 -4.983 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.453 -2.221 -5.206 1.00 0.36 C ATOM 0 H ILE A 228 8.126 -1.064 -1.705 1.00 0.24 H new ATOM 0 HA ILE A 228 10.560 -2.259 -2.397 1.00 0.21 H new ATOM 0 HB ILE A 228 8.831 -0.285 -3.943 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.928 -3.315 -4.120 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.781 -2.455 -3.111 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.909 -1.218 -5.949 1.00 0.27 H new ATOM 0 HG22 ILE A 228 11.087 -0.418 -4.882 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.981 -2.194 -4.917 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.774 -3.072 -5.253 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.877 -1.302 -5.098 1.00 0.36 H new ATOM 0 HD13 ILE A 228 8.041 -2.175 -6.123 1.00 0.36 H new ATOM 381 N VAL A 229 10.592 0.998 -1.984 1.00 0.17 N ATOM 382 CA VAL A 229 11.433 2.171 -1.826 1.00 0.18 C ATOM 383 C VAL A 229 12.553 1.911 -0.822 1.00 0.14 C ATOM 384 O VAL A 229 13.722 2.178 -1.100 1.00 0.17 O ATOM 385 CB VAL A 229 10.597 3.378 -1.364 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.491 4.560 -1.019 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.583 3.762 -2.431 1.00 0.30 C ATOM 0 H VAL A 229 9.609 1.156 -1.761 1.00 0.17 H new ATOM 0 HA VAL A 229 11.877 2.393 -2.796 1.00 0.18 H new ATOM 0 HB VAL A 229 10.056 3.093 -0.462 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.876 5.399 -0.696 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.172 4.279 -0.216 1.00 0.27 H new ATOM 0 HG13 VAL A 229 12.067 4.850 -1.898 1.00 0.27 H new ATOM 0 HG21 VAL A 229 9.000 4.617 -2.088 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.105 4.024 -3.351 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.916 2.920 -2.619 1.00 0.30 H new ATOM 397 N TRP A 230 12.186 1.389 0.345 1.00 0.14 N ATOM 398 CA TRP A 230 13.158 1.093 1.391 1.00 0.16 C ATOM 399 C TRP A 230 14.006 -0.114 1.017 1.00 0.12 C ATOM 400 O TRP A 230 15.208 -0.147 1.269 1.00 0.17 O ATOM 401 CB TRP A 230 12.451 0.829 2.722 1.00 0.24 C ATOM 402 CG TRP A 230 12.068 2.077 3.454 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.914 2.991 4.015 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.740 2.546 3.712 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.193 4.000 4.604 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.858 3.751 4.432 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.466 2.067 3.404 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.747 4.480 4.848 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.363 2.792 3.817 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.510 3.986 4.533 1.00 0.59 C ATOM 0 H TRP A 230 11.222 1.162 0.589 1.00 0.14 H new ATOM 0 HA TRP A 230 13.808 1.961 1.497 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.555 0.237 2.537 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.103 0.230 3.358 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.992 2.929 3.998 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.588 4.805 5.091 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.343 1.146 2.853 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.857 5.402 5.399 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.372 2.431 3.583 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.629 4.529 4.843 1.00 0.59 H new ATOM 421 N ALA A 231 13.365 -1.100 0.410 1.00 0.11 N ATOM 422 CA ALA A 231 14.036 -2.326 0.001 1.00 0.16 C ATOM 423 C ALA A 231 15.094 -2.060 -1.063 1.00 0.20 C ATOM 424 O ALA A 231 15.858 -2.953 -1.428 1.00 0.29 O ATOM 425 CB ALA A 231 13.010 -3.322 -0.511 1.00 0.20 C ATOM 0 H ALA A 231 12.370 -1.075 0.187 1.00 0.11 H new ATOM 0 HA ALA A 231 14.545 -2.742 0.870 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.514 -4.239 -0.817 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.295 -3.547 0.280 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.483 -2.896 -1.365 1.00 0.20 H new ATOM 431 N VAL A 232 15.126 -0.833 -1.561 1.00 0.21 N ATOM 432 CA VAL A 232 16.098 -0.442 -2.574 1.00 0.33 C ATOM 433 C VAL A 232 16.998 0.668 -2.035 1.00 0.39 C ATOM 434 O VAL A 232 17.934 1.123 -2.692 1.00 0.50 O ATOM 435 CB VAL A 232 15.395 0.004 -3.873 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.384 0.610 -4.857 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.677 -1.182 -4.498 1.00 0.37 C ATOM 0 H VAL A 232 14.488 -0.088 -1.280 1.00 0.21 H new ATOM 0 HA VAL A 232 16.716 -1.308 -2.813 1.00 0.33 H new ATOM 0 HB VAL A 232 14.666 0.775 -3.625 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.857 0.914 -5.762 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.860 1.480 -4.405 1.00 0.51 H new ATOM 0 HG13 VAL A 232 17.144 -0.129 -5.111 1.00 0.51 H new ATOM 0 HG21 VAL A 232 14.181 -0.865 -5.415 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.400 -1.965 -4.728 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.935 -1.568 -3.799 1.00 0.37 H new ATOM 447 N ALA A 233 16.730 1.058 -0.799 1.00 0.33 N ATOM 448 CA ALA A 233 17.512 2.083 -0.130 1.00 0.41 C ATOM 449 C ALA A 233 18.159 1.460 1.095 1.00 0.44 C ATOM 450 O ALA A 233 18.918 2.095 1.826 1.00 0.52 O ATOM 451 CB ALA A 233 16.638 3.266 0.259 1.00 0.37 C ATOM 0 H ALA A 233 15.970 0.676 -0.236 1.00 0.33 H new ATOM 0 HA ALA A 233 18.281 2.462 -0.803 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.247 4.020 0.758 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.189 3.697 -0.636 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.851 2.930 0.934 1.00 0.37 H new ATOM 457 N LEU A 234 17.821 0.191 1.296 1.00 0.39 N ATOM 458 CA LEU A 234 18.342 -0.619 2.383 1.00 0.46 C ATOM 459 C LEU A 234 19.066 -1.812 1.778 1.00 0.53 C ATOM 460 O LEU A 234 19.464 -2.746 2.474 1.00 0.60 O ATOM 461 CB LEU A 234 17.200 -1.118 3.276 1.00 0.42 C ATOM 462 CG LEU A 234 16.714 -0.156 4.364 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.416 1.221 3.791 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.476 -0.727 5.036 1.00 0.45 C ATOM 0 H LEU A 234 17.165 -0.309 0.696 1.00 0.39 H new ATOM 0 HA LEU A 234 19.021 -0.022 2.993 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.352 -1.368 2.638 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.521 -2.042 3.756 1.00 0.42 H new ATOM 0 HG LEU A 234 17.508 -0.043 5.103 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.073 1.880 4.588 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.321 1.632 3.344 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.640 1.138 3.030 1.00 0.39 H new ATOM 0 HD21 LEU A 234 15.133 -0.040 5.810 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.689 -0.861 4.294 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.718 -1.690 5.487 1.00 0.45 H new ATOM 476 N LYS A 235 19.222 -1.757 0.457 1.00 0.53 N ATOM 477 CA LYS A 235 19.860 -2.819 -0.298 1.00 0.61 C ATOM 478 C LYS A 235 21.161 -2.340 -0.937 1.00 0.74 C ATOM 479 O LYS A 235 21.815 -3.086 -1.668 1.00 0.82 O ATOM 480 CB LYS A 235 18.900 -3.311 -1.381 1.00 0.54 C ATOM 481 CG LYS A 235 18.502 -4.772 -1.250 1.00 0.55 C ATOM 482 CD LYS A 235 18.016 -5.101 0.148 1.00 0.53 C ATOM 483 CE LYS A 235 16.676 -5.800 0.115 1.00 0.49 C ATOM 484 NZ LYS A 235 16.332 -6.416 1.425 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.908 -0.973 -0.115 1.00 0.53 H new ATOM 0 HA LYS A 235 20.102 -3.633 0.385 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.999 -2.698 -1.357 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.363 -3.159 -2.356 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.717 -5.001 -1.971 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.355 -5.404 -1.496 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.747 -5.736 0.649 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.936 -4.184 0.732 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.902 -5.085 -0.163 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.689 -6.571 -0.655 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 15.406 -6.884 1.356 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 17.056 -7.118 1.680 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 16.293 -5.678 2.156 1.00 0.56 H new