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 2.765 -1.539 -1.064 1.00 0.40 N ATOM 295 CA ILE A 224 3.781 -2.318 -1.763 1.00 0.42 C ATOM 296 C ILE A 224 4.823 -1.403 -2.395 1.00 0.39 C ATOM 297 O ILE A 224 6.006 -1.734 -2.449 1.00 0.39 O ATOM 298 CB ILE A 224 3.167 -3.227 -2.847 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.508 -2.395 -3.948 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.158 -4.183 -2.226 1.00 0.51 C ATOM 301 CD1 ILE A 224 3.353 -2.265 -5.197 1.00 0.46 C ATOM 0 HA ILE A 224 4.260 -2.954 -1.018 1.00 0.42 H new ATOM 0 HB ILE A 224 3.970 -3.810 -3.298 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.552 -2.848 -4.212 1.00 0.46 H new ATOM 0 HG13 ILE A 224 2.293 -1.399 -3.560 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.733 -4.818 -3.003 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.656 -4.804 -1.481 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.362 -3.612 -1.748 1.00 0.51 H new ATOM 0 HD11 ILE A 224 2.822 -1.662 -5.934 1.00 0.46 H new ATOM 0 HD12 ILE A 224 4.299 -1.784 -4.948 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.547 -3.255 -5.610 1.00 0.46 H new ATOM 313 N CYS A 225 4.372 -0.252 -2.878 1.00 0.38 N ATOM 314 CA CYS A 225 5.264 0.723 -3.493 1.00 0.36 C ATOM 315 C CYS A 225 6.224 1.299 -2.457 1.00 0.34 C ATOM 316 O CYS A 225 7.394 1.548 -2.748 1.00 0.34 O ATOM 317 CB CYS A 225 4.453 1.851 -4.134 1.00 0.36 C ATOM 318 SG CYS A 225 5.457 3.098 -4.977 1.00 1.36 S ATOM 0 H CYS A 225 3.392 0.030 -2.856 1.00 0.38 H new ATOM 0 HA CYS A 225 5.844 0.218 -4.265 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.753 1.419 -4.850 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.858 2.340 -3.362 1.00 0.36 H new ATOM 0 HG CYS A 225 4.681 4.007 -5.488 1.00 1.36 H new ATOM 324 N LEU A 226 5.716 1.504 -1.245 1.00 0.35 N ATOM 325 CA LEU A 226 6.515 2.056 -0.155 1.00 0.35 C ATOM 326 C LEU A 226 7.628 1.101 0.267 1.00 0.31 C ATOM 327 O LEU A 226 8.795 1.488 0.328 1.00 0.29 O ATOM 328 CB LEU A 226 5.620 2.378 1.045 1.00 0.40 C ATOM 329 CG LEU A 226 5.053 3.800 1.077 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.161 4.053 -0.130 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.284 4.037 2.367 1.00 0.51 C ATOM 0 H LEU A 226 4.750 1.295 -0.992 1.00 0.35 H new ATOM 0 HA LEU A 226 6.980 2.973 -0.517 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.789 1.673 1.057 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.192 2.212 1.958 1.00 0.40 H new ATOM 0 HG LEU A 226 5.887 4.501 1.037 1.00 0.46 H new ATOM 0 HD11 LEU A 226 3.769 5.069 -0.086 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.741 3.927 -1.044 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.333 3.344 -0.125 1.00 0.44 H new ATOM 0 HD21 LEU A 226 3.888 5.052 2.373 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.461 3.326 2.436 1.00 0.51 H new ATOM 0 HD23 LEU A 226 4.951 3.903 3.218 1.00 0.51 H new ATOM 343 N ILE A 227 7.266 -0.145 0.558 1.00 0.33 N ATOM 344 CA ILE A 227 8.243 -1.143 0.982 1.00 0.31 C ATOM 345 C ILE A 227 9.373 -1.290 -0.031 1.00 0.25 C ATOM 346 O ILE A 227 10.518 -1.518 0.344 1.00 0.22 O ATOM 347 CB ILE A 227 7.601 -2.522 1.234 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.011 -3.095 -0.056 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.532 -2.411 2.309 1.00 0.45 C ATOM 350 CD1 ILE A 227 6.834 -4.597 -0.020 1.00 0.46 C ATOM 0 H ILE A 227 6.306 -0.487 0.508 1.00 0.33 H new ATOM 0 HA ILE A 227 8.653 -0.778 1.924 1.00 0.31 H new ATOM 0 HB ILE A 227 8.377 -3.206 1.579 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.045 -2.627 -0.244 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.660 -2.833 -0.892 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.085 -3.390 2.480 1.00 0.45 H new ATOM 0 HG22 ILE A 227 6.982 -2.052 3.234 1.00 0.45 H new ATOM 0 HG23 ILE A 227 5.761 -1.711 1.985 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.412 -4.936 -0.966 1.00 0.46 H new ATOM 0 HD12 ILE A 227 7.802 -5.074 0.137 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.161 -4.865 0.795 1.00 0.46 H new ATOM 362 N ILE A 228 9.043 -1.169 -1.316 1.00 0.24 N ATOM 363 CA ILE A 228 10.042 -1.292 -2.372 1.00 0.21 C ATOM 364 C ILE A 228 11.091 -0.199 -2.235 1.00 0.17 C ATOM 365 O ILE A 228 12.281 -0.431 -2.444 1.00 0.17 O ATOM 366 CB ILE A 228 9.396 -1.207 -3.770 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.494 -2.418 -4.009 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.464 -1.114 -4.852 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.543 -2.241 -5.173 1.00 0.36 C ATOM 0 H ILE A 228 8.096 -0.987 -1.648 1.00 0.24 H new ATOM 0 HA ILE A 228 10.513 -2.269 -2.267 1.00 0.21 H new ATOM 0 HB ILE A 228 8.787 -0.304 -3.816 1.00 0.26 H new ATOM 0 HG12 ILE A 228 9.116 -3.295 -4.188 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.917 -2.616 -3.105 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.987 -1.055 -5.830 1.00 0.27 H new ATOM 0 HG22 ILE A 228 11.070 -0.223 -4.689 1.00 0.27 H new ATOM 0 HG23 ILE A 228 11.101 -1.998 -4.812 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.934 -3.138 -5.285 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.896 -1.384 -4.987 1.00 0.36 H new ATOM 0 HD13 ILE A 228 8.113 -2.074 -6.087 1.00 0.36 H new ATOM 381 N VAL A 229 10.631 0.992 -1.878 1.00 0.17 N ATOM 382 CA VAL A 229 11.511 2.134 -1.695 1.00 0.18 C ATOM 383 C VAL A 229 12.589 1.827 -0.658 1.00 0.14 C ATOM 384 O VAL A 229 13.777 2.045 -0.898 1.00 0.17 O ATOM 385 CB VAL A 229 10.705 3.370 -1.250 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.630 4.521 -0.882 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.732 3.789 -2.343 1.00 0.30 C ATOM 0 H VAL A 229 9.645 1.192 -1.709 1.00 0.17 H new ATOM 0 HA VAL A 229 11.991 2.344 -2.651 1.00 0.18 H new ATOM 0 HB VAL A 229 10.134 3.103 -0.361 1.00 0.24 H new ATOM 0 HG11 VAL A 229 11.036 5.380 -0.572 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.282 4.216 -0.064 1.00 0.27 H new ATOM 0 HG13 VAL A 229 12.236 4.792 -1.747 1.00 0.27 H new ATOM 0 HG21 VAL A 229 9.170 4.663 -2.014 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.286 4.034 -3.249 1.00 0.30 H new ATOM 0 HG23 VAL A 229 9.042 2.971 -2.549 1.00 0.30 H new ATOM 397 N TRP A 230 12.163 1.320 0.495 1.00 0.14 N ATOM 398 CA TRP A 230 13.083 0.977 1.574 1.00 0.16 C ATOM 399 C TRP A 230 13.881 -0.274 1.230 1.00 0.12 C ATOM 400 O TRP A 230 15.064 -0.378 1.541 1.00 0.17 O ATOM 401 CB TRP A 230 12.315 0.759 2.878 1.00 0.24 C ATOM 402 CG TRP A 230 11.958 2.032 3.582 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.811 2.869 4.244 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.654 2.612 3.701 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.117 3.935 4.764 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.791 3.800 4.445 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.383 2.243 3.251 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.706 4.619 4.747 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.307 3.057 3.551 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.475 4.233 4.293 1.00 0.59 C ATOM 0 H TRP A 230 11.182 1.137 0.706 1.00 0.14 H new ATOM 0 HA TRP A 230 13.777 1.808 1.702 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.402 0.203 2.664 1.00 0.24 H new ATOM 0 HB3 TRP A 230 12.916 0.141 3.545 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.875 2.715 4.344 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.523 4.702 5.300 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.244 1.338 2.679 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.832 5.526 5.319 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.321 2.782 3.208 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.614 4.848 4.511 1.00 0.59 H new ATOM 421 N ALA A 231 13.215 -1.219 0.584 1.00 0.11 N ATOM 422 CA ALA A 231 13.829 -2.484 0.199 1.00 0.16 C ATOM 423 C ALA A 231 14.941 -2.285 -0.823 1.00 0.20 C ATOM 424 O ALA A 231 15.649 -3.229 -1.173 1.00 0.29 O ATOM 425 CB ALA A 231 12.769 -3.420 -0.350 1.00 0.20 C ATOM 0 H ALA A 231 12.236 -1.133 0.312 1.00 0.11 H new ATOM 0 HA ALA A 231 14.280 -2.925 1.088 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.231 -4.365 -0.637 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.014 -3.603 0.414 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.299 -2.966 -1.223 1.00 0.20 H new ATOM 431 N VAL A 232 15.081 -1.059 -1.308 1.00 0.21 N ATOM 432 CA VAL A 232 16.114 -0.734 -2.282 1.00 0.33 C ATOM 433 C VAL A 232 17.077 0.299 -1.701 1.00 0.39 C ATOM 434 O VAL A 232 18.071 0.681 -2.320 1.00 0.50 O ATOM 435 CB VAL A 232 15.498 -0.224 -3.599 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.571 0.296 -4.542 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.700 -1.339 -4.256 1.00 0.37 C ATOM 0 H VAL A 232 14.490 -0.271 -1.042 1.00 0.21 H new ATOM 0 HA VAL A 232 16.669 -1.644 -2.508 1.00 0.33 H new ATOM 0 HB VAL A 232 14.830 0.607 -3.372 1.00 0.37 H new ATOM 0 HG11 VAL A 232 16.106 0.649 -5.463 1.00 0.51 H new ATOM 0 HG12 VAL A 232 17.106 1.119 -4.067 1.00 0.51 H new ATOM 0 HG13 VAL A 232 17.272 -0.506 -4.774 1.00 0.51 H new ATOM 0 HG21 VAL A 232 14.265 -0.975 -5.187 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.358 -2.182 -4.467 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.903 -1.660 -3.585 1.00 0.37 H new ATOM 447 N ALA A 233 16.793 0.706 -0.476 1.00 0.33 N ATOM 448 CA ALA A 233 17.625 1.663 0.229 1.00 0.41 C ATOM 449 C ALA A 233 18.175 0.988 1.472 1.00 0.44 C ATOM 450 O ALA A 233 18.982 1.547 2.215 1.00 0.52 O ATOM 451 CB ALA A 233 16.825 2.906 0.593 1.00 0.37 C ATOM 0 H ALA A 233 15.984 0.384 0.055 1.00 0.33 H new ATOM 0 HA ALA A 233 18.447 1.984 -0.410 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.468 3.611 1.121 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.444 3.373 -0.316 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.990 2.626 1.235 1.00 0.37 H new ATOM 457 N LEU A 234 17.707 -0.240 1.668 1.00 0.39 N ATOM 458 CA LEU A 234 18.113 -1.088 2.775 1.00 0.46 C ATOM 459 C LEU A 234 18.738 -2.354 2.204 1.00 0.53 C ATOM 460 O LEU A 234 18.988 -3.323 2.920 1.00 0.60 O ATOM 461 CB LEU A 234 16.898 -1.467 3.631 1.00 0.42 C ATOM 462 CG LEU A 234 16.443 -0.438 4.670 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.340 0.953 4.067 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.103 -0.860 5.252 1.00 0.45 C ATOM 0 H LEU A 234 17.024 -0.678 1.050 1.00 0.39 H new ATOM 0 HA LEU A 234 18.828 -0.554 3.401 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.061 -1.670 2.963 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.124 -2.398 4.150 1.00 0.42 H new ATOM 0 HG LEU A 234 17.190 -0.399 5.463 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.015 1.658 4.832 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.314 1.257 3.684 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.617 0.943 3.251 1.00 0.39 H new ATOM 0 HD21 LEU A 234 14.780 -0.127 5.991 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.363 -0.921 4.454 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.204 -1.835 5.728 1.00 0.45 H new ATOM 476 N LYS A 235 18.984 -2.321 0.896 1.00 0.53 N ATOM 477 CA LYS A 235 19.550 -3.450 0.183 1.00 0.61 C ATOM 478 C LYS A 235 20.937 -3.123 -0.360 1.00 0.74 C ATOM 479 O LYS A 235 21.689 -4.017 -0.751 1.00 0.82 O ATOM 480 CB LYS A 235 18.623 -3.839 -0.967 1.00 0.54 C ATOM 481 CG LYS A 235 18.069 -5.249 -0.873 1.00 0.55 C ATOM 482 CD LYS A 235 17.443 -5.520 0.481 1.00 0.53 C ATOM 483 CE LYS A 235 16.039 -6.066 0.340 1.00 0.49 C ATOM 484 NZ LYS A 235 15.518 -6.611 1.624 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.795 -1.510 0.307 1.00 0.53 H new ATOM 0 HA LYS A 235 19.649 -4.283 0.879 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.791 -3.136 -1.001 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.166 -3.736 -1.907 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.324 -5.399 -1.654 1.00 0.55 H new ATOM 0 HG3 LYS A 235 18.869 -5.967 -1.053 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.058 -6.231 1.032 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.420 -4.599 1.064 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.377 -5.275 -0.013 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.030 -6.851 -0.417 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 14.554 -6.974 1.481 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 16.134 -7.383 1.949 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 15.501 -5.857 2.340 1.00 0.56 H new