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=-0.00375 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.689 -1.704 -0.526 1.00 0.40 N ATOM 295 CA ILE A 224 3.672 -2.512 -1.237 1.00 0.42 C ATOM 296 C ILE A 224 4.611 -1.617 -2.036 1.00 0.39 C ATOM 297 O ILE A 224 5.781 -1.941 -2.234 1.00 0.39 O ATOM 298 CB ILE A 224 3.004 -3.542 -2.173 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.004 -2.861 -3.105 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.318 -4.628 -1.357 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.602 -2.427 -4.426 1.00 0.46 C ATOM 0 HA ILE A 224 4.242 -3.064 -0.490 1.00 0.42 H new ATOM 0 HB ILE A 224 3.779 -4.002 -2.786 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.177 -3.544 -3.298 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.587 -1.989 -2.601 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.851 -5.348 -2.029 1.00 0.51 H new ATOM 0 HG22 ILE A 224 3.055 -5.137 -0.736 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.556 -4.178 -0.721 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.833 -1.952 -5.035 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.410 -1.719 -4.244 1.00 0.46 H new ATOM 0 HD13 ILE A 224 2.994 -3.298 -4.952 1.00 0.46 H new ATOM 313 N CYS A 225 4.082 -0.490 -2.498 1.00 0.38 N ATOM 314 CA CYS A 225 4.871 0.475 -3.252 1.00 0.36 C ATOM 315 C CYS A 225 5.931 1.108 -2.355 1.00 0.34 C ATOM 316 O CYS A 225 7.036 1.419 -2.799 1.00 0.34 O ATOM 317 CB CYS A 225 3.962 1.558 -3.840 1.00 0.36 C ATOM 318 SG CYS A 225 3.007 1.021 -5.278 1.00 1.36 S ATOM 0 H CYS A 225 3.107 -0.222 -2.363 1.00 0.38 H new ATOM 0 HA CYS A 225 5.370 -0.046 -4.069 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.273 1.898 -3.067 1.00 0.36 H new ATOM 0 HB3 CYS A 225 4.573 2.415 -4.123 1.00 0.36 H new ATOM 0 HG CYS A 225 2.269 2.004 -5.701 1.00 1.36 H new ATOM 324 N LEU A 226 5.576 1.293 -1.085 1.00 0.35 N ATOM 325 CA LEU A 226 6.476 1.893 -0.104 1.00 0.35 C ATOM 326 C LEU A 226 7.650 0.975 0.229 1.00 0.31 C ATOM 327 O LEU A 226 8.807 1.388 0.156 1.00 0.29 O ATOM 328 CB LEU A 226 5.705 2.229 1.177 1.00 0.40 C ATOM 329 CG LEU A 226 5.270 3.692 1.313 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.311 4.078 0.198 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.628 3.927 2.671 1.00 0.51 C ATOM 0 H LEU A 226 4.664 1.033 -0.710 1.00 0.35 H new ATOM 0 HA LEU A 226 6.879 2.805 -0.544 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.818 1.597 1.224 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.327 1.970 2.034 1.00 0.40 H new ATOM 0 HG LEU A 226 6.156 4.321 1.231 1.00 0.46 H new ATOM 0 HD11 LEU A 226 4.016 5.121 0.316 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.802 3.947 -0.766 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.426 3.444 0.244 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.324 4.970 2.754 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.754 3.285 2.776 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.346 3.695 3.458 1.00 0.51 H new ATOM 343 N ILE A 227 7.348 -0.269 0.596 1.00 0.33 N ATOM 344 CA ILE A 227 8.387 -1.233 0.957 1.00 0.31 C ATOM 345 C ILE A 227 9.447 -1.364 -0.133 1.00 0.25 C ATOM 346 O ILE A 227 10.625 -1.548 0.164 1.00 0.22 O ATOM 347 CB ILE A 227 7.804 -2.627 1.266 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.109 -3.214 0.036 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.838 -2.548 2.437 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.081 -4.726 0.027 1.00 0.46 C ATOM 0 H ILE A 227 6.397 -0.633 0.651 1.00 0.33 H new ATOM 0 HA ILE A 227 8.854 -0.841 1.860 1.00 0.31 H new ATOM 0 HB ILE A 227 8.627 -3.289 1.537 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.087 -2.839 -0.008 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.617 -2.862 -0.862 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.435 -3.539 2.643 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.364 -2.179 3.318 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.022 -1.868 2.190 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.574 -5.075 -0.872 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.101 -5.109 0.040 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.547 -5.085 0.907 1.00 0.46 H new ATOM 362 N ILE A 228 9.027 -1.277 -1.390 1.00 0.24 N ATOM 363 CA ILE A 228 9.950 -1.395 -2.513 1.00 0.21 C ATOM 364 C ILE A 228 10.986 -0.282 -2.466 1.00 0.17 C ATOM 365 O ILE A 228 12.156 -0.486 -2.793 1.00 0.17 O ATOM 366 CB ILE A 228 9.207 -1.342 -3.863 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.231 -2.514 -3.978 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.195 -1.355 -5.021 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.230 -2.358 -5.101 1.00 0.36 C ATOM 0 H ILE A 228 8.054 -1.125 -1.657 1.00 0.24 H new ATOM 0 HA ILE A 228 10.445 -2.362 -2.428 1.00 0.21 H new ATOM 0 HB ILE A 228 8.641 -0.412 -3.909 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.796 -3.433 -4.131 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.694 -2.623 -3.036 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.650 -1.317 -5.964 1.00 0.27 H new ATOM 0 HG22 ILE A 228 10.854 -0.490 -4.947 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.790 -2.268 -4.982 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.570 -3.225 -5.123 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.639 -1.457 -4.939 1.00 0.36 H new ATOM 0 HD13 ILE A 228 7.758 -2.280 -6.051 1.00 0.36 H new ATOM 381 N VAL A 229 10.538 0.896 -2.057 1.00 0.17 N ATOM 382 CA VAL A 229 11.402 2.060 -1.954 1.00 0.18 C ATOM 383 C VAL A 229 12.524 1.830 -0.941 1.00 0.14 C ATOM 384 O VAL A 229 13.695 2.078 -1.231 1.00 0.17 O ATOM 385 CB VAL A 229 10.587 3.301 -1.548 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.499 4.487 -1.267 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.574 3.645 -2.630 1.00 0.30 C ATOM 0 H VAL A 229 9.570 1.070 -1.789 1.00 0.17 H new ATOM 0 HA VAL A 229 11.849 2.226 -2.934 1.00 0.18 H new ATOM 0 HB VAL A 229 10.049 3.070 -0.629 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.897 5.350 -0.983 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.181 4.237 -0.455 1.00 0.27 H new ATOM 0 HG13 VAL A 229 12.073 4.725 -2.163 1.00 0.27 H new ATOM 0 HG21 VAL A 229 9.005 4.525 -2.329 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.096 3.852 -3.564 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.895 2.805 -2.773 1.00 0.30 H new ATOM 397 N TRP A 230 12.158 1.354 0.247 1.00 0.14 N ATOM 398 CA TRP A 230 13.132 1.095 1.304 1.00 0.16 C ATOM 399 C TRP A 230 13.983 -0.120 0.973 1.00 0.12 C ATOM 400 O TRP A 230 15.175 -0.159 1.264 1.00 0.17 O ATOM 401 CB TRP A 230 12.426 0.875 2.640 1.00 0.24 C ATOM 402 CG TRP A 230 12.021 2.144 3.319 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.850 3.096 3.835 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.686 2.596 3.563 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.112 4.118 4.382 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.780 3.833 4.229 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.420 2.077 3.283 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.656 4.556 4.617 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.304 2.794 3.669 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.429 4.023 4.331 1.00 0.59 C ATOM 0 H TRP A 230 11.194 1.140 0.502 1.00 0.14 H new ATOM 0 HA TRP A 230 13.781 1.968 1.380 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.540 0.261 2.477 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.085 0.313 3.302 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.929 3.053 3.816 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.493 4.952 4.829 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.315 1.131 2.773 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.749 5.504 5.126 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.320 2.402 3.457 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.538 4.560 4.621 1.00 0.59 H new ATOM 421 N ALA A 231 13.351 -1.112 0.366 1.00 0.11 N ATOM 422 CA ALA A 231 14.024 -2.348 -0.009 1.00 0.16 C ATOM 423 C ALA A 231 15.137 -2.102 -1.021 1.00 0.20 C ATOM 424 O ALA A 231 15.891 -3.013 -1.360 1.00 0.29 O ATOM 425 CB ALA A 231 13.009 -3.328 -0.570 1.00 0.20 C ATOM 0 H ALA A 231 12.362 -1.085 0.120 1.00 0.11 H new ATOM 0 HA ALA A 231 14.485 -2.768 0.885 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.513 -4.253 -0.851 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.253 -3.541 0.186 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.531 -2.894 -1.448 1.00 0.20 H new ATOM 431 N VAL A 232 15.227 -0.871 -1.509 1.00 0.21 N ATOM 432 CA VAL A 232 16.255 -0.501 -2.476 1.00 0.33 C ATOM 433 C VAL A 232 17.167 0.578 -1.893 1.00 0.39 C ATOM 434 O VAL A 232 18.151 0.995 -2.507 1.00 0.50 O ATOM 435 CB VAL A 232 15.626 -0.028 -3.800 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.682 0.533 -4.739 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.882 -1.181 -4.451 1.00 0.37 C ATOM 0 H VAL A 232 14.599 -0.110 -1.251 1.00 0.21 H new ATOM 0 HA VAL A 232 16.856 -1.385 -2.691 1.00 0.33 H new ATOM 0 HB VAL A 232 14.920 0.775 -3.585 1.00 0.37 H new ATOM 0 HG11 VAL A 232 16.209 0.859 -5.665 1.00 0.51 H new ATOM 0 HG12 VAL A 232 17.176 1.382 -4.266 1.00 0.51 H new ATOM 0 HG13 VAL A 232 17.419 -0.239 -4.960 1.00 0.51 H new ATOM 0 HG21 VAL A 232 14.438 -0.845 -5.388 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.578 -1.996 -4.651 1.00 0.37 H new ATOM 0 HG23 VAL A 232 14.096 -1.531 -3.782 1.00 0.37 H new ATOM 447 N ALA A 233 16.853 0.987 -0.677 1.00 0.33 N ATOM 448 CA ALA A 233 17.638 1.984 0.025 1.00 0.41 C ATOM 449 C ALA A 233 18.197 1.343 1.284 1.00 0.44 C ATOM 450 O ALA A 233 18.956 1.947 2.043 1.00 0.52 O ATOM 451 CB ALA A 233 16.789 3.201 0.366 1.00 0.37 C ATOM 0 H ALA A 233 16.051 0.639 -0.151 1.00 0.33 H new ATOM 0 HA ALA A 233 18.454 2.330 -0.610 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.400 3.935 0.892 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.401 3.643 -0.552 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.958 2.898 1.002 1.00 0.37 H new ATOM 457 N LEU A 234 17.786 0.095 1.479 1.00 0.39 N ATOM 458 CA LEU A 234 18.212 -0.726 2.596 1.00 0.46 C ATOM 459 C LEU A 234 18.904 -1.964 2.044 1.00 0.53 C ATOM 460 O LEU A 234 19.190 -2.917 2.769 1.00 0.60 O ATOM 461 CB LEU A 234 17.001 -1.157 3.434 1.00 0.42 C ATOM 462 CG LEU A 234 16.487 -0.148 4.466 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.287 1.225 3.847 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.185 -0.652 5.065 1.00 0.45 C ATOM 0 H LEU A 234 17.136 -0.379 0.852 1.00 0.39 H new ATOM 0 HA LEU A 234 18.891 -0.155 3.230 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.183 -1.395 2.754 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.259 -2.078 3.957 1.00 0.42 H new ATOM 0 HG LEU A 234 17.235 -0.049 5.253 1.00 0.43 H new ATOM 0 HD11 LEU A 234 15.922 1.917 4.606 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.236 1.588 3.452 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.560 1.157 3.038 1.00 0.39 H new ATOM 0 HD21 LEU A 234 14.820 0.066 5.799 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.444 -0.772 4.275 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.356 -1.612 5.551 1.00 0.45 H new ATOM 476 N LYS A 235 19.166 -1.928 0.738 1.00 0.53 N ATOM 477 CA LYS A 235 19.792 -3.036 0.039 1.00 0.61 C ATOM 478 C LYS A 235 21.169 -2.653 -0.495 1.00 0.74 C ATOM 479 O LYS A 235 21.827 -3.449 -1.163 1.00 0.82 O ATOM 480 CB LYS A 235 18.892 -3.481 -1.112 1.00 0.54 C ATOM 481 CG LYS A 235 18.397 -4.912 -1.002 1.00 0.55 C ATOM 482 CD LYS A 235 17.793 -5.196 0.360 1.00 0.53 C ATOM 483 CE LYS A 235 16.418 -5.811 0.238 1.00 0.49 C ATOM 484 NZ LYS A 235 15.939 -6.368 1.532 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.949 -1.130 0.141 1.00 0.53 H new ATOM 0 HA LYS A 235 19.926 -3.856 0.745 1.00 0.61 H new ATOM 0 HB2 LYS A 235 18.031 -2.814 -1.163 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.438 -3.369 -2.049 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.653 -5.100 -1.776 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.225 -5.598 -1.183 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.446 -5.869 0.916 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.729 -4.270 0.931 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.714 -5.057 -0.115 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.440 -6.602 -0.511 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 14.993 -6.780 1.404 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 16.596 -7.105 1.857 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 15.893 -5.609 2.241 1.00 0.56 H new