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 2.684 -1.744 0.117 1.00 0.40 N ATOM 295 CA ILE A 224 3.642 -2.568 -0.609 1.00 0.42 C ATOM 296 C ILE A 224 4.549 -1.692 -1.465 1.00 0.39 C ATOM 297 O ILE A 224 5.712 -2.018 -1.694 1.00 0.39 O ATOM 298 CB ILE A 224 2.946 -3.622 -1.497 1.00 0.45 C ATOM 299 CG1 ILE A 224 1.946 -2.963 -2.447 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.254 -4.663 -0.631 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.531 -2.624 -3.802 1.00 0.46 C ATOM 0 HA ILE A 224 4.238 -3.100 0.133 1.00 0.42 H new ATOM 0 HB ILE A 224 3.706 -4.117 -2.101 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.095 -3.629 -2.584 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.566 -2.051 -1.986 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.767 -5.401 -1.268 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.991 -5.159 0.000 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.507 -4.176 -0.003 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.765 -2.160 -4.423 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.364 -1.933 -3.676 1.00 0.46 H new ATOM 0 HD13 ILE A 224 2.885 -3.535 -4.284 1.00 0.46 H new ATOM 313 N CYS A 225 4.002 -0.581 -1.942 1.00 0.38 N ATOM 314 CA CYS A 225 4.762 0.361 -2.754 1.00 0.36 C ATOM 315 C CYS A 225 5.850 1.018 -1.915 1.00 0.34 C ATOM 316 O CYS A 225 6.944 1.308 -2.403 1.00 0.34 O ATOM 317 CB CYS A 225 3.839 1.434 -3.330 1.00 0.36 C ATOM 318 SG CYS A 225 4.626 2.506 -4.555 1.00 1.36 S ATOM 0 H CYS A 225 3.032 -0.310 -1.780 1.00 0.38 H new ATOM 0 HA CYS A 225 5.224 -0.187 -3.576 1.00 0.36 H new ATOM 0 HB2 CYS A 225 2.977 0.949 -3.788 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.462 2.050 -2.514 1.00 0.36 H new ATOM 0 HG CYS A 225 3.764 3.379 -4.985 1.00 1.36 H new ATOM 324 N LEU A 226 5.534 1.249 -0.644 1.00 0.35 N ATOM 325 CA LEU A 226 6.462 1.882 0.287 1.00 0.35 C ATOM 326 C LEU A 226 7.709 1.032 0.513 1.00 0.31 C ATOM 327 O LEU A 226 8.830 1.528 0.405 1.00 0.29 O ATOM 328 CB LEU A 226 5.758 2.155 1.619 1.00 0.40 C ATOM 329 CG LEU A 226 5.194 3.571 1.779 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.167 3.868 0.696 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.579 3.741 3.159 1.00 0.51 C ATOM 0 H LEU A 226 4.633 1.004 -0.233 1.00 0.35 H new ATOM 0 HA LEU A 226 6.785 2.825 -0.154 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.943 1.441 1.734 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.462 1.968 2.429 1.00 0.40 H new ATOM 0 HG LEU A 226 6.014 4.282 1.673 1.00 0.46 H new ATOM 0 HD11 LEU A 226 3.780 4.878 0.829 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.637 3.786 -0.284 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.347 3.153 0.766 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.182 4.751 3.259 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.772 3.020 3.289 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.341 3.574 3.920 1.00 0.51 H new ATOM 343 N ILE A 227 7.515 -0.245 0.827 1.00 0.33 N ATOM 344 CA ILE A 227 8.640 -1.145 1.072 1.00 0.31 C ATOM 345 C ILE A 227 9.555 -1.239 -0.144 1.00 0.25 C ATOM 346 O ILE A 227 10.771 -1.354 -0.001 1.00 0.22 O ATOM 347 CB ILE A 227 8.182 -2.560 1.480 1.00 0.38 C ATOM 348 CG1 ILE A 227 7.366 -3.213 0.365 1.00 0.38 C ATOM 349 CG2 ILE A 227 7.375 -2.497 2.767 1.00 0.45 C ATOM 350 CD1 ILE A 227 7.399 -4.725 0.403 1.00 0.46 C ATOM 0 H ILE A 227 6.596 -0.679 0.918 1.00 0.33 H new ATOM 0 HA ILE A 227 9.195 -0.713 1.905 1.00 0.31 H new ATOM 0 HB ILE A 227 9.067 -3.173 1.650 1.00 0.38 H new ATOM 0 HG12 ILE A 227 6.331 -2.878 0.438 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.744 -2.873 -0.599 1.00 0.38 H new ATOM 0 HG21 ILE A 227 7.056 -3.501 3.046 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.991 -2.077 3.562 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.498 -1.867 2.616 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.799 -5.123 -0.416 1.00 0.46 H new ATOM 0 HD12 ILE A 227 8.428 -5.069 0.300 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.993 -5.074 1.353 1.00 0.46 H new ATOM 362 N ILE A 228 8.969 -1.199 -1.338 1.00 0.24 N ATOM 363 CA ILE A 228 9.745 -1.282 -2.569 1.00 0.21 C ATOM 364 C ILE A 228 10.709 -0.109 -2.663 1.00 0.17 C ATOM 365 O ILE A 228 11.841 -0.250 -3.123 1.00 0.17 O ATOM 366 CB ILE A 228 8.833 -1.294 -3.812 1.00 0.26 C ATOM 367 CG1 ILE A 228 7.904 -2.510 -3.771 1.00 0.29 C ATOM 368 CG2 ILE A 228 9.665 -1.301 -5.087 1.00 0.27 C ATOM 369 CD1 ILE A 228 6.769 -2.435 -4.769 1.00 0.36 C ATOM 0 H ILE A 228 7.963 -1.110 -1.478 1.00 0.24 H new ATOM 0 HA ILE A 228 10.304 -2.217 -2.542 1.00 0.21 H new ATOM 0 HB ILE A 228 8.225 -0.389 -3.807 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.488 -3.410 -3.963 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.489 -2.607 -2.768 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.003 -1.309 -5.953 1.00 0.27 H new ATOM 0 HG22 ILE A 228 10.291 -0.410 -5.118 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.297 -2.189 -5.104 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.151 -3.329 -4.685 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.162 -1.553 -4.564 1.00 0.36 H new ATOM 0 HD13 ILE A 228 7.176 -2.369 -5.778 1.00 0.36 H new ATOM 381 N VAL A 229 10.242 1.050 -2.217 1.00 0.17 N ATOM 382 CA VAL A 229 11.044 2.261 -2.229 1.00 0.18 C ATOM 383 C VAL A 229 12.344 2.060 -1.455 1.00 0.14 C ATOM 384 O VAL A 229 13.426 2.387 -1.941 1.00 0.17 O ATOM 385 CB VAL A 229 10.257 3.438 -1.619 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.150 4.656 -1.431 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.056 3.778 -2.487 1.00 0.30 C ATOM 0 H VAL A 229 9.303 1.174 -1.840 1.00 0.17 H new ATOM 0 HA VAL A 229 11.284 2.491 -3.267 1.00 0.18 H new ATOM 0 HB VAL A 229 9.899 3.134 -0.635 1.00 0.24 H new ATOM 0 HG11 VAL A 229 10.568 5.470 -0.999 1.00 0.27 H new ATOM 0 HG12 VAL A 229 11.973 4.404 -0.762 1.00 0.27 H new ATOM 0 HG13 VAL A 229 11.549 4.967 -2.396 1.00 0.27 H new ATOM 0 HG21 VAL A 229 8.510 4.611 -2.043 1.00 0.30 H new ATOM 0 HG22 VAL A 229 9.395 4.057 -3.485 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.400 2.910 -2.556 1.00 0.30 H new ATOM 397 N TRP A 230 12.226 1.518 -0.245 1.00 0.14 N ATOM 398 CA TRP A 230 13.388 1.269 0.599 1.00 0.16 C ATOM 399 C TRP A 230 14.205 0.101 0.065 1.00 0.12 C ATOM 400 O TRP A 230 15.432 0.134 0.065 1.00 0.17 O ATOM 401 CB TRP A 230 12.952 0.984 2.039 1.00 0.24 C ATOM 402 CG TRP A 230 12.669 2.225 2.827 1.00 0.32 C ATOM 403 CD1 TRP A 230 13.581 3.145 3.255 1.00 0.35 C ATOM 404 CD2 TRP A 230 11.391 2.680 3.286 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.949 4.145 3.952 1.00 0.43 N ATOM 406 CE2 TRP A 230 11.604 3.883 3.985 1.00 0.46 C ATOM 407 CE3 TRP A 230 10.087 2.188 3.174 1.00 0.44 C ATOM 408 CZ2 TRP A 230 10.563 4.600 4.568 1.00 0.56 C ATOM 409 CZ3 TRP A 230 9.054 2.900 3.754 1.00 0.54 C ATOM 410 CH2 TRP A 230 9.297 4.095 4.442 1.00 0.59 C ATOM 0 H TRP A 230 11.336 1.243 0.171 1.00 0.14 H new ATOM 0 HA TRP A 230 14.011 2.163 0.587 1.00 0.16 H new ATOM 0 HB2 TRP A 230 12.059 0.359 2.024 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.732 0.413 2.542 1.00 0.24 H new ATOM 0 HD1 TRP A 230 14.644 3.094 3.072 1.00 0.35 H new ATOM 0 HE1 TRP A 230 13.406 4.952 4.376 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.890 1.268 2.644 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 10.748 5.521 5.100 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 8.043 2.529 3.675 1.00 0.54 H new ATOM 0 HH2 TRP A 230 8.468 4.629 4.882 1.00 0.59 H new ATOM 421 N ALA A 231 13.506 -0.927 -0.394 1.00 0.11 N ATOM 422 CA ALA A 231 14.143 -2.124 -0.927 1.00 0.16 C ATOM 423 C ALA A 231 14.897 -1.831 -2.218 1.00 0.20 C ATOM 424 O ALA A 231 15.600 -2.691 -2.745 1.00 0.29 O ATOM 425 CB ALA A 231 13.091 -3.196 -1.158 1.00 0.20 C ATOM 0 H ALA A 231 12.487 -0.956 -0.408 1.00 0.11 H new ATOM 0 HA ALA A 231 14.872 -2.479 -0.199 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.566 -4.092 -1.557 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.601 -3.435 -0.214 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.350 -2.831 -1.869 1.00 0.20 H new ATOM 431 N VAL A 232 14.738 -0.616 -2.724 1.00 0.21 N ATOM 432 CA VAL A 232 15.416 -0.196 -3.944 1.00 0.33 C ATOM 433 C VAL A 232 16.348 0.974 -3.646 1.00 0.39 C ATOM 434 O VAL A 232 17.065 1.473 -4.514 1.00 0.50 O ATOM 435 CB VAL A 232 14.400 0.177 -5.044 1.00 0.37 C ATOM 436 CG1 VAL A 232 15.094 0.803 -6.245 1.00 0.51 C ATOM 437 CG2 VAL A 232 13.622 -1.059 -5.461 1.00 0.37 C ATOM 0 H VAL A 232 14.143 0.100 -2.307 1.00 0.21 H new ATOM 0 HA VAL A 232 16.010 -1.031 -4.314 1.00 0.33 H new ATOM 0 HB VAL A 232 13.708 0.917 -4.641 1.00 0.37 H new ATOM 0 HG11 VAL A 232 14.353 1.055 -7.003 1.00 0.51 H new ATOM 0 HG12 VAL A 232 15.616 1.708 -5.933 1.00 0.51 H new ATOM 0 HG13 VAL A 232 15.811 0.095 -6.660 1.00 0.51 H new ATOM 0 HG21 VAL A 232 12.905 -0.793 -6.238 1.00 0.37 H new ATOM 0 HG22 VAL A 232 14.312 -1.810 -5.846 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.090 -1.462 -4.599 1.00 0.37 H new ATOM 447 N ALA A 233 16.364 1.373 -2.385 1.00 0.33 N ATOM 448 CA ALA A 233 17.219 2.456 -1.933 1.00 0.41 C ATOM 449 C ALA A 233 18.181 1.898 -0.897 1.00 0.44 C ATOM 450 O ALA A 233 19.065 2.588 -0.388 1.00 0.52 O ATOM 451 CB ALA A 233 16.390 3.593 -1.352 1.00 0.37 C ATOM 0 H ALA A 233 15.789 0.959 -1.651 1.00 0.33 H new ATOM 0 HA ALA A 233 17.779 2.865 -2.774 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.052 4.393 -1.020 1.00 0.37 H new ATOM 0 HB2 ALA A 233 15.712 3.976 -2.115 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.812 3.225 -0.504 1.00 0.37 H new ATOM 457 N LEU A 234 17.969 0.621 -0.597 1.00 0.39 N ATOM 458 CA LEU A 234 18.783 -0.133 0.339 1.00 0.46 C ATOM 459 C LEU A 234 19.398 -1.310 -0.404 1.00 0.53 C ATOM 460 O LEU A 234 19.987 -2.210 0.197 1.00 0.60 O ATOM 461 CB LEU A 234 17.922 -0.657 1.496 1.00 0.42 C ATOM 462 CG LEU A 234 17.653 0.317 2.645 1.00 0.43 C ATOM 463 CD1 LEU A 234 17.178 1.665 2.127 1.00 0.39 C ATOM 464 CD2 LEU A 234 16.621 -0.279 3.590 1.00 0.45 C ATOM 0 H LEU A 234 17.212 0.074 -1.007 1.00 0.39 H new ATOM 0 HA LEU A 234 19.560 0.512 0.749 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.963 -0.977 1.089 1.00 0.42 H new ATOM 0 HB3 LEU A 234 18.406 -1.543 1.907 1.00 0.42 H new ATOM 0 HG LEU A 234 18.587 0.479 3.184 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.996 2.334 2.968 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.942 2.096 1.479 1.00 0.39 H new ATOM 0 HD13 LEU A 234 16.255 1.533 1.562 1.00 0.39 H new ATOM 0 HD21 LEU A 234 16.431 0.417 4.407 1.00 0.45 H new ATOM 0 HD22 LEU A 234 15.694 -0.463 3.047 1.00 0.45 H new ATOM 0 HD23 LEU A 234 16.997 -1.219 3.994 1.00 0.45 H new ATOM 476 N LYS A 235 19.247 -1.282 -1.727 1.00 0.53 N ATOM 477 CA LYS A 235 19.737 -2.341 -2.589 1.00 0.61 C ATOM 478 C LYS A 235 20.839 -1.851 -3.517 1.00 0.74 C ATOM 479 O LYS A 235 21.943 -2.397 -3.534 1.00 0.82 O ATOM 480 CB LYS A 235 18.573 -2.897 -3.409 1.00 0.54 C ATOM 481 CG LYS A 235 18.278 -4.366 -3.160 1.00 0.55 C ATOM 482 CD LYS A 235 18.153 -4.673 -1.681 1.00 0.53 C ATOM 483 CE LYS A 235 16.873 -5.422 -1.382 1.00 0.49 C ATOM 484 NZ LYS A 235 16.875 -6.011 -0.014 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.781 -0.523 -2.225 1.00 0.53 H new ATOM 0 HA LYS A 235 20.163 -3.123 -1.961 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.678 -2.316 -3.187 1.00 0.54 H new ATOM 0 HB3 LYS A 235 18.790 -2.757 -4.468 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.354 -4.642 -3.668 1.00 0.55 H new ATOM 0 HG3 LYS A 235 19.073 -4.974 -3.591 1.00 0.55 H new ATOM 0 HD2 LYS A 235 19.008 -5.266 -1.357 1.00 0.53 H new ATOM 0 HD3 LYS A 235 18.175 -3.744 -1.111 1.00 0.53 H new ATOM 0 HE2 LYS A 235 16.025 -4.745 -1.483 1.00 0.49 H new ATOM 0 HE3 LYS A 235 16.737 -6.215 -2.117 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 15.980 -6.515 0.148 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 17.668 -6.677 0.076 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 16.978 -5.253 0.690 1.00 0.56 H new