USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 28 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.42) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.833 -3.113 -2.540 1.00 0.00 N ATOM 290 CA LEU A 20 -4.356 -2.711 -3.858 1.00 0.00 C ATOM 291 C LEU A 20 -3.229 -1.696 -3.726 1.00 0.00 C ATOM 292 O LEU A 20 -2.298 -1.673 -4.530 1.00 0.00 O ATOM 293 CB LEU A 20 -5.502 -2.123 -4.684 1.00 0.00 C ATOM 294 CG LEU A 20 -6.205 -3.113 -5.614 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.251 -3.600 -6.692 1.00 0.00 C ATOM 296 CD2 LEU A 20 -6.761 -4.285 -4.819 1.00 0.00 C ATOM 0 HA LEU A 20 -3.974 -3.593 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.241 -1.701 -4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.113 -1.299 -5.283 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.037 -2.602 -6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.768 -4.304 -7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.901 -2.751 -7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.399 -4.096 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.258 -4.980 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.946 -4.797 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.478 -3.919 -4.084 1.00 0.00 H new ATOM 308 N ARG A 21 -3.320 -0.862 -2.694 1.00 0.00 N ATOM 309 CA ARG A 21 -2.310 0.147 -2.441 1.00 0.00 C ATOM 310 C ARG A 21 -1.146 -0.449 -1.666 1.00 0.00 C ATOM 311 O ARG A 21 0.001 -0.035 -1.827 1.00 0.00 O ATOM 312 CB ARG A 21 -2.908 1.328 -1.674 1.00 0.00 C ATOM 313 CG ARG A 21 -2.375 2.679 -2.125 1.00 0.00 C ATOM 314 CD ARG A 21 -3.395 3.433 -2.965 1.00 0.00 C ATOM 315 NE ARG A 21 -3.057 3.413 -4.386 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.148 4.210 -4.944 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.477 5.084 -4.203 1.00 0.00 N ATOM 318 NH2 ARG A 21 -1.906 4.131 -6.245 1.00 0.00 N ATOM 0 H ARG A 21 -4.087 -0.869 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.941 0.509 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.991 1.316 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.702 1.202 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.110 3.276 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.462 2.536 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.381 2.991 -2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.455 4.466 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.546 2.749 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.657 5.147 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.782 5.692 -4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.416 3.460 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.210 4.742 -6.672 1.00 0.00 H new ATOM 332 N ASP A 22 -1.449 -1.435 -0.830 1.00 0.00 N ATOM 333 CA ASP A 22 -0.425 -2.099 -0.039 1.00 0.00 C ATOM 334 C ASP A 22 0.471 -2.933 -0.934 1.00 0.00 C ATOM 335 O ASP A 22 1.664 -3.084 -0.672 1.00 0.00 O ATOM 336 CB ASP A 22 -1.059 -2.970 1.047 1.00 0.00 C ATOM 337 CG ASP A 22 -0.335 -2.857 2.376 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.148 -1.749 2.696 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.250 -3.873 3.094 1.00 0.00 O ATOM 0 H ASP A 22 -2.394 -1.790 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 22 0.182 -1.336 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.101 -2.680 1.179 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.056 -4.010 0.722 1.00 0.00 H new ATOM 344 N TYR A 23 -0.105 -3.454 -2.009 1.00 0.00 N ATOM 345 CA TYR A 23 0.652 -4.248 -2.960 1.00 0.00 C ATOM 346 C TYR A 23 1.768 -3.400 -3.545 1.00 0.00 C ATOM 347 O TYR A 23 2.857 -3.892 -3.842 1.00 0.00 O ATOM 348 CB TYR A 23 -0.256 -4.776 -4.072 1.00 0.00 C ATOM 349 CG TYR A 23 0.153 -6.137 -4.593 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.406 -6.338 -5.159 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.715 -7.218 -4.515 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.781 -7.581 -5.635 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.344 -8.464 -4.987 1.00 0.00 C ATOM 354 CZ TYR A 23 0.903 -8.639 -5.546 1.00 0.00 C ATOM 355 OH TYR A 23 1.274 -9.878 -6.018 1.00 0.00 O ATOM 0 H TYR A 23 -1.092 -3.340 -2.242 1.00 0.00 H new ATOM 0 HA TYR A 23 1.081 -5.107 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.279 -4.831 -3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.256 -4.065 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.097 -5.511 -5.228 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.694 -7.084 -4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.757 -7.722 -6.074 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.029 -9.296 -4.918 1.00 0.00 H new ATOM 0 HH TYR A 23 0.541 -10.514 -5.879 1.00 0.00 H new ATOM 365 N LEU A 24 1.489 -2.110 -3.673 1.00 0.00 N ATOM 366 CA LEU A 24 2.462 -1.166 -4.188 1.00 0.00 C ATOM 367 C LEU A 24 3.485 -0.837 -3.110 1.00 0.00 C ATOM 368 O LEU A 24 4.641 -0.532 -3.405 1.00 0.00 O ATOM 369 CB LEU A 24 1.772 0.111 -4.672 1.00 0.00 C ATOM 370 CG LEU A 24 1.488 0.165 -6.174 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.477 1.256 -6.489 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.776 0.388 -6.952 1.00 0.00 C ATOM 0 H LEU A 24 0.591 -1.695 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 24 2.973 -1.620 -5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.830 0.222 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.394 0.965 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 24 1.064 -0.792 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.288 1.278 -7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.455 1.052 -5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.871 2.221 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.555 0.424 -8.019 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.229 1.330 -6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.468 -0.430 -6.752 1.00 0.00 H new ATOM 384 N ARG A 25 3.049 -0.910 -1.854 1.00 0.00 N ATOM 385 CA ARG A 25 3.923 -0.631 -0.727 1.00 0.00 C ATOM 386 C ARG A 25 4.921 -1.765 -0.529 1.00 0.00 C ATOM 387 O ARG A 25 6.044 -1.548 -0.071 1.00 0.00 O ATOM 388 CB ARG A 25 3.102 -0.424 0.548 1.00 0.00 C ATOM 389 CG ARG A 25 2.858 1.039 0.883 1.00 0.00 C ATOM 390 CD ARG A 25 1.740 1.624 0.035 1.00 0.00 C ATOM 391 NE ARG A 25 1.222 2.871 0.597 1.00 0.00 N ATOM 392 CZ ARG A 25 0.512 3.758 -0.097 1.00 0.00 C ATOM 393 NH1 ARG A 25 0.234 3.541 -1.377 1.00 0.00 N ATOM 394 NH2 ARG A 25 0.077 4.864 0.490 1.00 0.00 N ATOM 0 H ARG A 25 2.095 -1.160 -1.596 1.00 0.00 H new ATOM 0 HA ARG A 25 4.475 0.284 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.142 -0.928 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.617 -0.898 1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.604 1.134 1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.774 1.608 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.108 1.807 -0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.930 0.899 -0.047 1.00 0.00 H new ATOM 0 HE ARG A 25 1.416 3.073 1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.565 2.691 -1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.310 4.224 -1.904 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.286 5.036 1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.467 5.544 -0.042 1.00 0.00 H new ATOM 408 N GLN A 26 4.504 -2.973 -0.883 1.00 0.00 N ATOM 409 CA GLN A 26 5.353 -4.145 -0.755 1.00 0.00 C ATOM 410 C GLN A 26 6.226 -4.324 -1.989 1.00 0.00 C ATOM 411 O GLN A 26 7.272 -4.971 -1.933 1.00 0.00 O ATOM 412 CB GLN A 26 4.506 -5.398 -0.521 1.00 0.00 C ATOM 413 CG GLN A 26 3.674 -5.341 0.749 1.00 0.00 C ATOM 414 CD GLN A 26 4.473 -5.704 1.986 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.295 -4.920 2.461 1.00 0.00 O ATOM 416 NE2 GLN A 26 4.234 -6.900 2.512 1.00 0.00 N ATOM 0 H GLN A 26 3.577 -3.165 -1.263 1.00 0.00 H new ATOM 0 HA GLN A 26 6.004 -3.995 0.106 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.843 -5.543 -1.374 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.162 -6.267 -0.477 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.265 -4.337 0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.827 -6.021 0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.543 -7.517 2.084 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.741 -7.202 3.344 1.00 0.00 H new ATOM 425 N ILE A 27 5.797 -3.740 -3.104 1.00 0.00 N ATOM 426 CA ILE A 27 6.552 -3.826 -4.347 1.00 0.00 C ATOM 427 C ILE A 27 8.004 -3.433 -4.109 1.00 0.00 C ATOM 428 O ILE A 27 8.930 -4.064 -4.621 1.00 0.00 O ATOM 429 CB ILE A 27 5.926 -2.928 -5.444 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.954 -3.643 -6.795 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.630 -1.579 -5.537 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.695 -4.432 -7.086 1.00 0.00 C ATOM 0 H ILE A 27 4.932 -3.203 -3.171 1.00 0.00 H new ATOM 0 HA ILE A 27 6.516 -4.859 -4.694 1.00 0.00 H new ATOM 0 HB ILE A 27 4.889 -2.738 -5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.102 -2.906 -7.584 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.810 -4.317 -6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.163 -0.978 -6.317 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.550 -1.060 -4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.682 -1.733 -5.779 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.784 -4.913 -8.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.556 -5.192 -6.317 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.837 -3.760 -7.090 1.00 0.00 H new ATOM 444 N ASN A 28 8.186 -2.385 -3.316 1.00 0.00 N ATOM 445 CA ASN A 28 9.513 -1.896 -2.985 1.00 0.00 C ATOM 446 C ASN A 28 10.199 -2.829 -1.996 1.00 0.00 C ATOM 447 O ASN A 28 11.426 -2.923 -1.971 1.00 0.00 O ATOM 448 CB ASN A 28 9.434 -0.480 -2.407 1.00 0.00 C ATOM 449 CG ASN A 28 8.911 0.525 -3.413 1.00 0.00 C ATOM 450 OD1 ASN A 28 9.680 1.130 -4.161 1.00 0.00 O ATOM 451 ND2 ASN A 28 7.596 0.711 -3.437 1.00 0.00 N ATOM 0 H ASN A 28 7.425 -1.856 -2.889 1.00 0.00 H new ATOM 0 HA ASN A 28 10.103 -1.868 -3.901 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.786 -0.484 -1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.424 -0.172 -2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 28 7.187 1.376 -4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.995 0.188 -2.799 1.00 0.00 H new ATOM 458 N GLU A 29 9.405 -3.533 -1.189 1.00 0.00 N ATOM 459 CA GLU A 29 9.957 -4.467 -0.222 1.00 0.00 C ATOM 460 C GLU A 29 10.115 -5.849 -0.838 1.00 0.00 C ATOM 461 O GLU A 29 10.106 -6.865 -0.143 1.00 0.00 O ATOM 462 CB GLU A 29 9.084 -4.536 1.030 1.00 0.00 C ATOM 463 CG GLU A 29 9.880 -4.709 2.315 1.00 0.00 C ATOM 464 CD GLU A 29 9.729 -3.534 3.260 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.643 -3.391 3.862 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.695 -2.753 3.396 1.00 0.00 O ATOM 0 H GLU A 29 8.387 -3.472 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 29 10.943 -4.105 0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.490 -3.625 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.385 -5.366 0.930 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.555 -5.619 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.934 -4.839 2.070 1.00 0.00 H new ATOM 473 N TYR A 30 10.282 -5.863 -2.149 1.00 0.00 N ATOM 474 CA TYR A 30 10.471 -7.085 -2.900 1.00 0.00 C ATOM 475 C TYR A 30 11.760 -6.994 -3.704 1.00 0.00 C ATOM 476 O TYR A 30 12.466 -7.986 -3.891 1.00 0.00 O ATOM 477 CB TYR A 30 9.278 -7.343 -3.823 1.00 0.00 C ATOM 478 CG TYR A 30 8.621 -8.689 -3.600 1.00 0.00 C ATOM 479 CD1 TYR A 30 9.374 -9.857 -3.597 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.252 -8.789 -3.394 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.778 -11.088 -3.395 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.649 -10.016 -3.190 1.00 0.00 C ATOM 483 CZ TYR A 30 7.416 -11.161 -3.191 1.00 0.00 C ATOM 484 OH TYR A 30 6.821 -12.385 -2.989 1.00 0.00 O ATOM 0 H TYR A 30 10.290 -5.020 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 30 10.543 -7.921 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.537 -6.557 -3.674 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.610 -7.277 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 30 10.441 -9.802 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.648 -7.894 -3.393 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.376 -11.988 -3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.583 -10.077 -3.031 1.00 0.00 H new ATOM 0 HH TYR A 30 5.857 -12.263 -2.860 1.00 0.00 H new ATOM 494 N PHE A 31 12.065 -5.785 -4.161 1.00 0.00 N ATOM 495 CA PHE A 31 13.270 -5.535 -4.927 1.00 0.00 C ATOM 496 C PHE A 31 14.444 -5.219 -4.002 1.00 0.00 C ATOM 497 O PHE A 31 15.602 -5.293 -4.409 1.00 0.00 O ATOM 498 CB PHE A 31 13.049 -4.381 -5.909 1.00 0.00 C ATOM 499 CG PHE A 31 12.877 -4.828 -7.332 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.926 -5.780 -7.663 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.665 -4.296 -8.339 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.766 -6.193 -8.971 1.00 0.00 C ATOM 503 CE2 PHE A 31 13.509 -4.704 -9.650 1.00 0.00 C ATOM 504 CZ PHE A 31 12.558 -5.654 -9.967 1.00 0.00 C ATOM 0 H PHE A 31 11.486 -4.959 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 31 13.507 -6.437 -5.491 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.166 -3.819 -5.604 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.897 -3.698 -5.851 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.303 -6.204 -6.889 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.411 -3.553 -8.097 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.022 -6.937 -9.215 1.00 0.00 H new ATOM 0 HE2 PHE A 31 14.130 -4.281 -10.426 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.434 -5.975 -10.991 1.00 0.00 H new