USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N LEU A 18 2.804 2.533 -1.316 1.00 0.00 N ATOM 301 CA LEU A 18 3.648 3.639 -0.772 1.00 0.00 C ATOM 302 C LEU A 18 4.606 3.087 0.286 1.00 0.00 C ATOM 303 O LEU A 18 5.736 3.524 0.406 1.00 0.00 O ATOM 304 CB LEU A 18 2.660 4.631 -0.150 1.00 0.00 C ATOM 305 CG LEU A 18 3.297 6.024 -0.092 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.640 6.930 -1.136 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.093 6.624 1.303 1.00 0.00 C ATOM 0 HA LEU A 18 4.259 4.114 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.743 4.664 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.384 4.304 0.853 1.00 0.00 H new ATOM 0 HG LEU A 18 4.364 5.942 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.093 7.921 -1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.786 6.506 -2.129 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.573 7.010 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.546 7.614 1.343 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.026 6.705 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.561 5.980 2.048 1.00 0.00 H new ATOM 319 N ALA A 19 4.159 2.117 1.040 1.00 0.00 N ATOM 320 CA ALA A 19 5.032 1.506 2.090 1.00 0.00 C ATOM 321 C ALA A 19 6.152 0.693 1.430 1.00 0.00 C ATOM 322 O ALA A 19 7.273 0.674 1.901 1.00 0.00 O ATOM 323 CB ALA A 19 4.108 0.592 2.901 1.00 0.00 C ATOM 0 H ALA A 19 3.222 1.719 0.974 1.00 0.00 H new ATOM 0 HA ALA A 19 5.509 2.257 2.720 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.679 0.107 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.306 1.184 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.680 -0.167 2.246 1.00 0.00 H new ATOM 329 N ALA A 20 5.853 0.029 0.337 1.00 0.00 N ATOM 330 CA ALA A 20 6.897 -0.778 -0.371 1.00 0.00 C ATOM 331 C ALA A 20 8.023 0.139 -0.865 1.00 0.00 C ATOM 332 O ALA A 20 9.189 -0.199 -0.782 1.00 0.00 O ATOM 333 CB ALA A 20 6.170 -1.427 -1.552 1.00 0.00 C ATOM 0 H ALA A 20 4.929 0.012 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 20 7.355 -1.524 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.872 -2.037 -2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.361 -2.056 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.758 -0.651 -2.197 1.00 0.00 H new ATOM 339 N GLY A 21 7.679 1.303 -1.366 1.00 0.00 N ATOM 340 CA GLY A 21 8.723 2.256 -1.852 1.00 0.00 C ATOM 341 C GLY A 21 9.561 2.732 -0.662 1.00 0.00 C ATOM 342 O GLY A 21 10.775 2.766 -0.723 1.00 0.00 O ATOM 0 H GLY A 21 6.718 1.632 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.361 1.770 -2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.254 3.107 -2.346 1.00 0.00 H new ATOM 346 N VAL A 22 8.919 3.085 0.426 1.00 0.00 N ATOM 347 CA VAL A 22 9.675 3.545 1.634 1.00 0.00 C ATOM 348 C VAL A 22 10.511 2.385 2.196 1.00 0.00 C ATOM 349 O VAL A 22 11.649 2.566 2.589 1.00 0.00 O ATOM 350 CB VAL A 22 8.601 3.986 2.642 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.245 4.273 4.002 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.914 5.257 2.134 1.00 0.00 C ATOM 0 H VAL A 22 7.904 3.074 0.530 1.00 0.00 H new ATOM 0 HA VAL A 22 10.366 4.358 1.409 1.00 0.00 H new ATOM 0 HB VAL A 22 7.868 3.187 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.477 4.585 4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.734 3.371 4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.983 5.068 3.895 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.153 5.570 2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.653 6.050 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.446 5.057 1.170 1.00 0.00 H new ATOM 362 N GLY A 23 9.955 1.195 2.224 1.00 0.00 N ATOM 363 CA GLY A 23 10.710 0.015 2.747 1.00 0.00 C ATOM 364 C GLY A 23 11.948 -0.228 1.879 1.00 0.00 C ATOM 365 O GLY A 23 13.045 -0.378 2.381 1.00 0.00 O ATOM 0 H GLY A 23 9.007 0.992 1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.007 0.190 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.072 -0.869 2.744 1.00 0.00 H new ATOM 369 N ILE A 24 11.782 -0.255 0.577 1.00 0.00 N ATOM 370 CA ILE A 24 12.955 -0.475 -0.326 1.00 0.00 C ATOM 371 C ILE A 24 13.922 0.712 -0.217 1.00 0.00 C ATOM 372 O ILE A 24 15.121 0.539 -0.281 1.00 0.00 O ATOM 373 CB ILE A 24 12.372 -0.583 -1.744 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.615 -1.912 -1.895 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.499 -0.516 -2.782 1.00 0.00 C ATOM 376 CD1 ILE A 24 12.577 -3.093 -1.721 1.00 0.00 C ATOM 0 H ILE A 24 10.887 -0.134 0.103 1.00 0.00 H new ATOM 0 HA ILE A 24 13.517 -1.371 -0.064 1.00 0.00 H new ATOM 0 HB ILE A 24 11.685 0.247 -1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.818 -1.971 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.142 -1.960 -2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.076 -0.593 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.028 0.432 -2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.195 -1.339 -2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.028 -4.028 -1.830 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.359 -3.040 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.029 -3.051 -0.730 1.00 0.00 H new ATOM 388 N TYR A 25 13.415 1.912 -0.033 1.00 0.00 N ATOM 389 CA TYR A 25 14.329 3.091 0.103 1.00 0.00 C ATOM 390 C TYR A 25 15.217 2.916 1.344 1.00 0.00 C ATOM 391 O TYR A 25 16.317 3.433 1.407 1.00 0.00 O ATOM 392 CB TYR A 25 13.422 4.312 0.259 1.00 0.00 C ATOM 393 CG TYR A 25 14.262 5.563 0.158 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.555 6.112 -1.097 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.752 6.171 1.319 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.336 7.269 -1.188 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.533 7.329 1.228 1.00 0.00 C ATOM 398 CZ TYR A 25 15.825 7.878 -0.025 1.00 0.00 C ATOM 399 OH TYR A 25 16.594 9.019 -0.116 1.00 0.00 O ATOM 0 H TYR A 25 12.419 2.123 0.028 1.00 0.00 H new ATOM 0 HA TYR A 25 14.987 3.199 -0.759 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.653 4.311 -0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.909 4.280 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.178 5.642 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.527 5.746 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.562 7.693 -2.155 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.910 7.798 2.125 1.00 0.00 H new ATOM 0 HH TYR A 25 16.851 9.313 0.783 1.00 0.00 H new ATOM 409 N LEU A 26 14.756 2.172 2.320 1.00 0.00 N ATOM 410 CA LEU A 26 15.583 1.931 3.539 1.00 0.00 C ATOM 411 C LEU A 26 16.621 0.841 3.235 1.00 0.00 C ATOM 412 O LEU A 26 17.673 0.784 3.843 1.00 0.00 O ATOM 413 CB LEU A 26 14.599 1.457 4.613 1.00 0.00 C ATOM 414 CG LEU A 26 13.750 2.637 5.091 1.00 0.00 C ATOM 415 CD1 LEU A 26 12.413 2.120 5.628 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.490 3.384 6.205 1.00 0.00 C ATOM 0 H LEU A 26 13.841 1.721 2.323 1.00 0.00 H new ATOM 0 HA LEU A 26 16.123 2.820 3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.957 0.673 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.143 1.024 5.453 1.00 0.00 H new ATOM 0 HG LEU A 26 13.571 3.314 4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 26 11.808 2.960 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.884 1.589 4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.594 1.442 6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.884 4.224 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.671 2.706 7.039 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.442 3.754 5.825 1.00 0.00 H new ATOM 428 N LEU A 27 16.330 -0.021 2.283 1.00 0.00 N ATOM 429 CA LEU A 27 17.291 -1.107 1.919 1.00 0.00 C ATOM 430 C LEU A 27 17.495 -1.173 0.390 1.00 0.00 C ATOM 431 O LEU A 27 17.334 -2.225 -0.202 1.00 0.00 O ATOM 432 CB LEU A 27 16.622 -2.388 2.422 1.00 0.00 C ATOM 433 CG LEU A 27 17.683 -3.474 2.629 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.256 -3.371 4.045 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.048 -4.853 2.437 1.00 0.00 C ATOM 0 H LEU A 27 15.464 -0.015 1.744 1.00 0.00 H new ATOM 0 HA LEU A 27 18.277 -0.947 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.098 -2.194 3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.875 -2.727 1.704 1.00 0.00 H new ATOM 0 HG LEU A 27 18.484 -3.337 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.010 -4.145 4.189 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.711 -2.390 4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.455 -3.505 4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.803 -5.625 2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.245 -4.988 3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.643 -4.930 1.428 1.00 0.00 H new ATOM 447 N PRO A 28 17.846 -0.054 -0.213 1.00 0.00 N ATOM 448 CA PRO A 28 18.069 -0.015 -1.673 1.00 0.00 C ATOM 449 C PRO A 28 19.538 -0.321 -2.008 1.00 0.00 C ATOM 450 O PRO A 28 19.861 -0.709 -3.113 1.00 0.00 O ATOM 451 CB PRO A 28 17.700 1.419 -2.039 1.00 0.00 C ATOM 452 CG PRO A 28 17.883 2.228 -0.782 1.00 0.00 C ATOM 453 CD PRO A 28 18.066 1.270 0.377 1.00 0.00 C ATOM 0 HA PRO A 28 17.487 -0.755 -2.222 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.337 1.793 -2.840 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.672 1.479 -2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.750 2.882 -0.874 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.017 2.868 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.063 1.353 0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.354 1.473 1.177 1.00 0.00 H new