USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 3 THR OG1 : rot 27:sc= 0.259 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.012 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.785 -10.080 -46.196 1.00 0.00 N ATOM 22 CA THR A 3 -29.419 -11.221 -45.545 1.00 0.00 C ATOM 23 C THR A 3 -30.178 -12.065 -46.564 1.00 0.00 C ATOM 24 O THR A 3 -31.399 -12.199 -46.487 1.00 0.00 O ATOM 25 CB THR A 3 -30.384 -10.735 -44.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.718 -9.803 -43.621 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.861 -11.926 -43.629 1.00 0.00 C ATOM 0 HA THR A 3 -28.641 -11.834 -45.089 1.00 0.00 H new ATOM 0 HB THR A 3 -31.243 -10.254 -44.929 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.996 -9.368 -44.122 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.548 -11.579 -42.858 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.371 -12.641 -44.275 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.004 -12.409 -43.160 1.00 0.00 H new ATOM 35 N THR A 4 -29.446 -12.633 -47.518 1.00 0.00 N ATOM 36 CA THR A 4 -30.061 -13.462 -48.547 1.00 0.00 C ATOM 37 C THR A 4 -29.077 -14.513 -49.047 1.00 0.00 C ATOM 38 O THR A 4 -27.966 -14.189 -49.467 1.00 0.00 O ATOM 39 CB THR A 4 -30.516 -12.588 -49.718 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.756 -11.387 -49.735 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.000 -12.252 -49.562 1.00 0.00 C ATOM 0 H THR A 4 -28.434 -12.535 -47.599 1.00 0.00 H new ATOM 0 HA THR A 4 -30.924 -13.967 -48.113 1.00 0.00 H new ATOM 0 HB THR A 4 -30.365 -13.128 -50.653 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.045 -10.827 -50.486 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.322 -11.630 -50.397 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.582 -13.173 -49.551 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.155 -11.713 -48.627 1.00 0.00 H new ATOM 49 N THR A 5 -29.491 -15.775 -48.998 1.00 0.00 N ATOM 50 CA THR A 5 -28.635 -16.869 -49.445 1.00 0.00 C ATOM 51 C THR A 5 -28.879 -17.172 -50.919 1.00 0.00 C ATOM 52 O THR A 5 -29.957 -16.905 -51.451 1.00 0.00 O ATOM 53 CB THR A 5 -28.910 -18.123 -48.612 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.302 -18.352 -48.590 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.424 -17.909 -47.177 1.00 0.00 C ATOM 0 H THR A 5 -30.407 -16.065 -48.656 1.00 0.00 H new ATOM 0 HA THR A 5 -27.596 -16.568 -49.315 1.00 0.00 H new ATOM 0 HB THR A 5 -28.388 -18.974 -49.049 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.493 -19.154 -48.061 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.622 -18.805 -46.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.353 -17.708 -47.182 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.950 -17.062 -46.737 1.00 0.00 H new ATOM 62 N PRO A 6 -27.897 -17.722 -51.582 1.00 0.00 N ATOM 63 CA PRO A 6 -27.985 -18.065 -53.026 1.00 0.00 C ATOM 64 C PRO A 6 -29.308 -18.743 -53.374 1.00 0.00 C ATOM 65 O PRO A 6 -29.555 -19.882 -52.978 1.00 0.00 O ATOM 66 CB PRO A 6 -26.804 -19.019 -53.267 1.00 0.00 C ATOM 67 CG PRO A 6 -26.097 -19.183 -51.953 1.00 0.00 C ATOM 68 CD PRO A 6 -26.594 -18.077 -51.023 1.00 0.00 C ATOM 0 HA PRO A 6 -27.943 -17.174 -53.653 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.155 -19.982 -53.639 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.129 -18.614 -54.020 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.304 -20.164 -51.526 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.017 -19.115 -52.087 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.680 -18.426 -49.994 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.915 -17.224 -51.014 1.00 0.00 H new ATOM 76 N LEU A 7 -30.154 -18.033 -54.114 1.00 0.00 N ATOM 77 CA LEU A 7 -31.449 -18.575 -54.505 1.00 0.00 C ATOM 78 C LEU A 7 -31.280 -19.655 -55.570 1.00 0.00 C ATOM 79 O LEU A 7 -30.178 -19.877 -56.071 1.00 0.00 O ATOM 80 CB LEU A 7 -32.341 -17.457 -55.048 1.00 0.00 C ATOM 81 CG LEU A 7 -31.754 -16.925 -56.357 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.581 -17.441 -57.535 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.787 -15.395 -56.343 1.00 0.00 C ATOM 0 H LEU A 7 -29.968 -17.089 -54.452 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.916 -19.018 -53.625 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.351 -17.832 -55.216 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.418 -16.651 -54.318 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.724 -17.267 -56.460 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.162 -17.062 -58.467 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.560 -18.531 -57.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.611 -17.099 -57.434 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.369 -15.014 -57.275 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.817 -15.054 -56.241 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.198 -15.026 -55.503 1.00 0.00 H new