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 180:sc= -0.0599 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.805 -10.516 -47.293 1.00 0.00 N ATOM 22 CA THR A 3 -28.861 -11.594 -47.561 1.00 0.00 C ATOM 23 C THR A 3 -29.465 -12.609 -48.527 1.00 0.00 C ATOM 24 O THR A 3 -30.686 -12.705 -48.659 1.00 0.00 O ATOM 25 CB THR A 3 -28.482 -12.295 -46.254 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.562 -13.342 -46.529 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.738 -12.875 -45.601 1.00 0.00 C ATOM 0 HA THR A 3 -27.968 -11.164 -48.015 1.00 0.00 H new ATOM 0 HB THR A 3 -28.022 -11.576 -45.576 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.317 -13.790 -45.693 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.467 -13.374 -44.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.443 -12.071 -45.390 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.200 -13.594 -46.277 1.00 0.00 H new ATOM 35 N THR A 4 -28.604 -13.365 -49.201 1.00 0.00 N ATOM 36 CA THR A 4 -29.065 -14.369 -50.151 1.00 0.00 C ATOM 37 C THR A 4 -28.071 -15.523 -50.235 1.00 0.00 C ATOM 38 O THR A 4 -26.889 -15.360 -49.934 1.00 0.00 O ATOM 39 CB THR A 4 -29.235 -13.738 -51.536 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.004 -13.156 -51.943 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.318 -12.659 -51.477 1.00 0.00 C ATOM 0 H THR A 4 -27.590 -13.302 -49.108 1.00 0.00 H new ATOM 0 HA THR A 4 -30.025 -14.755 -49.807 1.00 0.00 H new ATOM 0 HB THR A 4 -29.529 -14.505 -52.253 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.110 -12.753 -52.830 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.439 -12.210 -52.463 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.261 -13.107 -51.164 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.027 -11.890 -50.762 1.00 0.00 H new ATOM 49 N THR A 5 -28.559 -16.688 -50.647 1.00 0.00 N ATOM 50 CA THR A 5 -27.705 -17.864 -50.763 1.00 0.00 C ATOM 51 C THR A 5 -28.165 -18.749 -51.917 1.00 0.00 C ATOM 52 O THR A 5 -29.315 -18.675 -52.351 1.00 0.00 O ATOM 53 CB THR A 5 -27.735 -18.665 -49.459 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.969 -18.429 -48.815 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.603 -18.206 -48.541 1.00 0.00 C ATOM 0 H THR A 5 -29.534 -16.843 -50.904 1.00 0.00 H new ATOM 0 HA THR A 5 -26.686 -17.530 -50.960 1.00 0.00 H new ATOM 0 HB THR A 5 -27.613 -19.726 -49.678 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.004 -18.937 -47.978 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.630 -18.780 -47.615 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.645 -18.363 -49.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.725 -17.147 -48.315 1.00 0.00 H new ATOM 62 N PRO A 6 -27.290 -19.580 -52.414 1.00 0.00 N ATOM 63 CA PRO A 6 -27.594 -20.498 -53.545 1.00 0.00 C ATOM 64 C PRO A 6 -28.944 -21.189 -53.373 1.00 0.00 C ATOM 65 O PRO A 6 -29.011 -22.392 -53.126 1.00 0.00 O ATOM 66 CB PRO A 6 -26.451 -21.525 -53.523 1.00 0.00 C ATOM 67 CG PRO A 6 -25.548 -21.152 -52.383 1.00 0.00 C ATOM 68 CD PRO A 6 -25.911 -19.733 -51.953 1.00 0.00 C ATOM 0 HA PRO A 6 -27.662 -19.960 -54.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.842 -22.534 -53.391 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.905 -21.515 -54.467 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.672 -21.847 -51.553 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.503 -21.204 -52.689 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.832 -19.608 -50.873 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.251 -18.994 -52.408 1.00 0.00 H new ATOM 76 N LEU A 7 -30.018 -20.417 -53.505 1.00 0.00 N ATOM 77 CA LEU A 7 -31.363 -20.966 -53.367 1.00 0.00 C ATOM 78 C LEU A 7 -32.403 -19.960 -53.849 1.00 0.00 C ATOM 79 O LEU A 7 -33.564 -20.009 -53.439 1.00 0.00 O ATOM 80 CB LEU A 7 -31.633 -21.321 -51.904 1.00 0.00 C ATOM 81 CG LEU A 7 -32.818 -22.286 -51.824 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.304 -23.712 -51.621 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.712 -21.895 -50.645 1.00 0.00 C ATOM 0 H LEU A 7 -29.985 -19.417 -53.706 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.434 -21.866 -53.978 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.748 -21.777 -51.460 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.847 -20.418 -51.333 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.391 -22.236 -52.750 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.149 -24.399 -51.564 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.665 -23.991 -52.459 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.731 -23.764 -50.695 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.557 -22.581 -50.586 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.138 -21.946 -49.720 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.079 -20.879 -50.788 1.00 0.00 H new