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 Set 1.1: A 3 THR OG1 : rot -37:sc= 0.0747 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.0335 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.502 -9.931 -46.618 1.00 0.00 N ATOM 22 CA THR A 3 -30.783 -10.408 -46.108 1.00 0.00 C ATOM 23 C THR A 3 -31.364 -11.474 -47.031 1.00 0.00 C ATOM 24 O THR A 3 -32.580 -11.653 -47.102 1.00 0.00 O ATOM 25 CB THR A 3 -31.767 -9.241 -45.991 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.994 -8.685 -47.278 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.184 -8.171 -45.066 1.00 0.00 C ATOM 0 HA THR A 3 -30.620 -10.846 -45.123 1.00 0.00 H new ATOM 0 HB THR A 3 -32.710 -9.600 -45.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.162 -8.706 -47.795 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.885 -7.340 -44.983 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.010 -8.599 -44.079 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.241 -7.810 -45.476 1.00 0.00 H new ATOM 35 N THR A 4 -30.488 -12.181 -47.736 1.00 0.00 N ATOM 36 CA THR A 4 -30.926 -13.229 -48.653 1.00 0.00 C ATOM 37 C THR A 4 -29.863 -14.316 -48.771 1.00 0.00 C ATOM 38 O THR A 4 -28.838 -14.274 -48.090 1.00 0.00 O ATOM 39 CB THR A 4 -31.204 -12.631 -50.033 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.037 -11.221 -49.980 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.637 -12.961 -50.456 1.00 0.00 C ATOM 0 H THR A 4 -29.477 -12.050 -47.692 1.00 0.00 H new ATOM 0 HA THR A 4 -31.840 -13.673 -48.259 1.00 0.00 H new ATOM 0 HB THR A 4 -30.508 -13.053 -50.758 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.213 -10.837 -50.864 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.833 -12.534 -51.440 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.764 -14.043 -50.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.336 -12.541 -49.732 1.00 0.00 H new ATOM 49 N THR A 5 -30.113 -15.289 -49.643 1.00 0.00 N ATOM 50 CA THR A 5 -29.170 -16.383 -49.841 1.00 0.00 C ATOM 51 C THR A 5 -29.212 -16.873 -51.285 1.00 0.00 C ATOM 52 O THR A 5 -30.213 -16.701 -51.981 1.00 0.00 O ATOM 53 CB THR A 5 -29.505 -17.542 -48.899 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.878 -17.839 -49.021 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.215 -17.133 -47.453 1.00 0.00 C ATOM 0 H THR A 5 -30.953 -15.342 -50.219 1.00 0.00 H new ATOM 0 HA THR A 5 -28.168 -16.015 -49.622 1.00 0.00 H new ATOM 0 HB THR A 5 -28.901 -18.411 -49.158 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.106 -18.582 -48.424 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.455 -17.961 -46.786 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.160 -16.879 -47.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.823 -16.268 -47.191 1.00 0.00 H new ATOM 62 N PRO A 6 -28.148 -17.474 -51.739 1.00 0.00 N ATOM 63 CA PRO A 6 -28.043 -18.001 -53.126 1.00 0.00 C ATOM 64 C PRO A 6 -29.299 -18.758 -53.548 1.00 0.00 C ATOM 65 O PRO A 6 -29.649 -19.778 -52.954 1.00 0.00 O ATOM 66 CB PRO A 6 -26.827 -18.941 -53.090 1.00 0.00 C ATOM 67 CG PRO A 6 -26.293 -18.914 -51.687 1.00 0.00 C ATOM 68 CD PRO A 6 -26.924 -17.719 -50.977 1.00 0.00 C ATOM 0 HA PRO A 6 -27.933 -17.196 -53.852 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.114 -19.954 -53.374 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.066 -18.614 -53.799 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.536 -19.841 -51.167 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.207 -18.827 -51.692 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.140 -17.942 -49.932 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.264 -16.852 -50.988 1.00 0.00 H new ATOM 76 N LEU A 7 -29.972 -18.253 -54.576 1.00 0.00 N ATOM 77 CA LEU A 7 -31.188 -18.890 -55.068 1.00 0.00 C ATOM 78 C LEU A 7 -30.856 -20.180 -55.810 1.00 0.00 C ATOM 79 O LEU A 7 -29.688 -20.533 -55.969 1.00 0.00 O ATOM 80 CB LEU A 7 -31.934 -17.938 -56.004 1.00 0.00 C ATOM 81 CG LEU A 7 -30.926 -17.096 -56.786 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.329 -16.029 -55.867 1.00 0.00 C ATOM 83 CD2 LEU A 7 -29.807 -17.999 -57.311 1.00 0.00 C ATOM 0 H LEU A 7 -29.699 -17.410 -55.082 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.821 -19.129 -54.213 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.561 -18.505 -56.692 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.596 -17.291 -55.429 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.429 -16.613 -57.624 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.610 -15.429 -56.425 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.125 -15.386 -55.491 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.826 -16.511 -55.029 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.087 -17.400 -57.869 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.305 -18.481 -56.472 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.231 -18.760 -57.966 1.00 0.00 H new