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=-0.00163 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.189 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.241 -9.811 -45.975 1.00 0.00 N ATOM 22 CA THR A 3 -28.545 -11.048 -46.310 1.00 0.00 C ATOM 23 C THR A 3 -29.471 -11.995 -47.065 1.00 0.00 C ATOM 24 O THR A 3 -30.690 -11.957 -46.894 1.00 0.00 O ATOM 25 CB THR A 3 -28.040 -11.725 -45.034 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.271 -13.124 -45.122 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.783 -11.158 -43.823 1.00 0.00 C ATOM 0 HA THR A 3 -27.696 -10.806 -46.949 1.00 0.00 H new ATOM 0 HB THR A 3 -26.972 -11.538 -44.920 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.947 -13.561 -44.307 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.422 -11.642 -42.915 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.606 -10.084 -43.757 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.852 -11.343 -43.932 1.00 0.00 H new ATOM 35 N THR A 4 -28.883 -12.845 -47.902 1.00 0.00 N ATOM 36 CA THR A 4 -29.662 -13.799 -48.682 1.00 0.00 C ATOM 37 C THR A 4 -28.848 -15.056 -48.970 1.00 0.00 C ATOM 38 O THR A 4 -27.782 -15.256 -48.393 1.00 0.00 O ATOM 39 CB THR A 4 -30.101 -13.161 -50.002 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.921 -11.754 -49.928 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.576 -13.475 -50.256 1.00 0.00 C ATOM 0 H THR A 4 -27.876 -12.892 -48.056 1.00 0.00 H new ATOM 0 HA THR A 4 -30.541 -14.077 -48.101 1.00 0.00 H new ATOM 0 HB THR A 4 -29.500 -13.563 -50.818 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.200 -11.344 -50.773 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.888 -13.020 -51.196 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.714 -14.555 -50.312 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.179 -13.074 -49.441 1.00 0.00 H new ATOM 49 N THR A 5 -29.359 -15.898 -49.864 1.00 0.00 N ATOM 50 CA THR A 5 -28.674 -17.139 -50.224 1.00 0.00 C ATOM 51 C THR A 5 -28.938 -17.510 -51.680 1.00 0.00 C ATOM 52 O THR A 5 -29.946 -17.106 -52.260 1.00 0.00 O ATOM 53 CB THR A 5 -29.134 -18.286 -49.321 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.545 -18.362 -49.370 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.700 -17.999 -47.884 1.00 0.00 C ATOM 0 H THR A 5 -30.242 -15.746 -50.352 1.00 0.00 H new ATOM 0 HA THR A 5 -27.605 -16.975 -50.090 1.00 0.00 H new ATOM 0 HB THR A 5 -28.694 -19.225 -49.657 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.853 -19.095 -48.797 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.025 -18.813 -47.236 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.614 -17.914 -47.842 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.151 -17.065 -47.547 1.00 0.00 H new ATOM 62 N PRO A 6 -28.053 -18.263 -52.274 1.00 0.00 N ATOM 63 CA PRO A 6 -28.174 -18.695 -53.692 1.00 0.00 C ATOM 64 C PRO A 6 -29.603 -19.094 -54.050 1.00 0.00 C ATOM 65 O PRO A 6 -30.209 -19.937 -53.388 1.00 0.00 O ATOM 66 CB PRO A 6 -27.217 -19.894 -53.804 1.00 0.00 C ATOM 67 CG PRO A 6 -26.596 -20.079 -52.450 1.00 0.00 C ATOM 68 CD PRO A 6 -26.836 -18.790 -51.665 1.00 0.00 C ATOM 0 HA PRO A 6 -27.925 -17.891 -54.384 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.755 -20.792 -54.109 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.452 -19.709 -54.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.040 -20.931 -51.936 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.529 -20.282 -52.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.967 -18.983 -50.600 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.001 -18.096 -51.762 1.00 0.00 H new ATOM 76 N LEU A 7 -30.133 -18.482 -55.104 1.00 0.00 N ATOM 77 CA LEU A 7 -31.490 -18.777 -55.547 1.00 0.00 C ATOM 78 C LEU A 7 -31.557 -20.156 -56.197 1.00 0.00 C ATOM 79 O LEU A 7 -31.324 -20.298 -57.398 1.00 0.00 O ATOM 80 CB LEU A 7 -31.954 -17.716 -56.548 1.00 0.00 C ATOM 81 CG LEU A 7 -31.738 -16.325 -55.953 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.506 -15.681 -56.592 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.967 -15.457 -56.232 1.00 0.00 C ATOM 0 H LEU A 7 -29.646 -17.782 -55.664 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.145 -18.768 -54.676 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.400 -17.814 -57.481 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.008 -17.862 -56.786 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.587 -16.410 -54.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.352 -14.689 -56.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.630 -16.299 -56.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.657 -15.596 -57.668 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.815 -14.464 -55.808 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.116 -15.373 -57.308 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.846 -15.914 -55.778 1.00 0.00 H new