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 -36:sc= 0.445 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0488 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.316 -9.961 -45.798 1.00 0.00 N ATOM 22 CA THR A 3 -29.418 -11.274 -45.171 1.00 0.00 C ATOM 23 C THR A 3 -30.240 -12.220 -46.040 1.00 0.00 C ATOM 24 O THR A 3 -31.444 -12.377 -45.838 1.00 0.00 O ATOM 25 CB THR A 3 -30.073 -11.145 -43.793 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.130 -10.198 -43.861 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.033 -10.681 -42.773 1.00 0.00 C ATOM 0 HA THR A 3 -28.413 -11.682 -45.059 1.00 0.00 H new ATOM 0 HB THR A 3 -30.471 -12.112 -43.486 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.880 -9.472 -44.471 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.500 -10.590 -41.793 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.223 -11.409 -42.722 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.633 -9.713 -43.076 1.00 0.00 H new ATOM 35 N THR A 4 -29.581 -12.849 -47.008 1.00 0.00 N ATOM 36 CA THR A 4 -30.260 -13.780 -47.903 1.00 0.00 C ATOM 37 C THR A 4 -29.296 -14.855 -48.390 1.00 0.00 C ATOM 38 O THR A 4 -28.154 -14.931 -47.936 1.00 0.00 O ATOM 39 CB THR A 4 -30.835 -13.023 -49.103 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.657 -11.627 -48.911 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.326 -13.336 -49.239 1.00 0.00 C ATOM 0 H THR A 4 -28.585 -12.732 -47.192 1.00 0.00 H new ATOM 0 HA THR A 4 -31.070 -14.259 -47.353 1.00 0.00 H new ATOM 0 HB THR A 4 -30.317 -13.333 -50.010 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.023 -11.142 -49.680 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.735 -12.797 -50.094 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.461 -14.407 -49.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.847 -13.027 -48.333 1.00 0.00 H new ATOM 49 N THR A 5 -29.763 -15.686 -49.317 1.00 0.00 N ATOM 50 CA THR A 5 -28.933 -16.756 -49.859 1.00 0.00 C ATOM 51 C THR A 5 -29.293 -17.027 -51.316 1.00 0.00 C ATOM 52 O THR A 5 -30.403 -16.736 -51.758 1.00 0.00 O ATOM 53 CB THR A 5 -29.125 -18.032 -49.037 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.507 -18.301 -48.939 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.558 -17.834 -47.630 1.00 0.00 C ATOM 0 H THR A 5 -30.705 -15.640 -49.706 1.00 0.00 H new ATOM 0 HA THR A 5 -27.890 -16.444 -49.807 1.00 0.00 H new ATOM 0 HB THR A 5 -28.607 -18.860 -49.521 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.645 -19.118 -48.416 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.698 -18.746 -47.050 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.494 -17.605 -47.695 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.077 -17.010 -47.141 1.00 0.00 H new ATOM 62 N PRO A 6 -28.372 -17.577 -52.060 1.00 0.00 N ATOM 63 CA PRO A 6 -28.576 -17.895 -53.499 1.00 0.00 C ATOM 64 C PRO A 6 -29.931 -18.551 -53.753 1.00 0.00 C ATOM 65 O PRO A 6 -30.296 -19.521 -53.089 1.00 0.00 O ATOM 66 CB PRO A 6 -27.430 -18.859 -53.845 1.00 0.00 C ATOM 67 CG PRO A 6 -26.626 -19.053 -52.593 1.00 0.00 C ATOM 68 CD PRO A 6 -27.034 -17.957 -51.611 1.00 0.00 C ATOM 0 HA PRO A 6 -28.571 -16.995 -54.114 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.822 -19.811 -54.203 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.809 -18.450 -54.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.812 -20.039 -52.167 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.559 -18.996 -52.810 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.044 -18.322 -50.584 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.345 -17.113 -51.643 1.00 0.00 H new ATOM 76 N LEU A 7 -30.670 -18.015 -54.718 1.00 0.00 N ATOM 77 CA LEU A 7 -31.983 -18.556 -55.052 1.00 0.00 C ATOM 78 C LEU A 7 -31.843 -19.896 -55.767 1.00 0.00 C ATOM 79 O LEU A 7 -31.538 -19.946 -56.959 1.00 0.00 O ATOM 80 CB LEU A 7 -32.740 -17.574 -55.948 1.00 0.00 C ATOM 81 CG LEU A 7 -32.718 -16.183 -55.314 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.697 -15.306 -56.040 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.107 -15.549 -55.430 1.00 0.00 C ATOM 0 H LEU A 7 -30.385 -17.212 -55.279 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.540 -18.706 -54.127 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.283 -17.542 -56.937 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.769 -17.907 -56.083 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.442 -16.268 -54.263 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.682 -14.314 -55.587 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.708 -15.757 -55.960 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.973 -15.221 -57.091 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.093 -14.557 -54.978 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.382 -15.465 -56.481 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.836 -16.173 -54.913 1.00 0.00 H new