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 -65:sc= 1.11 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 -30.127 -10.421 -46.660 1.00 0.00 N ATOM 22 CA THR A 3 -31.087 -11.458 -46.303 1.00 0.00 C ATOM 23 C THR A 3 -31.281 -12.431 -47.461 1.00 0.00 C ATOM 24 O THR A 3 -32.410 -12.734 -47.849 1.00 0.00 O ATOM 25 CB THR A 3 -32.431 -10.824 -45.936 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.425 -11.837 -45.853 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.826 -9.806 -47.008 1.00 0.00 C ATOM 0 HA THR A 3 -30.698 -12.005 -45.445 1.00 0.00 H new ATOM 0 HB THR A 3 -32.344 -10.320 -44.973 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.563 -12.233 -46.739 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.783 -9.355 -46.746 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.064 -9.029 -47.071 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.913 -10.308 -47.972 1.00 0.00 H new ATOM 35 N THR A 4 -30.173 -12.917 -48.011 1.00 0.00 N ATOM 36 CA THR A 4 -30.233 -13.856 -49.126 1.00 0.00 C ATOM 37 C THR A 4 -29.022 -14.783 -49.111 1.00 0.00 C ATOM 38 O THR A 4 -28.035 -14.520 -48.424 1.00 0.00 O ATOM 39 CB THR A 4 -30.276 -13.090 -50.450 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.143 -12.238 -50.540 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.554 -12.253 -50.517 1.00 0.00 C ATOM 0 H THR A 4 -29.229 -12.679 -47.706 1.00 0.00 H new ATOM 0 HA THR A 4 -31.137 -14.457 -49.024 1.00 0.00 H new ATOM 0 HB THR A 4 -30.265 -13.797 -51.279 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.169 -11.748 -51.388 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.583 -11.708 -51.461 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.422 -12.909 -50.450 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.569 -11.545 -49.688 1.00 0.00 H new ATOM 49 N THR A 5 -29.105 -15.869 -49.873 1.00 0.00 N ATOM 50 CA THR A 5 -28.009 -16.829 -49.939 1.00 0.00 C ATOM 51 C THR A 5 -27.964 -17.496 -51.311 1.00 0.00 C ATOM 52 O THR A 5 -28.952 -17.501 -52.044 1.00 0.00 O ATOM 53 CB THR A 5 -28.182 -17.896 -48.855 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.561 -18.067 -48.609 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.503 -17.438 -47.564 1.00 0.00 C ATOM 0 H THR A 5 -29.913 -16.105 -50.449 1.00 0.00 H new ATOM 0 HA THR A 5 -27.073 -16.295 -49.776 1.00 0.00 H new ATOM 0 HB THR A 5 -27.733 -18.832 -49.187 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.688 -18.750 -47.917 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.629 -18.201 -46.796 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.440 -17.281 -47.748 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.955 -16.505 -47.226 1.00 0.00 H new ATOM 62 N PRO A 6 -26.837 -18.054 -51.661 1.00 0.00 N ATOM 63 CA PRO A 6 -26.639 -18.725 -52.974 1.00 0.00 C ATOM 64 C PRO A 6 -27.817 -19.624 -53.340 1.00 0.00 C ATOM 65 O PRO A 6 -27.814 -20.819 -53.044 1.00 0.00 O ATOM 66 CB PRO A 6 -25.356 -19.553 -52.792 1.00 0.00 C ATOM 67 CG PRO A 6 -24.882 -19.324 -51.387 1.00 0.00 C ATOM 68 CD PRO A 6 -25.628 -18.107 -50.843 1.00 0.00 C ATOM 0 HA PRO A 6 -26.564 -18.003 -53.787 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.552 -20.611 -52.965 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.595 -19.248 -53.510 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.077 -20.201 -50.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.806 -19.154 -51.369 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.864 -18.221 -49.785 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.037 -17.197 -50.941 1.00 0.00 H new ATOM 76 N LEU A 7 -28.822 -19.041 -53.985 1.00 0.00 N ATOM 77 CA LEU A 7 -29.995 -19.802 -54.399 1.00 0.00 C ATOM 78 C LEU A 7 -30.846 -18.990 -55.370 1.00 0.00 C ATOM 79 O LEU A 7 -30.419 -17.945 -55.860 1.00 0.00 O ATOM 80 CB LEU A 7 -30.832 -20.178 -53.175 1.00 0.00 C ATOM 81 CG LEU A 7 -30.993 -21.698 -53.113 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.518 -22.100 -51.734 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.987 -22.148 -54.186 1.00 0.00 C ATOM 0 H LEU A 7 -28.848 -18.051 -54.231 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.658 -20.709 -54.901 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.350 -19.816 -52.267 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.810 -19.700 -53.230 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.028 -22.173 -53.287 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.633 -23.183 -51.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.812 -21.778 -50.968 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.484 -21.625 -51.560 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.103 -23.231 -54.143 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.952 -21.673 -54.010 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.615 -21.861 -55.170 1.00 0.00 H new