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 -34:sc= 0.0409 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 -28.514 -9.605 -45.989 1.00 0.00 N ATOM 22 CA THR A 3 -27.865 -10.885 -46.241 1.00 0.00 C ATOM 23 C THR A 3 -28.782 -11.795 -47.054 1.00 0.00 C ATOM 24 O THR A 3 -30.005 -11.709 -46.955 1.00 0.00 O ATOM 25 CB THR A 3 -27.507 -11.563 -44.917 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.700 -11.892 -44.220 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.662 -10.613 -44.067 1.00 0.00 C ATOM 0 HA THR A 3 -26.953 -10.704 -46.809 1.00 0.00 H new ATOM 0 HB THR A 3 -26.938 -12.471 -45.115 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.383 -11.212 -44.401 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.408 -11.097 -43.124 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.747 -10.361 -44.604 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.228 -9.703 -43.867 1.00 0.00 H new ATOM 35 N THR A 4 -28.177 -12.662 -47.859 1.00 0.00 N ATOM 36 CA THR A 4 -28.940 -13.586 -48.690 1.00 0.00 C ATOM 37 C THR A 4 -28.157 -14.872 -48.936 1.00 0.00 C ATOM 38 O THR A 4 -27.068 -15.057 -48.393 1.00 0.00 O ATOM 39 CB THR A 4 -29.274 -12.928 -50.031 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.567 -11.700 -50.143 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.779 -12.662 -50.109 1.00 0.00 C ATOM 0 H THR A 4 -27.165 -12.744 -47.954 1.00 0.00 H new ATOM 0 HA THR A 4 -29.862 -13.834 -48.164 1.00 0.00 H new ATOM 0 HB THR A 4 -28.982 -13.591 -50.845 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.778 -11.278 -51.002 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.017 -12.193 -51.064 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.320 -13.604 -50.023 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.074 -11.999 -49.296 1.00 0.00 H new ATOM 49 N THR A 5 -28.713 -15.755 -49.760 1.00 0.00 N ATOM 50 CA THR A 5 -28.046 -17.017 -50.066 1.00 0.00 C ATOM 51 C THR A 5 -28.352 -17.469 -51.491 1.00 0.00 C ATOM 52 O THR A 5 -29.372 -17.090 -52.067 1.00 0.00 O ATOM 53 CB THR A 5 -28.502 -18.101 -49.086 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.913 -18.156 -49.095 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.039 -17.744 -47.682 1.00 0.00 C ATOM 0 H THR A 5 -29.612 -15.623 -50.223 1.00 0.00 H new ATOM 0 HA THR A 5 -26.972 -16.860 -49.971 1.00 0.00 H new ATOM 0 HB THR A 5 -28.080 -19.062 -49.380 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.217 -18.848 -48.472 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.364 -18.516 -46.984 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.951 -17.673 -47.664 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.469 -16.786 -47.389 1.00 0.00 H new ATOM 62 N PRO A 6 -27.485 -18.256 -52.065 1.00 0.00 N ATOM 63 CA PRO A 6 -27.648 -18.765 -53.455 1.00 0.00 C ATOM 64 C PRO A 6 -29.057 -19.291 -53.719 1.00 0.00 C ATOM 65 O PRO A 6 -29.427 -20.362 -53.240 1.00 0.00 O ATOM 66 CB PRO A 6 -26.618 -19.895 -53.579 1.00 0.00 C ATOM 67 CG PRO A 6 -25.909 -19.996 -52.261 1.00 0.00 C ATOM 68 CD PRO A 6 -26.251 -18.747 -51.451 1.00 0.00 C ATOM 0 HA PRO A 6 -27.496 -17.970 -54.185 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.108 -20.837 -53.825 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.911 -19.684 -54.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.220 -20.894 -51.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.832 -20.071 -52.411 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.396 -18.982 -50.396 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.455 -18.005 -51.506 1.00 0.00 H new ATOM 76 N LEU A 7 -29.834 -18.538 -54.491 1.00 0.00 N ATOM 77 CA LEU A 7 -31.197 -18.951 -54.810 1.00 0.00 C ATOM 78 C LEU A 7 -31.175 -20.119 -55.791 1.00 0.00 C ATOM 79 O LEU A 7 -30.159 -20.391 -56.428 1.00 0.00 O ATOM 80 CB LEU A 7 -31.971 -17.782 -55.421 1.00 0.00 C ATOM 81 CG LEU A 7 -31.368 -17.418 -56.777 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.289 -17.911 -57.896 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.218 -15.898 -56.876 1.00 0.00 C ATOM 0 H LEU A 7 -29.549 -17.650 -54.903 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.691 -19.265 -53.890 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.021 -18.050 -55.539 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.935 -16.921 -54.753 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.390 -17.889 -56.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.858 -17.651 -58.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.399 -18.993 -57.827 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.267 -17.440 -57.796 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.788 -15.637 -57.843 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.197 -15.429 -56.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.563 -15.544 -56.080 1.00 0.00 H new