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 22:sc= 0.335 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 -31.052 -10.406 -47.375 1.00 0.00 N ATOM 22 CA THR A 3 -31.696 -11.689 -47.118 1.00 0.00 C ATOM 23 C THR A 3 -31.616 -12.586 -48.349 1.00 0.00 C ATOM 24 O THR A 3 -32.628 -12.868 -48.991 1.00 0.00 O ATOM 25 CB THR A 3 -33.163 -11.472 -46.737 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.251 -10.423 -45.782 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.734 -12.758 -46.141 1.00 0.00 C ATOM 0 HA THR A 3 -31.175 -12.176 -46.293 1.00 0.00 H new ATOM 0 HB THR A 3 -33.734 -11.204 -47.626 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.450 -9.861 -45.839 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.778 -12.601 -45.870 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.666 -13.561 -46.875 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.166 -13.030 -45.252 1.00 0.00 H new ATOM 35 N THR A 4 -30.407 -13.032 -48.673 1.00 0.00 N ATOM 36 CA THR A 4 -30.206 -13.896 -49.830 1.00 0.00 C ATOM 37 C THR A 4 -29.010 -14.818 -49.609 1.00 0.00 C ATOM 38 O THR A 4 -28.082 -14.481 -48.875 1.00 0.00 O ATOM 39 CB THR A 4 -29.974 -13.047 -51.082 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.648 -11.719 -50.699 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.243 -13.037 -51.936 1.00 0.00 C ATOM 0 H THR A 4 -29.557 -12.811 -48.155 1.00 0.00 H new ATOM 0 HA THR A 4 -31.100 -14.505 -49.965 1.00 0.00 H new ATOM 0 HB THR A 4 -29.153 -13.470 -51.661 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.498 -11.175 -51.500 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.077 -12.432 -52.827 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.491 -14.057 -52.230 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.066 -12.615 -51.359 1.00 0.00 H new ATOM 49 N THR A 5 -29.041 -15.981 -50.251 1.00 0.00 N ATOM 50 CA THR A 5 -27.954 -16.944 -50.117 1.00 0.00 C ATOM 51 C THR A 5 -27.800 -17.760 -51.397 1.00 0.00 C ATOM 52 O THR A 5 -28.731 -17.866 -52.195 1.00 0.00 O ATOM 53 CB THR A 5 -28.230 -17.884 -48.941 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.626 -17.995 -48.772 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.622 -17.307 -47.662 1.00 0.00 C ATOM 0 H THR A 5 -29.800 -16.278 -50.864 1.00 0.00 H new ATOM 0 HA THR A 5 -27.029 -16.396 -49.935 1.00 0.00 H new ATOM 0 HB THR A 5 -27.789 -18.861 -49.142 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.818 -18.596 -48.022 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.822 -17.980 -46.828 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.545 -17.196 -47.789 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.065 -16.333 -47.456 1.00 0.00 H new ATOM 62 N PRO A 6 -26.645 -18.330 -51.600 1.00 0.00 N ATOM 63 CA PRO A 6 -26.344 -19.148 -52.807 1.00 0.00 C ATOM 64 C PRO A 6 -27.481 -20.111 -53.141 1.00 0.00 C ATOM 65 O PRO A 6 -27.366 -21.319 -52.935 1.00 0.00 O ATOM 66 CB PRO A 6 -25.068 -19.920 -52.440 1.00 0.00 C ATOM 67 CG PRO A 6 -24.695 -19.514 -51.044 1.00 0.00 C ATOM 68 CD PRO A 6 -25.494 -18.258 -50.702 1.00 0.00 C ATOM 0 HA PRO A 6 -26.220 -18.525 -53.693 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.238 -20.995 -52.496 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.263 -19.688 -53.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.919 -20.315 -50.339 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.625 -19.318 -50.975 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.801 -18.250 -49.656 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.910 -17.353 -50.870 1.00 0.00 H new ATOM 76 N LEU A 7 -28.578 -19.567 -53.658 1.00 0.00 N ATOM 77 CA LEU A 7 -29.727 -20.388 -54.023 1.00 0.00 C ATOM 78 C LEU A 7 -30.720 -19.582 -54.855 1.00 0.00 C ATOM 79 O LEU A 7 -30.328 -18.824 -55.743 1.00 0.00 O ATOM 80 CB LEU A 7 -30.419 -20.906 -52.761 1.00 0.00 C ATOM 81 CG LEU A 7 -31.231 -22.157 -53.101 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.340 -23.395 -52.972 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.411 -22.278 -52.133 1.00 0.00 C ATOM 0 H LEU A 7 -28.696 -18.569 -53.833 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.374 -21.231 -54.617 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.678 -21.137 -51.996 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.072 -20.136 -52.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.603 -22.081 -54.123 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.919 -24.286 -53.214 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.498 -23.311 -53.659 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.968 -23.471 -51.950 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.990 -23.169 -52.375 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.038 -22.354 -51.112 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.047 -21.397 -52.222 1.00 0.00 H new