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 Set 1.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.391 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.839 -9.909 -46.401 1.00 0.00 N ATOM 22 CA THR A 3 -29.822 -9.403 -47.351 1.00 0.00 C ATOM 23 C THR A 3 -30.535 -10.556 -48.049 1.00 0.00 C ATOM 24 O THR A 3 -31.764 -10.593 -48.109 1.00 0.00 O ATOM 25 CB THR A 3 -29.134 -8.519 -48.393 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.103 -8.020 -49.304 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.091 -9.341 -49.153 1.00 0.00 C ATOM 0 HA THR A 3 -30.558 -8.814 -46.805 1.00 0.00 H new ATOM 0 HB THR A 3 -28.642 -7.684 -47.894 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.663 -7.453 -49.971 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.601 -8.711 -49.895 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.347 -9.722 -48.453 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.580 -10.177 -49.653 1.00 0.00 H new ATOM 35 N THR A 4 -29.756 -11.494 -48.578 1.00 0.00 N ATOM 36 CA THR A 4 -30.326 -12.645 -49.270 1.00 0.00 C ATOM 37 C THR A 4 -29.406 -13.855 -49.144 1.00 0.00 C ATOM 38 O THR A 4 -28.427 -13.827 -48.399 1.00 0.00 O ATOM 39 CB THR A 4 -30.535 -12.313 -50.750 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.464 -10.905 -50.932 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.906 -12.819 -51.200 1.00 0.00 C ATOM 0 H THR A 4 -28.737 -11.481 -48.542 1.00 0.00 H new ATOM 0 HA THR A 4 -31.286 -12.883 -48.811 1.00 0.00 H new ATOM 0 HB THR A 4 -29.760 -12.796 -51.344 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.596 -10.690 -51.879 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.053 -12.582 -52.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.959 -13.899 -51.060 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.684 -12.338 -50.608 1.00 0.00 H new ATOM 49 N THR A 5 -29.728 -14.916 -49.877 1.00 0.00 N ATOM 50 CA THR A 5 -28.924 -16.132 -49.837 1.00 0.00 C ATOM 51 C THR A 5 -28.953 -16.837 -51.188 1.00 0.00 C ATOM 52 O THR A 5 -29.884 -16.661 -51.975 1.00 0.00 O ATOM 53 CB THR A 5 -29.456 -17.074 -48.755 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.858 -17.170 -48.890 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.130 -16.513 -47.371 1.00 0.00 C ATOM 0 H THR A 5 -30.534 -14.959 -50.501 1.00 0.00 H new ATOM 0 HA THR A 5 -27.895 -15.858 -49.605 1.00 0.00 H new ATOM 0 HB THR A 5 -28.993 -18.055 -48.865 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.212 -17.773 -48.203 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.512 -17.189 -46.605 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.050 -16.415 -47.263 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.596 -15.534 -47.256 1.00 0.00 H new ATOM 62 N PRO A 6 -27.952 -17.628 -51.465 1.00 0.00 N ATOM 63 CA PRO A 6 -27.843 -18.380 -52.745 1.00 0.00 C ATOM 64 C PRO A 6 -29.164 -19.033 -53.139 1.00 0.00 C ATOM 65 O PRO A 6 -29.605 -19.995 -52.508 1.00 0.00 O ATOM 66 CB PRO A 6 -26.767 -19.443 -52.475 1.00 0.00 C ATOM 67 CG PRO A 6 -26.313 -19.257 -51.057 1.00 0.00 C ATOM 68 CD PRO A 6 -26.814 -17.893 -50.589 1.00 0.00 C ATOM 0 HA PRO A 6 -27.588 -17.723 -53.576 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.169 -20.445 -52.623 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.931 -19.330 -53.166 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.708 -20.049 -50.421 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.226 -19.309 -50.993 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.111 -17.913 -49.540 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.045 -17.127 -50.688 1.00 0.00 H new ATOM 76 N LEU A 7 -29.791 -18.506 -54.185 1.00 0.00 N ATOM 77 CA LEU A 7 -31.065 -19.044 -54.651 1.00 0.00 C ATOM 78 C LEU A 7 -30.858 -20.390 -55.338 1.00 0.00 C ATOM 79 O LEU A 7 -29.729 -20.776 -55.642 1.00 0.00 O ATOM 80 CB LEU A 7 -31.718 -18.066 -55.629 1.00 0.00 C ATOM 81 CG LEU A 7 -30.850 -17.939 -56.882 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.530 -18.654 -58.050 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.670 -16.459 -57.227 1.00 0.00 C ATOM 0 H LEU A 7 -29.442 -17.713 -54.723 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.716 -19.185 -53.788 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.715 -18.416 -55.898 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.839 -17.091 -55.158 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.876 -18.392 -56.697 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.911 -18.563 -58.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.661 -19.708 -57.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.504 -18.201 -58.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.052 -16.366 -58.120 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.645 -16.007 -57.412 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.185 -15.948 -56.395 1.00 0.00 H new