USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 32 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 4 THR OG1 : rot -26:sc= 0.11 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.693 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.765 -72.074 -37.535 1.00 0.00 N ATOM 35 CA THR A 4 -54.488 -72.302 -36.119 1.00 0.00 C ATOM 36 C THR A 4 -55.761 -72.650 -35.351 1.00 0.00 C ATOM 37 O THR A 4 -56.863 -72.283 -35.756 1.00 0.00 O ATOM 38 CB THR A 4 -53.847 -71.055 -35.505 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.718 -69.945 -35.673 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.514 -70.771 -36.201 1.00 0.00 C ATOM 0 HA THR A 4 -53.802 -73.145 -36.045 1.00 0.00 H new ATOM 0 HB THR A 4 -53.672 -71.221 -34.442 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.285 -70.090 -36.459 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.057 -69.883 -35.764 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.847 -71.623 -36.071 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.687 -70.604 -37.264 1.00 0.00 H new ATOM 48 N THR A 5 -55.595 -73.351 -34.232 1.00 0.00 N ATOM 49 CA THR A 5 -56.731 -73.740 -33.403 1.00 0.00 C ATOM 50 C THR A 5 -56.274 -74.077 -31.986 1.00 0.00 C ATOM 51 O THR A 5 -55.103 -74.387 -31.765 1.00 0.00 O ATOM 52 CB THR A 5 -57.438 -74.944 -34.027 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.833 -75.841 -32.998 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.483 -75.655 -34.987 1.00 0.00 C ATOM 0 H THR A 5 -54.689 -73.660 -33.880 1.00 0.00 H new ATOM 0 HA THR A 5 -57.426 -72.902 -33.349 1.00 0.00 H new ATOM 0 HB THR A 5 -58.318 -74.608 -34.576 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.288 -76.613 -33.394 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.987 -76.513 -35.432 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.178 -74.965 -35.774 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.603 -75.994 -34.440 1.00 0.00 H new ATOM 62 N PRO A 6 -57.164 -74.025 -31.028 1.00 0.00 N ATOM 63 CA PRO A 6 -56.834 -74.332 -29.612 1.00 0.00 C ATOM 64 C PRO A 6 -55.915 -75.544 -29.504 1.00 0.00 C ATOM 65 O PRO A 6 -56.091 -76.538 -30.208 1.00 0.00 O ATOM 66 CB PRO A 6 -58.197 -74.607 -28.954 1.00 0.00 C ATOM 67 CG PRO A 6 -59.235 -74.442 -30.026 1.00 0.00 C ATOM 68 CD PRO A 6 -58.577 -73.680 -31.174 1.00 0.00 C ATOM 0 HA PRO A 6 -56.296 -73.516 -29.129 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.229 -75.613 -28.536 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.376 -73.914 -28.132 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.596 -75.413 -30.365 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.098 -73.896 -29.646 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.970 -73.990 -32.142 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.741 -72.606 -31.092 1.00 0.00 H new ATOM 76 N LEU A 7 -54.936 -75.447 -28.611 1.00 0.00 N ATOM 77 CA LEU A 7 -53.990 -76.533 -28.404 1.00 0.00 C ATOM 78 C LEU A 7 -54.635 -77.657 -27.599 1.00 0.00 C ATOM 79 O LEU A 7 -54.404 -78.836 -27.866 1.00 0.00 O ATOM 80 CB LEU A 7 -52.756 -76.011 -27.664 1.00 0.00 C ATOM 81 CG LEU A 7 -51.779 -75.399 -28.670 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.501 -74.341 -29.507 1.00 0.00 C ATOM 83 CD2 LEU A 7 -50.617 -74.746 -27.919 1.00 0.00 C ATOM 0 H LEU A 7 -54.779 -74.630 -28.022 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.692 -76.925 -29.376 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.050 -75.265 -26.926 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.274 -76.824 -27.121 1.00 0.00 H new ATOM 0 HG LEU A 7 -51.397 -76.182 -29.325 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.804 -73.906 -30.223 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.330 -74.804 -30.043 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.884 -73.558 -28.852 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -49.920 -74.310 -28.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.001 -73.964 -27.264 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -50.101 -75.498 -27.323 1.00 0.00 H new