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 180:sc= -0.0134 USER MOD Single : A 5 THR OG1 : rot 51:sc= 0.0792 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.804 -72.518 -37.213 1.00 0.00 N ATOM 35 CA THR A 4 -54.306 -72.716 -35.858 1.00 0.00 C ATOM 36 C THR A 4 -55.465 -72.833 -34.873 1.00 0.00 C ATOM 37 O THR A 4 -55.862 -71.851 -34.247 1.00 0.00 O ATOM 38 CB THR A 4 -53.407 -71.544 -35.455 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.173 -71.590 -34.054 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.092 -70.226 -35.816 1.00 0.00 C ATOM 0 HA THR A 4 -53.729 -73.641 -35.834 1.00 0.00 H new ATOM 0 HB THR A 4 -52.457 -71.614 -35.986 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.596 -70.841 -33.794 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.451 -69.392 -35.529 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.272 -70.192 -36.890 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.042 -70.153 -35.287 1.00 0.00 H new ATOM 48 N THR A 5 -56.002 -74.042 -34.740 1.00 0.00 N ATOM 49 CA THR A 5 -57.115 -74.276 -33.828 1.00 0.00 C ATOM 50 C THR A 5 -56.614 -74.407 -32.393 1.00 0.00 C ATOM 51 O THR A 5 -55.460 -74.765 -32.157 1.00 0.00 O ATOM 52 CB THR A 5 -57.860 -75.551 -34.229 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.960 -76.439 -34.878 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.005 -75.198 -35.179 1.00 0.00 C ATOM 0 H THR A 5 -55.687 -74.869 -35.248 1.00 0.00 H new ATOM 0 HA THR A 5 -57.794 -73.425 -33.887 1.00 0.00 H new ATOM 0 HB THR A 5 -58.265 -76.031 -33.338 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.157 -76.552 -34.327 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.535 -76.107 -35.464 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.695 -74.517 -34.680 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.603 -74.718 -36.071 1.00 0.00 H new ATOM 62 N PRO A 6 -57.461 -74.123 -31.442 1.00 0.00 N ATOM 63 CA PRO A 6 -57.113 -74.201 -29.998 1.00 0.00 C ATOM 64 C PRO A 6 -56.342 -75.475 -29.662 1.00 0.00 C ATOM 65 O PRO A 6 -56.795 -76.581 -29.955 1.00 0.00 O ATOM 66 CB PRO A 6 -58.469 -74.179 -29.274 1.00 0.00 C ATOM 67 CG PRO A 6 -59.529 -74.094 -30.333 1.00 0.00 C ATOM 68 CD PRO A 6 -58.845 -73.697 -31.639 1.00 0.00 C ATOM 0 HA PRO A 6 -56.460 -73.381 -29.699 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.598 -75.077 -28.670 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.531 -73.327 -28.597 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.038 -75.051 -30.443 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.286 -73.360 -30.059 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.299 -74.193 -32.497 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.913 -72.624 -31.818 1.00 0.00 H new ATOM 76 N LEU A 7 -55.175 -75.310 -29.049 1.00 0.00 N ATOM 77 CA LEU A 7 -54.349 -76.454 -28.679 1.00 0.00 C ATOM 78 C LEU A 7 -54.918 -77.150 -27.446 1.00 0.00 C ATOM 79 O LEU A 7 -54.173 -77.664 -26.613 1.00 0.00 O ATOM 80 CB LEU A 7 -52.918 -75.995 -28.393 1.00 0.00 C ATOM 81 CG LEU A 7 -52.433 -75.095 -29.531 1.00 0.00 C ATOM 82 CD1 LEU A 7 -50.989 -74.669 -29.265 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.503 -75.864 -30.853 1.00 0.00 C ATOM 0 H LEU A 7 -54.782 -74.403 -28.799 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.345 -77.159 -29.511 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.880 -75.455 -27.447 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.261 -76.859 -28.293 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.067 -74.210 -29.590 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.644 -74.028 -30.076 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -50.939 -74.122 -28.323 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -50.354 -75.553 -29.206 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.158 -75.224 -31.665 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.869 -76.749 -30.793 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.532 -76.168 -31.043 1.00 0.00 H new