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 33:sc= 0.0862 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0146 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.074 -71.954 -37.444 1.00 0.00 N ATOM 35 CA THR A 4 -54.648 -71.891 -36.050 1.00 0.00 C ATOM 36 C THR A 4 -55.789 -72.298 -35.124 1.00 0.00 C ATOM 37 O THR A 4 -56.794 -71.596 -35.015 1.00 0.00 O ATOM 38 CB THR A 4 -54.189 -70.472 -35.707 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.078 -70.126 -36.522 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.784 -70.407 -34.234 1.00 0.00 C ATOM 0 HA THR A 4 -53.818 -72.583 -35.911 1.00 0.00 H new ATOM 0 HB THR A 4 -55.005 -69.772 -35.888 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.171 -70.551 -37.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.457 -69.396 -33.991 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.637 -70.673 -33.610 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.968 -71.106 -34.050 1.00 0.00 H new ATOM 48 N THR A 5 -55.625 -73.435 -34.456 1.00 0.00 N ATOM 49 CA THR A 5 -56.649 -73.927 -33.541 1.00 0.00 C ATOM 50 C THR A 5 -56.052 -74.930 -32.558 1.00 0.00 C ATOM 51 O THR A 5 -56.248 -76.137 -32.692 1.00 0.00 O ATOM 52 CB THR A 5 -57.780 -74.591 -34.329 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.370 -74.777 -35.676 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.023 -73.701 -34.290 1.00 0.00 C ATOM 0 H THR A 5 -54.799 -74.029 -34.530 1.00 0.00 H new ATOM 0 HA THR A 5 -57.047 -73.080 -32.982 1.00 0.00 H new ATOM 0 HB THR A 5 -58.015 -75.558 -33.883 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.093 -75.204 -36.182 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.828 -74.175 -34.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.337 -73.559 -33.256 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.792 -72.733 -34.735 1.00 0.00 H new ATOM 62 N PRO A 6 -55.334 -74.448 -31.581 1.00 0.00 N ATOM 63 CA PRO A 6 -54.693 -75.303 -30.547 1.00 0.00 C ATOM 64 C PRO A 6 -55.705 -75.822 -29.528 1.00 0.00 C ATOM 65 O PRO A 6 -56.280 -75.048 -28.762 1.00 0.00 O ATOM 66 CB PRO A 6 -53.662 -74.384 -29.873 1.00 0.00 C ATOM 67 CG PRO A 6 -53.755 -73.049 -30.551 1.00 0.00 C ATOM 68 CD PRO A 6 -55.053 -73.031 -31.356 1.00 0.00 C ATOM 0 HA PRO A 6 -54.241 -76.193 -30.985 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -53.868 -74.290 -28.807 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.657 -74.796 -29.969 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.749 -72.245 -29.816 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -52.897 -72.890 -31.204 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.859 -72.544 -30.807 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.935 -72.491 -32.295 1.00 0.00 H new ATOM 76 N LEU A 7 -55.915 -77.134 -29.526 1.00 0.00 N ATOM 77 CA LEU A 7 -56.859 -77.744 -28.597 1.00 0.00 C ATOM 78 C LEU A 7 -56.260 -77.820 -27.196 1.00 0.00 C ATOM 79 O LEU A 7 -55.049 -77.679 -27.020 1.00 0.00 O ATOM 80 CB LEU A 7 -57.225 -79.152 -29.073 1.00 0.00 C ATOM 81 CG LEU A 7 -57.049 -79.240 -30.590 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.604 -79.625 -30.914 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.998 -80.300 -31.152 1.00 0.00 C ATOM 0 H LEU A 7 -55.449 -77.791 -30.152 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.756 -77.126 -28.564 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.593 -79.890 -28.580 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.255 -79.383 -28.802 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.277 -78.273 -31.040 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -55.478 -79.688 -31.995 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.928 -78.870 -30.513 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -55.376 -80.592 -30.465 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -57.873 -80.363 -32.233 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.770 -81.267 -30.703 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.027 -80.026 -30.921 1.00 0.00 H new