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 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.754 -71.616 -37.703 1.00 0.00 N ATOM 35 CA THR A 4 -55.994 -71.487 -36.270 1.00 0.00 C ATOM 36 C THR A 4 -57.187 -72.345 -35.862 1.00 0.00 C ATOM 37 O THR A 4 -58.223 -72.345 -36.528 1.00 0.00 O ATOM 38 CB THR A 4 -56.271 -70.024 -35.916 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.049 -69.300 -35.914 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.917 -69.943 -34.532 1.00 0.00 C ATOM 0 HA THR A 4 -55.108 -71.825 -35.733 1.00 0.00 H new ATOM 0 HB THR A 4 -56.948 -69.594 -36.654 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.225 -68.362 -35.689 1.00 0.00 H new ATOM 0 HG21 THR A 4 -57.113 -68.900 -34.282 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.855 -70.498 -34.535 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.244 -70.373 -33.790 1.00 0.00 H new ATOM 48 N THR A 5 -57.029 -73.083 -34.769 1.00 0.00 N ATOM 49 CA THR A 5 -58.093 -73.952 -34.284 1.00 0.00 C ATOM 50 C THR A 5 -57.881 -74.266 -32.805 1.00 0.00 C ATOM 51 O THR A 5 -56.761 -74.192 -32.300 1.00 0.00 O ATOM 52 CB THR A 5 -58.116 -75.254 -35.088 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.818 -75.512 -35.606 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.111 -75.125 -36.243 1.00 0.00 C ATOM 0 H THR A 5 -56.179 -73.097 -34.205 1.00 0.00 H new ATOM 0 HA THR A 5 -59.047 -73.439 -34.407 1.00 0.00 H new ATOM 0 HB THR A 5 -58.419 -76.076 -34.440 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.831 -76.346 -36.120 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.127 -76.053 -36.815 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.106 -74.927 -35.845 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.810 -74.303 -36.893 1.00 0.00 H new ATOM 62 N PRO A 6 -58.932 -74.612 -32.111 1.00 0.00 N ATOM 63 CA PRO A 6 -58.875 -74.940 -30.660 1.00 0.00 C ATOM 64 C PRO A 6 -57.679 -75.825 -30.317 1.00 0.00 C ATOM 65 O PRO A 6 -57.120 -76.492 -31.188 1.00 0.00 O ATOM 66 CB PRO A 6 -60.192 -75.685 -30.388 1.00 0.00 C ATOM 67 CG PRO A 6 -60.930 -75.754 -31.693 1.00 0.00 C ATOM 68 CD PRO A 6 -60.294 -74.730 -32.628 1.00 0.00 C ATOM 0 HA PRO A 6 -58.756 -74.044 -30.051 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.997 -76.685 -30.001 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.784 -75.162 -29.637 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.865 -76.755 -32.119 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.988 -75.537 -31.548 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.304 -75.069 -33.664 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -60.820 -73.776 -32.599 1.00 0.00 H new ATOM 76 N LEU A 7 -57.293 -75.833 -29.045 1.00 0.00 N ATOM 77 CA LEU A 7 -56.162 -76.648 -28.613 1.00 0.00 C ATOM 78 C LEU A 7 -56.152 -76.809 -27.095 1.00 0.00 C ATOM 79 O LEU A 7 -57.206 -76.932 -26.471 1.00 0.00 O ATOM 80 CB LEU A 7 -54.852 -76.001 -29.064 1.00 0.00 C ATOM 81 CG LEU A 7 -53.766 -77.070 -29.181 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.743 -77.620 -30.609 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.405 -76.452 -28.854 1.00 0.00 C ATOM 0 H LEU A 7 -57.739 -75.292 -28.304 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.261 -77.634 -29.067 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.992 -75.504 -30.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.548 -75.236 -28.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.977 -77.879 -28.482 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.969 -78.382 -30.693 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.712 -78.060 -30.845 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.532 -76.810 -31.307 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -51.630 -77.214 -28.937 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.195 -75.643 -29.554 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -52.419 -76.058 -27.838 1.00 0.00 H new