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 -17:sc= 0.472 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0909 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.891 -72.503 -37.139 1.00 0.00 N ATOM 35 CA THR A 4 -54.510 -72.911 -35.792 1.00 0.00 C ATOM 36 C THR A 4 -55.636 -73.701 -35.132 1.00 0.00 C ATOM 37 O THR A 4 -56.771 -73.231 -35.050 1.00 0.00 O ATOM 38 CB THR A 4 -54.185 -71.678 -34.946 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.100 -70.637 -35.258 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.759 -71.214 -35.244 1.00 0.00 C ATOM 0 HA THR A 4 -53.628 -73.547 -35.861 1.00 0.00 H new ATOM 0 HB THR A 4 -54.268 -71.930 -33.889 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.544 -70.836 -36.108 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.529 -70.336 -34.641 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.058 -72.014 -35.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.672 -70.961 -36.301 1.00 0.00 H new ATOM 48 N THR A 5 -55.315 -74.902 -34.664 1.00 0.00 N ATOM 49 CA THR A 5 -56.307 -75.749 -34.013 1.00 0.00 C ATOM 50 C THR A 5 -56.522 -75.309 -32.568 1.00 0.00 C ATOM 51 O THR A 5 -55.640 -74.710 -31.953 1.00 0.00 O ATOM 52 CB THR A 5 -55.850 -77.208 -34.042 1.00 0.00 C ATOM 53 OG1 THR A 5 -54.430 -77.257 -34.037 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.380 -77.887 -35.307 1.00 0.00 C ATOM 0 H THR A 5 -54.382 -75.309 -34.723 1.00 0.00 H new ATOM 0 HA THR A 5 -57.249 -75.654 -34.554 1.00 0.00 H new ATOM 0 HB THR A 5 -56.236 -77.727 -33.165 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.135 -78.191 -34.054 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.053 -78.927 -35.326 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.469 -77.849 -35.311 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.995 -77.370 -36.186 1.00 0.00 H new ATOM 62 N PRO A 6 -57.673 -75.598 -32.027 1.00 0.00 N ATOM 63 CA PRO A 6 -58.027 -75.229 -30.629 1.00 0.00 C ATOM 64 C PRO A 6 -56.889 -75.524 -29.655 1.00 0.00 C ATOM 65 O PRO A 6 -56.377 -76.642 -29.603 1.00 0.00 O ATOM 66 CB PRO A 6 -59.259 -76.090 -30.305 1.00 0.00 C ATOM 67 CG PRO A 6 -59.553 -76.912 -31.525 1.00 0.00 C ATOM 68 CD PRO A 6 -58.767 -76.308 -32.687 1.00 0.00 C ATOM 0 HA PRO A 6 -58.221 -74.161 -30.532 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.066 -76.731 -29.445 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.112 -75.462 -30.049 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.264 -77.951 -31.366 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.621 -76.908 -31.742 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.396 -77.078 -33.363 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.383 -75.633 -33.280 1.00 0.00 H new ATOM 76 N LEU A 7 -56.499 -74.513 -28.885 1.00 0.00 N ATOM 77 CA LEU A 7 -55.421 -74.676 -27.917 1.00 0.00 C ATOM 78 C LEU A 7 -55.912 -75.441 -26.692 1.00 0.00 C ATOM 79 O LEU A 7 -57.053 -75.275 -26.261 1.00 0.00 O ATOM 80 CB LEU A 7 -54.895 -73.305 -27.487 1.00 0.00 C ATOM 81 CG LEU A 7 -54.634 -72.447 -28.726 1.00 0.00 C ATOM 82 CD1 LEU A 7 -54.057 -71.096 -28.300 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.636 -73.162 -29.639 1.00 0.00 C ATOM 0 H LEU A 7 -56.910 -73.580 -28.912 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.618 -75.243 -28.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.619 -72.813 -26.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.977 -73.420 -26.911 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.570 -72.289 -29.262 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.871 -70.485 -29.183 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.767 -70.586 -27.649 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.121 -71.253 -27.764 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.449 -72.552 -30.522 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.700 -73.320 -29.102 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.046 -74.125 -29.943 1.00 0.00 H new