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= 0.111 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -53.871 -73.214 -36.642 1.00 0.00 N ATOM 35 CA THR A 4 -53.667 -74.064 -35.474 1.00 0.00 C ATOM 36 C THR A 4 -54.964 -74.210 -34.686 1.00 0.00 C ATOM 37 O THR A 4 -55.616 -73.221 -34.355 1.00 0.00 O ATOM 38 CB THR A 4 -52.585 -73.465 -34.574 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.692 -74.021 -33.271 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.763 -71.947 -34.498 1.00 0.00 C ATOM 0 HA THR A 4 -53.349 -75.049 -35.816 1.00 0.00 H new ATOM 0 HB THR A 4 -51.603 -73.693 -34.987 1.00 0.00 H new ATOM 0 HG1 THR A 4 -51.998 -73.639 -32.694 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.991 -71.522 -33.856 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.679 -71.520 -35.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.745 -71.716 -34.086 1.00 0.00 H new ATOM 48 N THR A 5 -55.333 -75.452 -34.386 1.00 0.00 N ATOM 49 CA THR A 5 -56.554 -75.716 -33.634 1.00 0.00 C ATOM 50 C THR A 5 -56.326 -75.488 -32.143 1.00 0.00 C ATOM 51 O THR A 5 -55.199 -75.578 -31.655 1.00 0.00 O ATOM 52 CB THR A 5 -57.009 -77.158 -33.868 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.879 -77.968 -34.160 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.989 -77.202 -35.042 1.00 0.00 C ATOM 0 H THR A 5 -54.808 -76.286 -34.650 1.00 0.00 H new ATOM 0 HA THR A 5 -57.327 -75.030 -33.980 1.00 0.00 H new ATOM 0 HB THR A 5 -57.503 -77.533 -32.972 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.169 -78.892 -34.308 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.312 -78.230 -35.208 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.856 -76.581 -34.816 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.498 -76.827 -35.940 1.00 0.00 H new ATOM 62 N PRO A 6 -57.373 -75.195 -31.422 1.00 0.00 N ATOM 63 CA PRO A 6 -57.304 -74.941 -29.958 1.00 0.00 C ATOM 64 C PRO A 6 -56.433 -75.969 -29.240 1.00 0.00 C ATOM 65 O PRO A 6 -56.750 -77.158 -29.217 1.00 0.00 O ATOM 66 CB PRO A 6 -58.762 -75.036 -29.482 1.00 0.00 C ATOM 67 CG PRO A 6 -59.599 -75.342 -30.690 1.00 0.00 C ATOM 68 CD PRO A 6 -58.741 -75.073 -31.924 1.00 0.00 C ATOM 0 HA PRO A 6 -56.851 -73.974 -29.740 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.872 -75.816 -28.729 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.079 -74.101 -29.020 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.931 -76.380 -30.673 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.495 -74.721 -30.703 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.943 -75.792 -32.718 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.930 -74.082 -32.336 1.00 0.00 H new ATOM 76 N LEU A 7 -55.333 -75.502 -28.657 1.00 0.00 N ATOM 77 CA LEU A 7 -54.424 -76.390 -27.942 1.00 0.00 C ATOM 78 C LEU A 7 -55.004 -76.769 -26.583 1.00 0.00 C ATOM 79 O LEU A 7 -54.352 -76.602 -25.551 1.00 0.00 O ATOM 80 CB LEU A 7 -53.069 -75.705 -27.749 1.00 0.00 C ATOM 81 CG LEU A 7 -52.406 -75.491 -29.110 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.884 -74.056 -29.204 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.239 -76.468 -29.267 1.00 0.00 C ATOM 0 H LEU A 7 -55.051 -74.522 -28.665 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.291 -77.296 -28.533 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.202 -74.749 -27.243 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.428 -76.316 -27.113 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.136 -75.665 -29.901 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.411 -73.904 -30.174 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.714 -73.359 -29.091 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.154 -73.882 -28.414 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.766 -76.316 -30.237 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -50.510 -76.294 -28.476 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.609 -77.491 -29.200 1.00 0.00 H new