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 -22:sc= 0.789 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0106 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -56.743 -72.722 -37.399 1.00 0.00 N ATOM 35 CA THR A 4 -57.261 -72.351 -36.087 1.00 0.00 C ATOM 36 C THR A 4 -56.136 -72.316 -35.057 1.00 0.00 C ATOM 37 O THR A 4 -54.966 -72.500 -35.395 1.00 0.00 O ATOM 38 CB THR A 4 -58.329 -73.353 -35.645 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.295 -74.488 -36.500 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.708 -72.697 -35.719 1.00 0.00 C ATOM 0 HA THR A 4 -57.703 -71.357 -36.159 1.00 0.00 H new ATOM 0 HB THR A 4 -58.132 -73.665 -34.619 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.877 -74.243 -37.352 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.468 -73.412 -35.404 1.00 0.00 H new ATOM 0 HG22 THR A 4 -59.733 -71.827 -35.062 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.907 -72.383 -36.744 1.00 0.00 H new ATOM 48 N THR A 5 -56.499 -72.079 -33.801 1.00 0.00 N ATOM 49 CA THR A 5 -55.510 -72.021 -32.729 1.00 0.00 C ATOM 50 C THR A 5 -55.117 -73.428 -32.287 1.00 0.00 C ATOM 51 O THR A 5 -55.716 -74.415 -32.713 1.00 0.00 O ATOM 52 CB THR A 5 -56.078 -71.249 -31.536 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.454 -72.165 -30.518 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.301 -70.446 -31.981 1.00 0.00 C ATOM 0 H THR A 5 -57.462 -71.925 -33.501 1.00 0.00 H new ATOM 0 HA THR A 5 -54.624 -71.509 -33.104 1.00 0.00 H new ATOM 0 HB THR A 5 -55.321 -70.567 -31.150 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.817 -71.672 -29.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.705 -69.897 -31.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.010 -69.743 -32.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.061 -71.125 -32.368 1.00 0.00 H new ATOM 62 N PRO A 6 -54.125 -73.528 -31.445 1.00 0.00 N ATOM 63 CA PRO A 6 -53.639 -74.830 -30.918 1.00 0.00 C ATOM 64 C PRO A 6 -54.577 -75.406 -29.860 1.00 0.00 C ATOM 65 O PRO A 6 -54.822 -74.781 -28.828 1.00 0.00 O ATOM 66 CB PRO A 6 -52.263 -74.510 -30.310 1.00 0.00 C ATOM 67 CG PRO A 6 -52.023 -73.044 -30.519 1.00 0.00 C ATOM 68 CD PRO A 6 -53.358 -72.408 -30.902 1.00 0.00 C ATOM 0 HA PRO A 6 -53.589 -75.585 -31.702 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -52.243 -74.757 -29.248 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -51.482 -75.101 -30.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -51.628 -72.587 -29.612 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -51.284 -72.885 -31.304 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -53.853 -71.963 -30.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.228 -71.615 -31.639 1.00 0.00 H new ATOM 76 N LEU A 7 -55.097 -76.600 -30.123 1.00 0.00 N ATOM 77 CA LEU A 7 -56.007 -77.250 -29.188 1.00 0.00 C ATOM 78 C LEU A 7 -55.236 -77.829 -28.005 1.00 0.00 C ATOM 79 O LEU A 7 -54.012 -77.950 -28.050 1.00 0.00 O ATOM 80 CB LEU A 7 -56.775 -78.368 -29.895 1.00 0.00 C ATOM 81 CG LEU A 7 -57.698 -77.762 -30.953 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.743 -78.678 -32.177 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.108 -77.617 -30.376 1.00 0.00 C ATOM 0 H LEU A 7 -54.905 -77.134 -30.970 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.711 -76.504 -28.819 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.078 -79.064 -30.361 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -57.358 -78.937 -29.171 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.320 -76.782 -31.245 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.401 -78.246 -32.931 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -56.739 -78.784 -32.589 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -58.121 -79.658 -31.885 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.767 -77.185 -31.129 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -59.484 -78.597 -30.084 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.079 -76.965 -29.503 1.00 0.00 H new