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 34:sc= 0.264 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0432 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.990 -70.934 -37.466 1.00 0.00 N ATOM 35 CA THR A 4 -56.248 -70.198 -36.233 1.00 0.00 C ATOM 36 C THR A 4 -57.322 -70.897 -35.405 1.00 0.00 C ATOM 37 O THR A 4 -58.404 -70.352 -35.188 1.00 0.00 O ATOM 38 CB THR A 4 -56.700 -68.773 -36.560 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.793 -68.191 -37.486 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.732 -67.938 -35.280 1.00 0.00 C ATOM 0 HA THR A 4 -55.325 -70.163 -35.654 1.00 0.00 H new ATOM 0 HB THR A 4 -57.698 -68.800 -36.997 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.461 -68.882 -38.097 1.00 0.00 H new ATOM 0 HG21 THR A 4 -57.054 -66.924 -35.515 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.429 -68.385 -34.571 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.735 -67.909 -34.839 1.00 0.00 H new ATOM 48 N THR A 5 -57.014 -72.106 -34.946 1.00 0.00 N ATOM 49 CA THR A 5 -57.961 -72.870 -34.142 1.00 0.00 C ATOM 50 C THR A 5 -57.237 -73.953 -33.349 1.00 0.00 C ATOM 51 O THR A 5 -57.380 -75.144 -33.630 1.00 0.00 O ATOM 52 CB THR A 5 -59.013 -73.514 -35.047 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.608 -73.391 -36.404 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.358 -72.813 -34.848 1.00 0.00 C ATOM 0 H THR A 5 -56.124 -72.574 -35.115 1.00 0.00 H new ATOM 0 HA THR A 5 -58.450 -72.190 -33.444 1.00 0.00 H new ATOM 0 HB THR A 5 -59.115 -74.569 -34.792 1.00 0.00 H new ATOM 0 HG1 THR A 5 -59.280 -73.805 -36.985 1.00 0.00 H new ATOM 0 HG21 THR A 5 -61.107 -73.273 -35.493 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.668 -72.909 -33.807 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.259 -71.758 -35.101 1.00 0.00 H new ATOM 62 N PRO A 6 -56.470 -73.559 -32.370 1.00 0.00 N ATOM 63 CA PRO A 6 -55.698 -74.500 -31.516 1.00 0.00 C ATOM 64 C PRO A 6 -56.535 -75.701 -31.085 1.00 0.00 C ATOM 65 O PRO A 6 -57.751 -75.724 -31.278 1.00 0.00 O ATOM 66 CB PRO A 6 -55.283 -73.660 -30.296 1.00 0.00 C ATOM 67 CG PRO A 6 -55.840 -72.281 -30.504 1.00 0.00 C ATOM 68 CD PRO A 6 -56.256 -72.169 -31.970 1.00 0.00 C ATOM 0 HA PRO A 6 -54.846 -74.919 -32.051 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.670 -74.098 -29.376 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.198 -73.627 -30.201 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -56.694 -72.110 -29.849 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -55.094 -71.525 -30.259 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.162 -71.574 -32.086 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.482 -71.693 -32.572 1.00 0.00 H new ATOM 76 N LEU A 7 -55.876 -76.697 -30.502 1.00 0.00 N ATOM 77 CA LEU A 7 -56.570 -77.898 -30.049 1.00 0.00 C ATOM 78 C LEU A 7 -55.695 -78.689 -29.083 1.00 0.00 C ATOM 79 O LEU A 7 -55.067 -79.676 -29.465 1.00 0.00 O ATOM 80 CB LEU A 7 -56.934 -78.774 -31.248 1.00 0.00 C ATOM 81 CG LEU A 7 -55.706 -78.949 -32.144 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.500 -80.436 -32.444 1.00 0.00 C ATOM 83 CD2 LEU A 7 -55.920 -78.190 -33.454 1.00 0.00 C ATOM 0 H LEU A 7 -54.870 -76.698 -30.333 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.481 -77.596 -29.532 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.290 -79.746 -30.907 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -57.747 -78.317 -31.812 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.826 -78.556 -31.635 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -54.625 -80.561 -33.082 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -55.348 -80.978 -31.510 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.380 -80.830 -32.953 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -55.046 -78.314 -34.093 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -56.800 -78.583 -33.963 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.067 -77.131 -33.241 1.00 0.00 H new