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= 0.272 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0337 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.026 -72.460 -36.306 1.00 0.00 N ATOM 35 CA THR A 4 -53.144 -72.601 -35.154 1.00 0.00 C ATOM 36 C THR A 4 -53.937 -72.494 -33.855 1.00 0.00 C ATOM 37 O THR A 4 -53.720 -71.580 -33.058 1.00 0.00 O ATOM 38 CB THR A 4 -52.065 -71.516 -35.186 1.00 0.00 C ATOM 39 OG1 THR A 4 -51.477 -71.474 -36.480 1.00 0.00 O ATOM 40 CG2 THR A 4 -50.991 -71.830 -34.145 1.00 0.00 C ATOM 0 HA THR A 4 -52.673 -73.583 -35.199 1.00 0.00 H new ATOM 0 HB THR A 4 -52.514 -70.549 -34.959 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.093 -71.869 -37.132 1.00 0.00 H new ATOM 0 HG21 THR A 4 -50.224 -71.056 -34.169 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.443 -71.862 -33.154 1.00 0.00 H new ATOM 0 HG23 THR A 4 -50.539 -72.796 -34.369 1.00 0.00 H new ATOM 48 N THR A 5 -54.855 -73.432 -33.649 1.00 0.00 N ATOM 49 CA THR A 5 -55.675 -73.432 -32.443 1.00 0.00 C ATOM 50 C THR A 5 -56.269 -74.815 -32.200 1.00 0.00 C ATOM 51 O THR A 5 -57.452 -75.049 -32.449 1.00 0.00 O ATOM 52 CB THR A 5 -56.804 -72.407 -32.579 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.882 -71.967 -33.927 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.522 -71.212 -31.666 1.00 0.00 C ATOM 0 H THR A 5 -55.049 -74.196 -34.296 1.00 0.00 H new ATOM 0 HA THR A 5 -55.043 -73.166 -31.596 1.00 0.00 H new ATOM 0 HB THR A 5 -57.750 -72.867 -32.291 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.605 -71.312 -34.016 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.326 -70.482 -31.763 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.462 -71.551 -30.632 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.577 -70.751 -31.952 1.00 0.00 H new ATOM 62 N PRO A 6 -55.469 -75.728 -31.720 1.00 0.00 N ATOM 63 CA PRO A 6 -55.907 -77.119 -31.428 1.00 0.00 C ATOM 64 C PRO A 6 -56.740 -77.200 -30.152 1.00 0.00 C ATOM 65 O PRO A 6 -57.150 -76.178 -29.601 1.00 0.00 O ATOM 66 CB PRO A 6 -54.598 -77.910 -31.275 1.00 0.00 C ATOM 67 CG PRO A 6 -53.472 -76.941 -31.488 1.00 0.00 C ATOM 68 CD PRO A 6 -54.056 -75.533 -31.402 1.00 0.00 C ATOM 0 HA PRO A 6 -56.548 -77.511 -32.217 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.535 -78.363 -30.286 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.551 -78.722 -32.001 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -52.697 -77.082 -30.734 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.005 -77.104 -32.459 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -53.924 -75.104 -30.409 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.576 -74.856 -32.108 1.00 0.00 H new ATOM 76 N LEU A 7 -56.988 -78.421 -29.688 1.00 0.00 N ATOM 77 CA LEU A 7 -57.774 -78.624 -28.477 1.00 0.00 C ATOM 78 C LEU A 7 -56.942 -78.304 -27.240 1.00 0.00 C ATOM 79 O LEU A 7 -56.116 -79.109 -26.811 1.00 0.00 O ATOM 80 CB LEU A 7 -58.262 -80.071 -28.406 1.00 0.00 C ATOM 81 CG LEU A 7 -59.737 -80.133 -28.807 1.00 0.00 C ATOM 82 CD1 LEU A 7 -60.582 -79.413 -27.755 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.925 -79.451 -30.164 1.00 0.00 C ATOM 0 H LEU A 7 -56.658 -79.279 -30.129 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.633 -77.954 -28.507 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.667 -80.699 -29.069 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.132 -80.461 -27.396 1.00 0.00 H new ATOM 0 HG LEU A 7 -60.051 -81.174 -28.876 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.633 -79.457 -28.040 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.448 -79.897 -26.787 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.268 -78.372 -27.687 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.976 -79.495 -30.451 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -59.611 -78.410 -30.094 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.323 -79.962 -30.915 1.00 0.00 H new