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= -0.411 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.355 -72.074 -36.907 1.00 0.00 N ATOM 35 CA THR A 4 -53.905 -72.689 -35.664 1.00 0.00 C ATOM 36 C THR A 4 -55.003 -73.568 -35.072 1.00 0.00 C ATOM 37 O THR A 4 -56.171 -73.180 -35.038 1.00 0.00 O ATOM 38 CB THR A 4 -53.518 -71.605 -34.654 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.069 -72.218 -33.454 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.733 -70.725 -34.357 1.00 0.00 C ATOM 0 HA THR A 4 -53.036 -73.310 -35.883 1.00 0.00 H new ATOM 0 HB THR A 4 -52.720 -70.989 -35.068 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.819 -71.526 -32.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.457 -69.954 -33.638 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.076 -70.255 -35.279 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.533 -71.338 -33.942 1.00 0.00 H new ATOM 48 N THR A 5 -54.620 -74.753 -34.609 1.00 0.00 N ATOM 49 CA THR A 5 -55.580 -75.680 -34.021 1.00 0.00 C ATOM 50 C THR A 5 -55.895 -75.284 -32.582 1.00 0.00 C ATOM 51 O THR A 5 -55.127 -74.565 -31.942 1.00 0.00 O ATOM 52 CB THR A 5 -55.020 -77.102 -34.051 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.212 -77.712 -32.781 1.00 0.00 O ATOM 54 CG2 THR A 5 -53.526 -77.058 -34.377 1.00 0.00 C ATOM 0 H THR A 5 -53.658 -75.093 -34.629 1.00 0.00 H new ATOM 0 HA THR A 5 -56.499 -75.641 -34.606 1.00 0.00 H new ATOM 0 HB THR A 5 -55.539 -77.681 -34.815 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.855 -78.624 -32.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 -53.128 -78.073 -34.398 1.00 0.00 H new ATOM 0 HG22 THR A 5 -53.380 -76.591 -35.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -53.004 -76.479 -33.615 1.00 0.00 H new ATOM 62 N PRO A 6 -57.005 -75.742 -32.070 1.00 0.00 N ATOM 63 CA PRO A 6 -57.444 -75.437 -30.682 1.00 0.00 C ATOM 64 C PRO A 6 -56.301 -75.569 -29.678 1.00 0.00 C ATOM 65 O PRO A 6 -55.297 -76.230 -29.949 1.00 0.00 O ATOM 66 CB PRO A 6 -58.545 -76.470 -30.392 1.00 0.00 C ATOM 67 CG PRO A 6 -58.685 -77.319 -31.621 1.00 0.00 C ATOM 68 CD PRO A 6 -57.964 -76.601 -32.760 1.00 0.00 C ATOM 0 HA PRO A 6 -57.794 -74.409 -30.589 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.282 -77.082 -29.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.487 -75.974 -30.157 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.253 -78.306 -31.456 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.737 -77.468 -31.866 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.465 -77.305 -33.426 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.656 -76.021 -33.370 1.00 0.00 H new ATOM 76 N LEU A 7 -56.459 -74.935 -28.522 1.00 0.00 N ATOM 77 CA LEU A 7 -55.434 -74.988 -27.486 1.00 0.00 C ATOM 78 C LEU A 7 -55.464 -76.335 -26.771 1.00 0.00 C ATOM 79 O LEU A 7 -54.420 -76.911 -26.467 1.00 0.00 O ATOM 80 CB LEU A 7 -55.658 -73.865 -26.472 1.00 0.00 C ATOM 81 CG LEU A 7 -54.468 -73.799 -25.512 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.213 -73.384 -26.283 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.756 -72.771 -24.416 1.00 0.00 C ATOM 0 H LEU A 7 -57.281 -74.382 -28.279 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.460 -74.862 -27.958 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.775 -72.912 -26.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.578 -74.041 -25.915 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.309 -74.778 -25.061 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.365 -73.337 -25.600 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.008 -74.115 -27.065 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.370 -72.404 -26.734 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.909 -72.723 -23.731 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.914 -71.792 -24.868 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.650 -73.065 -23.867 1.00 0.00 H new