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 -66:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.776 -72.448 -37.258 1.00 0.00 N ATOM 35 CA THR A 4 -55.535 -72.326 -35.825 1.00 0.00 C ATOM 36 C THR A 4 -56.632 -73.032 -35.035 1.00 0.00 C ATOM 37 O THR A 4 -57.820 -72.772 -35.234 1.00 0.00 O ATOM 38 CB THR A 4 -55.487 -70.849 -35.427 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.654 -70.734 -34.021 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.607 -70.090 -36.140 1.00 0.00 C ATOM 0 HA THR A 4 -54.578 -72.795 -35.596 1.00 0.00 H new ATOM 0 HB THR A 4 -54.525 -70.426 -35.715 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.622 -69.789 -33.764 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.572 -69.038 -35.856 1.00 0.00 H new ATOM 0 HG22 THR A 4 -56.477 -70.179 -37.219 1.00 0.00 H new ATOM 0 HG23 THR A 4 -57.571 -70.511 -35.854 1.00 0.00 H new ATOM 48 N THR A 5 -56.228 -73.927 -34.140 1.00 0.00 N ATOM 49 CA THR A 5 -57.186 -74.665 -33.325 1.00 0.00 C ATOM 50 C THR A 5 -56.507 -75.236 -32.085 1.00 0.00 C ATOM 51 O THR A 5 -56.258 -76.438 -31.998 1.00 0.00 O ATOM 52 CB THR A 5 -57.801 -75.803 -34.142 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.403 -76.743 -33.264 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.708 -76.493 -34.961 1.00 0.00 C ATOM 0 H THR A 5 -55.251 -74.158 -33.961 1.00 0.00 H new ATOM 0 HA THR A 5 -57.972 -73.978 -33.011 1.00 0.00 H new ATOM 0 HB THR A 5 -58.557 -75.400 -34.816 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.710 -77.178 -32.725 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.146 -77.304 -35.543 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.247 -75.771 -35.635 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.950 -76.897 -34.289 1.00 0.00 H new ATOM 62 N PRO A 6 -56.208 -74.395 -31.132 1.00 0.00 N ATOM 63 CA PRO A 6 -55.545 -74.808 -29.866 1.00 0.00 C ATOM 64 C PRO A 6 -56.512 -75.513 -28.918 1.00 0.00 C ATOM 65 O PRO A 6 -57.559 -74.970 -28.567 1.00 0.00 O ATOM 66 CB PRO A 6 -55.042 -73.492 -29.249 1.00 0.00 C ATOM 67 CG PRO A 6 -55.434 -72.389 -30.190 1.00 0.00 C ATOM 68 CD PRO A 6 -56.469 -72.958 -31.159 1.00 0.00 C ATOM 0 HA PRO A 6 -54.743 -75.524 -30.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.483 -73.334 -28.265 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.961 -73.518 -29.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.848 -71.544 -29.639 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.563 -72.020 -30.732 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.486 -72.729 -30.840 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.349 -72.547 -32.161 1.00 0.00 H new ATOM 76 N LEU A 7 -56.152 -76.725 -28.509 1.00 0.00 N ATOM 77 CA LEU A 7 -56.996 -77.496 -27.603 1.00 0.00 C ATOM 78 C LEU A 7 -56.879 -76.963 -26.178 1.00 0.00 C ATOM 79 O LEU A 7 -57.884 -76.751 -25.500 1.00 0.00 O ATOM 80 CB LEU A 7 -56.585 -78.969 -27.634 1.00 0.00 C ATOM 81 CG LEU A 7 -57.585 -79.761 -28.478 1.00 0.00 C ATOM 82 CD1 LEU A 7 -58.944 -79.778 -27.778 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.727 -79.099 -29.851 1.00 0.00 C ATOM 0 H LEU A 7 -55.289 -77.192 -28.788 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.031 -77.401 -27.931 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.583 -79.069 -28.050 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.551 -79.369 -26.621 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.228 -80.784 -28.601 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.656 -80.342 -28.380 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.843 -80.248 -26.799 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.303 -78.756 -27.655 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -58.439 -79.662 -30.454 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.085 -78.077 -29.727 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.758 -79.086 -30.351 1.00 0.00 H new