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= -0.215 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.014 -73.252 -36.148 1.00 0.00 N ATOM 35 CA THR A 4 -55.014 -74.009 -34.901 1.00 0.00 C ATOM 36 C THR A 4 -56.438 -74.209 -34.395 1.00 0.00 C ATOM 37 O THR A 4 -57.137 -73.245 -34.082 1.00 0.00 O ATOM 38 CB THR A 4 -54.191 -73.271 -33.842 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.196 -74.020 -32.635 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.801 -71.891 -33.591 1.00 0.00 C ATOM 0 HA THR A 4 -54.569 -74.986 -35.091 1.00 0.00 H new ATOM 0 HB THR A 4 -53.166 -73.154 -34.193 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.668 -73.550 -31.956 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.215 -71.366 -32.837 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.797 -71.317 -34.518 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.826 -72.005 -33.239 1.00 0.00 H new ATOM 48 N THR A 5 -56.862 -75.466 -34.316 1.00 0.00 N ATOM 49 CA THR A 5 -58.206 -75.781 -33.846 1.00 0.00 C ATOM 50 C THR A 5 -58.266 -75.729 -32.323 1.00 0.00 C ATOM 51 O THR A 5 -57.243 -75.825 -31.645 1.00 0.00 O ATOM 52 CB THR A 5 -58.616 -77.175 -34.327 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.129 -77.920 -33.232 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.398 -77.893 -34.910 1.00 0.00 C ATOM 0 H THR A 5 -56.299 -76.278 -34.569 1.00 0.00 H new ATOM 0 HA THR A 5 -58.895 -75.040 -34.252 1.00 0.00 H new ATOM 0 HB THR A 5 -59.384 -77.084 -35.096 1.00 0.00 H new ATOM 0 HG1 THR A 5 -59.393 -78.812 -33.539 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.690 -78.886 -35.252 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.006 -77.320 -35.750 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.629 -77.986 -34.143 1.00 0.00 H new ATOM 62 N PRO A 6 -59.444 -75.578 -31.781 1.00 0.00 N ATOM 63 CA PRO A 6 -59.658 -75.506 -30.310 1.00 0.00 C ATOM 64 C PRO A 6 -58.860 -76.573 -29.564 1.00 0.00 C ATOM 65 O PRO A 6 -59.183 -77.759 -29.624 1.00 0.00 O ATOM 66 CB PRO A 6 -61.168 -75.729 -30.130 1.00 0.00 C ATOM 67 CG PRO A 6 -61.750 -75.922 -31.500 1.00 0.00 C ATOM 68 CD PRO A 6 -60.704 -75.460 -32.512 1.00 0.00 C ATOM 0 HA PRO A 6 -59.321 -74.554 -29.901 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -61.357 -76.601 -29.504 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -61.627 -74.875 -29.633 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -62.006 -76.969 -31.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -62.670 -75.348 -31.610 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.709 -76.083 -33.406 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -60.885 -74.435 -32.836 1.00 0.00 H new ATOM 76 N LEU A 7 -57.817 -76.142 -28.863 1.00 0.00 N ATOM 77 CA LEU A 7 -56.981 -77.069 -28.109 1.00 0.00 C ATOM 78 C LEU A 7 -56.123 -76.315 -27.097 1.00 0.00 C ATOM 79 O LEU A 7 -55.883 -76.798 -25.991 1.00 0.00 O ATOM 80 CB LEU A 7 -56.076 -77.851 -29.064 1.00 0.00 C ATOM 81 CG LEU A 7 -55.779 -79.229 -28.471 1.00 0.00 C ATOM 82 CD1 LEU A 7 -56.894 -80.203 -28.855 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.445 -79.741 -29.019 1.00 0.00 C ATOM 0 H LEU A 7 -57.532 -75.165 -28.801 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.631 -77.762 -27.574 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.560 -77.958 -30.035 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.146 -77.306 -29.229 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.723 -79.152 -27.385 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -56.681 -81.185 -28.432 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.845 -79.839 -28.467 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.951 -80.281 -29.941 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.231 -80.723 -28.597 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.503 -79.817 -30.105 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.649 -79.048 -28.746 1.00 0.00 H new