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= -0.381 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -55.382 -74.585 -36.499 1.00 0.00 N ATOM 35 CA THR A 4 -55.811 -75.552 -35.495 1.00 0.00 C ATOM 36 C THR A 4 -56.804 -74.915 -34.528 1.00 0.00 C ATOM 37 O THR A 4 -56.688 -73.737 -34.190 1.00 0.00 O ATOM 38 CB THR A 4 -54.601 -76.072 -34.717 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.302 -75.176 -33.656 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.396 -76.176 -35.654 1.00 0.00 C ATOM 0 HA THR A 4 -56.298 -76.383 -36.005 1.00 0.00 H new ATOM 0 HB THR A 4 -54.827 -77.057 -34.309 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.528 -75.508 -33.156 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.534 -76.547 -35.099 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.626 -76.863 -36.468 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.168 -75.192 -36.064 1.00 0.00 H new ATOM 48 N THR A 5 -57.780 -75.701 -34.086 1.00 0.00 N ATOM 49 CA THR A 5 -58.788 -75.203 -33.158 1.00 0.00 C ATOM 50 C THR A 5 -58.242 -75.183 -31.734 1.00 0.00 C ATOM 51 O THR A 5 -57.274 -75.874 -31.418 1.00 0.00 O ATOM 52 CB THR A 5 -60.035 -76.088 -33.215 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.454 -76.399 -31.894 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.712 -77.379 -33.968 1.00 0.00 C ATOM 0 H THR A 5 -57.894 -76.679 -34.353 1.00 0.00 H new ATOM 0 HA THR A 5 -59.051 -74.186 -33.449 1.00 0.00 H new ATOM 0 HB THR A 5 -60.834 -75.558 -33.734 1.00 0.00 H new ATOM 0 HG1 THR A 5 -61.254 -76.965 -31.929 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.601 -78.009 -34.008 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.392 -77.139 -34.982 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.913 -77.911 -33.452 1.00 0.00 H new ATOM 62 N PRO A 6 -58.846 -74.403 -30.878 1.00 0.00 N ATOM 63 CA PRO A 6 -58.423 -74.276 -29.458 1.00 0.00 C ATOM 64 C PRO A 6 -58.127 -75.635 -28.827 1.00 0.00 C ATOM 65 O PRO A 6 -58.942 -76.555 -28.901 1.00 0.00 O ATOM 66 CB PRO A 6 -59.614 -73.599 -28.761 1.00 0.00 C ATOM 67 CG PRO A 6 -60.663 -73.372 -29.810 1.00 0.00 C ATOM 68 CD PRO A 6 -59.999 -73.556 -31.173 1.00 0.00 C ATOM 0 HA PRO A 6 -57.499 -73.705 -29.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -60.000 -74.228 -27.959 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.311 -72.655 -28.308 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -61.486 -74.076 -29.687 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.084 -72.370 -29.721 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.673 -74.029 -31.887 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.696 -72.602 -31.604 1.00 0.00 H new ATOM 76 N LEU A 7 -56.958 -75.753 -28.206 1.00 0.00 N ATOM 77 CA LEU A 7 -56.565 -77.002 -27.566 1.00 0.00 C ATOM 78 C LEU A 7 -55.401 -76.771 -26.608 1.00 0.00 C ATOM 79 O LEU A 7 -54.268 -77.167 -26.886 1.00 0.00 O ATOM 80 CB LEU A 7 -56.161 -78.028 -28.626 1.00 0.00 C ATOM 81 CG LEU A 7 -56.074 -79.415 -27.987 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.306 -80.235 -28.374 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.813 -80.126 -28.485 1.00 0.00 C ATOM 0 H LEU A 7 -56.270 -75.003 -28.133 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.416 -77.381 -27.000 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.889 -78.035 -29.437 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.200 -77.756 -29.063 1.00 0.00 H new ATOM 0 HG LEU A 7 -56.032 -79.313 -26.903 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -57.243 -81.223 -27.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.205 -79.729 -28.022 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.349 -80.338 -29.458 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.749 -81.115 -28.031 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.857 -80.227 -29.569 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.934 -79.543 -28.210 1.00 0.00 H new