USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0619 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.970 -70.146 -33.937 1.00 0.00 N ATOM 8 CA PRO A 2 -66.955 -70.869 -35.237 1.00 0.00 C ATOM 9 C PRO A 2 -67.187 -72.368 -35.061 1.00 0.00 C ATOM 10 O PRO A 2 -67.280 -72.865 -33.939 1.00 0.00 O ATOM 11 CB PRO A 2 -65.555 -70.600 -35.811 1.00 0.00 C ATOM 12 CG PRO A 2 -64.831 -69.741 -34.816 1.00 0.00 C ATOM 13 CD PRO A 2 -65.869 -69.190 -33.841 1.00 0.00 C ATOM 0 HA PRO A 2 -67.754 -70.527 -35.894 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.019 -71.535 -35.975 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.624 -70.098 -36.776 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.077 -70.322 -34.285 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.309 -68.928 -35.320 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.475 -69.132 -32.826 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.186 -68.184 -34.118 1.00 0.00 H new ATOM 21 N THR A 3 -67.281 -73.081 -36.179 1.00 0.00 N ATOM 22 CA THR A 3 -67.504 -74.522 -36.140 1.00 0.00 C ATOM 23 C THR A 3 -66.788 -75.209 -37.298 1.00 0.00 C ATOM 24 O THR A 3 -66.096 -74.562 -38.086 1.00 0.00 O ATOM 25 CB THR A 3 -69.004 -74.823 -36.212 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.533 -74.210 -37.368 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.707 -74.247 -34.982 1.00 0.00 C ATOM 0 H THR A 3 -67.207 -72.688 -37.117 1.00 0.00 H new ATOM 0 HA THR A 3 -67.102 -74.906 -35.202 1.00 0.00 H new ATOM 0 HB THR A 3 -69.159 -75.901 -36.246 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.493 -74.397 -37.427 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.774 -74.464 -35.038 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.292 -74.698 -34.081 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.557 -73.168 -34.949 1.00 0.00 H new ATOM 34 N THR A 4 -66.961 -76.523 -37.397 1.00 0.00 N ATOM 35 CA THR A 4 -66.328 -77.293 -38.462 1.00 0.00 C ATOM 36 C THR A 4 -67.295 -78.333 -39.016 1.00 0.00 C ATOM 37 O THR A 4 -68.224 -78.760 -38.331 1.00 0.00 O ATOM 38 CB THR A 4 -65.072 -77.991 -37.934 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.430 -78.794 -36.831 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.054 -76.947 -37.475 1.00 0.00 C ATOM 0 H THR A 4 -67.531 -77.075 -36.756 1.00 0.00 H new ATOM 0 HA THR A 4 -66.049 -76.607 -39.262 1.00 0.00 H new ATOM 0 HB THR A 4 -64.634 -78.601 -38.724 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.634 -79.248 -36.485 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.162 -77.449 -37.100 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.784 -76.308 -38.316 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.489 -76.339 -36.682 1.00 0.00 H new ATOM 47 N THR A 5 -67.071 -78.737 -40.263 1.00 0.00 N ATOM 48 CA THR A 5 -67.929 -79.730 -40.900 1.00 0.00 C ATOM 49 C THR A 5 -67.356 -81.131 -40.716 1.00 0.00 C ATOM 50 O THR A 5 -66.171 -81.296 -40.426 1.00 0.00 O ATOM 51 CB THR A 5 -68.064 -79.423 -42.393 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.824 -78.947 -42.869 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.123 -78.341 -42.607 1.00 0.00 C ATOM 0 H THR A 5 -66.309 -78.395 -40.848 1.00 0.00 H new ATOM 0 HA THR A 5 -68.912 -79.688 -40.431 1.00 0.00 H new ATOM 0 HB THR A 5 -68.358 -80.327 -42.927 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.896 -78.748 -43.826 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.214 -78.127 -43.672 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.082 -78.689 -42.223 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.829 -77.434 -42.079 1.00 0.00 H new ATOM 60 N PRO A 6 -68.176 -82.134 -40.879 1.00 0.00 N ATOM 61 CA PRO A 6 -67.759 -83.554 -40.735 1.00 0.00 C ATOM 62 C PRO A 6 -66.952 -84.037 -41.939 1.00 0.00 C ATOM 63 O PRO A 6 -67.472 -84.126 -43.051 1.00 0.00 O ATOM 64 CB PRO A 6 -69.079 -84.332 -40.616 1.00 0.00 C ATOM 65 CG PRO A 6 -70.189 -83.325 -40.692 1.00 0.00 C ATOM 66 CD PRO A 6 -69.593 -82.021 -41.218 1.00 0.00 C ATOM 0 HA PRO A 6 -67.107 -83.696 -39.873 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.168 -85.066 -41.417 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.120 -84.881 -39.675 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.982 -83.678 -41.352 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.636 -83.173 -39.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.742 -81.916 -42.293 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.051 -81.151 -40.747 1.00 0.00 H new