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= 0.058 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.317 -70.570 -34.610 1.00 0.00 N ATOM 8 CA PRO A 2 -66.500 -71.420 -35.519 1.00 0.00 C ATOM 9 C PRO A 2 -66.763 -72.908 -35.298 1.00 0.00 C ATOM 10 O PRO A 2 -66.788 -73.383 -34.163 1.00 0.00 O ATOM 11 CB PRO A 2 -65.045 -71.066 -35.171 1.00 0.00 C ATOM 12 CG PRO A 2 -65.093 -70.036 -34.081 1.00 0.00 C ATOM 13 CD PRO A 2 -66.520 -69.497 -34.019 1.00 0.00 C ATOM 0 HA PRO A 2 -66.740 -71.235 -36.566 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.501 -71.951 -34.841 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.523 -70.678 -36.046 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.808 -70.476 -33.125 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.388 -69.230 -34.284 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.826 -69.288 -32.994 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.622 -68.567 -34.578 1.00 0.00 H new ATOM 21 N THR A 3 -66.957 -73.637 -36.393 1.00 0.00 N ATOM 22 CA THR A 3 -67.217 -75.070 -36.307 1.00 0.00 C ATOM 23 C THR A 3 -66.613 -75.796 -37.504 1.00 0.00 C ATOM 24 O THR A 3 -66.322 -75.184 -38.532 1.00 0.00 O ATOM 25 CB THR A 3 -68.726 -75.326 -36.261 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.372 -74.352 -37.051 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.228 -75.206 -34.821 1.00 0.00 C ATOM 0 H THR A 3 -66.939 -73.263 -37.342 1.00 0.00 H new ATOM 0 HA THR A 3 -66.756 -75.450 -35.395 1.00 0.00 H new ATOM 0 HB THR A 3 -68.939 -76.327 -36.637 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.340 -74.505 -37.032 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.302 -75.389 -34.794 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.719 -75.940 -34.196 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.021 -74.204 -34.446 1.00 0.00 H new ATOM 34 N THR A 4 -66.427 -77.104 -37.363 1.00 0.00 N ATOM 35 CA THR A 4 -65.856 -77.905 -38.441 1.00 0.00 C ATOM 36 C THR A 4 -66.951 -78.665 -39.182 1.00 0.00 C ATOM 37 O THR A 4 -67.888 -79.177 -38.568 1.00 0.00 O ATOM 38 CB THR A 4 -64.838 -78.897 -37.873 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.470 -79.670 -36.876 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.670 -78.137 -37.243 1.00 0.00 C ATOM 0 H THR A 4 -66.661 -77.629 -36.520 1.00 0.00 H new ATOM 0 HA THR A 4 -65.358 -77.234 -39.141 1.00 0.00 H new ATOM 0 HB THR A 4 -64.464 -79.536 -38.673 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.829 -80.312 -36.504 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.948 -78.848 -36.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.187 -77.519 -38.000 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.041 -77.501 -36.439 1.00 0.00 H new ATOM 47 N THR A 5 -66.827 -78.736 -40.503 1.00 0.00 N ATOM 48 CA THR A 5 -67.813 -79.436 -41.317 1.00 0.00 C ATOM 49 C THR A 5 -67.377 -80.877 -41.564 1.00 0.00 C ATOM 50 O THR A 5 -66.184 -81.184 -41.574 1.00 0.00 O ATOM 51 CB THR A 5 -67.990 -78.718 -42.657 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.748 -78.172 -43.043 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.003 -77.582 -42.506 1.00 0.00 C ATOM 0 H THR A 5 -66.059 -78.320 -41.030 1.00 0.00 H new ATOM 0 HA THR A 5 -68.762 -79.441 -40.780 1.00 0.00 H new ATOM 0 HB THR A 5 -68.347 -79.425 -43.406 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.846 -77.710 -43.902 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.125 -77.074 -43.463 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.962 -77.990 -42.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.645 -76.871 -41.761 1.00 0.00 H new ATOM 60 N PRO A 6 -68.320 -81.757 -41.763 1.00 0.00 N ATOM 61 CA PRO A 6 -68.046 -83.197 -42.011 1.00 0.00 C ATOM 62 C PRO A 6 -66.910 -83.400 -43.009 1.00 0.00 C ATOM 63 O PRO A 6 -67.074 -83.168 -44.206 1.00 0.00 O ATOM 64 CB PRO A 6 -69.368 -83.749 -42.570 1.00 0.00 C ATOM 65 CG PRO A 6 -70.335 -82.602 -42.621 1.00 0.00 C ATOM 66 CD PRO A 6 -69.754 -81.472 -41.774 1.00 0.00 C ATOM 0 HA PRO A 6 -67.726 -83.706 -41.102 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.220 -84.173 -43.563 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.751 -84.549 -41.936 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.484 -82.272 -43.649 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.310 -82.905 -42.239 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.966 -80.495 -42.208 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.171 -81.470 -40.767 1.00 0.00 H new