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 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.975 -69.828 -34.829 1.00 0.00 N ATOM 8 CA PRO A 2 -66.608 -70.842 -35.854 1.00 0.00 C ATOM 9 C PRO A 2 -66.989 -72.256 -35.420 1.00 0.00 C ATOM 10 O PRO A 2 -67.276 -72.500 -34.249 1.00 0.00 O ATOM 11 CB PRO A 2 -65.084 -70.708 -36.000 1.00 0.00 C ATOM 12 CG PRO A 2 -64.646 -69.630 -35.053 1.00 0.00 C ATOM 13 CD PRO A 2 -65.894 -68.866 -34.616 1.00 0.00 C ATOM 0 HA PRO A 2 -67.137 -70.674 -36.792 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.590 -71.651 -35.766 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.816 -70.453 -37.025 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.139 -70.061 -34.190 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.936 -68.959 -35.538 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.831 -68.558 -33.572 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.039 -67.962 -35.207 1.00 0.00 H new ATOM 21 N THR A 3 -66.987 -73.182 -36.373 1.00 0.00 N ATOM 22 CA THR A 3 -67.334 -74.567 -36.078 1.00 0.00 C ATOM 23 C THR A 3 -66.531 -75.519 -36.959 1.00 0.00 C ATOM 24 O THR A 3 -65.576 -75.112 -37.622 1.00 0.00 O ATOM 25 CB THR A 3 -68.829 -74.793 -36.311 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.141 -74.420 -37.635 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.641 -73.923 -35.348 1.00 0.00 C ATOM 0 H THR A 3 -66.751 -73.001 -37.349 1.00 0.00 H new ATOM 0 HA THR A 3 -67.095 -74.767 -35.033 1.00 0.00 H new ATOM 0 HB THR A 3 -69.070 -75.842 -36.143 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.097 -74.562 -37.798 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.705 -74.088 -35.518 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.392 -74.188 -34.320 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.405 -72.873 -35.519 1.00 0.00 H new ATOM 34 N THR A 4 -66.924 -76.789 -36.962 1.00 0.00 N ATOM 35 CA THR A 4 -66.234 -77.790 -37.767 1.00 0.00 C ATOM 36 C THR A 4 -67.236 -78.736 -38.421 1.00 0.00 C ATOM 37 O THR A 4 -68.414 -78.752 -38.064 1.00 0.00 O ATOM 38 CB THR A 4 -65.270 -78.592 -36.888 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.898 -78.854 -35.653 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.001 -77.778 -36.634 1.00 0.00 C ATOM 0 H THR A 4 -67.711 -77.147 -36.420 1.00 0.00 H new ATOM 0 HA THR A 4 -65.673 -77.277 -38.548 1.00 0.00 H new ATOM 0 HB THR A 4 -65.008 -79.524 -37.389 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.292 -79.369 -35.081 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.319 -78.353 -36.008 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.518 -77.551 -37.584 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.260 -76.848 -36.128 1.00 0.00 H new ATOM 47 N THR A 5 -66.760 -79.525 -39.379 1.00 0.00 N ATOM 48 CA THR A 5 -67.624 -80.471 -40.075 1.00 0.00 C ATOM 49 C THR A 5 -66.850 -81.734 -40.440 1.00 0.00 C ATOM 50 O THR A 5 -65.622 -81.720 -40.527 1.00 0.00 O ATOM 51 CB THR A 5 -68.186 -79.829 -41.346 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.114 -79.290 -42.089 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.148 -78.700 -40.974 1.00 0.00 C ATOM 0 H THR A 5 -65.788 -79.528 -39.689 1.00 0.00 H new ATOM 0 HA THR A 5 -68.445 -80.740 -39.411 1.00 0.00 H new ATOM 0 HB THR A 5 -68.718 -80.579 -41.931 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.459 -78.876 -42.908 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.545 -78.246 -41.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.969 -79.102 -40.380 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.617 -77.945 -40.394 1.00 0.00 H new ATOM 60 N PRO A 6 -67.548 -82.816 -40.652 1.00 0.00 N ATOM 61 CA PRO A 6 -66.931 -84.121 -41.012 1.00 0.00 C ATOM 62 C PRO A 6 -66.468 -84.152 -42.466 1.00 0.00 C ATOM 63 O PRO A 6 -66.961 -83.395 -43.301 1.00 0.00 O ATOM 64 CB PRO A 6 -68.047 -85.151 -40.773 1.00 0.00 C ATOM 65 CG PRO A 6 -69.246 -84.395 -40.285 1.00 0.00 C ATOM 66 CD PRO A 6 -69.004 -82.914 -40.571 1.00 0.00 C ATOM 0 HA PRO A 6 -66.038 -84.320 -40.420 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.278 -85.689 -41.692 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.735 -85.894 -40.039 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.148 -84.740 -40.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.395 -84.560 -39.218 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.480 -82.602 -41.501 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.406 -82.281 -39.779 1.00 0.00 H new