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= 0.00268 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0677 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.421 -70.547 -34.551 1.00 0.00 N ATOM 8 CA PRO A 2 -65.913 -71.225 -35.780 1.00 0.00 C ATOM 9 C PRO A 2 -66.069 -72.730 -35.579 1.00 0.00 C ATOM 10 O PRO A 2 -65.273 -73.359 -34.882 1.00 0.00 O ATOM 11 CB PRO A 2 -64.843 -70.924 -36.841 1.00 0.00 C ATOM 12 CG PRO A 2 -63.786 -70.093 -36.174 1.00 0.00 C ATOM 13 CD PRO A 2 -64.365 -69.582 -34.857 1.00 0.00 C ATOM 0 HA PRO A 2 -66.902 -70.868 -36.066 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.417 -71.848 -37.232 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.277 -70.390 -37.686 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -62.889 -70.686 -35.994 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.494 -69.260 -36.813 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.610 -69.551 -34.072 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.761 -68.572 -34.958 1.00 0.00 H new ATOM 21 N THR A 3 -67.100 -73.301 -36.194 1.00 0.00 N ATOM 22 CA THR A 3 -67.349 -74.733 -36.076 1.00 0.00 C ATOM 23 C THR A 3 -66.696 -75.488 -37.229 1.00 0.00 C ATOM 24 O THR A 3 -65.914 -74.920 -37.992 1.00 0.00 O ATOM 25 CB THR A 3 -68.855 -75.002 -36.075 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.415 -74.436 -37.239 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.498 -74.350 -34.850 1.00 0.00 C ATOM 0 H THR A 3 -67.772 -72.799 -36.775 1.00 0.00 H new ATOM 0 HA THR A 3 -66.917 -75.082 -35.138 1.00 0.00 H new ATOM 0 HB THR A 3 -69.034 -76.077 -36.048 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.381 -74.603 -37.252 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.570 -74.545 -34.855 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.058 -74.765 -33.944 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.325 -73.274 -34.877 1.00 0.00 H new ATOM 34 N THR A 4 -67.022 -76.770 -37.350 1.00 0.00 N ATOM 35 CA THR A 4 -66.461 -77.594 -38.415 1.00 0.00 C ATOM 36 C THR A 4 -67.531 -78.506 -39.007 1.00 0.00 C ATOM 37 O THR A 4 -68.385 -79.025 -38.289 1.00 0.00 O ATOM 38 CB THR A 4 -65.311 -78.443 -37.868 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.787 -79.195 -36.772 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.179 -77.534 -37.387 1.00 0.00 C ATOM 0 H THR A 4 -67.667 -77.259 -36.729 1.00 0.00 H new ATOM 0 HA THR A 4 -66.086 -76.936 -39.199 1.00 0.00 H new ATOM 0 HB THR A 4 -64.939 -79.102 -38.652 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.060 -79.745 -36.413 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.363 -78.143 -36.999 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.817 -76.932 -38.220 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.549 -76.878 -36.599 1.00 0.00 H new ATOM 47 N THR A 5 -67.477 -78.696 -40.321 1.00 0.00 N ATOM 48 CA THR A 5 -68.447 -79.547 -41.001 1.00 0.00 C ATOM 49 C THR A 5 -67.913 -80.970 -41.130 1.00 0.00 C ATOM 50 O THR A 5 -66.703 -81.192 -41.145 1.00 0.00 O ATOM 51 CB THR A 5 -68.751 -78.987 -42.391 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.591 -78.354 -42.886 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.877 -77.954 -42.300 1.00 0.00 C ATOM 0 H THR A 5 -66.777 -78.276 -40.933 1.00 0.00 H new ATOM 0 HA THR A 5 -69.362 -79.566 -40.410 1.00 0.00 H new ATOM 0 HB THR A 5 -69.056 -79.798 -43.052 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.772 -77.992 -43.778 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.089 -77.559 -43.293 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.773 -78.427 -41.899 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.571 -77.140 -41.643 1.00 0.00 H new ATOM 60 N PRO A 6 -68.795 -81.928 -41.220 1.00 0.00 N ATOM 61 CA PRO A 6 -68.424 -83.363 -41.346 1.00 0.00 C ATOM 62 C PRO A 6 -67.299 -83.576 -42.355 1.00 0.00 C ATOM 63 O PRO A 6 -67.548 -83.890 -43.519 1.00 0.00 O ATOM 64 CB PRO A 6 -69.714 -84.054 -41.813 1.00 0.00 C ATOM 65 CG PRO A 6 -70.763 -82.988 -41.939 1.00 0.00 C ATOM 66 CD PRO A 6 -70.246 -81.748 -41.213 1.00 0.00 C ATOM 0 HA PRO A 6 -68.048 -83.764 -40.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.558 -84.556 -42.768 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.023 -84.817 -41.098 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.959 -82.765 -42.988 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.704 -83.323 -41.503 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.539 -80.832 -41.725 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.638 -81.685 -40.198 1.00 0.00 H new