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 -66.624 -70.427 -34.061 1.00 0.00 N ATOM 8 CA PRO A 2 -66.281 -71.321 -35.200 1.00 0.00 C ATOM 9 C PRO A 2 -66.782 -72.746 -34.977 1.00 0.00 C ATOM 10 O PRO A 2 -67.133 -73.124 -33.859 1.00 0.00 O ATOM 11 CB PRO A 2 -64.746 -71.287 -35.266 1.00 0.00 C ATOM 12 CG PRO A 2 -64.279 -70.380 -34.165 1.00 0.00 C ATOM 13 CD PRO A 2 -65.489 -69.588 -33.677 1.00 0.00 C ATOM 0 HA PRO A 2 -66.750 -70.990 -36.126 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.333 -72.288 -35.142 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.410 -70.921 -36.236 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.846 -70.959 -33.349 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.501 -69.707 -34.527 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.455 -69.427 -32.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.540 -68.605 -34.145 1.00 0.00 H new ATOM 21 N THR A 3 -66.813 -73.531 -36.048 1.00 0.00 N ATOM 22 CA THR A 3 -67.272 -74.913 -35.959 1.00 0.00 C ATOM 23 C THR A 3 -66.509 -75.796 -36.939 1.00 0.00 C ATOM 24 O THR A 3 -65.592 -75.336 -37.621 1.00 0.00 O ATOM 25 CB THR A 3 -68.770 -74.985 -36.262 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.000 -74.417 -37.533 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.551 -74.189 -35.217 1.00 0.00 C ATOM 0 H THR A 3 -66.528 -73.237 -36.982 1.00 0.00 H new ATOM 0 HA THR A 3 -67.088 -75.273 -34.947 1.00 0.00 H new ATOM 0 HB THR A 3 -69.097 -76.025 -36.242 1.00 0.00 H new ATOM 0 HG1 THR A 3 -69.957 -74.458 -37.741 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.617 -74.245 -35.439 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.364 -74.606 -34.227 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.230 -73.148 -35.238 1.00 0.00 H new ATOM 34 N THR A 4 -66.892 -77.067 -37.005 1.00 0.00 N ATOM 35 CA THR A 4 -66.236 -78.006 -37.908 1.00 0.00 C ATOM 36 C THR A 4 -67.264 -78.920 -38.570 1.00 0.00 C ATOM 37 O THR A 4 -68.436 -78.925 -38.195 1.00 0.00 O ATOM 38 CB THR A 4 -65.222 -78.853 -37.133 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.309 -78.520 -35.765 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.807 -78.546 -37.627 1.00 0.00 C ATOM 0 H THR A 4 -67.647 -77.468 -36.449 1.00 0.00 H new ATOM 0 HA THR A 4 -65.720 -77.438 -38.682 1.00 0.00 H new ATOM 0 HB THR A 4 -65.437 -79.911 -37.284 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.666 -79.057 -35.256 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.089 -79.151 -37.073 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.734 -78.779 -38.689 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.588 -77.490 -37.471 1.00 0.00 H new ATOM 47 N THR A 5 -66.815 -79.688 -39.556 1.00 0.00 N ATOM 48 CA THR A 5 -67.704 -80.602 -40.265 1.00 0.00 C ATOM 49 C THR A 5 -66.956 -81.866 -40.677 1.00 0.00 C ATOM 50 O THR A 5 -65.726 -81.883 -40.733 1.00 0.00 O ATOM 51 CB THR A 5 -68.276 -79.917 -41.509 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.215 -79.321 -42.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.264 -78.827 -41.091 1.00 0.00 C ATOM 0 H THR A 5 -65.848 -79.697 -39.881 1.00 0.00 H new ATOM 0 HA THR A 5 -68.519 -80.877 -39.595 1.00 0.00 H new ATOM 0 HB THR A 5 -68.789 -80.652 -42.129 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.566 -78.879 -43.022 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.668 -78.342 -41.980 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.078 -79.273 -40.519 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.751 -78.087 -40.476 1.00 0.00 H new ATOM 60 N PRO A 6 -67.677 -82.915 -40.962 1.00 0.00 N ATOM 61 CA PRO A 6 -67.088 -84.215 -41.380 1.00 0.00 C ATOM 62 C PRO A 6 -66.598 -84.184 -42.826 1.00 0.00 C ATOM 63 O PRO A 6 -67.397 -84.198 -43.762 1.00 0.00 O ATOM 64 CB PRO A 6 -68.233 -85.227 -41.215 1.00 0.00 C ATOM 65 CG PRO A 6 -69.421 -84.464 -40.709 1.00 0.00 C ATOM 66 CD PRO A 6 -69.137 -82.978 -40.919 1.00 0.00 C ATOM 0 HA PRO A 6 -66.212 -84.467 -40.783 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.461 -85.710 -42.165 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.954 -86.015 -40.515 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.323 -84.761 -41.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.592 -84.676 -39.654 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.582 -82.610 -41.843 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.542 -82.373 -40.108 1.00 0.00 H new