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=0.000714 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.670 -70.378 -35.171 1.00 0.00 N ATOM 8 CA PRO A 2 -66.345 -71.267 -36.320 1.00 0.00 C ATOM 9 C PRO A 2 -66.584 -72.738 -35.991 1.00 0.00 C ATOM 10 O PRO A 2 -65.918 -73.306 -35.125 1.00 0.00 O ATOM 11 CB PRO A 2 -64.857 -71.005 -36.599 1.00 0.00 C ATOM 12 CG PRO A 2 -64.396 -69.985 -35.599 1.00 0.00 C ATOM 13 CD PRO A 2 -65.640 -69.361 -34.971 1.00 0.00 C ATOM 0 HA PRO A 2 -66.979 -71.057 -37.181 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.279 -71.925 -36.506 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.714 -70.640 -37.616 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.774 -70.451 -34.835 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.787 -69.221 -36.083 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.490 -69.144 -33.913 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.905 -68.421 -35.455 1.00 0.00 H new ATOM 21 N THR A 3 -67.536 -73.347 -36.688 1.00 0.00 N ATOM 22 CA THR A 3 -67.854 -74.754 -36.461 1.00 0.00 C ATOM 23 C THR A 3 -67.073 -75.641 -37.424 1.00 0.00 C ATOM 24 O THR A 3 -66.778 -75.242 -38.551 1.00 0.00 O ATOM 25 CB THR A 3 -69.355 -74.987 -36.651 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.721 -74.541 -37.939 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.140 -74.188 -35.610 1.00 0.00 C ATOM 0 H THR A 3 -68.098 -72.895 -37.409 1.00 0.00 H new ATOM 0 HA THR A 3 -67.573 -75.011 -35.440 1.00 0.00 H new ATOM 0 HB THR A 3 -69.578 -76.048 -36.536 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.681 -74.686 -38.075 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.208 -74.358 -35.750 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.850 -74.510 -34.610 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.923 -73.126 -35.727 1.00 0.00 H new ATOM 34 N THR A 4 -66.741 -76.846 -36.973 1.00 0.00 N ATOM 35 CA THR A 4 -65.993 -77.782 -37.804 1.00 0.00 C ATOM 36 C THR A 4 -66.926 -78.829 -38.404 1.00 0.00 C ATOM 37 O THR A 4 -67.872 -79.277 -37.755 1.00 0.00 O ATOM 38 CB THR A 4 -64.914 -78.476 -36.969 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.531 -79.103 -35.866 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.913 -77.441 -36.452 1.00 0.00 C ATOM 0 H THR A 4 -66.976 -77.196 -36.044 1.00 0.00 H new ATOM 0 HA THR A 4 -65.522 -77.224 -38.613 1.00 0.00 H new ATOM 0 HB THR A 4 -64.392 -79.209 -37.583 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.851 -79.553 -35.323 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.147 -77.940 -35.858 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.445 -76.934 -37.296 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.433 -76.710 -35.833 1.00 0.00 H new ATOM 47 N THR A 5 -66.653 -79.216 -39.646 1.00 0.00 N ATOM 48 CA THR A 5 -67.475 -80.212 -40.324 1.00 0.00 C ATOM 49 C THR A 5 -66.892 -81.609 -40.133 1.00 0.00 C ATOM 50 O THR A 5 -65.747 -81.762 -39.708 1.00 0.00 O ATOM 51 CB THR A 5 -67.558 -79.892 -41.819 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.489 -79.035 -42.156 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.877 -79.179 -42.124 1.00 0.00 C ATOM 0 H THR A 5 -65.875 -78.858 -40.200 1.00 0.00 H new ATOM 0 HA THR A 5 -68.475 -80.185 -39.891 1.00 0.00 H new ATOM 0 HB THR A 5 -67.504 -80.816 -42.394 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.529 -78.823 -43.112 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.931 -78.954 -43.189 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.711 -79.823 -41.847 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.930 -78.252 -41.554 1.00 0.00 H new ATOM 60 N PRO A 6 -67.659 -82.618 -40.439 1.00 0.00 N ATOM 61 CA PRO A 6 -67.226 -84.035 -40.308 1.00 0.00 C ATOM 62 C PRO A 6 -66.267 -84.445 -41.424 1.00 0.00 C ATOM 63 O PRO A 6 -66.199 -85.616 -41.796 1.00 0.00 O ATOM 64 CB PRO A 6 -68.530 -84.845 -40.385 1.00 0.00 C ATOM 65 CG PRO A 6 -69.649 -83.859 -40.551 1.00 0.00 C ATOM 66 CD PRO A 6 -69.027 -82.520 -40.943 1.00 0.00 C ATOM 0 HA PRO A 6 -66.679 -84.203 -39.380 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.502 -85.542 -41.223 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.670 -85.438 -39.481 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.347 -84.197 -41.317 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.215 -83.762 -39.625 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.047 -82.369 -42.022 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.561 -81.683 -40.494 1.00 0.00 H new