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= 0.0638 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0692 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.928 -70.593 -35.232 1.00 0.00 N ATOM 8 CA PRO A 2 -66.834 -71.464 -36.434 1.00 0.00 C ATOM 9 C PRO A 2 -66.903 -72.946 -36.075 1.00 0.00 C ATOM 10 O PRO A 2 -66.258 -73.395 -35.129 1.00 0.00 O ATOM 11 CB PRO A 2 -65.470 -71.116 -37.054 1.00 0.00 C ATOM 12 CG PRO A 2 -64.846 -70.069 -36.178 1.00 0.00 C ATOM 13 CD PRO A 2 -65.940 -69.517 -35.268 1.00 0.00 C ATOM 0 HA PRO A 2 -67.666 -71.294 -37.118 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.835 -72.000 -37.111 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.592 -70.745 -38.072 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.036 -70.497 -35.587 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.413 -69.272 -36.783 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.558 -69.290 -34.273 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.365 -68.595 -35.665 1.00 0.00 H new ATOM 21 N THR A 3 -67.692 -73.698 -36.837 1.00 0.00 N ATOM 22 CA THR A 3 -67.837 -75.127 -36.589 1.00 0.00 C ATOM 23 C THR A 3 -66.858 -75.922 -37.447 1.00 0.00 C ATOM 24 O THR A 3 -65.971 -75.353 -38.082 1.00 0.00 O ATOM 25 CB THR A 3 -69.269 -75.568 -36.904 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.976 -74.465 -37.426 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.961 -76.036 -35.623 1.00 0.00 C ATOM 0 H THR A 3 -68.236 -73.345 -37.624 1.00 0.00 H new ATOM 0 HA THR A 3 -67.620 -75.319 -35.538 1.00 0.00 H new ATOM 0 HB THR A 3 -69.249 -76.386 -37.624 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.895 -74.734 -37.634 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.980 -76.349 -35.853 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.411 -76.876 -35.198 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.986 -75.218 -34.903 1.00 0.00 H new ATOM 34 N THR A 4 -67.027 -77.241 -37.461 1.00 0.00 N ATOM 35 CA THR A 4 -66.152 -78.105 -38.246 1.00 0.00 C ATOM 36 C THR A 4 -66.959 -79.199 -38.936 1.00 0.00 C ATOM 37 O THR A 4 -67.897 -79.749 -38.360 1.00 0.00 O ATOM 38 CB THR A 4 -65.096 -78.740 -37.339 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.752 -79.428 -36.296 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.210 -77.652 -36.731 1.00 0.00 C ATOM 0 H THR A 4 -67.756 -77.731 -36.942 1.00 0.00 H new ATOM 0 HA THR A 4 -65.660 -77.499 -39.007 1.00 0.00 H new ATOM 0 HB THR A 4 -64.479 -79.424 -37.922 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.086 -79.842 -35.708 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.460 -78.111 -36.086 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.713 -77.099 -37.529 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.824 -76.969 -36.144 1.00 0.00 H new ATOM 47 N THR A 5 -66.587 -79.511 -40.174 1.00 0.00 N ATOM 48 CA THR A 5 -67.283 -80.542 -40.933 1.00 0.00 C ATOM 49 C THR A 5 -66.592 -81.891 -40.765 1.00 0.00 C ATOM 50 O THR A 5 -65.455 -81.964 -40.298 1.00 0.00 O ATOM 51 CB THR A 5 -67.317 -80.165 -42.416 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.255 -79.274 -42.679 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.639 -79.468 -42.744 1.00 0.00 C ATOM 0 H THR A 5 -65.813 -79.068 -40.669 1.00 0.00 H new ATOM 0 HA THR A 5 -68.302 -80.620 -40.554 1.00 0.00 H new ATOM 0 HB THR A 5 -67.222 -81.065 -43.024 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.264 -79.025 -43.627 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.658 -79.202 -43.801 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.469 -80.140 -42.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.734 -78.565 -42.141 1.00 0.00 H new ATOM 60 N PRO A 6 -67.259 -82.949 -41.137 1.00 0.00 N ATOM 61 CA PRO A 6 -66.712 -84.329 -41.036 1.00 0.00 C ATOM 62 C PRO A 6 -65.680 -84.615 -42.123 1.00 0.00 C ATOM 63 O PRO A 6 -65.605 -85.729 -42.644 1.00 0.00 O ATOM 64 CB PRO A 6 -67.940 -85.241 -41.196 1.00 0.00 C ATOM 65 CG PRO A 6 -69.131 -84.345 -41.376 1.00 0.00 C ATOM 66 CD PRO A 6 -68.610 -82.946 -41.695 1.00 0.00 C ATOM 0 HA PRO A 6 -66.189 -84.486 -40.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -67.821 -85.901 -42.055 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.065 -85.877 -40.320 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.767 -84.710 -42.182 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.740 -84.330 -40.472 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.600 -82.756 -42.768 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.230 -82.173 -41.240 1.00 0.00 H new