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= 0.00102 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0905 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.306 -70.972 -34.255 1.00 0.00 N ATOM 8 CA PRO A 2 -67.167 -71.664 -35.564 1.00 0.00 C ATOM 9 C PRO A 2 -67.463 -73.158 -35.455 1.00 0.00 C ATOM 10 O PRO A 2 -67.638 -73.688 -34.358 1.00 0.00 O ATOM 11 CB PRO A 2 -65.703 -71.427 -35.971 1.00 0.00 C ATOM 12 CG PRO A 2 -65.071 -70.615 -34.878 1.00 0.00 C ATOM 13 CD PRO A 2 -66.196 -70.051 -34.013 1.00 0.00 C ATOM 0 HA PRO A 2 -67.877 -71.281 -36.297 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.180 -72.375 -36.099 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.648 -70.901 -36.924 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.401 -71.233 -34.280 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.470 -69.809 -35.298 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.918 -70.025 -32.959 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.451 -69.031 -34.300 1.00 0.00 H new ATOM 21 N THR A 3 -67.517 -73.830 -36.600 1.00 0.00 N ATOM 22 CA THR A 3 -67.792 -75.262 -36.622 1.00 0.00 C ATOM 23 C THR A 3 -67.037 -75.936 -37.763 1.00 0.00 C ATOM 24 O THR A 3 -66.744 -75.310 -38.782 1.00 0.00 O ATOM 25 CB THR A 3 -69.294 -75.503 -36.789 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.934 -74.257 -36.961 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.854 -76.177 -35.535 1.00 0.00 C ATOM 0 H THR A 3 -67.375 -73.410 -37.519 1.00 0.00 H new ATOM 0 HA THR A 3 -67.458 -75.691 -35.677 1.00 0.00 H new ATOM 0 HB THR A 3 -69.467 -76.145 -37.653 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.898 -74.397 -37.071 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.924 -76.346 -35.660 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.351 -77.132 -35.380 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.687 -75.534 -34.671 1.00 0.00 H new ATOM 34 N THR A 4 -66.725 -77.216 -37.584 1.00 0.00 N ATOM 35 CA THR A 4 -66.003 -77.965 -38.606 1.00 0.00 C ATOM 36 C THR A 4 -66.961 -78.844 -39.404 1.00 0.00 C ATOM 37 O THR A 4 -67.894 -79.425 -38.849 1.00 0.00 O ATOM 38 CB THR A 4 -64.930 -78.839 -37.953 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.546 -79.665 -36.990 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.894 -77.955 -37.257 1.00 0.00 C ATOM 0 H THR A 4 -66.959 -77.752 -36.748 1.00 0.00 H new ATOM 0 HA THR A 4 -65.530 -77.254 -39.284 1.00 0.00 H new ATOM 0 HB THR A 4 -64.437 -79.443 -38.715 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.869 -80.232 -36.565 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.133 -78.583 -36.794 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.426 -77.297 -37.989 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.384 -77.354 -36.491 1.00 0.00 H new ATOM 47 N THR A 5 -66.725 -78.935 -40.708 1.00 0.00 N ATOM 48 CA THR A 5 -67.575 -79.746 -41.573 1.00 0.00 C ATOM 49 C THR A 5 -66.996 -81.148 -41.731 1.00 0.00 C ATOM 50 O THR A 5 -65.789 -81.353 -41.594 1.00 0.00 O ATOM 51 CB THR A 5 -67.703 -79.087 -42.948 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.512 -78.381 -43.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.871 -78.101 -42.944 1.00 0.00 C ATOM 0 H THR A 5 -65.959 -78.462 -41.187 1.00 0.00 H new ATOM 0 HA THR A 5 -68.561 -79.821 -41.114 1.00 0.00 H new ATOM 0 HB THR A 5 -67.878 -79.851 -43.705 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.579 -77.954 -44.101 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.957 -77.635 -43.926 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.794 -78.632 -42.712 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.696 -77.332 -42.192 1.00 0.00 H new ATOM 60 N PRO A 6 -67.834 -82.108 -42.014 1.00 0.00 N ATOM 61 CA PRO A 6 -67.415 -83.524 -42.193 1.00 0.00 C ATOM 62 C PRO A 6 -66.157 -83.645 -43.048 1.00 0.00 C ATOM 63 O PRO A 6 -66.207 -83.487 -44.268 1.00 0.00 O ATOM 64 CB PRO A 6 -68.613 -84.194 -42.885 1.00 0.00 C ATOM 65 CG PRO A 6 -69.659 -83.135 -43.075 1.00 0.00 C ATOM 66 CD PRO A 6 -69.275 -81.948 -42.196 1.00 0.00 C ATOM 0 HA PRO A 6 -67.162 -83.991 -41.241 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.316 -84.619 -43.844 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.000 -85.013 -42.279 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.715 -82.835 -44.121 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.643 -83.514 -42.799 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.516 -80.999 -42.676 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.804 -81.967 -41.243 1.00 0.00 H new