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= 0.0798 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.633 -71.404 -33.842 1.00 0.00 N ATOM 8 CA PRO A 2 -66.909 -71.869 -35.228 1.00 0.00 C ATOM 9 C PRO A 2 -67.225 -73.361 -35.280 1.00 0.00 C ATOM 10 O PRO A 2 -66.746 -74.135 -34.450 1.00 0.00 O ATOM 11 CB PRO A 2 -65.616 -71.559 -36.001 1.00 0.00 C ATOM 12 CG PRO A 2 -64.661 -70.936 -35.026 1.00 0.00 C ATOM 13 CD PRO A 2 -65.463 -70.530 -33.791 1.00 0.00 C ATOM 0 HA PRO A 2 -67.784 -71.374 -35.650 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.194 -72.469 -36.427 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.816 -70.882 -36.831 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.874 -71.641 -34.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.174 -70.067 -35.469 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.891 -70.678 -32.875 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.746 -69.478 -33.824 1.00 0.00 H new ATOM 21 N THR A 3 -68.035 -73.757 -36.256 1.00 0.00 N ATOM 22 CA THR A 3 -68.408 -75.158 -36.405 1.00 0.00 C ATOM 23 C THR A 3 -67.478 -75.859 -37.391 1.00 0.00 C ATOM 24 O THR A 3 -66.721 -75.211 -38.113 1.00 0.00 O ATOM 25 CB THR A 3 -69.853 -75.264 -36.900 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.349 -73.963 -37.123 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.716 -75.948 -35.839 1.00 0.00 C ATOM 0 H THR A 3 -68.443 -73.132 -36.951 1.00 0.00 H new ATOM 0 HA THR A 3 -68.320 -75.643 -35.433 1.00 0.00 H new ATOM 0 HB THR A 3 -69.883 -75.847 -37.820 1.00 0.00 H new ATOM 0 HG1 THR A 3 -71.274 -74.016 -37.442 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.743 -76.021 -36.197 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.328 -76.948 -35.644 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.693 -75.364 -34.919 1.00 0.00 H new ATOM 34 N THR A 4 -67.540 -77.186 -37.412 1.00 0.00 N ATOM 35 CA THR A 4 -66.697 -77.964 -38.313 1.00 0.00 C ATOM 36 C THR A 4 -67.489 -79.113 -38.928 1.00 0.00 C ATOM 37 O THR A 4 -68.312 -79.740 -38.261 1.00 0.00 O ATOM 38 CB THR A 4 -65.493 -78.522 -37.550 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.964 -79.272 -36.452 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.631 -77.370 -37.028 1.00 0.00 C ATOM 0 H THR A 4 -68.159 -77.741 -36.821 1.00 0.00 H new ATOM 0 HA THR A 4 -66.349 -77.309 -39.112 1.00 0.00 H new ATOM 0 HB THR A 4 -64.897 -79.148 -38.214 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.203 -79.637 -35.955 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.775 -77.773 -36.486 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.279 -76.770 -37.867 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.224 -76.746 -36.359 1.00 0.00 H new ATOM 47 N THR A 5 -67.234 -79.385 -40.204 1.00 0.00 N ATOM 48 CA THR A 5 -67.929 -80.462 -40.899 1.00 0.00 C ATOM 49 C THR A 5 -67.122 -81.754 -40.830 1.00 0.00 C ATOM 50 O THR A 5 -65.943 -81.745 -40.475 1.00 0.00 O ATOM 51 CB THR A 5 -68.157 -80.077 -42.363 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.257 -79.046 -42.702 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.586 -79.567 -42.549 1.00 0.00 C ATOM 0 H THR A 5 -66.556 -78.879 -40.774 1.00 0.00 H new ATOM 0 HA THR A 5 -68.891 -80.622 -40.411 1.00 0.00 H new ATOM 0 HB THR A 5 -67.999 -80.948 -42.999 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.390 -78.790 -43.639 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.742 -79.295 -43.593 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.291 -80.350 -42.269 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.745 -78.693 -41.918 1.00 0.00 H new ATOM 60 N PRO A 6 -67.737 -82.855 -41.163 1.00 0.00 N ATOM 61 CA PRO A 6 -67.078 -84.189 -41.146 1.00 0.00 C ATOM 62 C PRO A 6 -66.136 -84.376 -42.334 1.00 0.00 C ATOM 63 O PRO A 6 -66.575 -84.661 -43.448 1.00 0.00 O ATOM 64 CB PRO A 6 -68.240 -85.193 -41.210 1.00 0.00 C ATOM 65 CG PRO A 6 -69.509 -84.393 -41.256 1.00 0.00 C ATOM 66 CD PRO A 6 -69.131 -82.952 -41.592 1.00 0.00 C ATOM 0 HA PRO A 6 -66.457 -84.318 -40.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.153 -85.828 -42.091 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.230 -85.851 -40.341 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.189 -84.796 -42.006 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.027 -84.440 -40.298 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.238 -82.747 -42.657 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.764 -82.238 -41.065 1.00 0.00 H new