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 81:sc= 0.0528 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00123 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0739 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.299 -70.034 -36.199 1.00 0.00 N ATOM 8 CA PRO A 2 -66.900 -70.930 -37.317 1.00 0.00 C ATOM 9 C PRO A 2 -66.482 -72.311 -36.821 1.00 0.00 C ATOM 10 O PRO A 2 -65.387 -72.484 -36.285 1.00 0.00 O ATOM 11 CB PRO A 2 -65.718 -70.208 -37.985 1.00 0.00 C ATOM 12 CG PRO A 2 -65.496 -68.934 -37.224 1.00 0.00 C ATOM 13 CD PRO A 2 -66.262 -69.044 -35.908 1.00 0.00 C ATOM 0 HA PRO A 2 -67.728 -71.108 -38.004 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.824 -70.831 -37.964 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.936 -69.999 -39.032 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.433 -68.780 -37.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.846 -68.078 -37.800 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.615 -69.368 -35.093 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.692 -68.087 -35.613 1.00 0.00 H new ATOM 21 N THR A 3 -67.360 -73.292 -37.005 1.00 0.00 N ATOM 22 CA THR A 3 -67.071 -74.654 -36.572 1.00 0.00 C ATOM 23 C THR A 3 -66.475 -75.465 -37.718 1.00 0.00 C ATOM 24 O THR A 3 -66.127 -74.918 -38.764 1.00 0.00 O ATOM 25 CB THR A 3 -68.353 -75.329 -36.079 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.434 -74.443 -36.278 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.236 -75.636 -34.585 1.00 0.00 C ATOM 0 H THR A 3 -68.271 -73.171 -37.448 1.00 0.00 H new ATOM 0 HA THR A 3 -66.348 -74.611 -35.758 1.00 0.00 H new ATOM 0 HB THR A 3 -68.512 -76.257 -36.628 1.00 0.00 H new ATOM 0 HG1 THR A 3 -69.728 -74.490 -37.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.151 -76.116 -34.239 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.390 -76.302 -34.416 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.083 -74.708 -34.034 1.00 0.00 H new ATOM 34 N THR A 4 -66.361 -76.774 -37.513 1.00 0.00 N ATOM 35 CA THR A 4 -65.805 -77.651 -38.537 1.00 0.00 C ATOM 36 C THR A 4 -66.920 -78.382 -39.279 1.00 0.00 C ATOM 37 O THR A 4 -67.965 -78.688 -38.703 1.00 0.00 O ATOM 38 CB THR A 4 -64.862 -78.672 -37.896 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.567 -79.366 -36.891 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.676 -77.950 -37.257 1.00 0.00 C ATOM 0 H THR A 4 -66.644 -77.247 -36.655 1.00 0.00 H new ATOM 0 HA THR A 4 -65.249 -77.040 -39.248 1.00 0.00 H new ATOM 0 HB THR A 4 -64.499 -79.363 -38.656 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.975 -80.025 -36.472 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.007 -78.681 -36.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.136 -77.390 -38.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.038 -77.263 -36.492 1.00 0.00 H new ATOM 47 N THR A 5 -66.691 -78.657 -40.559 1.00 0.00 N ATOM 48 CA THR A 5 -67.684 -79.352 -41.370 1.00 0.00 C ATOM 49 C THR A 5 -67.426 -80.855 -41.360 1.00 0.00 C ATOM 50 O THR A 5 -66.292 -81.301 -41.187 1.00 0.00 O ATOM 51 CB THR A 5 -67.639 -78.834 -42.810 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.293 -78.594 -43.160 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.418 -77.522 -42.913 1.00 0.00 C ATOM 0 H THR A 5 -65.834 -78.412 -41.054 1.00 0.00 H new ATOM 0 HA THR A 5 -68.670 -79.161 -40.946 1.00 0.00 H new ATOM 0 HB THR A 5 -68.083 -79.572 -43.479 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.249 -78.263 -44.081 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.383 -77.158 -43.940 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.455 -77.691 -42.623 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.972 -76.781 -42.250 1.00 0.00 H new ATOM 60 N PRO A 6 -68.457 -81.634 -41.543 1.00 0.00 N ATOM 61 CA PRO A 6 -68.360 -83.119 -41.553 1.00 0.00 C ATOM 62 C PRO A 6 -67.170 -83.607 -42.374 1.00 0.00 C ATOM 63 O PRO A 6 -67.079 -83.340 -43.572 1.00 0.00 O ATOM 64 CB PRO A 6 -69.684 -83.587 -42.179 1.00 0.00 C ATOM 65 CG PRO A 6 -70.476 -82.353 -42.502 1.00 0.00 C ATOM 66 CD PRO A 6 -69.831 -81.185 -41.759 1.00 0.00 C ATOM 0 HA PRO A 6 -68.204 -83.518 -40.551 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.499 -84.173 -43.079 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.232 -84.228 -41.488 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.478 -82.169 -43.576 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.515 -82.474 -42.197 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.866 -80.268 -42.347 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.339 -80.979 -40.817 1.00 0.00 H new