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= 0.0504 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0314 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.517 -70.136 -35.766 1.00 0.00 N ATOM 8 CA PRO A 2 -67.494 -71.116 -36.885 1.00 0.00 C ATOM 9 C PRO A 2 -67.041 -72.499 -36.424 1.00 0.00 C ATOM 10 O PRO A 2 -66.022 -72.635 -35.746 1.00 0.00 O ATOM 11 CB PRO A 2 -66.499 -70.524 -37.895 1.00 0.00 C ATOM 12 CG PRO A 2 -65.993 -69.238 -37.310 1.00 0.00 C ATOM 13 CD PRO A 2 -66.923 -68.860 -36.159 1.00 0.00 C ATOM 0 HA PRO A 2 -68.487 -71.264 -37.309 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.676 -71.215 -38.076 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.984 -70.347 -38.855 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.970 -69.355 -36.953 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.979 -68.452 -38.065 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.376 -68.401 -35.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.682 -68.144 -36.475 1.00 0.00 H new ATOM 21 N THR A 3 -67.803 -73.522 -36.798 1.00 0.00 N ATOM 22 CA THR A 3 -67.470 -74.889 -36.418 1.00 0.00 C ATOM 23 C THR A 3 -66.656 -75.568 -37.516 1.00 0.00 C ATOM 24 O THR A 3 -66.187 -74.914 -38.447 1.00 0.00 O ATOM 25 CB THR A 3 -68.751 -75.688 -36.162 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.860 -74.865 -36.452 1.00 0.00 O ATOM 27 CG2 THR A 3 -68.817 -76.106 -34.693 1.00 0.00 C ATOM 0 H THR A 3 -68.649 -73.431 -37.360 1.00 0.00 H new ATOM 0 HA THR A 3 -66.874 -74.857 -35.506 1.00 0.00 H new ATOM 0 HB THR A 3 -68.759 -76.578 -36.791 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.688 -75.365 -36.294 1.00 0.00 H new ATOM 0 HG21 THR A 3 -69.730 -76.674 -34.517 1.00 0.00 H new ATOM 0 HG22 THR A 3 -67.953 -76.725 -34.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.815 -75.218 -34.061 1.00 0.00 H new ATOM 34 N THR A 4 -66.494 -76.881 -37.399 1.00 0.00 N ATOM 35 CA THR A 4 -65.734 -77.637 -38.388 1.00 0.00 C ATOM 36 C THR A 4 -66.673 -78.347 -39.357 1.00 0.00 C ATOM 37 O THR A 4 -67.758 -78.787 -38.977 1.00 0.00 O ATOM 38 CB THR A 4 -64.846 -78.668 -37.687 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.658 -79.475 -36.862 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.811 -77.956 -36.816 1.00 0.00 C ATOM 0 H THR A 4 -66.875 -77.441 -36.636 1.00 0.00 H new ATOM 0 HA THR A 4 -65.110 -76.941 -38.949 1.00 0.00 H new ATOM 0 HB THR A 4 -64.334 -79.276 -38.433 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.102 -80.142 -36.408 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.182 -78.695 -36.320 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.191 -77.313 -37.440 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.321 -77.351 -36.066 1.00 0.00 H new ATOM 47 N THR A 5 -66.248 -78.456 -40.612 1.00 0.00 N ATOM 48 CA THR A 5 -67.061 -79.115 -41.629 1.00 0.00 C ATOM 49 C THR A 5 -66.688 -80.589 -41.740 1.00 0.00 C ATOM 50 O THR A 5 -65.553 -80.978 -41.459 1.00 0.00 O ATOM 51 CB THR A 5 -66.858 -78.431 -42.982 1.00 0.00 C ATOM 52 OG1 THR A 5 -65.495 -78.094 -43.118 1.00 0.00 O ATOM 53 CG2 THR A 5 -67.693 -77.151 -43.046 1.00 0.00 C ATOM 0 H THR A 5 -65.353 -78.100 -40.948 1.00 0.00 H new ATOM 0 HA THR A 5 -68.108 -79.039 -41.337 1.00 0.00 H new ATOM 0 HB THR A 5 -67.166 -79.105 -43.782 1.00 0.00 H new ATOM 0 HG1 THR A 5 -65.351 -77.656 -43.983 1.00 0.00 H new ATOM 0 HG21 THR A 5 -67.545 -76.668 -44.012 1.00 0.00 H new ATOM 0 HG22 THR A 5 -68.747 -77.398 -42.922 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.383 -76.474 -42.250 1.00 0.00 H new ATOM 60 N PRO A 6 -67.620 -81.408 -42.144 1.00 0.00 N ATOM 61 CA PRO A 6 -67.404 -82.872 -42.297 1.00 0.00 C ATOM 62 C PRO A 6 -66.082 -83.185 -42.992 1.00 0.00 C ATOM 63 O PRO A 6 -65.851 -82.766 -44.126 1.00 0.00 O ATOM 64 CB PRO A 6 -68.593 -83.350 -43.146 1.00 0.00 C ATOM 65 CG PRO A 6 -69.432 -82.141 -43.443 1.00 0.00 C ATOM 66 CD PRO A 6 -68.985 -81.027 -42.500 1.00 0.00 C ATOM 0 HA PRO A 6 -67.348 -83.372 -41.330 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.246 -83.815 -44.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.174 -84.100 -42.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.309 -81.835 -44.482 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.489 -82.364 -43.299 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.015 -80.052 -42.987 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.626 -80.964 -41.621 1.00 0.00 H new