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= 0.0542 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -65.893 -72.006 -33.526 1.00 0.00 N ATOM 8 CA PRO A 2 -66.486 -72.232 -34.871 1.00 0.00 C ATOM 9 C PRO A 2 -66.907 -73.685 -35.074 1.00 0.00 C ATOM 10 O PRO A 2 -66.436 -74.581 -34.374 1.00 0.00 O ATOM 11 CB PRO A 2 -65.367 -71.848 -35.854 1.00 0.00 C ATOM 12 CG PRO A 2 -64.187 -71.423 -35.029 1.00 0.00 C ATOM 13 CD PRO A 2 -64.681 -71.192 -33.603 1.00 0.00 C ATOM 0 HA PRO A 2 -67.393 -71.645 -35.012 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.107 -72.693 -36.492 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.690 -71.040 -36.510 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.412 -72.189 -35.046 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.745 -70.513 -35.433 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.941 -71.504 -32.866 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.892 -70.139 -33.417 1.00 0.00 H new ATOM 21 N THR A 3 -67.797 -73.910 -36.036 1.00 0.00 N ATOM 22 CA THR A 3 -68.273 -75.258 -36.320 1.00 0.00 C ATOM 23 C THR A 3 -67.454 -75.893 -37.439 1.00 0.00 C ATOM 24 O THR A 3 -66.648 -75.223 -38.087 1.00 0.00 O ATOM 25 CB THR A 3 -69.749 -75.215 -36.728 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.167 -73.868 -36.761 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.593 -75.970 -35.701 1.00 0.00 C ATOM 0 H THR A 3 -68.200 -73.183 -36.627 1.00 0.00 H new ATOM 0 HA THR A 3 -68.161 -75.859 -35.418 1.00 0.00 H new ATOM 0 HB THR A 3 -69.872 -75.678 -37.707 1.00 0.00 H new ATOM 0 HG1 THR A 3 -71.110 -73.825 -37.023 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.642 -75.936 -35.996 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.263 -77.008 -35.651 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.477 -75.505 -34.722 1.00 0.00 H new ATOM 34 N THR A 4 -67.664 -77.186 -37.660 1.00 0.00 N ATOM 35 CA THR A 4 -66.935 -77.900 -38.703 1.00 0.00 C ATOM 36 C THR A 4 -67.867 -78.847 -39.453 1.00 0.00 C ATOM 37 O THR A 4 -69.061 -78.922 -39.159 1.00 0.00 O ATOM 38 CB THR A 4 -65.784 -78.697 -38.086 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.307 -79.545 -37.086 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.778 -77.741 -37.445 1.00 0.00 C ATOM 0 H THR A 4 -68.327 -77.758 -37.136 1.00 0.00 H new ATOM 0 HA THR A 4 -66.534 -77.169 -39.405 1.00 0.00 H new ATOM 0 HB THR A 4 -65.287 -79.281 -38.861 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.579 -80.063 -36.683 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.960 -78.313 -37.007 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.383 -77.066 -38.204 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.273 -77.161 -36.666 1.00 0.00 H new ATOM 47 N THR A 5 -67.314 -79.570 -40.421 1.00 0.00 N ATOM 48 CA THR A 5 -68.106 -80.511 -41.207 1.00 0.00 C ATOM 49 C THR A 5 -67.265 -81.719 -41.602 1.00 0.00 C ATOM 50 O THR A 5 -66.040 -81.636 -41.692 1.00 0.00 O ATOM 51 CB THR A 5 -68.637 -79.821 -42.466 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.718 -78.824 -42.855 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.985 -79.162 -42.168 1.00 0.00 C ATOM 0 H THR A 5 -66.328 -79.524 -40.679 1.00 0.00 H new ATOM 0 HA THR A 5 -68.944 -80.850 -40.598 1.00 0.00 H new ATOM 0 HB THR A 5 -68.763 -80.557 -43.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 -68.045 -78.375 -43.662 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.358 -78.673 -43.068 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.698 -79.921 -41.846 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.861 -78.422 -41.377 1.00 0.00 H new ATOM 60 N PRO A 6 -67.902 -82.833 -41.837 1.00 0.00 N ATOM 61 CA PRO A 6 -67.216 -84.094 -42.227 1.00 0.00 C ATOM 62 C PRO A 6 -66.145 -83.857 -43.289 1.00 0.00 C ATOM 63 O PRO A 6 -66.393 -84.025 -44.484 1.00 0.00 O ATOM 64 CB PRO A 6 -68.339 -84.990 -42.776 1.00 0.00 C ATOM 65 CG PRO A 6 -69.613 -84.203 -42.678 1.00 0.00 C ATOM 66 CD PRO A 6 -69.351 -83.014 -41.757 1.00 0.00 C ATOM 0 HA PRO A 6 -66.693 -84.543 -41.383 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.138 -85.271 -43.810 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.411 -85.914 -42.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.929 -83.862 -43.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.417 -84.824 -42.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.886 -82.124 -42.089 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.674 -83.218 -40.736 1.00 0.00 H new