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 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0592 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -67.065 -70.861 -34.439 1.00 0.00 N ATOM 8 CA PRO A 2 -66.892 -71.654 -35.686 1.00 0.00 C ATOM 9 C PRO A 2 -67.387 -73.089 -35.526 1.00 0.00 C ATOM 10 O PRO A 2 -67.683 -73.533 -34.417 1.00 0.00 O ATOM 11 CB PRO A 2 -65.378 -71.625 -35.950 1.00 0.00 C ATOM 12 CG PRO A 2 -64.754 -70.824 -34.846 1.00 0.00 C ATOM 13 CD PRO A 2 -65.876 -70.070 -34.136 1.00 0.00 C ATOM 0 HA PRO A 2 -67.473 -71.239 -36.510 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.971 -72.636 -35.970 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.164 -71.176 -36.920 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.229 -71.476 -34.148 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.018 -70.127 -35.247 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.700 -70.006 -33.062 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.969 -69.049 -34.505 1.00 0.00 H new ATOM 21 N THR A 3 -67.474 -73.807 -36.640 1.00 0.00 N ATOM 22 CA THR A 3 -67.934 -75.190 -36.612 1.00 0.00 C ATOM 23 C THR A 3 -67.223 -76.014 -37.680 1.00 0.00 C ATOM 24 O THR A 3 -67.069 -75.572 -38.818 1.00 0.00 O ATOM 25 CB THR A 3 -69.446 -75.243 -36.846 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.907 -73.935 -37.108 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.147 -75.773 -35.594 1.00 0.00 C ATOM 0 H THR A 3 -67.234 -73.457 -37.568 1.00 0.00 H new ATOM 0 HA THR A 3 -67.703 -75.609 -35.633 1.00 0.00 H new ATOM 0 HB THR A 3 -69.663 -75.901 -37.687 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.875 -73.954 -37.262 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.223 -75.808 -35.767 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.782 -76.775 -35.370 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.936 -75.113 -34.752 1.00 0.00 H new ATOM 34 N THR A 4 -66.793 -77.215 -37.306 1.00 0.00 N ATOM 35 CA THR A 4 -66.099 -78.092 -38.242 1.00 0.00 C ATOM 36 C THR A 4 -67.045 -79.166 -38.771 1.00 0.00 C ATOM 37 O THR A 4 -67.879 -79.690 -38.032 1.00 0.00 O ATOM 38 CB THR A 4 -64.906 -78.756 -37.550 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.370 -79.428 -36.400 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.895 -77.690 -37.124 1.00 0.00 C ATOM 0 H THR A 4 -66.912 -77.601 -36.369 1.00 0.00 H new ATOM 0 HA THR A 4 -65.744 -77.491 -39.079 1.00 0.00 H new ATOM 0 HB THR A 4 -64.428 -79.455 -38.236 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.616 -79.860 -35.947 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.048 -78.168 -36.632 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.546 -77.148 -38.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.370 -76.993 -36.433 1.00 0.00 H new ATOM 47 N THR A 5 -66.909 -79.489 -40.052 1.00 0.00 N ATOM 48 CA THR A 5 -67.758 -80.502 -40.669 1.00 0.00 C ATOM 49 C THR A 5 -67.083 -81.869 -40.619 1.00 0.00 C ATOM 50 O THR A 5 -65.882 -81.972 -40.370 1.00 0.00 O ATOM 51 CB THR A 5 -68.047 -80.127 -42.124 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.010 -79.291 -42.589 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.371 -79.366 -42.209 1.00 0.00 C ATOM 0 H THR A 5 -66.224 -79.068 -40.680 1.00 0.00 H new ATOM 0 HA THR A 5 -68.695 -80.551 -40.114 1.00 0.00 H new ATOM 0 HB THR A 5 -68.109 -81.031 -42.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 -67.182 -79.044 -43.522 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.572 -79.101 -43.247 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.177 -79.995 -41.832 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.308 -78.458 -41.609 1.00 0.00 H new ATOM 60 N PRO A 6 -67.834 -82.909 -40.851 1.00 0.00 N ATOM 61 CA PRO A 6 -67.315 -84.304 -40.839 1.00 0.00 C ATOM 62 C PRO A 6 -66.509 -84.624 -42.096 1.00 0.00 C ATOM 63 O PRO A 6 -66.685 -85.678 -42.707 1.00 0.00 O ATOM 64 CB PRO A 6 -68.575 -85.182 -40.761 1.00 0.00 C ATOM 65 CG PRO A 6 -69.754 -84.255 -40.728 1.00 0.00 C ATOM 66 CD PRO A 6 -69.265 -82.872 -41.151 1.00 0.00 C ATOM 0 HA PRO A 6 -66.632 -84.471 -40.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.633 -85.850 -41.620 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.553 -85.810 -39.870 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.537 -84.607 -41.400 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.185 -84.219 -39.728 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.448 -82.688 -42.210 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.771 -82.081 -40.597 1.00 0.00 H new