USER MOD reduce.3.24.130724 H: found=0, std=0, add=27, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 24 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 4 THR OG1 : rot -29:sc= 0.104 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.220 -19.946 8.002 1.00 0.00 N ATOM 36 CA THR A 4 3.077 -18.592 7.479 1.00 0.00 C ATOM 37 C THR A 4 4.251 -17.721 7.916 1.00 0.00 C ATOM 38 O THR A 4 5.018 -18.097 8.803 1.00 0.00 O ATOM 39 CB THR A 4 1.768 -17.975 7.977 1.00 0.00 C ATOM 40 OG1 THR A 4 1.798 -17.933 9.387 1.00 0.00 O ATOM 41 CG2 THR A 4 0.586 -18.839 7.534 1.00 0.00 C ATOM 0 HA THR A 4 3.063 -18.643 6.390 1.00 0.00 H new ATOM 0 HB THR A 4 1.657 -16.972 7.566 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.352 -18.668 9.724 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.343 -18.395 7.891 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.566 -18.897 6.446 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.692 -19.841 7.949 1.00 0.00 H new ATOM 48 N THR A 5 4.383 -16.557 7.289 1.00 0.00 N ATOM 49 CA THR A 5 5.468 -15.641 7.622 1.00 0.00 C ATOM 50 C THR A 5 4.942 -14.216 7.760 1.00 0.00 C ATOM 51 O THR A 5 4.062 -13.793 7.010 1.00 0.00 O ATOM 52 CB THR A 5 6.544 -15.687 6.534 1.00 0.00 C ATOM 53 OG1 THR A 5 6.002 -15.161 5.342 1.00 0.00 O ATOM 54 CG2 THR A 5 6.969 -17.135 6.286 1.00 0.00 C ATOM 0 H THR A 5 3.758 -16.227 6.553 1.00 0.00 H new ATOM 0 HA THR A 5 5.901 -15.951 8.573 1.00 0.00 H new ATOM 0 HB THR A 5 7.409 -15.105 6.851 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.682 -15.183 4.636 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.735 -17.162 5.511 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.370 -17.559 7.207 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.106 -17.717 5.964 1.00 0.00 H new ATOM 61 N THR A 6 5.487 -13.480 8.723 1.00 0.00 N ATOM 62 CA THR A 6 5.065 -12.102 8.950 1.00 0.00 C ATOM 63 C THR A 6 6.105 -11.127 8.407 1.00 0.00 C ATOM 64 O THR A 6 7.291 -11.449 8.329 1.00 0.00 O ATOM 65 CB THR A 6 4.865 -11.857 10.447 1.00 0.00 C ATOM 66 OG1 THR A 6 6.120 -11.928 11.087 1.00 0.00 O ATOM 67 CG2 THR A 6 3.952 -12.935 11.031 1.00 0.00 C ATOM 0 H THR A 6 6.216 -13.811 9.355 1.00 0.00 H new ATOM 0 HA THR A 6 4.123 -11.939 8.427 1.00 0.00 H new ATOM 0 HB THR A 6 4.412 -10.877 10.600 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.007 -11.771 12.048 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.813 -12.756 12.097 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.985 -12.904 10.529 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.406 -13.915 10.884 1.00 0.00 H new ATOM 74 N THR A 7 5.652 -9.935 8.033 1.00 0.00 N ATOM 75 CA THR A 7 6.553 -8.920 7.499 1.00 0.00 C ATOM 76 C THR A 7 6.895 -7.890 8.570 1.00 0.00 C ATOM 77 O THR A 7 6.052 -7.530 9.392 1.00 0.00 O ATOM 78 CB THR A 7 5.901 -8.220 6.304 1.00 0.00 C ATOM 79 OG1 THR A 7 4.729 -7.571 6.747 1.00 0.00 O ATOM 80 CG2 THR A 7 5.523 -9.252 5.241 1.00 0.00 C ATOM 0 H THR A 7 4.674 -9.649 8.089 1.00 0.00 H new ATOM 0 HA THR A 7 7.472 -9.410 7.176 1.00 0.00 H new ATOM 0 HB THR A 7 6.599 -7.500 5.876 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.301 -7.116 5.991 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.059 -8.748 4.393 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.419 -9.775 4.907 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.821 -9.970 5.664 1.00 0.00 H new