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 -22:sc= 0.135 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 19:sc= 0.169 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.272 -19.600 7.937 1.00 0.00 N ATOM 36 CA THR A 4 3.131 -18.229 7.454 1.00 0.00 C ATOM 37 C THR A 4 4.348 -17.404 7.887 1.00 0.00 C ATOM 38 O THR A 4 5.198 -17.882 8.637 1.00 0.00 O ATOM 39 CB THR A 4 1.827 -17.613 7.989 1.00 0.00 C ATOM 40 OG1 THR A 4 1.855 -17.679 9.398 1.00 0.00 O ATOM 41 CG2 THR A 4 0.612 -18.415 7.502 1.00 0.00 C ATOM 0 HA THR A 4 3.082 -18.229 6.365 1.00 0.00 H new ATOM 0 HB THR A 4 1.746 -16.585 7.635 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.479 -18.380 9.680 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.301 -17.964 7.891 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.585 -18.408 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.689 -19.443 7.857 1.00 0.00 H new ATOM 48 N THR A 5 4.440 -16.179 7.372 1.00 0.00 N ATOM 49 CA THR A 5 5.567 -15.294 7.681 1.00 0.00 C ATOM 50 C THR A 5 5.054 -13.897 8.012 1.00 0.00 C ATOM 51 O THR A 5 4.122 -13.405 7.377 1.00 0.00 O ATOM 52 CB THR A 5 6.541 -15.189 6.500 1.00 0.00 C ATOM 53 OG1 THR A 5 5.889 -14.579 5.411 1.00 0.00 O ATOM 54 CG2 THR A 5 6.988 -16.590 6.081 1.00 0.00 C ATOM 0 H THR A 5 3.749 -15.775 6.739 1.00 0.00 H new ATOM 0 HA THR A 5 6.093 -15.720 8.535 1.00 0.00 H new ATOM 0 HB THR A 5 7.406 -14.597 6.798 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.509 -14.509 4.656 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.680 -16.515 5.242 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.485 -17.079 6.919 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.118 -17.176 5.783 1.00 0.00 H new ATOM 61 N THR A 6 5.666 -13.260 9.003 1.00 0.00 N ATOM 62 CA THR A 6 5.252 -11.918 9.394 1.00 0.00 C ATOM 63 C THR A 6 6.244 -10.876 8.885 1.00 0.00 C ATOM 64 O THR A 6 7.455 -11.041 9.021 1.00 0.00 O ATOM 65 CB THR A 6 5.158 -11.833 10.919 1.00 0.00 C ATOM 66 OG1 THR A 6 6.437 -12.073 11.464 1.00 0.00 O ATOM 67 CG2 THR A 6 4.191 -12.896 11.442 1.00 0.00 C ATOM 0 H THR A 6 6.440 -13.644 9.544 1.00 0.00 H new ATOM 0 HA THR A 6 4.276 -11.714 8.953 1.00 0.00 H new ATOM 0 HB THR A 6 4.798 -10.845 11.207 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.118 -11.942 10.771 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.130 -12.829 12.528 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.203 -12.732 11.012 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.550 -13.885 11.159 1.00 0.00 H new ATOM 74 N THR A 7 5.721 -9.803 8.301 1.00 0.00 N ATOM 75 CA THR A 7 6.573 -8.741 7.778 1.00 0.00 C ATOM 76 C THR A 7 6.616 -7.565 8.748 1.00 0.00 C ATOM 77 O THR A 7 5.582 -7.127 9.252 1.00 0.00 O ATOM 78 CB THR A 7 6.043 -8.267 6.422 1.00 0.00 C ATOM 79 OG1 THR A 7 4.804 -7.622 6.623 1.00 0.00 O ATOM 80 CG2 THR A 7 5.833 -9.466 5.498 1.00 0.00 C ATOM 0 H THR A 7 4.721 -9.646 8.178 1.00 0.00 H new ATOM 0 HA THR A 7 7.582 -9.135 7.656 1.00 0.00 H new ATOM 0 HB THR A 7 6.761 -7.584 5.968 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.453 -7.311 5.762 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.456 -9.122 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.781 -9.984 5.352 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.112 -10.149 5.947 1.00 0.00 H new