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 -26:sc= 0.0432 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 3.392 -19.986 7.949 1.00 0.00 N ATOM 36 CA THR A 4 3.058 -18.599 7.645 1.00 0.00 C ATOM 37 C THR A 4 4.201 -17.672 8.047 1.00 0.00 C ATOM 38 O THR A 4 4.817 -17.850 9.098 1.00 0.00 O ATOM 39 CB THR A 4 1.783 -18.193 8.387 1.00 0.00 C ATOM 40 OG1 THR A 4 2.038 -18.234 9.774 1.00 0.00 O ATOM 41 CG2 THR A 4 0.658 -19.176 8.061 1.00 0.00 C ATOM 0 HA THR A 4 2.895 -18.512 6.571 1.00 0.00 H new ATOM 0 HB THR A 4 1.485 -17.190 8.082 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.755 -18.877 9.956 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.247 -18.882 8.592 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.468 -19.168 6.988 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.951 -20.179 8.370 1.00 0.00 H new ATOM 48 N THR A 5 4.478 -16.682 7.205 1.00 0.00 N ATOM 49 CA THR A 5 5.550 -15.733 7.482 1.00 0.00 C ATOM 50 C THR A 5 4.975 -14.388 7.916 1.00 0.00 C ATOM 51 O THR A 5 3.778 -14.140 7.775 1.00 0.00 O ATOM 52 CB THR A 5 6.415 -15.542 6.235 1.00 0.00 C ATOM 53 OG1 THR A 5 5.634 -14.929 5.235 1.00 0.00 O ATOM 54 CG2 THR A 5 6.895 -16.902 5.724 1.00 0.00 C ATOM 0 H THR A 5 3.979 -16.516 6.331 1.00 0.00 H new ATOM 0 HA THR A 5 6.163 -16.132 8.290 1.00 0.00 H new ATOM 0 HB THR A 5 7.278 -14.922 6.479 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.177 -14.799 4.430 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.511 -16.760 4.836 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.483 -17.395 6.498 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.034 -17.521 5.473 1.00 0.00 H new ATOM 61 N THR A 6 5.836 -13.525 8.444 1.00 0.00 N ATOM 62 CA THR A 6 5.403 -12.207 8.895 1.00 0.00 C ATOM 63 C THR A 6 6.377 -11.133 8.424 1.00 0.00 C ATOM 64 O THR A 6 7.496 -11.434 8.010 1.00 0.00 O ATOM 65 CB THR A 6 5.310 -12.182 10.423 1.00 0.00 C ATOM 66 OG1 THR A 6 6.617 -12.198 10.954 1.00 0.00 O ATOM 67 CG2 THR A 6 4.560 -13.420 10.918 1.00 0.00 C ATOM 0 H THR A 6 6.831 -13.712 8.570 1.00 0.00 H new ATOM 0 HA THR A 6 4.421 -12.002 8.469 1.00 0.00 H new ATOM 0 HB THR A 6 4.778 -11.286 10.742 1.00 0.00 H new ATOM 0 HG1 THR A 6 6.573 -12.181 11.933 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.497 -13.396 12.006 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.555 -13.429 10.497 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.093 -14.318 10.605 1.00 0.00 H new ATOM 74 N THR A 7 5.944 -9.878 8.492 1.00 0.00 N ATOM 75 CA THR A 7 6.787 -8.766 8.069 1.00 0.00 C ATOM 76 C THR A 7 6.652 -7.594 9.035 1.00 0.00 C ATOM 77 O THR A 7 5.782 -7.593 9.907 1.00 0.00 O ATOM 78 CB THR A 7 6.393 -8.317 6.660 1.00 0.00 C ATOM 79 OG1 THR A 7 5.095 -7.765 6.709 1.00 0.00 O ATOM 80 CG2 THR A 7 6.382 -9.520 5.716 1.00 0.00 C ATOM 0 H THR A 7 5.022 -9.607 8.833 1.00 0.00 H new ATOM 0 HA THR A 7 7.824 -9.102 8.066 1.00 0.00 H new ATOM 0 HB THR A 7 7.110 -7.580 6.298 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.830 -7.471 5.812 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.101 -9.194 4.715 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.375 -9.968 5.686 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.662 -10.256 6.073 1.00 0.00 H new