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 -30:sc= 0.195 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 20:sc= 0.232 USER MOD Single : A 7 THR OG1 : rot 30:sc= 0.538! USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 3.337 -19.222 7.825 1.00 0.00 N ATOM 36 CA THR A 4 3.286 -17.898 7.216 1.00 0.00 C ATOM 37 C THR A 4 4.464 -17.048 7.682 1.00 0.00 C ATOM 38 O THR A 4 4.896 -17.146 8.830 1.00 0.00 O ATOM 39 CB THR A 4 1.974 -17.202 7.585 1.00 0.00 C ATOM 40 OG1 THR A 4 1.860 -17.173 8.990 1.00 0.00 O ATOM 41 CG2 THR A 4 0.792 -17.985 7.009 1.00 0.00 C ATOM 0 HA THR A 4 3.342 -18.015 6.134 1.00 0.00 H new ATOM 0 HB THR A 4 1.970 -16.190 7.180 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.309 -17.956 9.371 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.140 -17.485 7.275 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.881 -18.033 5.924 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.791 -18.995 7.418 1.00 0.00 H new ATOM 48 N THR A 5 4.978 -16.214 6.783 1.00 0.00 N ATOM 49 CA THR A 5 6.107 -15.352 7.114 1.00 0.00 C ATOM 50 C THR A 5 5.643 -13.911 7.298 1.00 0.00 C ATOM 51 O THR A 5 4.781 -13.427 6.565 1.00 0.00 O ATOM 52 CB THR A 5 7.157 -15.415 6.003 1.00 0.00 C ATOM 53 OG1 THR A 5 6.555 -15.013 4.792 1.00 0.00 O ATOM 54 CG2 THR A 5 7.664 -16.850 5.849 1.00 0.00 C ATOM 0 H THR A 5 4.634 -16.117 5.828 1.00 0.00 H new ATOM 0 HA THR A 5 6.547 -15.703 8.048 1.00 0.00 H new ATOM 0 HB THR A 5 7.993 -14.761 6.252 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.217 -15.047 4.070 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.411 -16.889 5.057 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.112 -17.180 6.786 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.831 -17.505 5.594 1.00 0.00 H new ATOM 61 N THR A 6 6.222 -13.228 8.281 1.00 0.00 N ATOM 62 CA THR A 6 5.862 -11.843 8.552 1.00 0.00 C ATOM 63 C THR A 6 6.945 -10.896 8.043 1.00 0.00 C ATOM 64 O THR A 6 8.127 -11.079 8.334 1.00 0.00 O ATOM 65 CB THR A 6 5.668 -11.637 10.056 1.00 0.00 C ATOM 66 OG1 THR A 6 6.895 -11.886 10.707 1.00 0.00 O ATOM 67 CG2 THR A 6 4.621 -12.620 10.584 1.00 0.00 C ATOM 0 H THR A 6 6.938 -13.609 8.899 1.00 0.00 H new ATOM 0 HA THR A 6 4.930 -11.623 8.032 1.00 0.00 H new ATOM 0 HB THR A 6 5.334 -10.617 10.245 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.629 -11.812 10.062 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.487 -12.469 11.655 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.673 -12.452 10.073 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.956 -13.641 10.401 1.00 0.00 H new ATOM 74 N THR A 7 6.534 -9.889 7.282 1.00 0.00 N ATOM 75 CA THR A 7 7.479 -8.920 6.737 1.00 0.00 C ATOM 76 C THR A 7 7.465 -7.636 7.560 1.00 0.00 C ATOM 77 O THR A 7 6.415 -7.022 7.752 1.00 0.00 O ATOM 78 CB THR A 7 7.121 -8.601 5.284 1.00 0.00 C ATOM 79 OG1 THR A 7 5.858 -7.970 5.259 1.00 0.00 O ATOM 80 CG2 THR A 7 7.041 -9.895 4.472 1.00 0.00 C ATOM 0 H THR A 7 5.560 -9.722 7.029 1.00 0.00 H new ATOM 0 HA THR A 7 8.478 -9.353 6.778 1.00 0.00 H new ATOM 0 HB THR A 7 7.884 -7.951 4.855 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.724 -7.472 6.093 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.786 -9.661 3.439 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.005 -10.403 4.502 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.275 -10.544 4.897 1.00 0.00 H new