USER MOD reduce.3.24.130724 H: found=0, std=0, add=19, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 20 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 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 -0.127 -2.001 -1.095 1.00 0.00 N ATOM 40 CA ASP A 4 0.244 -0.969 -2.101 1.00 0.00 C ATOM 41 C ASP A 4 1.586 -0.293 -1.682 1.00 0.00 C ATOM 42 O ASP A 4 2.487 -0.207 -2.521 1.00 0.00 O ATOM 43 CB ASP A 4 -0.966 -0.016 -2.339 1.00 0.00 C ATOM 44 CG ASP A 4 -1.279 0.327 -3.803 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.308 -0.581 -4.662 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.496 1.524 -4.097 1.00 0.00 O ATOM 0 HA ASP A 4 0.448 -1.403 -3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.852 -0.470 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.781 0.914 -1.801 1.00 0.00 H new ATOM 51 N THR A 5 1.771 0.245 -0.458 1.00 0.00 N ATOM 52 CA THR A 5 3.011 0.934 -0.001 1.00 0.00 C ATOM 53 C THR A 5 2.900 2.485 -0.116 1.00 0.00 C ATOM 54 O THR A 5 3.085 3.007 -1.223 1.00 0.00 O ATOM 55 CB THR A 5 3.637 0.341 1.314 1.00 0.00 C ATOM 56 OG1 THR A 5 2.641 0.397 2.376 1.00 0.00 O ATOM 57 CG2 THR A 5 4.073 -1.136 1.228 1.00 0.00 C ATOM 0 H THR A 5 1.049 0.215 0.262 1.00 0.00 H new ATOM 0 HA THR A 5 3.800 0.691 -0.713 1.00 0.00 H new ATOM 0 HB THR A 5 4.526 0.944 1.496 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.021 0.028 3.201 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.491 -1.448 2.185 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.210 -1.757 0.989 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.827 -1.248 0.449 1.00 0.00 H new ATOM 64 N GLY A 6 2.586 3.280 0.928 1.00 0.00 N ATOM 65 CA GLY A 6 2.796 4.751 0.969 1.00 0.00 C ATOM 66 C GLY A 6 2.031 5.398 -0.227 1.00 0.00 C ATOM 67 O GLY A 6 1.068 4.790 -0.703 1.00 0.00 O ATOM 0 H GLY A 6 2.171 2.915 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.435 5.158 1.913 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.859 4.983 0.908 1.00 0.00 H new ATOM 112 N ASP A 10 -6.096 4.594 -1.805 1.00 0.00 N ATOM 113 CA ASP A 10 -7.537 4.607 -1.431 1.00 0.00 C ATOM 114 C ASP A 10 -7.710 4.557 0.128 1.00 0.00 C ATOM 115 O ASP A 10 -8.709 5.065 0.637 1.00 0.00 O ATOM 116 CB ASP A 10 -8.267 3.479 -2.219 1.00 0.00 C ATOM 117 CG ASP A 10 -9.769 3.648 -2.464 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.450 4.373 -1.702 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.282 3.061 -3.445 1.00 0.00 O ATOM 0 HA ASP A 10 -8.013 5.544 -1.720 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.778 3.374 -3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.117 2.542 -1.683 1.00 0.00 H new ATOM 124 N GLY A 11 -6.721 4.077 0.909 1.00 0.00 N ATOM 125 CA GLY A 11 -6.539 4.338 2.360 1.00 0.00 C ATOM 126 C GLY A 11 -5.134 4.967 2.616 1.00 0.00 C ATOM 127 O GLY A 11 -4.918 6.110 2.208 1.00 0.00 O ATOM 0 H GLY A 11 -5.993 3.470 0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.319 5.011 2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.638 3.408 2.921 1.00 0.00 H new