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 0.430 -1.766 -0.702 1.00 0.00 N ATOM 40 CA ASP A 4 0.994 -0.670 -1.536 1.00 0.00 C ATOM 41 C ASP A 4 2.247 -0.065 -0.833 1.00 0.00 C ATOM 42 O ASP A 4 3.232 0.218 -1.525 1.00 0.00 O ATOM 43 CB ASP A 4 -0.139 0.334 -1.909 1.00 0.00 C ATOM 44 CG ASP A 4 -0.210 0.759 -3.382 1.00 0.00 C ATOM 45 OD1 ASP A 4 0.585 1.621 -3.819 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.059 0.207 -4.117 1.00 0.00 O ATOM 0 HA ASP A 4 1.368 -1.036 -2.492 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.095 -0.111 -1.634 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.018 1.229 -1.300 1.00 0.00 H new ATOM 51 N THR A 5 2.263 0.277 0.475 1.00 0.00 N ATOM 52 CA THR A 5 3.504 0.546 1.258 1.00 0.00 C ATOM 53 C THR A 5 4.092 1.960 0.958 1.00 0.00 C ATOM 54 O THR A 5 5.222 2.076 0.472 1.00 0.00 O ATOM 55 CB THR A 5 3.462 0.093 2.766 1.00 0.00 C ATOM 56 OG1 THR A 5 2.288 0.657 3.418 1.00 0.00 O ATOM 57 CG2 THR A 5 3.372 -1.431 2.986 1.00 0.00 C ATOM 0 H THR A 5 1.411 0.377 1.027 1.00 0.00 H new ATOM 0 HA THR A 5 4.260 -0.142 0.881 1.00 0.00 H new ATOM 0 HB THR A 5 4.406 0.446 3.180 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.265 0.371 4.355 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.349 -1.644 4.055 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.464 -1.813 2.520 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.240 -1.915 2.539 1.00 0.00 H new ATOM 64 N GLY A 6 3.434 3.084 1.321 1.00 0.00 N ATOM 65 CA GLY A 6 3.682 4.437 0.760 1.00 0.00 C ATOM 66 C GLY A 6 2.405 4.919 0.011 1.00 0.00 C ATOM 67 O GLY A 6 1.303 4.511 0.388 1.00 0.00 O ATOM 0 H GLY A 6 2.699 3.078 2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.936 5.134 1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.531 4.411 0.077 1.00 0.00 H new ATOM 112 N ASP A 10 -6.075 2.436 -1.362 1.00 0.00 N ATOM 113 CA ASP A 10 -7.428 2.757 -0.825 1.00 0.00 C ATOM 114 C ASP A 10 -7.292 3.440 0.574 1.00 0.00 C ATOM 115 O ASP A 10 -8.257 4.055 1.035 1.00 0.00 O ATOM 116 CB ASP A 10 -8.323 1.484 -0.874 1.00 0.00 C ATOM 117 CG ASP A 10 -9.554 1.542 -1.788 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.630 1.958 -1.303 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.465 1.169 -2.978 1.00 0.00 O ATOM 0 HA ASP A 10 -7.945 3.490 -1.444 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.704 0.645 -1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.661 1.267 0.139 1.00 0.00 H new ATOM 124 N GLY A 11 -6.113 3.471 1.229 1.00 0.00 N ATOM 125 CA GLY A 11 -5.934 3.801 2.669 1.00 0.00 C ATOM 126 C GLY A 11 -4.940 4.994 2.823 1.00 0.00 C ATOM 127 O GLY A 11 -5.331 6.028 3.367 1.00 0.00 O ATOM 0 H GLY A 11 -5.230 3.262 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.895 4.058 3.114 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.557 2.931 3.206 1.00 0.00 H new