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 1.139 -2.001 -1.187 1.00 0.00 N ATOM 40 CA ASP A 4 1.502 -0.893 -2.113 1.00 0.00 C ATOM 41 C ASP A 4 2.461 0.095 -1.381 1.00 0.00 C ATOM 42 O ASP A 4 3.421 0.562 -1.994 1.00 0.00 O ATOM 43 CB ASP A 4 0.204 -0.277 -2.716 1.00 0.00 C ATOM 44 CG ASP A 4 0.199 -0.044 -4.232 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.229 0.387 -4.799 1.00 0.00 O ATOM 46 OD2 ASP A 4 -0.852 -0.283 -4.866 1.00 0.00 O ATOM 0 HA ASP A 4 2.068 -1.242 -2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.632 -0.932 -2.468 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.018 0.677 -2.223 1.00 0.00 H new ATOM 51 N THR A 5 2.243 0.484 -0.106 1.00 0.00 N ATOM 52 CA THR A 5 3.292 0.955 0.839 1.00 0.00 C ATOM 53 C THR A 5 3.483 2.503 0.788 1.00 0.00 C ATOM 54 O THR A 5 4.322 2.985 0.020 1.00 0.00 O ATOM 55 CB THR A 5 3.246 0.281 2.260 1.00 0.00 C ATOM 56 OG1 THR A 5 1.998 0.654 2.915 1.00 0.00 O ATOM 57 CG2 THR A 5 3.284 -1.262 2.258 1.00 0.00 C ATOM 0 H THR A 5 1.312 0.481 0.310 1.00 0.00 H new ATOM 0 HA THR A 5 4.244 0.570 0.472 1.00 0.00 H new ATOM 0 HB THR A 5 4.143 0.634 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.957 0.238 3.801 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.248 -1.628 3.284 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.427 -1.646 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.204 -1.603 1.783 1.00 0.00 H new ATOM 64 N GLY A 6 2.672 3.337 1.469 1.00 0.00 N ATOM 65 CA GLY A 6 2.531 4.796 1.222 1.00 0.00 C ATOM 66 C GLY A 6 2.295 5.032 -0.299 1.00 0.00 C ATOM 67 O GLY A 6 2.029 4.064 -1.017 1.00 0.00 O ATOM 0 H GLY A 6 2.077 3.009 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.698 5.197 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.428 5.322 1.550 1.00 0.00 H new ATOM 112 N ASP A 10 -5.958 3.001 -0.922 1.00 0.00 N ATOM 113 CA ASP A 10 -7.207 3.799 -0.754 1.00 0.00 C ATOM 114 C ASP A 10 -6.996 4.880 0.357 1.00 0.00 C ATOM 115 O ASP A 10 -7.755 5.850 0.397 1.00 0.00 O ATOM 116 CB ASP A 10 -8.416 2.841 -0.542 1.00 0.00 C ATOM 117 CG ASP A 10 -9.621 3.040 -1.469 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.038 4.206 -1.655 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.173 2.049 -1.999 1.00 0.00 O ATOM 0 HA ASP A 10 -7.447 4.363 -1.655 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.063 1.816 -0.658 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.757 2.946 0.488 1.00 0.00 H new ATOM 124 N GLY A 11 -5.934 4.833 1.186 1.00 0.00 N ATOM 125 CA GLY A 11 -5.785 5.619 2.440 1.00 0.00 C ATOM 126 C GLY A 11 -6.150 4.737 3.672 1.00 0.00 C ATOM 127 O GLY A 11 -7.342 4.549 3.933 1.00 0.00 O ATOM 0 H GLY A 11 -5.131 4.232 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.761 5.980 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.431 6.497 2.407 1.00 0.00 H new