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 0.515 -1.102 -1.674 1.00 0.00 N ATOM 40 CA ASP A 4 1.716 -0.701 -2.454 1.00 0.00 C ATOM 41 C ASP A 4 2.913 -0.467 -1.483 1.00 0.00 C ATOM 42 O ASP A 4 3.917 -1.174 -1.597 1.00 0.00 O ATOM 43 CB ASP A 4 1.351 0.489 -3.394 1.00 0.00 C ATOM 44 CG ASP A 4 1.837 0.388 -4.844 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.134 -0.199 -5.698 1.00 0.00 O ATOM 46 OD2 ASP A 4 2.932 0.917 -5.142 1.00 0.00 O ATOM 0 HA ASP A 4 2.053 -1.492 -3.124 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.266 0.596 -3.404 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.757 1.403 -2.961 1.00 0.00 H new ATOM 51 N THR A 5 2.926 0.547 -0.595 1.00 0.00 N ATOM 52 CA THR A 5 4.140 1.139 0.030 1.00 0.00 C ATOM 53 C THR A 5 4.257 2.673 -0.228 1.00 0.00 C ATOM 54 O THR A 5 4.655 3.062 -1.329 1.00 0.00 O ATOM 55 CB THR A 5 4.428 0.626 1.486 1.00 0.00 C ATOM 56 OG1 THR A 5 3.178 0.642 2.239 1.00 0.00 O ATOM 57 CG2 THR A 5 4.944 -0.823 1.585 1.00 0.00 C ATOM 0 H THR A 5 2.067 0.996 -0.278 1.00 0.00 H new ATOM 0 HA THR A 5 5.004 0.738 -0.500 1.00 0.00 H new ATOM 0 HB THR A 5 5.204 1.289 1.868 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.341 0.322 3.151 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.111 -1.079 2.631 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.205 -1.502 1.159 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.881 -0.914 1.035 1.00 0.00 H new ATOM 64 N GLY A 6 3.883 3.585 0.693 1.00 0.00 N ATOM 65 CA GLY A 6 4.188 5.038 0.645 1.00 0.00 C ATOM 66 C GLY A 6 2.937 5.796 0.106 1.00 0.00 C ATOM 67 O GLY A 6 1.819 5.320 0.333 1.00 0.00 O ATOM 0 H GLY A 6 3.343 3.327 1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.451 5.402 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.048 5.222 0.001 1.00 0.00 H new ATOM 112 N ASP A 10 -5.494 1.831 -1.394 1.00 0.00 N ATOM 113 CA ASP A 10 -6.971 1.752 -1.574 1.00 0.00 C ATOM 114 C ASP A 10 -7.683 2.514 -0.412 1.00 0.00 C ATOM 115 O ASP A 10 -8.914 2.574 -0.403 1.00 0.00 O ATOM 116 CB ASP A 10 -7.392 0.267 -1.771 1.00 0.00 C ATOM 117 CG ASP A 10 -8.141 -0.071 -3.067 1.00 0.00 C ATOM 118 OD1 ASP A 10 -7.471 -0.292 -4.100 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.392 -0.123 -3.067 1.00 0.00 O ATOM 0 HA ASP A 10 -7.296 2.260 -2.482 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.495 -0.350 -1.726 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.021 -0.023 -0.929 1.00 0.00 H new ATOM 124 N GLY A 11 -6.988 3.036 0.623 1.00 0.00 N ATOM 125 CA GLY A 11 -7.541 3.988 1.625 1.00 0.00 C ATOM 126 C GLY A 11 -6.421 4.480 2.591 1.00 0.00 C ATOM 127 O GLY A 11 -6.730 4.827 3.733 1.00 0.00 O ATOM 0 H GLY A 11 -6.009 2.806 0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.990 4.841 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.334 3.504 2.195 1.00 0.00 H new