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 0.481 -2.293 -0.559 1.00 0.00 N ATOM 40 CA ASP A 4 0.694 -1.183 -1.527 1.00 0.00 C ATOM 41 C ASP A 4 1.985 -0.401 -1.136 1.00 0.00 C ATOM 42 O ASP A 4 2.774 -0.065 -2.022 1.00 0.00 O ATOM 43 CB ASP A 4 -0.614 -0.343 -1.645 1.00 0.00 C ATOM 44 CG ASP A 4 -1.128 -0.077 -3.067 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.315 0.176 -3.985 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.361 -0.126 -3.269 1.00 0.00 O ATOM 0 HA ASP A 4 0.883 -1.544 -2.538 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.399 -0.854 -1.088 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.449 0.617 -1.156 1.00 0.00 H new ATOM 51 N THR A 5 2.264 -0.078 0.147 1.00 0.00 N ATOM 52 CA THR A 5 3.634 0.135 0.693 1.00 0.00 C ATOM 53 C THR A 5 4.227 1.518 0.275 1.00 0.00 C ATOM 54 O THR A 5 5.265 1.576 -0.392 1.00 0.00 O ATOM 55 CB THR A 5 3.827 -0.306 2.191 1.00 0.00 C ATOM 56 OG1 THR A 5 2.667 0.118 2.967 1.00 0.00 O ATOM 57 CG2 THR A 5 3.952 -1.828 2.415 1.00 0.00 C ATOM 0 H THR A 5 1.534 0.045 0.849 1.00 0.00 H new ATOM 0 HA THR A 5 4.284 -0.586 0.197 1.00 0.00 H new ATOM 0 HB THR A 5 4.764 0.159 2.499 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.781 -0.156 3.901 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.082 -2.030 3.478 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.049 -2.324 2.059 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.814 -2.207 1.866 1.00 0.00 H new ATOM 64 N GLY A 6 3.666 2.674 0.692 1.00 0.00 N ATOM 65 CA GLY A 6 3.984 4.024 0.157 1.00 0.00 C ATOM 66 C GLY A 6 2.654 4.758 -0.185 1.00 0.00 C ATOM 67 O GLY A 6 1.589 4.274 0.208 1.00 0.00 O ATOM 0 H GLY A 6 2.961 2.699 1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.552 4.596 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.607 3.939 -0.733 1.00 0.00 H new ATOM 112 N ASP A 10 -6.884 3.513 -1.293 1.00 0.00 N ATOM 113 CA ASP A 10 -8.295 3.931 -1.053 1.00 0.00 C ATOM 114 C ASP A 10 -8.368 4.818 0.229 1.00 0.00 C ATOM 115 O ASP A 10 -9.449 5.315 0.551 1.00 0.00 O ATOM 116 CB ASP A 10 -9.218 2.676 -1.067 1.00 0.00 C ATOM 117 CG ASP A 10 -10.262 2.602 -2.188 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.568 3.659 -2.784 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.775 1.501 -2.490 1.00 0.00 O ATOM 0 HA ASP A 10 -8.672 4.567 -1.854 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.587 1.790 -1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.740 2.627 -0.112 1.00 0.00 H new ATOM 124 N GLY A 11 -7.279 5.046 0.993 1.00 0.00 N ATOM 125 CA GLY A 11 -7.253 5.871 2.231 1.00 0.00 C ATOM 126 C GLY A 11 -5.846 6.519 2.413 1.00 0.00 C ATOM 127 O GLY A 11 -5.771 7.734 2.611 1.00 0.00 O ATOM 0 H GLY A 11 -6.366 4.653 0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.016 6.648 2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.491 5.251 3.095 1.00 0.00 H new