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 2.546 -5.334 -0.567 1.00 0.00 N ATOM 40 CA ASP A 4 3.010 -3.976 -0.982 1.00 0.00 C ATOM 41 C ASP A 4 2.717 -2.935 0.142 1.00 0.00 C ATOM 42 O ASP A 4 3.489 -2.895 1.113 1.00 0.00 O ATOM 43 CB ASP A 4 2.382 -3.692 -2.388 1.00 0.00 C ATOM 44 CG ASP A 4 2.172 -2.233 -2.800 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.087 -1.399 -2.610 1.00 0.00 O ATOM 46 OD2 ASP A 4 1.088 -1.913 -3.334 1.00 0.00 O ATOM 0 HA ASP A 4 4.091 -3.904 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.017 -4.163 -3.139 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.415 -4.193 -2.429 1.00 0.00 H new ATOM 51 N THR A 5 1.711 -2.042 0.090 1.00 0.00 N ATOM 52 CA THR A 5 1.320 -1.064 1.138 1.00 0.00 C ATOM 53 C THR A 5 2.251 0.181 1.228 1.00 0.00 C ATOM 54 O THR A 5 2.718 0.520 2.326 1.00 0.00 O ATOM 55 CB THR A 5 -0.246 -0.828 1.161 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.612 0.069 0.074 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.112 -2.099 0.987 1.00 0.00 C ATOM 0 H THR A 5 1.110 -1.975 -0.731 1.00 0.00 H new ATOM 0 HA THR A 5 1.517 -1.511 2.113 1.00 0.00 H new ATOM 0 HB THR A 5 -0.448 -0.426 2.154 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.581 0.216 0.084 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.167 -1.827 1.018 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.885 -2.566 0.028 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.895 -2.801 1.792 1.00 0.00 H new ATOM 64 N GLY A 6 2.472 0.988 0.168 1.00 0.00 N ATOM 65 CA GLY A 6 3.541 2.020 0.089 1.00 0.00 C ATOM 66 C GLY A 6 3.161 3.104 -0.962 1.00 0.00 C ATOM 67 O GLY A 6 2.169 2.918 -1.673 1.00 0.00 O ATOM 0 H GLY A 6 1.903 0.943 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.683 2.483 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.488 1.554 -0.184 1.00 0.00 H new ATOM 112 N ASP A 10 0.702 11.623 0.187 1.00 0.00 N ATOM 113 CA ASP A 10 -0.769 11.828 0.074 1.00 0.00 C ATOM 114 C ASP A 10 -1.509 10.681 0.828 1.00 0.00 C ATOM 115 O ASP A 10 -2.345 10.976 1.685 1.00 0.00 O ATOM 116 CB ASP A 10 -1.134 11.964 -1.435 1.00 0.00 C ATOM 117 CG ASP A 10 -1.327 10.657 -2.216 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.322 10.115 -2.727 1.00 0.00 O ATOM 119 OD2 ASP A 10 -2.473 10.171 -2.334 1.00 0.00 O ATOM 0 HA ASP A 10 -1.096 12.750 0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.053 12.546 -1.512 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.349 12.541 -1.925 1.00 0.00 H new ATOM 124 N GLY A 11 -1.347 9.385 0.490 1.00 0.00 N ATOM 125 CA GLY A 11 -1.759 8.219 1.315 1.00 0.00 C ATOM 126 C GLY A 11 -2.928 7.473 0.601 1.00 0.00 C ATOM 127 O GLY A 11 -2.937 7.425 -0.630 1.00 0.00 O ATOM 0 H GLY A 11 -0.913 9.107 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.915 7.544 1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.074 8.551 2.304 1.00 0.00 H new