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 1.866 -5.188 -1.101 1.00 0.00 N ATOM 40 CA ASP A 4 2.936 -4.153 -1.147 1.00 0.00 C ATOM 41 C ASP A 4 2.859 -3.267 0.132 1.00 0.00 C ATOM 42 O ASP A 4 3.400 -3.674 1.167 1.00 0.00 O ATOM 43 CB ASP A 4 2.839 -3.382 -2.499 1.00 0.00 C ATOM 44 CG ASP A 4 3.238 -1.898 -2.514 1.00 0.00 C ATOM 45 OD1 ASP A 4 4.060 -1.456 -1.680 1.00 0.00 O ATOM 46 OD2 ASP A 4 2.746 -1.167 -3.405 1.00 0.00 O ATOM 0 HA ASP A 4 3.932 -4.595 -1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.463 -3.903 -3.226 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.810 -3.455 -2.852 1.00 0.00 H new ATOM 51 N THR A 5 2.248 -2.069 0.150 1.00 0.00 N ATOM 52 CA THR A 5 2.156 -1.127 1.291 1.00 0.00 C ATOM 53 C THR A 5 3.309 -0.074 1.311 1.00 0.00 C ATOM 54 O THR A 5 4.304 -0.267 2.013 1.00 0.00 O ATOM 55 CB THR A 5 0.675 -0.629 1.504 1.00 0.00 C ATOM 56 OG1 THR A 5 0.036 -0.304 0.219 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.269 -1.654 2.163 1.00 0.00 C ATOM 0 H THR A 5 1.776 -1.707 -0.678 1.00 0.00 H new ATOM 0 HA THR A 5 2.363 -1.657 2.220 1.00 0.00 H new ATOM 0 HB THR A 5 0.797 0.232 2.162 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.882 0.001 0.378 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.263 -1.219 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.327 -2.547 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.115 -1.921 3.148 1.00 0.00 H new ATOM 64 N GLY A 6 3.289 1.005 0.500 1.00 0.00 N ATOM 65 CA GLY A 6 4.457 1.864 0.161 1.00 0.00 C ATOM 66 C GLY A 6 4.138 3.338 0.556 1.00 0.00 C ATOM 67 O GLY A 6 4.122 3.640 1.752 1.00 0.00 O ATOM 0 H GLY A 6 2.432 1.318 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.345 1.517 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.675 1.799 -0.905 1.00 0.00 H new ATOM 112 N ASP A 10 0.696 11.315 -0.165 1.00 0.00 N ATOM 113 CA ASP A 10 -0.356 11.424 -1.217 1.00 0.00 C ATOM 114 C ASP A 10 -1.372 10.251 -1.053 1.00 0.00 C ATOM 115 O ASP A 10 -2.569 10.490 -1.276 1.00 0.00 O ATOM 116 CB ASP A 10 0.296 11.523 -2.629 1.00 0.00 C ATOM 117 CG ASP A 10 -0.393 12.507 -3.598 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.029 13.703 -3.624 1.00 0.00 O ATOM 119 OD2 ASP A 10 -1.295 12.065 -4.343 1.00 0.00 O ATOM 0 HA ASP A 10 -0.928 12.345 -1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.338 11.822 -2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.298 10.532 -3.082 1.00 0.00 H new ATOM 124 N GLY A 11 -1.015 8.989 -0.737 1.00 0.00 N ATOM 125 CA GLY A 11 -1.963 7.891 -0.387 1.00 0.00 C ATOM 126 C GLY A 11 -2.642 8.221 0.977 1.00 0.00 C ATOM 127 O GLY A 11 -2.120 9.066 1.710 1.00 0.00 O ATOM 0 H GLY A 11 -0.040 8.690 -0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.717 7.782 -1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.432 6.941 -0.323 1.00 0.00 H new