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 0.549 -3.596 0.233 1.00 0.00 N ATOM 40 CA ASP A 4 -0.548 -2.773 -0.346 1.00 0.00 C ATOM 41 C ASP A 4 -0.424 -1.315 0.205 1.00 0.00 C ATOM 42 O ASP A 4 -0.258 -0.392 -0.595 1.00 0.00 O ATOM 43 CB ASP A 4 -1.920 -3.452 -0.061 1.00 0.00 C ATOM 44 CG ASP A 4 -2.818 -3.683 -1.285 1.00 0.00 C ATOM 45 OD1 ASP A 4 -2.294 -3.663 -2.420 1.00 0.00 O ATOM 46 OD2 ASP A 4 -4.045 -3.868 -1.124 1.00 0.00 O ATOM 0 HA ASP A 4 -0.472 -2.707 -1.431 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.736 -4.414 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.466 -2.839 0.656 1.00 0.00 H new ATOM 51 N THR A 5 -0.375 -1.076 1.527 1.00 0.00 N ATOM 52 CA THR A 5 -0.841 0.084 2.303 1.00 0.00 C ATOM 53 C THR A 5 -0.826 1.406 1.459 1.00 0.00 C ATOM 54 O THR A 5 -1.853 2.024 1.200 1.00 0.00 O ATOM 55 CB THR A 5 -2.019 -0.281 3.276 1.00 0.00 C ATOM 56 OG1 THR A 5 -3.248 -0.573 2.553 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.775 -1.551 4.135 1.00 0.00 C ATOM 0 H THR A 5 0.040 -1.772 2.147 1.00 0.00 H new ATOM 0 HA THR A 5 -0.120 0.387 3.062 1.00 0.00 H new ATOM 0 HB THR A 5 -2.089 0.603 3.909 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.957 -0.797 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.638 -1.728 4.777 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.627 -2.410 3.481 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.888 -1.408 4.752 1.00 0.00 H new ATOM 64 N GLY A 6 0.398 1.926 1.145 1.00 0.00 N ATOM 65 CA GLY A 6 0.692 3.108 0.298 1.00 0.00 C ATOM 66 C GLY A 6 2.087 2.925 -0.373 1.00 0.00 C ATOM 67 O GLY A 6 2.139 2.442 -1.509 1.00 0.00 O ATOM 0 H GLY A 6 1.253 1.500 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.079 3.225 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.682 4.015 0.903 1.00 0.00 H new ATOM 112 N ASP A 10 2.830 9.249 -0.556 1.00 0.00 N ATOM 113 CA ASP A 10 1.651 9.776 -1.298 1.00 0.00 C ATOM 114 C ASP A 10 0.393 8.932 -0.929 1.00 0.00 C ATOM 115 O ASP A 10 -0.667 9.520 -0.699 1.00 0.00 O ATOM 116 CB ASP A 10 1.989 9.817 -2.817 1.00 0.00 C ATOM 117 CG ASP A 10 2.457 11.174 -3.362 1.00 0.00 C ATOM 118 OD1 ASP A 10 2.050 12.214 -2.800 1.00 0.00 O ATOM 119 OD2 ASP A 10 3.233 11.213 -4.343 1.00 0.00 O ATOM 0 HA ASP A 10 1.413 10.801 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.766 9.079 -3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.105 9.508 -3.375 1.00 0.00 H new ATOM 124 N GLY A 11 0.392 7.584 -0.967 1.00 0.00 N ATOM 125 CA GLY A 11 -0.494 6.700 -0.160 1.00 0.00 C ATOM 126 C GLY A 11 -1.301 5.772 -1.120 1.00 0.00 C ATOM 127 O GLY A 11 -0.695 4.889 -1.734 1.00 0.00 O ATOM 0 H GLY A 11 1.022 7.060 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.100 6.101 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.175 7.300 0.443 1.00 0.00 H new