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 -0.747 -1.980 -0.597 1.00 0.00 N ATOM 40 CA ASP A 4 -0.631 -0.762 -1.442 1.00 0.00 C ATOM 41 C ASP A 4 0.866 -0.330 -1.526 1.00 0.00 C ATOM 42 O ASP A 4 1.561 -0.755 -2.450 1.00 0.00 O ATOM 43 CB ASP A 4 -1.632 0.324 -0.937 1.00 0.00 C ATOM 44 CG ASP A 4 -1.248 1.804 -1.125 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.543 2.108 -2.110 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.658 2.657 -0.306 1.00 0.00 O ATOM 0 HA ASP A 4 -0.927 -0.951 -2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.585 0.160 -1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.800 0.155 0.127 1.00 0.00 H new ATOM 51 N THR A 5 1.383 0.593 -0.687 1.00 0.00 N ATOM 52 CA THR A 5 2.831 0.872 -0.494 1.00 0.00 C ATOM 53 C THR A 5 3.186 2.372 -0.725 1.00 0.00 C ATOM 54 O THR A 5 3.263 2.792 -1.884 1.00 0.00 O ATOM 55 CB THR A 5 3.462 0.164 0.759 1.00 0.00 C ATOM 56 OG1 THR A 5 2.527 0.273 1.875 1.00 0.00 O ATOM 57 CG2 THR A 5 3.726 -1.346 0.598 1.00 0.00 C ATOM 0 H THR A 5 0.790 1.185 -0.105 1.00 0.00 H new ATOM 0 HA THR A 5 3.365 0.369 -1.300 1.00 0.00 H new ATOM 0 HB THR A 5 4.419 0.664 0.910 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.907 -0.166 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.162 -1.739 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.787 -1.860 0.393 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.417 -1.508 -0.229 1.00 0.00 H new ATOM 64 N GLY A 6 3.354 3.242 0.292 1.00 0.00 N ATOM 65 CA GLY A 6 4.120 4.514 0.218 1.00 0.00 C ATOM 66 C GLY A 6 3.167 5.646 -0.278 1.00 0.00 C ATOM 67 O GLY A 6 2.004 5.650 0.132 1.00 0.00 O ATOM 0 H GLY A 6 2.951 3.079 1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.528 4.766 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.965 4.407 -0.462 1.00 0.00 H new ATOM 112 N ASP A 10 -6.288 4.149 -1.744 1.00 0.00 N ATOM 113 CA ASP A 10 -7.741 4.432 -1.577 1.00 0.00 C ATOM 114 C ASP A 10 -8.039 4.781 -0.082 1.00 0.00 C ATOM 115 O ASP A 10 -9.117 5.305 0.204 1.00 0.00 O ATOM 116 CB ASP A 10 -8.571 3.261 -2.180 1.00 0.00 C ATOM 117 CG ASP A 10 -9.456 3.593 -3.389 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.130 4.559 -4.114 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.477 2.907 -3.621 1.00 0.00 O ATOM 0 HA ASP A 10 -8.050 5.314 -2.137 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.880 2.469 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.208 2.855 -1.394 1.00 0.00 H new ATOM 124 N GLY A 11 -7.109 4.614 0.878 1.00 0.00 N ATOM 125 CA GLY A 11 -7.355 4.631 2.346 1.00 0.00 C ATOM 126 C GLY A 11 -6.807 3.323 2.992 1.00 0.00 C ATOM 127 O GLY A 11 -7.611 2.525 3.487 1.00 0.00 O ATOM 0 H GLY A 11 -6.127 4.457 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.871 5.499 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.423 4.724 2.543 1.00 0.00 H new