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 1.522 -5.751 0.763 1.00 0.00 N ATOM 40 CA ASP A 4 1.231 -4.805 1.872 1.00 0.00 C ATOM 41 C ASP A 4 0.493 -3.548 1.318 1.00 0.00 C ATOM 42 O ASP A 4 -0.715 -3.622 1.082 1.00 0.00 O ATOM 43 CB ASP A 4 2.561 -4.517 2.638 1.00 0.00 C ATOM 44 CG ASP A 4 2.794 -3.090 3.153 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.957 -2.598 3.940 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.804 -2.455 2.778 1.00 0.00 O ATOM 0 HA ASP A 4 0.543 -5.229 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.610 -5.193 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.390 -4.775 1.979 1.00 0.00 H new ATOM 51 N THR A 5 1.157 -2.422 0.982 1.00 0.00 N ATOM 52 CA THR A 5 0.527 -1.160 0.500 1.00 0.00 C ATOM 53 C THR A 5 0.875 0.062 1.402 1.00 0.00 C ATOM 54 O THR A 5 0.028 0.529 2.166 1.00 0.00 O ATOM 55 CB THR A 5 0.606 -0.962 -1.061 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.590 -0.256 -1.507 1.00 0.00 O ATOM 57 CG2 THR A 5 1.792 -0.118 -1.563 1.00 0.00 C ATOM 0 H THR A 5 2.173 -2.357 1.038 1.00 0.00 H new ATOM 0 HA THR A 5 -0.550 -1.258 0.637 1.00 0.00 H new ATOM 0 HB THR A 5 0.717 -1.970 -1.460 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.550 -0.126 -2.478 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.752 -0.044 -2.650 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.737 0.880 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.727 -0.592 -1.266 1.00 0.00 H new ATOM 64 N GLY A 6 2.127 0.575 1.434 1.00 0.00 N ATOM 65 CA GLY A 6 2.504 1.920 1.944 1.00 0.00 C ATOM 66 C GLY A 6 3.876 2.335 1.332 1.00 0.00 C ATOM 67 O GLY A 6 4.520 1.487 0.700 1.00 0.00 O ATOM 0 H GLY A 6 2.932 0.048 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.739 2.650 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.567 1.905 3.032 1.00 0.00 H new ATOM 112 N ASP A 10 1.617 9.562 -2.016 1.00 0.00 N ATOM 113 CA ASP A 10 0.484 9.462 -2.973 1.00 0.00 C ATOM 114 C ASP A 10 -0.857 9.696 -2.212 1.00 0.00 C ATOM 115 O ASP A 10 -1.595 10.614 -2.577 1.00 0.00 O ATOM 116 CB ASP A 10 0.585 8.100 -3.724 1.00 0.00 C ATOM 117 CG ASP A 10 1.721 7.979 -4.746 1.00 0.00 C ATOM 118 OD1 ASP A 10 1.501 8.329 -5.927 1.00 0.00 O ATOM 119 OD2 ASP A 10 2.835 7.540 -4.385 1.00 0.00 O ATOM 0 HA ASP A 10 0.523 10.236 -3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.702 7.308 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.360 7.920 -4.237 1.00 0.00 H new ATOM 124 N GLY A 11 -1.205 8.968 -1.131 1.00 0.00 N ATOM 125 CA GLY A 11 -2.595 8.753 -0.647 1.00 0.00 C ATOM 126 C GLY A 11 -2.664 9.094 0.873 1.00 0.00 C ATOM 127 O GLY A 11 -1.686 9.622 1.408 1.00 0.00 O ATOM 0 H GLY A 11 -0.511 8.498 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.289 9.381 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.896 7.719 -0.814 1.00 0.00 H new