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 -0.140 -2.412 -0.689 1.00 0.00 N ATOM 40 CA ASP A 4 -0.201 -1.347 -1.727 1.00 0.00 C ATOM 41 C ASP A 4 1.100 -0.492 -1.669 1.00 0.00 C ATOM 42 O ASP A 4 1.631 -0.151 -2.730 1.00 0.00 O ATOM 43 CB ASP A 4 -1.548 -0.573 -1.592 1.00 0.00 C ATOM 44 CG ASP A 4 -2.372 -0.414 -2.877 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.810 -0.070 -3.940 1.00 0.00 O ATOM 46 OD2 ASP A 4 -3.601 -0.648 -2.825 1.00 0.00 O ATOM 0 HA ASP A 4 -0.216 -1.753 -2.738 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.164 -1.084 -0.852 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.334 0.420 -1.198 1.00 0.00 H new ATOM 51 N THR A 5 1.624 -0.048 -0.506 1.00 0.00 N ATOM 52 CA THR A 5 3.042 0.363 -0.307 1.00 0.00 C ATOM 53 C THR A 5 3.291 1.845 -0.724 1.00 0.00 C ATOM 54 O THR A 5 3.464 2.103 -1.920 1.00 0.00 O ATOM 55 CB THR A 5 3.682 -0.125 1.044 1.00 0.00 C ATOM 56 OG1 THR A 5 2.729 0.095 2.125 1.00 0.00 O ATOM 57 CG2 THR A 5 4.040 -1.624 1.101 1.00 0.00 C ATOM 0 H THR A 5 1.065 0.039 0.343 1.00 0.00 H new ATOM 0 HA THR A 5 3.641 -0.203 -1.020 1.00 0.00 H new ATOM 0 HB THR A 5 4.607 0.445 1.134 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.119 -0.208 2.972 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.474 -1.858 2.073 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.139 -2.219 0.954 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.760 -1.856 0.317 1.00 0.00 H new ATOM 64 N GLY A 6 3.261 2.862 0.162 1.00 0.00 N ATOM 65 CA GLY A 6 3.895 4.192 -0.034 1.00 0.00 C ATOM 66 C GLY A 6 2.792 5.240 -0.370 1.00 0.00 C ATOM 67 O GLY A 6 1.660 5.076 0.087 1.00 0.00 O ATOM 0 H GLY A 6 2.783 2.783 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.433 4.488 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.626 4.144 -0.841 1.00 0.00 H new ATOM 112 N ASP A 10 -6.660 4.057 -1.712 1.00 0.00 N ATOM 113 CA ASP A 10 -8.071 4.527 -1.589 1.00 0.00 C ATOM 114 C ASP A 10 -8.324 5.043 -0.138 1.00 0.00 C ATOM 115 O ASP A 10 -9.445 5.461 0.157 1.00 0.00 O ATOM 116 CB ASP A 10 -9.033 3.412 -2.095 1.00 0.00 C ATOM 117 CG ASP A 10 -9.919 3.767 -3.296 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.437 3.648 -4.444 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.086 4.180 -3.108 1.00 0.00 O ATOM 0 HA ASP A 10 -8.274 5.385 -2.229 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.436 2.539 -2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.680 3.118 -1.268 1.00 0.00 H new ATOM 124 N GLY A 11 -7.389 4.929 0.831 1.00 0.00 N ATOM 125 CA GLY A 11 -7.479 5.552 2.178 1.00 0.00 C ATOM 126 C GLY A 11 -6.227 5.201 3.033 1.00 0.00 C ATOM 127 O GLY A 11 -6.380 4.969 4.238 1.00 0.00 O ATOM 0 H GLY A 11 -6.532 4.391 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.565 6.634 2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.380 5.206 2.685 1.00 0.00 H new