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 3.843 -3.716 0.217 1.00 0.00 N ATOM 40 CA ASP A 4 3.760 -2.735 1.333 1.00 0.00 C ATOM 41 C ASP A 4 2.264 -2.369 1.580 1.00 0.00 C ATOM 42 O ASP A 4 1.564 -3.139 2.240 1.00 0.00 O ATOM 43 CB ASP A 4 4.691 -1.520 1.032 1.00 0.00 C ATOM 44 CG ASP A 4 4.191 -0.131 1.468 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.999 0.103 2.681 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.976 0.725 0.582 1.00 0.00 O ATOM 0 HA ASP A 4 4.126 -3.158 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.651 -1.701 1.515 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.875 -1.492 -0.042 1.00 0.00 H new ATOM 51 N THR A 5 1.695 -1.283 1.016 1.00 0.00 N ATOM 52 CA THR A 5 0.369 -0.709 1.379 1.00 0.00 C ATOM 53 C THR A 5 0.494 0.554 2.283 1.00 0.00 C ATOM 54 O THR A 5 0.170 0.503 3.471 1.00 0.00 O ATOM 55 CB THR A 5 -0.649 -0.645 0.179 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.008 -0.787 0.702 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.656 0.676 -0.612 1.00 0.00 C ATOM 0 H THR A 5 2.155 -0.760 0.271 1.00 0.00 H new ATOM 0 HA THR A 5 -0.129 -1.425 2.033 1.00 0.00 H new ATOM 0 HB THR A 5 -0.331 -1.443 -0.492 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.649 -0.747 -0.038 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.391 0.615 -1.415 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.915 1.498 0.055 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.332 0.851 -1.037 1.00 0.00 H new ATOM 64 N GLY A 6 0.980 1.716 1.793 1.00 0.00 N ATOM 65 CA GLY A 6 0.773 3.063 2.392 1.00 0.00 C ATOM 66 C GLY A 6 2.154 3.763 2.576 1.00 0.00 C ATOM 67 O GLY A 6 2.739 3.641 3.656 1.00 0.00 O ATOM 0 H GLY A 6 1.545 1.749 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.130 3.665 1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.267 2.972 3.353 1.00 0.00 H new ATOM 112 N ASP A 10 1.632 10.682 -0.985 1.00 0.00 N ATOM 113 CA ASP A 10 0.966 10.870 -2.303 1.00 0.00 C ATOM 114 C ASP A 10 0.003 9.676 -2.583 1.00 0.00 C ATOM 115 O ASP A 10 -1.077 9.924 -3.149 1.00 0.00 O ATOM 116 CB ASP A 10 2.054 11.099 -3.396 1.00 0.00 C ATOM 117 CG ASP A 10 1.801 12.281 -4.346 1.00 0.00 C ATOM 118 OD1 ASP A 10 1.324 13.345 -3.894 1.00 0.00 O ATOM 119 OD2 ASP A 10 2.095 12.144 -5.554 1.00 0.00 O ATOM 0 HA ASP A 10 0.336 11.760 -2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.014 11.252 -2.902 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.143 10.190 -3.991 1.00 0.00 H new ATOM 124 N GLY A 11 0.237 8.404 -2.202 1.00 0.00 N ATOM 125 CA GLY A 11 -0.819 7.393 -1.905 1.00 0.00 C ATOM 126 C GLY A 11 -0.338 6.484 -0.736 1.00 0.00 C ATOM 127 O GLY A 11 0.851 6.540 -0.401 1.00 0.00 O ATOM 0 H GLY A 11 1.181 8.035 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.751 7.890 -1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.023 6.791 -2.790 1.00 0.00 H new