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 2.162 -4.710 0.992 1.00 0.00 N ATOM 40 CA ASP A 4 2.290 -3.272 1.364 1.00 0.00 C ATOM 41 C ASP A 4 1.173 -2.442 0.660 1.00 0.00 C ATOM 42 O ASP A 4 0.003 -2.840 0.764 1.00 0.00 O ATOM 43 CB ASP A 4 3.759 -2.824 1.082 1.00 0.00 C ATOM 44 CG ASP A 4 4.063 -1.321 1.044 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.308 -0.521 1.638 1.00 0.00 O ATOM 46 OD2 ASP A 4 5.063 -0.933 0.400 1.00 0.00 O ATOM 0 HA ASP A 4 2.123 -3.097 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.396 -3.274 1.843 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.059 -3.249 0.124 1.00 0.00 H new ATOM 51 N THR A 5 1.408 -1.346 -0.091 1.00 0.00 N ATOM 52 CA THR A 5 0.379 -0.337 -0.472 1.00 0.00 C ATOM 53 C THR A 5 0.369 0.893 0.484 1.00 0.00 C ATOM 54 O THR A 5 -0.695 1.269 0.980 1.00 0.00 O ATOM 55 CB THR A 5 0.290 -0.057 -2.019 1.00 0.00 C ATOM 56 OG1 THR A 5 -1.104 0.230 -2.362 1.00 0.00 O ATOM 57 CG2 THR A 5 1.097 1.153 -2.524 1.00 0.00 C ATOM 0 H THR A 5 2.333 -1.127 -0.460 1.00 0.00 H new ATOM 0 HA THR A 5 -0.597 -0.789 -0.296 1.00 0.00 H new ATOM 0 HB THR A 5 0.703 -0.951 -2.486 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.174 0.408 -3.323 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.965 1.254 -3.601 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.745 2.058 -2.029 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.153 1.005 -2.300 1.00 0.00 H new ATOM 64 N GLY A 6 1.483 1.631 0.685 1.00 0.00 N ATOM 65 CA GLY A 6 1.749 2.485 1.874 1.00 0.00 C ATOM 66 C GLY A 6 3.142 3.166 1.712 1.00 0.00 C ATOM 67 O GLY A 6 3.883 3.242 2.695 1.00 0.00 O ATOM 0 H GLY A 6 2.246 1.653 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.970 3.241 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.728 1.882 2.782 1.00 0.00 H new ATOM 112 N ASP A 10 1.106 11.621 -0.253 1.00 0.00 N ATOM 113 CA ASP A 10 -0.367 11.805 -0.362 1.00 0.00 C ATOM 114 C ASP A 10 -1.084 10.798 0.587 1.00 0.00 C ATOM 115 O ASP A 10 -1.736 11.236 1.538 1.00 0.00 O ATOM 116 CB ASP A 10 -0.764 11.692 -1.865 1.00 0.00 C ATOM 117 CG ASP A 10 -0.803 10.282 -2.468 1.00 0.00 C ATOM 118 OD1 ASP A 10 -1.870 9.631 -2.401 1.00 0.00 O ATOM 119 OD2 ASP A 10 0.223 9.816 -3.014 1.00 0.00 O ATOM 0 HA ASP A 10 -0.689 12.792 -0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.749 12.142 -1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.063 12.291 -2.447 1.00 0.00 H new ATOM 124 N GLY A 11 -0.977 9.463 0.424 1.00 0.00 N ATOM 125 CA GLY A 11 -1.459 8.437 1.386 1.00 0.00 C ATOM 126 C GLY A 11 -2.681 7.683 0.781 1.00 0.00 C ATOM 127 O GLY A 11 -3.479 8.311 0.081 1.00 0.00 O ATOM 0 H GLY A 11 -0.541 9.052 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.659 7.731 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.741 8.910 2.327 1.00 0.00 H new