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 1.271 -4.557 -1.837 1.00 0.00 N ATOM 40 CA ASP A 4 1.102 -3.088 -1.975 1.00 0.00 C ATOM 41 C ASP A 4 0.855 -2.449 -0.573 1.00 0.00 C ATOM 42 O ASP A 4 0.714 -3.192 0.400 1.00 0.00 O ATOM 43 CB ASP A 4 -0.030 -2.838 -3.031 1.00 0.00 C ATOM 44 CG ASP A 4 -0.760 -4.065 -3.639 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.285 -4.611 -4.658 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.796 -4.469 -3.069 1.00 0.00 O ATOM 0 HA ASP A 4 2.000 -2.596 -2.348 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.783 -2.202 -2.566 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.404 -2.269 -3.854 1.00 0.00 H new ATOM 51 N THR A 5 0.670 -1.123 -0.417 1.00 0.00 N ATOM 52 CA THR A 5 -0.118 -0.471 0.666 1.00 0.00 C ATOM 53 C THR A 5 0.739 -0.174 1.933 1.00 0.00 C ATOM 54 O THR A 5 0.331 -0.529 3.041 1.00 0.00 O ATOM 55 CB THR A 5 -1.082 0.665 0.157 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.248 0.721 1.036 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.497 2.090 0.168 1.00 0.00 C ATOM 0 H THR A 5 1.077 -0.446 -1.062 1.00 0.00 H new ATOM 0 HA THR A 5 -0.838 -1.203 1.032 1.00 0.00 H new ATOM 0 HB THR A 5 -1.297 0.397 -0.877 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.855 1.427 0.730 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.244 2.793 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.217 2.360 1.186 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.384 2.127 -0.473 1.00 0.00 H new ATOM 64 N GLY A 6 1.864 0.570 1.855 1.00 0.00 N ATOM 65 CA GLY A 6 3.000 0.537 2.815 1.00 0.00 C ATOM 66 C GLY A 6 3.520 1.990 3.042 1.00 0.00 C ATOM 67 O GLY A 6 2.940 2.704 3.862 1.00 0.00 O ATOM 0 H GLY A 6 2.016 1.235 1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.680 0.100 3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.801 -0.093 2.428 1.00 0.00 H new ATOM 112 N ASP A 10 1.635 10.943 -1.016 1.00 0.00 N ATOM 113 CA ASP A 10 0.394 11.498 -1.617 1.00 0.00 C ATOM 114 C ASP A 10 -0.812 10.564 -1.286 1.00 0.00 C ATOM 115 O ASP A 10 -1.917 11.080 -1.086 1.00 0.00 O ATOM 116 CB ASP A 10 0.641 11.738 -3.139 1.00 0.00 C ATOM 117 CG ASP A 10 1.650 12.844 -3.480 1.00 0.00 C ATOM 118 OD1 ASP A 10 2.602 13.045 -2.694 1.00 0.00 O ATOM 119 OD2 ASP A 10 1.499 13.520 -4.522 1.00 0.00 O ATOM 0 HA ASP A 10 0.133 12.467 -1.192 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.987 10.805 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.311 11.982 -3.610 1.00 0.00 H new ATOM 124 N GLY A 11 -0.689 9.227 -1.155 1.00 0.00 N ATOM 125 CA GLY A 11 -1.580 8.355 -0.345 1.00 0.00 C ATOM 126 C GLY A 11 -2.566 7.607 -1.293 1.00 0.00 C ATOM 127 O GLY A 11 -2.109 6.818 -2.124 1.00 0.00 O ATOM 0 H GLY A 11 0.053 8.704 -1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.988 7.637 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.135 8.953 0.378 1.00 0.00 H new