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 0.843 -2.058 -1.561 1.00 0.00 N ATOM 40 CA ASP A 4 1.298 -0.686 -1.914 1.00 0.00 C ATOM 41 C ASP A 4 2.580 -0.335 -1.096 1.00 0.00 C ATOM 42 O ASP A 4 3.623 -0.953 -1.317 1.00 0.00 O ATOM 43 CB ASP A 4 0.101 0.309 -1.788 1.00 0.00 C ATOM 44 CG ASP A 4 0.420 1.797 -1.572 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.110 2.384 -2.433 1.00 0.00 O ATOM 46 OD2 ASP A 4 -0.012 2.382 -0.552 1.00 0.00 O ATOM 0 HA ASP A 4 1.609 -0.612 -2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.500 0.224 -2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.523 -0.023 -0.958 1.00 0.00 H new ATOM 51 N THR A 5 2.565 0.623 -0.142 1.00 0.00 N ATOM 52 CA THR A 5 3.752 1.371 0.358 1.00 0.00 C ATOM 53 C THR A 5 3.648 2.903 0.085 1.00 0.00 C ATOM 54 O THR A 5 3.981 3.327 -1.026 1.00 0.00 O ATOM 55 CB THR A 5 4.243 0.914 1.780 1.00 0.00 C ATOM 56 OG1 THR A 5 3.091 0.857 2.674 1.00 0.00 O ATOM 57 CG2 THR A 5 4.871 -0.493 1.833 1.00 0.00 C ATOM 0 H THR A 5 1.701 0.910 0.319 1.00 0.00 H new ATOM 0 HA THR A 5 4.606 1.077 -0.252 1.00 0.00 H new ATOM 0 HB THR A 5 5.005 1.640 2.063 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.382 0.571 3.565 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.178 -0.716 2.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.139 -1.231 1.504 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.741 -0.528 1.177 1.00 0.00 H new ATOM 64 N GLY A 6 3.207 3.776 1.013 1.00 0.00 N ATOM 65 CA GLY A 6 3.220 5.256 0.877 1.00 0.00 C ATOM 66 C GLY A 6 2.155 5.669 -0.182 1.00 0.00 C ATOM 67 O GLY A 6 1.416 4.796 -0.646 1.00 0.00 O ATOM 0 H GLY A 6 2.820 3.467 1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.001 5.726 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.209 5.599 0.572 1.00 0.00 H new ATOM 112 N ASP A 10 -6.308 3.119 -2.079 1.00 0.00 N ATOM 113 CA ASP A 10 -7.734 3.343 -1.709 1.00 0.00 C ATOM 114 C ASP A 10 -7.855 3.481 -0.158 1.00 0.00 C ATOM 115 O ASP A 10 -8.968 3.666 0.338 1.00 0.00 O ATOM 116 CB ASP A 10 -8.621 2.244 -2.367 1.00 0.00 C ATOM 117 CG ASP A 10 -9.640 2.720 -3.410 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.297 2.831 -4.611 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.803 2.975 -3.031 1.00 0.00 O ATOM 0 HA ASP A 10 -8.115 4.285 -2.105 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.964 1.514 -2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.160 1.722 -1.576 1.00 0.00 H new ATOM 124 N GLY A 11 -6.789 3.320 0.652 1.00 0.00 N ATOM 125 CA GLY A 11 -6.734 3.677 2.095 1.00 0.00 C ATOM 126 C GLY A 11 -5.297 4.151 2.473 1.00 0.00 C ATOM 127 O GLY A 11 -5.150 5.280 2.946 1.00 0.00 O ATOM 0 H GLY A 11 -5.911 2.925 0.314 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.455 4.466 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.013 2.816 2.702 1.00 0.00 H new