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 0.149 -1.286 -0.184 1.00 0.00 N ATOM 40 CA ASP A 4 0.735 -0.724 -1.430 1.00 0.00 C ATOM 41 C ASP A 4 2.211 -0.298 -1.164 1.00 0.00 C ATOM 42 O ASP A 4 3.118 -0.906 -1.736 1.00 0.00 O ATOM 43 CB ASP A 4 -0.206 0.382 -1.997 1.00 0.00 C ATOM 44 CG ASP A 4 -0.459 0.347 -3.512 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.291 -0.476 -3.953 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.148 1.143 -4.263 1.00 0.00 O ATOM 0 HA ASP A 4 0.798 -1.469 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.167 0.308 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.216 1.354 -1.743 1.00 0.00 H new ATOM 51 N THR A 5 2.530 0.634 -0.240 1.00 0.00 N ATOM 52 CA THR A 5 3.824 1.363 -0.150 1.00 0.00 C ATOM 53 C THR A 5 3.659 2.898 -0.369 1.00 0.00 C ATOM 54 O THR A 5 3.493 3.317 -1.518 1.00 0.00 O ATOM 55 CB THR A 5 4.750 0.898 1.033 1.00 0.00 C ATOM 56 OG1 THR A 5 4.006 1.019 2.281 1.00 0.00 O ATOM 57 CG2 THR A 5 5.218 -0.569 0.964 1.00 0.00 C ATOM 0 H THR A 5 1.875 0.912 0.491 1.00 0.00 H new ATOM 0 HA THR A 5 4.424 1.054 -1.006 1.00 0.00 H new ATOM 0 HB THR A 5 5.633 1.534 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.571 0.731 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.850 -0.790 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.350 -1.229 0.973 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.785 -0.727 0.047 1.00 0.00 H new ATOM 64 N GLY A 6 3.585 3.769 0.658 1.00 0.00 N ATOM 65 CA GLY A 6 3.924 5.213 0.590 1.00 0.00 C ATOM 66 C GLY A 6 2.810 5.962 -0.201 1.00 0.00 C ATOM 67 O GLY A 6 1.658 5.520 -0.150 1.00 0.00 O ATOM 0 H GLY A 6 3.279 3.482 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.014 5.626 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.889 5.350 0.102 1.00 0.00 H new ATOM 112 N ASP A 10 -6.371 3.891 -2.094 1.00 0.00 N ATOM 113 CA ASP A 10 -7.770 4.266 -1.742 1.00 0.00 C ATOM 114 C ASP A 10 -8.011 4.026 -0.216 1.00 0.00 C ATOM 115 O ASP A 10 -8.994 4.540 0.321 1.00 0.00 O ATOM 116 CB ASP A 10 -8.760 3.545 -2.703 1.00 0.00 C ATOM 117 CG ASP A 10 -9.757 4.433 -3.458 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.430 4.959 -4.544 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.889 4.615 -2.950 1.00 0.00 O ATOM 0 HA ASP A 10 -7.952 5.330 -1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.177 2.988 -3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.325 2.815 -2.124 1.00 0.00 H new ATOM 124 N GLY A 11 -7.116 3.360 0.542 1.00 0.00 N ATOM 125 CA GLY A 11 -7.340 2.901 1.938 1.00 0.00 C ATOM 126 C GLY A 11 -6.054 3.141 2.789 1.00 0.00 C ATOM 127 O GLY A 11 -6.159 3.717 3.874 1.00 0.00 O ATOM 0 H GLY A 11 -6.188 3.117 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.182 3.438 2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.599 1.842 1.945 1.00 0.00 H new