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=-0.00906 USER MOD ----------------------------------------------------------------- ATOM 39 N ASP A 4 3.473 -4.021 2.029 1.00 0.00 N ATOM 40 CA ASP A 4 2.755 -3.178 3.024 1.00 0.00 C ATOM 41 C ASP A 4 1.500 -2.546 2.349 1.00 0.00 C ATOM 42 O ASP A 4 0.395 -2.723 2.864 1.00 0.00 O ATOM 43 CB ASP A 4 3.751 -2.150 3.641 1.00 0.00 C ATOM 44 CG ASP A 4 3.717 -2.026 5.171 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.642 -2.275 5.764 1.00 0.00 O ATOM 46 OD2 ASP A 4 4.752 -1.693 5.788 1.00 0.00 O ATOM 0 HA ASP A 4 2.380 -3.769 3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.762 -2.425 3.340 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.546 -1.170 3.211 1.00 0.00 H new ATOM 51 N THR A 5 1.576 -1.912 1.161 1.00 0.00 N ATOM 52 CA THR A 5 0.489 -1.132 0.509 1.00 0.00 C ATOM 53 C THR A 5 0.557 0.389 0.852 1.00 0.00 C ATOM 54 O THR A 5 0.059 0.795 1.905 1.00 0.00 O ATOM 55 CB THR A 5 0.243 -1.513 -0.996 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.478 -0.420 -1.642 1.00 0.00 O ATOM 57 CG2 THR A 5 1.520 -1.711 -1.839 1.00 0.00 C ATOM 0 H THR A 5 2.429 -1.926 0.602 1.00 0.00 H new ATOM 0 HA THR A 5 -0.449 -1.448 0.964 1.00 0.00 H new ATOM 0 HB THR A 5 -0.295 -2.460 -0.962 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.637 -0.644 -2.583 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.245 -1.971 -2.861 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.100 -0.788 -1.843 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.119 -2.514 -1.409 1.00 0.00 H new ATOM 64 N GLY A 6 1.184 1.265 0.035 1.00 0.00 N ATOM 65 CA GLY A 6 1.084 2.748 0.119 1.00 0.00 C ATOM 66 C GLY A 6 2.410 3.319 0.706 1.00 0.00 C ATOM 67 O GLY A 6 2.437 3.659 1.892 1.00 0.00 O ATOM 0 H GLY A 6 1.792 0.956 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.899 3.168 -0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.241 3.032 0.749 1.00 0.00 H new ATOM 112 N ASP A 10 0.630 10.598 -0.142 1.00 0.00 N ATOM 113 CA ASP A 10 -0.744 11.142 -0.316 1.00 0.00 C ATOM 114 C ASP A 10 -1.710 10.427 0.677 1.00 0.00 C ATOM 115 O ASP A 10 -2.058 11.030 1.700 1.00 0.00 O ATOM 116 CB ASP A 10 -1.146 11.030 -1.817 1.00 0.00 C ATOM 117 CG ASP A 10 -0.900 12.284 -2.669 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.607 13.364 -2.111 1.00 0.00 O ATOM 119 OD2 ASP A 10 -0.995 12.186 -3.911 1.00 0.00 O ATOM 0 HA ASP A 10 -0.798 12.202 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.597 10.199 -2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.205 10.778 -1.872 1.00 0.00 H new ATOM 124 N GLY A 11 -2.168 9.174 0.478 1.00 0.00 N ATOM 125 CA GLY A 11 -3.379 8.590 1.121 1.00 0.00 C ATOM 126 C GLY A 11 -2.934 7.505 2.148 1.00 0.00 C ATOM 127 O GLY A 11 -1.956 7.734 2.865 1.00 0.00 O ATOM 0 H GLY A 11 -1.700 8.519 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.953 9.370 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.031 8.150 0.366 1.00 0.00 H new