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 2.456 -4.953 0.731 1.00 0.00 N ATOM 40 CA ASP A 4 2.472 -3.950 1.836 1.00 0.00 C ATOM 41 C ASP A 4 1.091 -3.239 1.966 1.00 0.00 C ATOM 42 O ASP A 4 0.166 -3.831 2.528 1.00 0.00 O ATOM 43 CB ASP A 4 3.683 -2.991 1.610 1.00 0.00 C ATOM 44 CG ASP A 4 3.500 -1.505 1.944 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.010 -1.177 3.049 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.836 -0.656 1.090 1.00 0.00 O ATOM 0 HA ASP A 4 2.618 -4.431 2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.519 -3.365 2.201 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.975 -3.064 0.562 1.00 0.00 H new ATOM 51 N THR A 5 0.844 -2.051 1.372 1.00 0.00 N ATOM 52 CA THR A 5 -0.352 -1.193 1.596 1.00 0.00 C ATOM 53 C THR A 5 -0.013 0.106 2.388 1.00 0.00 C ATOM 54 O THR A 5 -0.343 0.212 3.572 1.00 0.00 O ATOM 55 CB THR A 5 -1.282 -1.052 0.333 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.667 -0.938 0.775 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.027 0.192 -0.540 1.00 0.00 C ATOM 0 H THR A 5 1.492 -1.644 0.698 1.00 0.00 H new ATOM 0 HA THR A 5 -1.013 -1.726 2.279 1.00 0.00 H new ATOM 0 HB THR A 5 -1.067 -1.937 -0.266 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.253 -0.848 -0.005 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.719 0.194 -1.382 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.178 1.092 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.003 0.171 -0.912 1.00 0.00 H new ATOM 64 N GLY A 6 0.736 1.087 1.833 1.00 0.00 N ATOM 65 CA GLY A 6 0.765 2.515 2.253 1.00 0.00 C ATOM 66 C GLY A 6 1.463 3.358 1.144 1.00 0.00 C ATOM 67 O GLY A 6 0.996 3.303 -0.008 1.00 0.00 O ATOM 0 H GLY A 6 1.362 0.902 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.249 2.879 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.300 2.619 3.197 1.00 0.00 H new ATOM 112 N ASP A 10 2.894 9.789 -1.293 1.00 0.00 N ATOM 113 CA ASP A 10 2.203 9.534 -2.587 1.00 0.00 C ATOM 114 C ASP A 10 1.180 8.368 -2.399 1.00 0.00 C ATOM 115 O ASP A 10 0.055 8.501 -2.895 1.00 0.00 O ATOM 116 CB ASP A 10 3.274 9.307 -3.695 1.00 0.00 C ATOM 117 CG ASP A 10 3.608 10.533 -4.558 1.00 0.00 C ATOM 118 OD1 ASP A 10 3.573 11.664 -4.024 1.00 0.00 O ATOM 119 OD2 ASP A 10 3.922 10.376 -5.759 1.00 0.00 O ATOM 0 HA ASP A 10 1.613 10.389 -2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.192 8.958 -3.222 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.929 8.507 -4.350 1.00 0.00 H new ATOM 124 N GLY A 11 1.516 7.192 -1.833 1.00 0.00 N ATOM 125 CA GLY A 11 0.648 6.269 -1.058 1.00 0.00 C ATOM 126 C GLY A 11 -0.776 6.175 -1.684 1.00 0.00 C ATOM 127 O GLY A 11 -0.936 5.498 -2.702 1.00 0.00 O ATOM 0 H GLY A 11 2.467 6.832 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.101 5.278 -1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.573 6.616 -0.027 1.00 0.00 H new