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 2.377 -3.279 1.156 1.00 0.00 N ATOM 40 CA ASP A 4 1.113 -2.845 1.810 1.00 0.00 C ATOM 41 C ASP A 4 0.323 -1.928 0.824 1.00 0.00 C ATOM 42 O ASP A 4 0.389 -2.176 -0.384 1.00 0.00 O ATOM 43 CB ASP A 4 1.477 -2.222 3.196 1.00 0.00 C ATOM 44 CG ASP A 4 0.413 -1.426 3.962 1.00 0.00 C ATOM 45 OD1 ASP A 4 -0.657 -1.999 4.261 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.637 -0.237 4.277 1.00 0.00 O ATOM 0 HA ASP A 4 0.431 -3.667 2.028 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.809 -3.034 3.843 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.333 -1.564 3.045 1.00 0.00 H new ATOM 51 N THR A 5 -0.321 -0.815 1.227 1.00 0.00 N ATOM 52 CA THR A 5 -1.527 -0.214 0.588 1.00 0.00 C ATOM 53 C THR A 5 -1.251 1.209 0.020 1.00 0.00 C ATOM 54 O THR A 5 -2.043 2.124 0.251 1.00 0.00 O ATOM 55 CB THR A 5 -2.289 -1.245 -0.321 1.00 0.00 C ATOM 56 OG1 THR A 5 -3.705 -0.909 -0.396 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.819 -1.291 -1.795 1.00 0.00 C ATOM 0 H THR A 5 -0.009 -0.282 2.039 1.00 0.00 H new ATOM 0 HA THR A 5 -2.272 0.002 1.354 1.00 0.00 H new ATOM 0 HB THR A 5 -2.084 -2.204 0.155 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.166 -1.559 -0.967 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.404 -2.031 -2.340 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.957 -0.311 -2.252 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.764 -1.563 -1.832 1.00 0.00 H new ATOM 64 N GLY A 6 -0.197 1.434 -0.800 1.00 0.00 N ATOM 65 CA GLY A 6 0.375 2.765 -1.138 1.00 0.00 C ATOM 66 C GLY A 6 1.622 3.034 -0.243 1.00 0.00 C ATOM 67 O GLY A 6 1.537 2.824 0.969 1.00 0.00 O ATOM 0 H GLY A 6 0.297 0.670 -1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.656 2.796 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.372 3.544 -0.984 1.00 0.00 H new ATOM 112 N ASP A 10 2.351 9.645 0.683 1.00 0.00 N ATOM 113 CA ASP A 10 1.186 10.246 -0.020 1.00 0.00 C ATOM 114 C ASP A 10 0.160 9.125 -0.366 1.00 0.00 C ATOM 115 O ASP A 10 -0.848 9.000 0.331 1.00 0.00 O ATOM 116 CB ASP A 10 1.702 11.069 -1.240 1.00 0.00 C ATOM 117 CG ASP A 10 0.947 10.888 -2.565 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.247 11.248 -2.650 1.00 0.00 O ATOM 119 OD2 ASP A 10 1.561 10.396 -3.537 1.00 0.00 O ATOM 0 HA ASP A 10 0.646 10.952 0.610 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.673 12.126 -0.974 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.748 10.811 -1.407 1.00 0.00 H new ATOM 124 N GLY A 11 0.365 8.265 -1.386 1.00 0.00 N ATOM 125 CA GLY A 11 -0.223 6.904 -1.502 1.00 0.00 C ATOM 126 C GLY A 11 -1.774 7.023 -1.609 1.00 0.00 C ATOM 127 O GLY A 11 -2.259 7.552 -2.612 1.00 0.00 O ATOM 0 H GLY A 11 0.962 8.501 -2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.176 6.396 -2.380 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.049 6.302 -0.635 1.00 0.00 H new