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 0.087 -2.136 -0.513 1.00 0.00 N ATOM 40 CA ASP A 4 0.177 -0.987 -1.455 1.00 0.00 C ATOM 41 C ASP A 4 1.415 -0.114 -1.090 1.00 0.00 C ATOM 42 O ASP A 4 2.111 0.343 -1.999 1.00 0.00 O ATOM 43 CB ASP A 4 -1.193 -0.249 -1.505 1.00 0.00 C ATOM 44 CG ASP A 4 -1.705 0.140 -2.900 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.135 1.051 -3.541 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.682 -0.486 -3.367 1.00 0.00 O ATOM 0 HA ASP A 4 0.356 -1.309 -2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.941 -0.884 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.116 0.657 -0.904 1.00 0.00 H new ATOM 51 N THR A 5 1.679 0.251 0.183 1.00 0.00 N ATOM 52 CA THR A 5 3.021 0.629 0.706 1.00 0.00 C ATOM 53 C THR A 5 3.312 2.155 0.550 1.00 0.00 C ATOM 54 O THR A 5 4.211 2.548 -0.202 1.00 0.00 O ATOM 55 CB THR A 5 3.390 -0.040 2.079 1.00 0.00 C ATOM 56 OG1 THR A 5 2.305 0.202 3.028 1.00 0.00 O ATOM 57 CG2 THR A 5 3.559 -1.572 2.037 1.00 0.00 C ATOM 0 H THR A 5 0.952 0.294 0.897 1.00 0.00 H new ATOM 0 HA THR A 5 3.763 0.169 0.053 1.00 0.00 H new ATOM 0 HB THR A 5 4.346 0.403 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.524 -0.213 3.888 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.813 -1.937 3.032 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.627 -2.032 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.357 -1.831 1.341 1.00 0.00 H new ATOM 64 N GLY A 6 2.636 3.073 1.275 1.00 0.00 N ATOM 65 CA GLY A 6 2.639 4.537 1.024 1.00 0.00 C ATOM 66 C GLY A 6 2.320 4.794 -0.479 1.00 0.00 C ATOM 67 O GLY A 6 1.814 3.887 -1.143 1.00 0.00 O ATOM 0 H GLY A 6 2.057 2.812 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.899 5.029 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.610 4.961 1.281 1.00 0.00 H new ATOM 112 N ASP A 10 -6.644 2.944 -1.879 1.00 0.00 N ATOM 113 CA ASP A 10 -7.914 3.345 -1.218 1.00 0.00 C ATOM 114 C ASP A 10 -7.591 4.400 -0.092 1.00 0.00 C ATOM 115 O ASP A 10 -7.810 5.592 -0.301 1.00 0.00 O ATOM 116 CB ASP A 10 -8.737 2.098 -0.778 1.00 0.00 C ATOM 117 CG ASP A 10 -9.744 2.344 0.369 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.872 2.789 0.067 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.411 2.098 1.548 1.00 0.00 O ATOM 0 HA ASP A 10 -8.583 3.851 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.282 1.719 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.044 1.316 -0.469 1.00 0.00 H new ATOM 124 N GLY A 11 -6.969 4.000 1.031 1.00 0.00 N ATOM 125 CA GLY A 11 -6.822 4.779 2.288 1.00 0.00 C ATOM 126 C GLY A 11 -5.464 5.542 2.290 1.00 0.00 C ATOM 127 O GLY A 11 -5.476 6.775 2.372 1.00 0.00 O ATOM 0 H GLY A 11 -6.531 3.081 1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.646 5.487 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.874 4.110 3.147 1.00 0.00 H new