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 -0.216 -1.122 -1.405 1.00 0.00 N ATOM 40 CA ASP A 4 0.736 -0.358 -2.256 1.00 0.00 C ATOM 41 C ASP A 4 2.112 -0.254 -1.529 1.00 0.00 C ATOM 42 O ASP A 4 3.105 -0.753 -2.065 1.00 0.00 O ATOM 43 CB ASP A 4 0.084 0.991 -2.685 1.00 0.00 C ATOM 44 CG ASP A 4 0.232 1.376 -4.164 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.359 1.732 -4.573 1.00 0.00 O ATOM 46 OD2 ASP A 4 -0.760 1.320 -4.924 1.00 0.00 O ATOM 0 HA ASP A 4 0.952 -0.872 -3.192 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.979 0.949 -2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.515 1.788 -2.079 1.00 0.00 H new ATOM 51 N THR A 5 2.269 0.440 -0.385 1.00 0.00 N ATOM 52 CA THR A 5 3.538 1.085 0.055 1.00 0.00 C ATOM 53 C THR A 5 3.605 2.586 -0.360 1.00 0.00 C ATOM 54 O THR A 5 3.919 2.862 -1.524 1.00 0.00 O ATOM 55 CB THR A 5 4.001 0.714 1.511 1.00 0.00 C ATOM 56 OG1 THR A 5 2.858 0.779 2.414 1.00 0.00 O ATOM 57 CG2 THR A 5 4.571 -0.710 1.674 1.00 0.00 C ATOM 0 H THR A 5 1.506 0.575 0.278 1.00 0.00 H new ATOM 0 HA THR A 5 4.344 0.624 -0.516 1.00 0.00 H new ATOM 0 HB THR A 5 4.791 1.430 1.735 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.145 0.546 3.322 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.862 -0.869 2.712 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.812 -1.440 1.394 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.443 -0.829 1.031 1.00 0.00 H new ATOM 64 N GLY A 6 3.289 3.598 0.477 1.00 0.00 N ATOM 65 CA GLY A 6 3.773 4.996 0.328 1.00 0.00 C ATOM 66 C GLY A 6 2.634 5.877 -0.266 1.00 0.00 C ATOM 67 O GLY A 6 1.469 5.633 0.055 1.00 0.00 O ATOM 0 H GLY A 6 2.683 3.470 1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.085 5.389 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.646 5.023 -0.324 1.00 0.00 H new ATOM 112 N ASP A 10 -5.935 2.685 -2.585 1.00 0.00 N ATOM 113 CA ASP A 10 -7.339 2.605 -2.091 1.00 0.00 C ATOM 114 C ASP A 10 -7.343 2.469 -0.534 1.00 0.00 C ATOM 115 O ASP A 10 -8.421 2.457 0.062 1.00 0.00 O ATOM 116 CB ASP A 10 -8.103 1.495 -2.871 1.00 0.00 C ATOM 117 CG ASP A 10 -9.355 1.938 -3.639 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.387 2.267 -3.009 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.318 1.940 -4.890 1.00 0.00 O ATOM 0 HA ASP A 10 -7.891 3.523 -2.293 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.412 1.038 -3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.394 0.719 -2.163 1.00 0.00 H new ATOM 124 N GLY A 11 -6.191 2.410 0.168 1.00 0.00 N ATOM 125 CA GLY A 11 -6.041 2.700 1.618 1.00 0.00 C ATOM 126 C GLY A 11 -4.830 3.653 1.853 1.00 0.00 C ATOM 127 O GLY A 11 -4.880 4.798 1.398 1.00 0.00 O ATOM 0 H GLY A 11 -5.307 2.151 -0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.953 3.158 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.895 1.771 2.169 1.00 0.00 H new