USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 52 hydrogens (3 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 2 THR OG1 : rot -12:sc= 0.0481! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -5.062 -5.213 -0.916 1.00 0.00 C HETATM 2 O ACE A 0 -6.206 -5.330 -0.521 1.00 0.00 O HETATM 3 CH3 ACE A 0 -4.595 -5.934 -2.165 1.00 0.00 C HETATM 0 H1 ACE A 0 -4.257 -5.205 -2.901 1.00 0.00 H new HETATM 0 H2 ACE A 0 -3.772 -6.603 -1.913 1.00 0.00 H new HETATM 0 H3 ACE A 0 -5.420 -6.513 -2.581 1.00 0.00 H new ATOM 7 N PHE A 1 -4.147 -4.485 -0.339 1.00 0.00 N ATOM 8 CA PHE A 1 -4.432 -3.721 0.885 1.00 0.00 C ATOM 9 C PHE A 1 -4.042 -2.268 0.647 1.00 0.00 C ATOM 10 O PHE A 1 -4.832 -1.500 0.136 1.00 0.00 O ATOM 11 CB PHE A 1 -3.642 -4.394 2.073 1.00 0.00 C ATOM 12 CG PHE A 1 -2.143 -4.624 1.776 1.00 0.00 C ATOM 13 CD1 PHE A 1 -1.735 -5.405 0.717 1.00 0.00 C ATOM 14 CD2 PHE A 1 -1.181 -4.044 2.579 1.00 0.00 C ATOM 15 CE1 PHE A 1 -0.399 -5.611 0.461 1.00 0.00 C ATOM 16 CE2 PHE A 1 0.159 -4.244 2.329 1.00 0.00 C ATOM 17 CZ PHE A 1 0.554 -5.028 1.268 1.00 0.00 C ATOM 0 H PHE A 1 -3.191 -4.392 -0.682 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.490 -3.730 1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.735 -3.767 2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.107 -5.351 2.310 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.475 -5.863 0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.482 -3.427 3.412 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.097 -6.229 -0.372 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.901 -3.785 2.966 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.604 -5.185 1.070 1.00 0.00 H new ATOM 27 N THR A 2 -2.842 -1.942 1.020 1.00 0.00 N ATOM 28 CA THR A 2 -2.299 -0.578 0.864 1.00 0.00 C ATOM 29 C THR A 2 -1.113 -0.504 -0.088 1.00 0.00 C ATOM 30 O THR A 2 -0.019 -0.133 0.291 1.00 0.00 O ATOM 31 CB THR A 2 -1.925 -0.104 2.256 1.00 0.00 C ATOM 32 OG1 THR A 2 -1.021 -1.068 2.778 1.00 0.00 O ATOM 33 CG2 THR A 2 -3.140 -0.244 3.143 1.00 0.00 C ATOM 0 H THR A 2 -2.189 -2.600 1.446 1.00 0.00 H new ATOM 0 HA THR A 2 -3.051 0.066 0.409 1.00 0.00 H new ATOM 0 HB THR A 2 -1.536 0.914 2.221 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.022 -1.862 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.895 0.091 4.151 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.953 0.364 2.746 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.450 -1.289 3.173 1.00 0.00 H new ATOM 41 N LEU A 3 -1.350 -0.861 -1.322 1.00 0.00 N ATOM 42 CA LEU A 3 -0.239 -0.808 -2.331 1.00 0.00 C ATOM 43 C LEU A 3 -0.283 0.613 -2.936 1.00 0.00 C ATOM 44 O LEU A 3 -0.147 0.842 -4.122 1.00 0.00 O ATOM 45 CB LEU A 3 -0.477 -1.872 -3.434 1.00 0.00 C ATOM 46 CG LEU A 3 -0.435 -3.342 -2.907 1.00 0.00 C ATOM 47 CD1 LEU A 3 0.869 -3.602 -2.113 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.646 -3.666 -2.011 1.00 0.00 C ATOM 0 H LEU A 3 -2.250 -1.184 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 3 0.730 -1.017 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.446 -1.690 -3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.278 -1.752 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.469 -3.992 -3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.878 -4.631 -1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.729 -3.436 -2.762 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.919 -2.922 -1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.578 -4.698 -1.666 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.652 -2.996 -1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.566 -3.534 -2.581 1.00 0.00 H new ATOM 60 N ASP A 4 -0.480 1.506 -2.005 1.00 0.00 N ATOM 61 CA ASP A 4 -0.583 2.975 -2.177 1.00 0.00 C ATOM 62 C ASP A 4 0.344 3.615 -1.145 1.00 0.00 C ATOM 63 O ASP A 4 1.075 4.540 -1.439 1.00 0.00 O ATOM 64 CB ASP A 4 -2.069 3.380 -1.968 1.00 0.00 C ATOM 65 CG ASP A 4 -2.723 2.515 -0.871 1.00 0.00 C ATOM 66 OD1 ASP A 4 -2.394 2.707 0.287 1.00 0.00 O ATOM 67 OD2 ASP A 4 -3.526 1.688 -1.265 1.00 0.00 O ATOM 0 H ASP A 4 -0.583 1.232 -1.028 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.283 3.309 -3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.128 4.433 -1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.617 3.265 -2.903 1.00 0.00 H new ATOM 72 N ALA A 5 0.270 3.080 0.044 1.00 0.00 N ATOM 73 CA ALA A 5 1.099 3.562 1.190 1.00 0.00 C ATOM 74 C ALA A 5 2.236 2.587 1.434 1.00 0.00 C ATOM 75 O ALA A 5 3.388 2.967 1.461 1.00 0.00 O ATOM 76 CB ALA A 5 0.264 3.632 2.466 1.00 0.00 C ATOM 0 H ALA A 5 -0.350 2.304 0.276 1.00 0.00 H new ATOM 0 HA ALA A 5 1.479 4.553 0.942 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.886 3.985 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.568 4.320 2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.122 2.641 2.703 1.00 0.00 H new ATOM 82 N ASP A 6 1.794 1.370 1.599 1.00 0.00 N ATOM 83 CA ASP A 6 2.606 0.138 1.869 1.00 0.00 C ATOM 84 C ASP A 6 2.038 -0.442 3.161 1.00 0.00 C ATOM 85 O ASP A 6 2.015 -1.638 3.375 1.00 0.00 O ATOM 86 CB ASP A 6 4.111 0.435 2.109 1.00 0.00 C ATOM 87 CG ASP A 6 4.855 -0.870 2.438 1.00 0.00 C ATOM 88 OD1 ASP A 6 4.901 -1.708 1.552 1.00 0.00 O ATOM 89 OD2 ASP A 6 5.334 -0.953 3.557 1.00 0.00 O ATOM 0 H ASP A 6 0.797 1.162 1.552 1.00 0.00 H new ATOM 0 HA ASP A 6 2.547 -0.526 1.007 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.545 0.898 1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.225 1.145 2.928 1.00 0.00 H new ATOM 94 N PHE A 7 1.589 0.474 3.974 1.00 0.00 N ATOM 95 CA PHE A 7 0.995 0.154 5.297 1.00 0.00 C ATOM 96 C PHE A 7 -0.432 0.696 5.459 1.00 0.00 C ATOM 97 O PHE A 7 -0.814 1.490 4.620 1.00 0.00 O ATOM 98 CB PHE A 7 1.913 0.734 6.380 1.00 0.00 C ATOM 99 CG PHE A 7 1.890 2.270 6.356 1.00 0.00 C ATOM 100 CD1 PHE A 7 2.388 2.983 5.283 1.00 0.00 C ATOM 101 CD2 PHE A 7 1.369 2.955 7.432 1.00 0.00 C ATOM 102 CE1 PHE A 7 2.367 4.362 5.289 1.00 0.00 C ATOM 103 CE2 PHE A 7 1.345 4.333 7.443 1.00 0.00 C ATOM 104 CZ PHE A 7 1.845 5.040 6.370 1.00 0.00 C ATOM 105 OXT PHE A 7 -1.060 0.288 6.420 1.00 0.00 O ATOM 0 H PHE A 7 1.612 1.472 3.763 1.00 0.00 H new ATOM 0 HA PHE A 7 0.916 -0.929 5.388 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.596 0.377 7.360 1.00 0.00 H new ATOM 0 HB3 PHE A 7 2.932 0.379 6.226 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.797 2.457 4.433 1.00 0.00 H new ATOM 0 HD2 PHE A 7 0.976 2.407 8.275 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.760 4.911 4.446 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.935 4.859 8.292 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.828 6.120 6.376 1.00 0.00 H new TER 115 PHE A 7