USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N ARG A 2 -0.730 4.312 2.217 1.00 0.00 N ATOM 14 CA ARG A 2 -1.222 4.695 0.905 1.00 0.00 C ATOM 15 C ARG A 2 -0.799 3.665 -0.145 1.00 0.00 C ATOM 16 O ARG A 2 -1.642 2.985 -0.727 1.00 0.00 O ATOM 17 CB ARG A 2 -0.695 6.073 0.498 1.00 0.00 C ATOM 18 CG ARG A 2 -1.543 6.675 -0.624 1.00 0.00 C ATOM 19 CD ARG A 2 -1.224 6.016 -1.966 1.00 0.00 C ATOM 20 NE ARG A 2 -2.161 4.898 -2.218 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.468 4.433 -3.436 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.914 4.987 -4.524 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.329 3.416 -3.568 1.00 0.00 N ATOM 0 HA ARG A 2 -2.310 4.736 0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.702 6.739 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.341 5.988 0.170 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.601 6.547 -0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.359 7.747 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.298 6.751 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.198 5.648 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.601 4.453 -1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.259 5.762 -4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.148 4.633 -5.452 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.752 2.995 -2.741 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.562 3.062 -4.496 1.00 0.00 H new ATOM 37 N LEU A 3 0.507 3.582 -0.353 1.00 0.00 N ATOM 38 CA LEU A 3 1.053 2.647 -1.320 1.00 0.00 C ATOM 39 C LEU A 3 1.006 1.232 -0.738 1.00 0.00 C ATOM 40 O LEU A 3 0.805 0.264 -1.470 1.00 0.00 O ATOM 41 CB LEU A 3 2.451 3.085 -1.760 1.00 0.00 C ATOM 42 CG LEU A 3 3.456 1.960 -2.018 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.764 1.193 -0.731 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.968 1.034 -3.134 1.00 0.00 C ATOM 0 H LEU A 3 1.203 4.148 0.133 1.00 0.00 H new ATOM 0 HA LEU A 3 0.447 2.640 -2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.355 3.676 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.862 3.744 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 3 4.390 2.408 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.481 0.399 -0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.186 1.875 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.845 0.757 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.701 0.244 -3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.014 0.591 -2.848 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.841 1.607 -4.053 1.00 0.00 H new ATOM 56 N TYR A 4 1.193 1.159 0.571 1.00 0.00 N ATOM 57 CA TYR A 4 1.173 -0.121 1.259 1.00 0.00 C ATOM 58 C TYR A 4 -0.254 -0.524 1.628 1.00 0.00 C ATOM 59 O TYR A 4 -0.484 -1.625 2.128 1.00 0.00 O ATOM 60 CB TYR A 4 1.982 0.078 2.543 1.00 0.00 C ATOM 61 CG TYR A 4 3.253 0.908 2.354 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.184 2.287 2.348 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.472 0.278 2.191 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.382 3.067 2.172 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.668 1.058 2.015 1.00 0.00 C ATOM 66 CZ TYR A 4 5.565 2.415 2.014 1.00 0.00 C ATOM 67 OH TYR A 4 6.695 3.152 1.846 1.00 0.00 O ATOM 0 H TYR A 4 1.359 1.965 1.174 1.00 0.00 H new ATOM 0 HA TYR A 4 1.584 -0.905 0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.350 0.564 3.287 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.254 -0.898 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.232 2.781 2.475 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.527 -0.801 2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.342 4.146 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.626 0.577 1.886 1.00 0.00 H new ATOM 0 HH TYR A 4 7.464 2.553 1.747 1.00 0.00 H new ATOM 77 N SER A 5 -1.179 0.389 1.366 1.00 0.00 N ATOM 78 CA SER A 5 -2.579 0.141 1.665 1.00 0.00 C ATOM 79 C SER A 5 -3.225 -0.651 0.526 1.00 0.00 C ATOM 80 O SER A 5 -4.414 -0.961 0.579 1.00 0.00 O ATOM 81 CB SER A 5 -3.333 1.453 1.894 1.00 0.00 C ATOM 82 OG SER A 5 -3.660 1.649 3.267 1.00 0.00 O ATOM 0 H SER A 5 -0.986 1.300 0.950 1.00 0.00 H new ATOM 0 HA SER A 5 -2.635 -0.444 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.724 2.287 1.544 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.247 1.454 1.300 1.00 0.00 H new ATOM 0 HG SER A 5 -4.139 2.498 3.371 1.00 0.00 H new ATOM 88 N PHE A 6 -2.413 -0.954 -0.475 1.00 0.00 N ATOM 89 CA PHE A 6 -2.892 -1.703 -1.625 1.00 0.00 C ATOM 90 C PHE A 6 -2.946 -3.201 -1.319 1.00 0.00 C ATOM 91 O PHE A 6 -2.374 -4.010 -2.049 1.00 0.00 O ATOM 92 CB PHE A 6 -1.894 -1.464 -2.760 1.00 0.00 C ATOM 93 CG PHE A 6 -0.445 -1.791 -2.396 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.158 -2.358 -1.194 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.556 -1.517 -3.274 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.188 -2.663 -0.856 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.901 -1.822 -2.937 1.00 0.00 C ATOM 98 CZ PHE A 6 2.189 -2.388 -1.734 1.00 0.00 C ATOM 0 H PHE A 6 -1.427 -0.695 -0.514 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.898 -1.376 -1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.186 -2.067 -3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.953 -0.420 -3.068 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.953 -2.577 -0.496 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.328 -1.067 -4.229 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.416 -3.113 0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.695 -1.605 -3.636 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.212 -2.619 -1.477 1.00 0.00 H new