USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 70 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 -1.729 2.529 -4.866 1.00 51.22 N ATOM 9 CA LEU A 2 -1.081 3.652 -5.535 1.00 64.44 C ATOM 10 C LEU A 2 -2.108 4.688 -5.979 1.00 3.52 C ATOM 11 O LEU A 2 -1.754 5.806 -6.356 1.00 33.11 O ATOM 12 CB LEU A 2 -0.282 3.159 -6.744 1.00 34.44 C ATOM 13 CG LEU A 2 0.603 1.935 -6.509 1.00 25.44 C ATOM 14 CD1 LEU A 2 -0.165 0.655 -6.803 1.00 4.44 C ATOM 15 CD2 LEU A 2 1.860 2.013 -7.364 1.00 55.30 C ATOM 0 HA LEU A 2 -0.401 4.123 -4.825 1.00 64.44 H new ATOM 0 HB2 LEU A 2 -0.982 2.928 -7.547 1.00 34.44 H new ATOM 0 HB3 LEU A 2 0.348 3.976 -7.096 1.00 34.44 H new ATOM 0 HG LEU A 2 0.901 1.923 -5.461 1.00 25.44 H new ATOM 0 HD11 LEU A 2 0.482 -0.205 -6.630 1.00 4.44 H new ATOM 0 HD12 LEU A 2 -1.034 0.593 -6.148 1.00 4.44 H new ATOM 0 HD13 LEU A 2 -0.494 0.659 -7.842 1.00 4.44 H new ATOM 0 HD21 LEU A 2 2.478 1.133 -7.184 1.00 55.30 H new ATOM 0 HD22 LEU A 2 1.582 2.051 -8.417 1.00 55.30 H new ATOM 0 HD23 LEU A 2 2.422 2.910 -7.104 1.00 55.30 H new ATOM 27 N PHE A 3 -3.381 4.311 -5.929 1.00 0.30 N ATOM 28 CA PHE A 3 -4.460 5.209 -6.324 1.00 72.34 C ATOM 29 C PHE A 3 -4.372 6.531 -5.568 1.00 53.34 C ATOM 30 O PHE A 3 -4.817 7.569 -6.057 1.00 10.00 O ATOM 31 CB PHE A 3 -5.818 4.552 -6.069 1.00 31.53 C ATOM 32 CG PHE A 3 -6.403 3.892 -7.285 1.00 13.13 C ATOM 33 CD1 PHE A 3 -5.619 3.092 -8.100 1.00 53.34 C ATOM 34 CD2 PHE A 3 -7.738 4.073 -7.612 1.00 65.53 C ATOM 35 CE1 PHE A 3 -6.155 2.484 -9.220 1.00 22.31 C ATOM 36 CE2 PHE A 3 -8.279 3.466 -8.730 1.00 44.22 C ATOM 37 CZ PHE A 3 -7.486 2.672 -9.536 1.00 31.13 C ATOM 0 H PHE A 3 -3.691 3.390 -5.619 1.00 0.30 H new ATOM 0 HA PHE A 3 -4.357 5.413 -7.390 1.00 72.34 H new ATOM 0 HB2 PHE A 3 -5.710 3.809 -5.279 1.00 31.53 H new ATOM 0 HB3 PHE A 3 -6.515 5.307 -5.704 1.00 31.53 H new ATOM 0 HD1 PHE A 3 -4.577 2.942 -7.858 1.00 53.34 H new ATOM 0 HD2 PHE A 3 -8.362 4.695 -6.987 1.00 65.53 H new ATOM 0 HE1 PHE A 3 -5.533 1.862 -9.847 1.00 22.31 H new ATOM 0 HE2 PHE A 3 -9.321 3.612 -8.973 1.00 44.22 H new ATOM 0 HZ PHE A 3 -7.906 2.199 -10.411 1.00 31.13 H new ATOM 47 N GLY A 4 -3.795 6.485 -4.371 1.00 70.24 N ATOM 48 CA GLY A 4 -3.659 7.684 -3.566 1.00 54.41 C ATOM 49 C GLY A 4 -2.320 8.366 -3.762 1.00 42.02 C ATOM 50 O GLY A 4 -2.143 9.525 -3.385 1.00 74.35 O ATOM 0 H GLY A 4 -3.419 5.638 -3.945 1.00 70.24 H new ATOM 0 HA2 GLY A 4 -4.458 8.380 -3.819 1.00 54.41 H new ATOM 0 HA3 GLY A 4 -3.782 7.427 -2.514 1.00 54.41 H new ATOM 54 N VAL A 5 -1.371 7.645 -4.352 1.00 55.23 N ATOM 55 CA VAL A 5 -0.040 8.187 -4.597 1.00 53.12 C ATOM 56 C VAL A 5 0.028 8.886 -5.950 1.00 40.23 C ATOM 57 O VAL A 5 0.831 9.799 -6.150 1.00 71.22 O ATOM 58 CB VAL A 5 1.033 7.083 -4.547 1.00 51.52 C ATOM 59 CG1 VAL A 5 2.426 7.691 -4.601 1.00 65.20 C ATOM 60 CG2 VAL A 5 0.862 6.231 -3.299 1.00 72.21 C ATOM 0 H VAL A 5 -1.500 6.684 -4.669 1.00 55.23 H new ATOM 0 HA VAL A 5 0.158 8.911 -3.807 1.00 53.12 H new ATOM 0 HB VAL A 5 0.909 6.439 -5.418 1.00 51.52 H new ATOM 0 HG11 VAL A 5 3.171 6.897 -4.565 1.00 65.20 H new ATOM 0 HG12 VAL A 5 2.541 8.255 -5.527 1.00 65.20 H new ATOM 0 HG13 VAL A 5 2.565 8.358 -3.750 1.00 65.20 H new ATOM 0 HG21 VAL A 5 1.628 5.456 -3.280 1.00 72.21 H new ATOM 0 HG22 VAL A 5 0.959 6.859 -2.414 1.00 72.21 H new ATOM 0 HG23 VAL A 5 -0.124 5.766 -3.308 1.00 72.21 H new ATOM 70 N LEU A 6 -0.819 8.453 -6.877 1.00 53.01 N ATOM 71 CA LEU A 6 -0.856 9.038 -8.213 1.00 73.32 C ATOM 72 C LEU A 6 -1.761 10.265 -8.246 1.00 13.15 C ATOM 73 O LEU A 6 -1.503 11.220 -8.977 1.00 62.05 O ATOM 74 CB LEU A 6 -1.343 8.004 -9.230 1.00 51.13 C ATOM 75 CG LEU A 6 -1.382 8.464 -10.688 1.00 64.42 C ATOM 76 CD1 LEU A 6 -0.373 7.686 -11.520 1.00 0.43 C ATOM 77 CD2 LEU A 6 -2.783 8.305 -11.261 1.00 23.14 C ATOM 0 H LEU A 6 -1.489 7.699 -6.728 1.00 53.01 H new ATOM 0 HA LEU A 6 0.155 9.349 -8.475 1.00 73.32 H new ATOM 0 HB2 LEU A 6 -0.699 7.127 -9.164 1.00 51.13 H new ATOM 0 HB3 LEU A 6 -2.345 7.686 -8.943 1.00 51.13 H new ATOM 0 HG LEU A 6 -1.115 9.520 -10.723 1.00 64.42 H new ATOM 0 HD11 LEU A 6 -0.415 8.027 -12.555 1.00 0.43 H new ATOM 0 HD12 LEU A 6 0.629 7.850 -11.124 1.00 0.43 H new ATOM 0 HD13 LEU A 6 -0.610 6.623 -11.478 1.00 0.43 H new ATOM 0 HD21 LEU A 6 -2.791 8.637 -12.299 1.00 23.14 H new ATOM 0 HD22 LEU A 6 -3.079 7.257 -11.213 1.00 23.14 H new ATOM 0 HD23 LEU A 6 -3.483 8.907 -10.682 1.00 23.14 H new ATOM 89 N ALA A 7 -2.822 10.233 -7.446 1.00 11.05 N ATOM 90 CA ALA A 7 -3.763 11.344 -7.379 1.00 41.34 C ATOM 91 C ALA A 7 -3.156 12.535 -6.645 1.00 22.34 C ATOM 92 O ALA A 7 -3.378 13.687 -7.017 1.00 34.10 O ATOM 93 CB ALA A 7 -5.052 10.905 -6.701 1.00 72.24 C ATOM 0 H ALA A 7 -3.051 9.449 -6.835 1.00 11.05 H new ATOM 0 HA ALA A 7 -3.990 11.656 -8.398 1.00 41.34 H new ATOM 0 HB1 ALA A 7 -5.745 11.745 -6.658 1.00 72.24 H new ATOM 0 HB2 ALA A 7 -5.503 10.091 -7.269 1.00 72.24 H new ATOM 0 HB3 ALA A 7 -4.833 10.564 -5.689 1.00 72.24 H new ATOM 99 N LYS A 8 -2.388 12.249 -5.598 1.00 51.24 N ATOM 100 CA LYS A 8 -1.748 13.296 -4.811 1.00 24.34 C ATOM 101 C LYS A 8 -0.866 14.176 -5.690 1.00 42.21 C ATOM 102 O LYS A 8 -0.627 15.342 -5.377 1.00 4.53 O ATOM 103 CB LYS A 8 -0.911 12.678 -3.688 1.00 32.31 C ATOM 104 CG LYS A 8 0.373 12.027 -4.173 1.00 53.33 C ATOM 105 CD LYS A 8 1.579 12.916 -3.918 1.00 32.50 C ATOM 106 CE LYS A 8 2.207 12.627 -2.563 1.00 60.42 C ATOM 107 NZ LYS A 8 2.578 13.878 -1.846 1.00 23.42 N ATOM 0 H LYS A 8 -2.194 11.301 -5.276 1.00 51.24 H new ATOM 0 HA LYS A 8 -2.530 13.917 -4.375 1.00 24.34 H new ATOM 0 HB2 LYS A 8 -0.664 13.453 -2.962 1.00 32.31 H new ATOM 0 HB3 LYS A 8 -1.512 11.933 -3.167 1.00 32.31 H new ATOM 0 HG2 LYS A 8 0.511 11.071 -3.668 1.00 53.33 H new ATOM 0 HG3 LYS A 8 0.295 11.815 -5.239 1.00 53.33 H new ATOM 0 HD2 LYS A 8 2.319 12.762 -4.704 1.00 32.50 H new ATOM 0 HD3 LYS A 8 1.278 13.962 -3.965 1.00 32.50 H new ATOM 0 HE2 LYS A 8 1.509 12.053 -1.954 1.00 60.42 H new ATOM 0 HE3 LYS A 8 3.095 12.009 -2.698 1.00 60.42 H new ATOM 0 HZ1 LYS A 8 3.003 13.639 -0.927 1.00 23.42 H new ATOM 0 HZ2 LYS A 8 3.264 14.414 -2.415 1.00 23.42 H new ATOM 0 HZ3 LYS A 8 1.727 14.456 -1.694 1.00 23.42 H new ATOM 121 N VAL A 9 -0.386 13.611 -6.793 1.00 62.04 N ATOM 122 CA VAL A 9 0.467 14.346 -7.720 1.00 24.43 C ATOM 123 C VAL A 9 -0.293 15.494 -8.374 1.00 63.10 C ATOM 124 O VAL A 9 0.291 16.521 -8.719 1.00 13.12 O ATOM 125 CB VAL A 9 1.028 13.423 -8.819 1.00 14.24 C ATOM 126 CG1 VAL A 9 1.991 14.185 -9.716 1.00 0.22 C ATOM 127 CG2 VAL A 9 1.707 12.211 -8.201 1.00 24.25 C ATOM 0 H VAL A 9 -0.573 12.646 -7.067 1.00 62.04 H new ATOM 0 HA VAL A 9 1.295 14.749 -7.137 1.00 24.43 H new ATOM 0 HB VAL A 9 0.199 13.072 -9.433 1.00 14.24 H new ATOM 0 HG11 VAL A 9 2.377 13.517 -10.486 1.00 0.22 H new ATOM 0 HG12 VAL A 9 1.468 15.018 -10.187 1.00 0.22 H new ATOM 0 HG13 VAL A 9 2.819 14.567 -9.119 1.00 0.22 H new ATOM 0 HG21 VAL A 9 2.097 11.570 -8.992 1.00 24.25 H new ATOM 0 HG22 VAL A 9 2.527 12.540 -7.562 1.00 24.25 H new ATOM 0 HG23 VAL A 9 0.984 11.653 -7.605 1.00 24.25 H new