USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 36 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.384 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 1.148 -0.894 -4.560 1.00 0.00 N ATOM 23 CA CYS A 2 0.870 -1.667 -3.321 1.00 0.00 C ATOM 24 C CYS A 2 2.117 -1.869 -2.400 1.00 0.00 C ATOM 25 O CYS A 2 2.981 -2.711 -2.661 1.00 0.00 O ATOM 26 CB CYS A 2 0.228 -2.990 -3.801 1.00 0.00 C ATOM 27 SG CYS A 2 0.041 -4.187 -2.461 1.00 0.00 S ATOM 0 HA CYS A 2 0.196 -1.117 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.749 -2.780 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.842 -3.424 -4.590 1.00 0.00 H new ATOM 32 N PHE A 3 2.179 -1.106 -1.293 1.00 0.00 N ATOM 33 CA PHE A 3 3.211 -1.279 -0.233 1.00 0.00 C ATOM 34 C PHE A 3 2.566 -0.902 1.140 1.00 0.00 C ATOM 35 O PHE A 3 2.552 0.268 1.536 1.00 0.00 O ATOM 36 CB PHE A 3 4.472 -0.443 -0.606 1.00 0.00 C ATOM 37 CG PHE A 3 5.703 -0.713 0.275 1.00 0.00 C ATOM 38 CD1 PHE A 3 6.553 -1.786 -0.013 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.981 0.107 1.374 1.00 0.00 C ATOM 40 CE1 PHE A 3 7.663 -2.038 0.790 1.00 0.00 C ATOM 41 CE2 PHE A 3 7.091 -0.147 2.177 1.00 0.00 C ATOM 42 CZ PHE A 3 7.931 -1.219 1.884 1.00 0.00 C ATOM 0 H PHE A 3 1.520 -0.351 -1.101 1.00 0.00 H new ATOM 0 HA PHE A 3 3.553 -2.311 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.733 -0.647 -1.644 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.221 0.616 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.348 -2.422 -0.862 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.333 0.940 1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 3 8.316 -2.868 0.564 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.300 0.487 3.026 1.00 0.00 H new ATOM 0 HZ PHE A 3 8.792 -1.415 2.506 1.00 0.00 H new ATOM 76 N LYS A 5 -0.585 0.162 3.313 1.00 0.00 N ATOM 77 CA LYS A 5 -1.979 0.699 3.259 1.00 0.00 C ATOM 78 C LYS A 5 -2.539 1.129 1.856 1.00 0.00 C ATOM 79 O LYS A 5 -3.748 1.013 1.636 1.00 0.00 O ATOM 80 CB LYS A 5 -2.122 1.791 4.357 1.00 0.00 C ATOM 81 CG LYS A 5 -3.568 2.195 4.741 1.00 0.00 C ATOM 82 CD LYS A 5 -4.364 1.084 5.464 1.00 0.00 C ATOM 83 CE LYS A 5 -5.795 1.512 5.823 1.00 0.00 C ATOM 84 NZ LYS A 5 -6.497 0.412 6.508 1.00 0.00 N ATOM 0 HA LYS A 5 -2.640 -0.143 3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.615 1.440 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.595 2.684 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.529 3.075 5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.105 2.482 3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.403 0.200 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.836 0.799 6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.769 2.393 6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.336 1.792 4.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.464 0.712 6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.536 -0.418 5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.987 0.164 7.380 1.00 0.00 H new ATOM 97 N THR A 6 -1.689 1.522 0.889 1.00 0.00 N ATOM 98 CA THR A 6 -2.068 1.588 -0.562 1.00 0.00 C ATOM 99 C THR A 6 -2.663 0.285 -1.212 1.00 0.00 C ATOM 100 O THR A 6 -3.477 0.398 -2.129 1.00 0.00 O ATOM 101 CB THR A 6 -0.878 2.106 -1.428 1.00 0.00 C ATOM 102 OG1 THR A 6 0.242 1.231 -1.330 1.00 0.00 O ATOM 103 CG2 THR A 6 -0.382 3.526 -1.115 1.00 0.00 C ATOM 0 H THR A 6 -0.726 1.803 1.074 1.00 0.00 H new ATOM 0 HA THR A 6 -2.899 2.293 -0.560 1.00 0.00 H new ATOM 0 HB THR A 6 -1.299 2.133 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.975 1.575 -1.882 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.446 3.777 -1.778 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.195 4.237 -1.264 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.044 3.573 -0.080 1.00 0.00 H new ATOM 111 N CYS A 7 -2.307 -0.929 -0.739 1.00 0.00 N ATOM 112 CA CYS A 7 -3.020 -2.185 -1.100 1.00 0.00 C ATOM 113 C CYS A 7 -4.531 -2.269 -0.679 1.00 0.00 C ATOM 114 O CYS A 7 -5.351 -2.781 -1.448 1.00 0.00 O ATOM 115 CB CYS A 7 -2.243 -3.369 -0.475 1.00 0.00 C ATOM 116 SG CYS A 7 -0.461 -3.286 -0.749 1.00 0.00 S ATOM 0 H CYS A 7 -1.524 -1.071 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.043 -2.215 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.437 -3.395 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.623 -4.302 -0.890 1.00 0.00 H new