USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 35 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 1 CYS N :NH3+ 163:sc= 1.35 (180deg=-0.281!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.583 2.245 -1.432 1.00 0.00 N ATOM 2 CA CYS A 1 2.464 3.275 -0.849 1.00 0.00 C ATOM 3 C CYS A 1 1.682 4.604 -0.504 1.00 0.00 C ATOM 4 O CYS A 1 0.541 4.764 -0.948 1.00 0.00 O ATOM 5 CB CYS A 1 3.602 3.562 -1.865 1.00 0.00 C ATOM 6 SG CYS A 1 4.357 2.085 -2.595 1.00 0.00 S ATOM 0 H1 CYS A 1 2.161 1.519 -1.901 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.018 1.804 -0.678 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.948 2.685 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 1 2.870 2.904 0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.206 4.185 -2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.379 4.141 -1.366 1.00 0.00 H new ATOM 13 N PRO A 2 2.247 5.620 0.207 1.00 0.00 N ATOM 14 CA PRO A 2 1.727 7.024 0.133 1.00 0.00 C ATOM 15 C PRO A 2 1.807 7.767 -1.255 1.00 0.00 C ATOM 16 O PRO A 2 0.920 8.553 -1.586 1.00 0.00 O ATOM 17 CB PRO A 2 2.583 7.723 1.213 1.00 0.00 C ATOM 18 CG PRO A 2 3.222 6.601 2.035 1.00 0.00 C ATOM 19 CD PRO A 2 3.463 5.486 1.026 1.00 0.00 C ATOM 0 HA PRO A 2 0.647 7.039 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.345 8.356 0.758 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.968 8.366 1.842 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.154 6.927 2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.564 6.274 2.840 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.374 5.636 0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.543 4.507 1.498 1.00 0.00 H new ATOM 27 N PHE A 3 2.907 7.577 -2.007 1.00 0.00 N ATOM 28 CA PHE A 3 3.344 8.532 -3.071 1.00 0.00 C ATOM 29 C PHE A 3 2.909 8.157 -4.533 1.00 0.00 C ATOM 30 O PHE A 3 2.340 8.993 -5.235 1.00 0.00 O ATOM 31 CB PHE A 3 4.898 8.712 -2.958 1.00 0.00 C ATOM 32 CG PHE A 3 5.500 8.921 -1.549 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.359 10.123 -0.845 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.032 7.804 -0.899 1.00 0.00 C ATOM 35 CE1 PHE A 3 5.715 10.188 0.503 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.397 7.874 0.442 1.00 0.00 C ATOM 37 CZ PHE A 3 6.221 9.061 1.146 1.00 0.00 C ATOM 0 H PHE A 3 3.520 6.769 -1.905 1.00 0.00 H new ATOM 0 HA PHE A 3 2.824 9.473 -2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.370 7.833 -3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.182 9.566 -3.573 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.975 11.000 -1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.161 6.879 -1.442 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.598 11.113 1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.816 7.009 0.935 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.477 9.109 2.194 1.00 0.00 H new ATOM 47 N VAL A 4 3.247 6.944 -5.017 1.00 0.00 N ATOM 48 CA VAL A 4 3.010 6.505 -6.440 1.00 0.00 C ATOM 49 C VAL A 4 2.703 4.961 -6.640 1.00 0.00 C ATOM 50 O VAL A 4 2.506 4.523 -7.778 1.00 0.00 O ATOM 51 CB VAL A 4 4.209 7.031 -7.328 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.465 6.123 -7.338 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.808 7.324 -8.792 1.00 0.00 C ATOM 0 H VAL A 4 3.694 6.228 -4.444 1.00 0.00 H new ATOM 0 HA VAL A 4 2.076 6.957 -6.772 1.00 0.00 H new ATOM 0 HB VAL A 4 4.473 7.962 -6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.231 6.568 -7.974 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.850 6.023 -6.323 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.199 5.139 -7.724 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.678 7.681 -9.343 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.434 6.412 -9.256 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.029 8.086 -8.810 1.00 0.00 H new ATOM 63 N CYS A 5 2.712 4.139 -5.574 1.00 0.00 N ATOM 64 CA CYS A 5 2.540 2.671 -5.651 1.00 0.00 C ATOM 65 C CYS A 5 1.719 2.156 -4.427 1.00 0.00 C ATOM 66 O CYS A 5 2.002 1.060 -3.882 1.00 0.00 O ATOM 67 CB CYS A 5 3.953 2.050 -5.769 1.00 0.00 C ATOM 68 SG CYS A 5 5.078 2.524 -4.424 1.00 0.00 S ATOM 69 OXT CYS A 5 0.825 2.877 -3.920 1.00 0.00 O ATOM 0 H CYS A 5 2.841 4.478 -4.621 1.00 0.00 H new ATOM 0 HA CYS A 5 1.961 2.371 -6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.862 0.964 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.393 2.349 -6.720 1.00 0.00 H new TER 74 CYS A 5