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+ 161:sc= 1.34 (180deg=0.0239!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.432 2.305 -1.557 1.00 0.00 N ATOM 2 CA CYS A 1 2.338 3.288 -0.928 1.00 0.00 C ATOM 3 C CYS A 1 1.632 4.669 -0.625 1.00 0.00 C ATOM 4 O CYS A 1 0.511 4.889 -1.095 1.00 0.00 O ATOM 5 CB CYS A 1 3.584 3.487 -1.836 1.00 0.00 C ATOM 6 SG CYS A 1 4.262 1.951 -2.524 1.00 0.00 S ATOM 0 H1 CYS A 1 1.993 1.562 -2.020 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.824 1.877 -0.829 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.839 2.783 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 1 2.644 2.890 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.318 4.152 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.362 3.988 -1.260 1.00 0.00 H new ATOM 13 N PRO A 2 2.235 5.653 0.104 1.00 0.00 N ATOM 14 CA PRO A 2 1.752 7.070 0.092 1.00 0.00 C ATOM 15 C PRO A 2 1.908 7.876 -1.252 1.00 0.00 C ATOM 16 O PRO A 2 1.073 8.724 -1.566 1.00 0.00 O ATOM 17 CB PRO A 2 2.582 7.682 1.245 1.00 0.00 C ATOM 18 CG PRO A 2 3.157 6.502 2.034 1.00 0.00 C ATOM 19 CD PRO A 2 3.418 5.452 0.959 1.00 0.00 C ATOM 0 HA PRO A 2 0.669 7.114 0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.379 8.315 0.856 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.959 8.309 1.882 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.072 6.777 2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.455 6.141 2.786 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.352 5.627 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.469 4.443 1.367 1.00 0.00 H new ATOM 27 N PHE A 3 3.012 7.658 -1.987 1.00 0.00 N ATOM 28 CA PHE A 3 3.498 8.593 -3.049 1.00 0.00 C ATOM 29 C PHE A 3 3.078 8.230 -4.517 1.00 0.00 C ATOM 30 O PHE A 3 2.741 9.126 -5.293 1.00 0.00 O ATOM 31 CB PHE A 3 5.056 8.725 -2.926 1.00 0.00 C ATOM 32 CG PHE A 3 5.660 8.846 -1.506 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.513 10.006 -0.740 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.166 7.688 -0.909 1.00 0.00 C ATOM 35 CE1 PHE A 3 5.851 9.999 0.615 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.502 7.681 0.441 1.00 0.00 C ATOM 37 CZ PHE A 3 6.327 8.830 1.205 1.00 0.00 C ATOM 0 H PHE A 3 3.601 6.833 -1.872 1.00 0.00 H new ATOM 0 HA PHE A 3 3.003 9.547 -2.867 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.505 7.856 -3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.364 9.601 -3.497 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.137 10.910 -1.197 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.297 6.793 -1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.744 10.898 1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.898 6.785 0.895 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.561 8.816 2.259 1.00 0.00 H new ATOM 47 N VAL A 4 3.169 6.946 -4.915 1.00 0.00 N ATOM 48 CA VAL A 4 2.766 6.466 -6.280 1.00 0.00 C ATOM 49 C VAL A 4 2.265 4.976 -6.275 1.00 0.00 C ATOM 50 O VAL A 4 1.178 4.702 -6.789 1.00 0.00 O ATOM 51 CB VAL A 4 3.881 6.768 -7.350 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.157 5.891 -7.284 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.321 6.682 -8.786 1.00 0.00 C ATOM 0 H VAL A 4 3.521 6.203 -4.312 1.00 0.00 H new ATOM 0 HA VAL A 4 1.895 7.044 -6.588 1.00 0.00 H new ATOM 0 HB VAL A 4 4.189 7.781 -7.091 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.848 6.195 -8.070 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.635 6.016 -6.312 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.887 4.844 -7.423 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.116 6.896 -9.500 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.932 5.680 -8.965 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.519 7.410 -8.908 1.00 0.00 H new ATOM 63 N CYS A 5 3.069 4.032 -5.746 1.00 0.00 N ATOM 64 CA CYS A 5 2.731 2.591 -5.713 1.00 0.00 C ATOM 65 C CYS A 5 1.819 2.161 -4.525 1.00 0.00 C ATOM 66 O CYS A 5 1.974 1.041 -3.975 1.00 0.00 O ATOM 67 CB CYS A 5 4.104 1.879 -5.726 1.00 0.00 C ATOM 68 SG CYS A 5 5.150 2.301 -4.301 1.00 0.00 S ATOM 69 OXT CYS A 5 0.964 2.952 -4.066 1.00 0.00 O ATOM 0 H CYS A 5 3.974 4.246 -5.328 1.00 0.00 H new ATOM 0 HA CYS A 5 2.112 2.315 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.946 0.801 -5.744 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.631 2.139 -6.644 1.00 0.00 H new