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+ 151:sc= 0.953 (180deg=-1.21!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.686 2.121 -1.318 1.00 0.00 N ATOM 2 CA CYS A 1 2.425 3.160 -0.564 1.00 0.00 C ATOM 3 C CYS A 1 1.614 4.509 -0.405 1.00 0.00 C ATOM 4 O CYS A 1 0.479 4.585 -0.885 1.00 0.00 O ATOM 5 CB CYS A 1 3.774 3.341 -1.308 1.00 0.00 C ATOM 6 SG CYS A 1 3.564 4.423 -2.736 1.00 0.00 S ATOM 0 H1 CYS A 1 2.362 1.500 -1.807 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.112 1.557 -0.660 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.064 2.575 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 1 2.590 2.849 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.517 3.762 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.151 2.371 -1.631 1.00 0.00 H new ATOM 13 N PRO A 2 2.136 5.617 0.198 1.00 0.00 N ATOM 14 CA PRO A 2 1.599 6.988 -0.066 1.00 0.00 C ATOM 15 C PRO A 2 1.856 7.635 -1.478 1.00 0.00 C ATOM 16 O PRO A 2 1.015 8.372 -1.988 1.00 0.00 O ATOM 17 CB PRO A 2 2.270 7.796 1.063 1.00 0.00 C ATOM 18 CG PRO A 2 2.972 6.791 1.980 1.00 0.00 C ATOM 19 CD PRO A 2 3.314 5.611 1.084 1.00 0.00 C ATOM 0 HA PRO A 2 0.509 6.967 -0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.986 8.509 0.653 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.529 8.371 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.869 7.222 2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.324 6.487 2.802 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.247 5.757 0.539 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.413 4.679 1.641 1.00 0.00 H new ATOM 27 N PHE A 3 3.056 7.424 -2.038 1.00 0.00 N ATOM 28 CA PHE A 3 3.642 8.268 -3.116 1.00 0.00 C ATOM 29 C PHE A 3 3.010 8.107 -4.551 1.00 0.00 C ATOM 30 O PHE A 3 2.210 8.947 -4.965 1.00 0.00 O ATOM 31 CB PHE A 3 5.190 8.007 -3.014 1.00 0.00 C ATOM 32 CG PHE A 3 5.888 8.157 -1.631 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.631 9.271 -0.828 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.640 7.100 -1.106 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.107 9.331 0.481 1.00 0.00 C ATOM 36 CE2 PHE A 3 7.113 7.153 0.203 1.00 0.00 C ATOM 37 CZ PHE A 3 6.842 8.267 0.994 1.00 0.00 C ATOM 0 H PHE A 3 3.664 6.654 -1.758 1.00 0.00 H new ATOM 0 HA PHE A 3 3.403 9.320 -2.963 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.378 6.994 -3.370 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.685 8.686 -3.709 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.057 10.095 -1.226 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.855 6.238 -1.720 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.906 10.198 1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.689 6.332 0.604 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.204 8.305 2.011 1.00 0.00 H new ATOM 47 N VAL A 4 3.370 7.060 -5.312 1.00 0.00 N ATOM 48 CA VAL A 4 2.673 6.667 -6.595 1.00 0.00 C ATOM 49 C VAL A 4 2.724 5.097 -6.780 1.00 0.00 C ATOM 50 O VAL A 4 3.156 4.567 -7.807 1.00 0.00 O ATOM 51 CB VAL A 4 3.225 7.524 -7.802 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.676 7.191 -8.225 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.321 7.484 -9.062 1.00 0.00 C ATOM 0 H VAL A 4 4.150 6.448 -5.074 1.00 0.00 H new ATOM 0 HA VAL A 4 1.611 6.907 -6.554 1.00 0.00 H new ATOM 0 HB VAL A 4 3.218 8.532 -7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.967 7.829 -9.059 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.349 7.363 -7.385 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.736 6.146 -8.529 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.765 8.095 -9.848 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.229 6.456 -9.411 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.334 7.873 -8.814 1.00 0.00 H new ATOM 63 N CYS A 5 2.352 4.341 -5.732 1.00 0.00 N ATOM 64 CA CYS A 5 2.746 2.925 -5.537 1.00 0.00 C ATOM 65 C CYS A 5 1.973 2.294 -4.331 1.00 0.00 C ATOM 66 O CYS A 5 1.027 2.902 -3.772 1.00 0.00 O ATOM 67 CB CYS A 5 4.286 2.839 -5.340 1.00 0.00 C ATOM 68 SG CYS A 5 4.928 4.030 -4.143 1.00 0.00 S ATOM 69 OXT CYS A 5 2.359 1.200 -3.852 1.00 0.00 O ATOM 0 H CYS A 5 1.760 4.698 -4.982 1.00 0.00 H new ATOM 0 HA CYS A 5 2.479 2.350 -6.424 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.547 1.832 -5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.777 3.000 -6.300 1.00 0.00 H new