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+ 162:sc= 1.28 (180deg=0.0818!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.452 2.313 -1.557 1.00 0.00 N ATOM 2 CA CYS A 1 2.354 3.316 -0.951 1.00 0.00 C ATOM 3 C CYS A 1 1.629 4.686 -0.646 1.00 0.00 C ATOM 4 O CYS A 1 0.534 4.916 -1.168 1.00 0.00 O ATOM 5 CB CYS A 1 3.574 3.535 -1.888 1.00 0.00 C ATOM 6 SG CYS A 1 4.290 2.000 -2.540 1.00 0.00 S ATOM 0 H1 CYS A 1 2.017 1.567 -2.010 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.853 1.893 -0.818 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.851 2.773 -2.270 1.00 0.00 H new ATOM 0 HA CYS A 1 2.687 2.929 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.269 4.165 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.344 4.080 -1.343 1.00 0.00 H new ATOM 13 N PRO A 2 2.195 5.655 0.132 1.00 0.00 N ATOM 14 CA PRO A 2 1.732 7.079 0.093 1.00 0.00 C ATOM 15 C PRO A 2 1.899 7.870 -1.258 1.00 0.00 C ATOM 16 O PRO A 2 1.072 8.719 -1.587 1.00 0.00 O ATOM 17 CB PRO A 2 2.567 7.705 1.234 1.00 0.00 C ATOM 18 CG PRO A 2 3.089 6.533 2.068 1.00 0.00 C ATOM 19 CD PRO A 2 3.330 5.431 1.044 1.00 0.00 C ATOM 0 HA PRO A 2 0.648 7.128 0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.391 8.297 0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.958 8.375 1.841 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.006 6.795 2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.364 6.226 2.822 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.292 5.536 0.542 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.311 4.438 1.492 1.00 0.00 H new ATOM 27 N PHE A 3 3.010 7.639 -1.979 1.00 0.00 N ATOM 28 CA PHE A 3 3.517 8.570 -3.034 1.00 0.00 C ATOM 29 C PHE A 3 3.094 8.217 -4.503 1.00 0.00 C ATOM 30 O PHE A 3 2.761 9.118 -5.274 1.00 0.00 O ATOM 31 CB PHE A 3 5.076 8.678 -2.902 1.00 0.00 C ATOM 32 CG PHE A 3 5.674 8.780 -1.477 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.565 9.949 -0.717 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.134 7.608 -0.869 1.00 0.00 C ATOM 35 CE1 PHE A 3 5.901 9.940 0.638 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.471 7.598 0.480 1.00 0.00 C ATOM 37 CZ PHE A 3 6.336 8.758 1.236 1.00 0.00 C ATOM 0 H PHE A 3 3.589 6.808 -1.857 1.00 0.00 H new ATOM 0 HA PHE A 3 3.040 9.533 -2.852 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.515 7.806 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.400 9.553 -3.465 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.220 10.862 -1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.228 6.704 -1.452 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.824 10.846 1.221 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.837 6.692 0.940 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.569 8.743 2.290 1.00 0.00 H new ATOM 47 N VAL A 4 3.173 6.933 -4.908 1.00 0.00 N ATOM 48 CA VAL A 4 2.747 6.462 -6.267 1.00 0.00 C ATOM 49 C VAL A 4 2.252 4.968 -6.265 1.00 0.00 C ATOM 50 O VAL A 4 1.160 4.692 -6.767 1.00 0.00 O ATOM 51 CB VAL A 4 3.837 6.779 -7.358 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.118 5.908 -7.331 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.245 6.706 -8.780 1.00 0.00 C ATOM 0 H VAL A 4 3.531 6.186 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 4 1.867 7.039 -6.552 1.00 0.00 H new ATOM 0 HB VAL A 4 4.148 7.790 -7.094 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.789 6.223 -8.130 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.618 6.025 -6.369 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.849 4.861 -7.475 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.023 6.930 -9.510 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.855 5.704 -8.961 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.438 7.432 -8.876 1.00 0.00 H new ATOM 63 N CYS A 5 3.067 4.024 -5.752 1.00 0.00 N ATOM 64 CA CYS A 5 2.735 2.581 -5.719 1.00 0.00 C ATOM 65 C CYS A 5 1.833 2.142 -4.525 1.00 0.00 C ATOM 66 O CYS A 5 0.960 2.919 -4.074 1.00 0.00 O ATOM 67 CB CYS A 5 4.113 1.879 -5.741 1.00 0.00 C ATOM 68 SG CYS A 5 5.168 2.325 -4.327 1.00 0.00 S ATOM 69 OXT CYS A 5 2.011 1.033 -3.964 1.00 0.00 O ATOM 0 H CYS A 5 3.978 4.240 -5.347 1.00 0.00 H new ATOM 0 HA CYS A 5 2.110 2.303 -6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.963 0.799 -5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.629 2.135 -6.666 1.00 0.00 H new