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+ 154:sc= 1.11 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.734 2.288 -1.406 1.00 0.00 N ATOM 2 CA CYS A 1 2.551 3.417 -0.915 1.00 0.00 C ATOM 3 C CYS A 1 1.637 4.657 -0.572 1.00 0.00 C ATOM 4 O CYS A 1 0.516 4.736 -1.087 1.00 0.00 O ATOM 5 CB CYS A 1 3.571 3.772 -2.032 1.00 0.00 C ATOM 6 SG CYS A 1 4.517 2.329 -2.608 1.00 0.00 S ATOM 0 H1 CYS A 1 2.314 1.680 -2.018 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.386 1.734 -0.598 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.926 2.654 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 1 3.074 3.142 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.040 4.213 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.262 4.528 -1.660 1.00 0.00 H new ATOM 13 N PRO A 2 2.059 5.692 0.204 1.00 0.00 N ATOM 14 CA PRO A 2 1.505 7.066 0.011 1.00 0.00 C ATOM 15 C PRO A 2 1.893 7.827 -1.321 1.00 0.00 C ATOM 16 O PRO A 2 1.129 8.671 -1.786 1.00 0.00 O ATOM 17 CB PRO A 2 2.036 7.745 1.280 1.00 0.00 C ATOM 18 CG PRO A 2 3.388 7.089 1.552 1.00 0.00 C ATOM 19 CD PRO A 2 3.256 5.644 1.065 1.00 0.00 C ATOM 0 HA PRO A 2 0.423 7.062 -0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.142 8.820 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.354 7.602 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.188 7.608 1.024 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.633 7.123 2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.138 5.322 0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.129 4.949 1.895 1.00 0.00 H new ATOM 27 N PHE A 3 3.084 7.565 -1.891 1.00 0.00 N ATOM 28 CA PHE A 3 3.687 8.398 -2.974 1.00 0.00 C ATOM 29 C PHE A 3 3.157 8.147 -4.436 1.00 0.00 C ATOM 30 O PHE A 3 2.837 9.105 -5.139 1.00 0.00 O ATOM 31 CB PHE A 3 5.239 8.219 -2.887 1.00 0.00 C ATOM 32 CG PHE A 3 5.919 8.395 -1.510 1.00 0.00 C ATOM 33 CD1 PHE A 3 6.029 9.641 -0.880 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.298 7.242 -0.817 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.483 9.720 0.438 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.774 7.324 0.487 1.00 0.00 C ATOM 37 CZ PHE A 3 6.845 8.561 1.120 1.00 0.00 C ATOM 0 H PHE A 3 3.664 6.771 -1.620 1.00 0.00 H new ATOM 0 HA PHE A 3 3.376 9.427 -2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.480 7.221 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.695 8.929 -3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.763 10.541 -1.414 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.220 6.278 -1.299 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.553 10.680 0.928 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.087 6.431 1.007 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.182 8.623 2.144 1.00 0.00 H new ATOM 47 N VAL A 4 3.141 6.886 -4.910 1.00 0.00 N ATOM 48 CA VAL A 4 2.670 6.505 -6.292 1.00 0.00 C ATOM 49 C VAL A 4 2.203 4.998 -6.372 1.00 0.00 C ATOM 50 O VAL A 4 1.161 4.705 -6.961 1.00 0.00 O ATOM 51 CB VAL A 4 3.711 6.926 -7.407 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.957 6.020 -7.552 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.080 7.092 -8.814 1.00 0.00 C ATOM 0 H VAL A 4 3.452 6.087 -4.357 1.00 0.00 H new ATOM 0 HA VAL A 4 1.772 7.085 -6.506 1.00 0.00 H new ATOM 0 HB VAL A 4 4.047 7.889 -7.024 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.597 6.406 -8.345 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.510 6.008 -6.613 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.643 5.006 -7.801 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.852 7.381 -9.527 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.633 6.148 -9.126 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.311 7.864 -8.779 1.00 0.00 H new ATOM 63 N CYS A 5 2.990 4.066 -5.799 1.00 0.00 N ATOM 64 CA CYS A 5 2.673 2.623 -5.708 1.00 0.00 C ATOM 65 C CYS A 5 1.868 2.199 -4.433 1.00 0.00 C ATOM 66 O CYS A 5 2.179 1.152 -3.809 1.00 0.00 O ATOM 67 CB CYS A 5 4.073 1.964 -5.778 1.00 0.00 C ATOM 68 SG CYS A 5 5.205 2.592 -4.491 1.00 0.00 S ATOM 69 OXT CYS A 5 0.958 2.930 -3.978 1.00 0.00 O ATOM 0 H CYS A 5 3.888 4.300 -5.375 1.00 0.00 H new ATOM 0 HA CYS A 5 1.995 2.310 -6.502 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.969 0.884 -5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.508 2.146 -6.761 1.00 0.00 H new TER 74 CYS A 5