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+ 169:sc= 0.541 (180deg=-0.0566) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.486 2.529 -1.864 1.00 0.00 N ATOM 2 CA CYS A 1 2.321 3.457 -1.072 1.00 0.00 C ATOM 3 C CYS A 1 1.565 4.790 -0.691 1.00 0.00 C ATOM 4 O CYS A 1 0.515 5.063 -1.282 1.00 0.00 O ATOM 5 CB CYS A 1 3.586 3.765 -1.907 1.00 0.00 C ATOM 6 SG CYS A 1 4.438 2.294 -2.529 1.00 0.00 S ATOM 0 H1 CYS A 1 2.080 1.764 -2.242 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.745 2.124 -1.257 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.044 3.045 -2.651 1.00 0.00 H new ATOM 0 HA CYS A 1 2.578 2.985 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.306 4.394 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.280 4.342 -1.296 1.00 0.00 H new ATOM 13 N PRO A 2 2.070 5.699 0.195 1.00 0.00 N ATOM 14 CA PRO A 2 1.679 7.146 0.142 1.00 0.00 C ATOM 15 C PRO A 2 1.972 7.933 -1.193 1.00 0.00 C ATOM 16 O PRO A 2 1.246 8.861 -1.543 1.00 0.00 O ATOM 17 CB PRO A 2 2.476 7.720 1.333 1.00 0.00 C ATOM 18 CG PRO A 2 2.896 6.511 2.171 1.00 0.00 C ATOM 19 CD PRO A 2 3.180 5.437 1.130 1.00 0.00 C ATOM 0 HA PRO A 2 0.595 7.252 0.187 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.346 8.279 0.989 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.865 8.408 1.917 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.777 6.728 2.774 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.107 6.205 2.858 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.157 5.556 0.663 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.146 4.431 1.547 1.00 0.00 H new ATOM 27 N PHE A 3 3.073 7.580 -1.880 1.00 0.00 N ATOM 28 CA PHE A 3 3.656 8.369 -3.000 1.00 0.00 C ATOM 29 C PHE A 3 2.925 8.074 -4.358 1.00 0.00 C ATOM 30 O PHE A 3 1.941 8.745 -4.674 1.00 0.00 O ATOM 31 CB PHE A 3 5.217 8.133 -2.966 1.00 0.00 C ATOM 32 CG PHE A 3 5.941 8.083 -1.594 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.719 9.101 -0.666 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.623 6.927 -1.189 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.143 8.962 0.652 1.00 0.00 C ATOM 36 CE2 PHE A 3 7.055 6.790 0.128 1.00 0.00 C ATOM 37 CZ PHE A 3 6.805 7.805 1.048 1.00 0.00 C ATOM 0 H PHE A 3 3.596 6.728 -1.676 1.00 0.00 H new ATOM 0 HA PHE A 3 3.494 9.441 -2.887 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.419 7.193 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.682 8.924 -3.555 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.214 10.005 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.814 6.139 -1.902 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.958 9.751 1.366 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.582 5.899 0.435 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.126 7.693 2.073 1.00 0.00 H new ATOM 47 N VAL A 4 3.357 7.062 -5.134 1.00 0.00 N ATOM 48 CA VAL A 4 2.529 6.433 -6.213 1.00 0.00 C ATOM 49 C VAL A 4 3.040 4.967 -6.474 1.00 0.00 C ATOM 50 O VAL A 4 3.662 4.651 -7.493 1.00 0.00 O ATOM 51 CB VAL A 4 2.377 7.339 -7.488 1.00 0.00 C ATOM 52 CG1 VAL A 4 3.671 7.578 -8.294 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.278 6.813 -8.444 1.00 0.00 C ATOM 0 H VAL A 4 4.285 6.649 -5.041 1.00 0.00 H new ATOM 0 HA VAL A 4 1.497 6.347 -5.873 1.00 0.00 H new ATOM 0 HB VAL A 4 2.091 8.305 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.453 8.215 -9.151 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.411 8.065 -7.659 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.064 6.623 -8.642 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.206 7.469 -9.312 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.532 5.805 -8.771 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.321 6.795 -7.923 1.00 0.00 H new ATOM 63 N CYS A 5 2.773 4.062 -5.523 1.00 0.00 N ATOM 64 CA CYS A 5 2.901 2.602 -5.734 1.00 0.00 C ATOM 65 C CYS A 5 1.974 1.894 -4.701 1.00 0.00 C ATOM 66 O CYS A 5 0.806 2.319 -4.527 1.00 0.00 O ATOM 67 CB CYS A 5 4.383 2.151 -5.724 1.00 0.00 C ATOM 68 SG CYS A 5 5.327 2.716 -4.282 1.00 0.00 S ATOM 69 OXT CYS A 5 2.416 0.994 -3.944 1.00 0.00 O ATOM 0 H CYS A 5 2.462 4.314 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 5 2.564 2.308 -6.728 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.419 1.062 -5.763 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.868 2.519 -6.628 1.00 0.00 H new