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= 1.21 (180deg=0.0753!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.528 2.384 -1.592 1.00 0.00 N ATOM 2 CA CYS A 1 2.407 3.361 -0.928 1.00 0.00 C ATOM 3 C CYS A 1 1.659 4.701 -0.567 1.00 0.00 C ATOM 4 O CYS A 1 0.570 4.940 -1.098 1.00 0.00 O ATOM 5 CB CYS A 1 3.598 3.647 -1.878 1.00 0.00 C ATOM 6 SG CYS A 1 4.380 2.169 -2.578 1.00 0.00 S ATOM 0 H1 CYS A 1 2.107 1.668 -2.075 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.925 1.921 -0.882 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.930 2.872 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 1 2.750 2.941 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.250 4.279 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.351 4.217 -1.333 1.00 0.00 H new ATOM 13 N PRO A 2 2.218 5.651 0.237 1.00 0.00 N ATOM 14 CA PRO A 2 1.753 7.076 0.224 1.00 0.00 C ATOM 15 C PRO A 2 1.881 7.889 -1.119 1.00 0.00 C ATOM 16 O PRO A 2 1.094 8.803 -1.363 1.00 0.00 O ATOM 17 CB PRO A 2 2.605 7.677 1.365 1.00 0.00 C ATOM 18 CG PRO A 2 3.094 6.484 2.190 1.00 0.00 C ATOM 19 CD PRO A 2 3.356 5.410 1.142 1.00 0.00 C ATOM 0 HA PRO A 2 0.671 7.128 0.345 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.444 8.248 0.968 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.015 8.360 1.976 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.997 6.727 2.750 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.346 6.163 2.915 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.318 5.539 0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.347 4.405 1.564 1.00 0.00 H new ATOM 27 N PHE A 3 2.900 7.587 -1.945 1.00 0.00 N ATOM 28 CA PHE A 3 3.357 8.478 -3.054 1.00 0.00 C ATOM 29 C PHE A 3 2.796 8.104 -4.472 1.00 0.00 C ATOM 30 O PHE A 3 2.182 8.937 -5.140 1.00 0.00 O ATOM 31 CB PHE A 3 4.928 8.513 -3.059 1.00 0.00 C ATOM 32 CG PHE A 3 5.655 8.587 -1.703 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.697 9.769 -0.963 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.106 7.395 -1.126 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.170 9.754 0.347 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.586 7.382 0.180 1.00 0.00 C ATOM 37 CZ PHE A 3 6.603 8.560 0.918 1.00 0.00 C ATOM 0 H PHE A 3 3.436 6.722 -1.871 1.00 0.00 H new ATOM 0 HA PHE A 3 2.947 9.468 -2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.280 7.622 -3.578 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.241 9.372 -3.653 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.363 10.696 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.081 6.479 -1.698 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.201 10.669 0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.943 6.462 0.618 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.954 8.549 1.939 1.00 0.00 H new ATOM 47 N VAL A 4 3.104 6.889 -4.966 1.00 0.00 N ATOM 48 CA VAL A 4 2.937 6.484 -6.408 1.00 0.00 C ATOM 49 C VAL A 4 2.847 4.916 -6.652 1.00 0.00 C ATOM 50 O VAL A 4 2.921 4.460 -7.796 1.00 0.00 O ATOM 51 CB VAL A 4 4.063 7.200 -7.258 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.493 6.647 -7.041 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.770 7.253 -8.777 1.00 0.00 C ATOM 0 H VAL A 4 3.481 6.141 -4.383 1.00 0.00 H new ATOM 0 HA VAL A 4 1.958 6.823 -6.748 1.00 0.00 H new ATOM 0 HB VAL A 4 4.034 8.214 -6.860 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.195 7.200 -7.665 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.772 6.760 -5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.520 5.591 -7.312 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.589 7.759 -9.288 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.672 6.239 -9.164 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.842 7.798 -8.950 1.00 0.00 H new ATOM 63 N CYS A 5 2.706 4.084 -5.600 1.00 0.00 N ATOM 64 CA CYS A 5 2.631 2.609 -5.711 1.00 0.00 C ATOM 65 C CYS A 5 1.769 2.049 -4.539 1.00 0.00 C ATOM 66 O CYS A 5 2.159 1.063 -3.869 1.00 0.00 O ATOM 67 CB CYS A 5 4.071 2.046 -5.775 1.00 0.00 C ATOM 68 SG CYS A 5 5.136 2.581 -4.402 1.00 0.00 S ATOM 69 OXT CYS A 5 0.721 2.647 -4.192 1.00 0.00 O ATOM 0 H CYS A 5 2.640 4.419 -4.639 1.00 0.00 H new ATOM 0 HA CYS A 5 2.132 2.291 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.024 0.957 -5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.528 2.352 -6.716 1.00 0.00 H new