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+ 141:sc= 1.36 (180deg=0.778) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.421 2.807 -2.192 1.00 0.00 N ATOM 2 CA CYS A 1 2.354 3.585 -1.325 1.00 0.00 C ATOM 3 C CYS A 1 1.715 4.931 -0.783 1.00 0.00 C ATOM 4 O CYS A 1 0.618 5.272 -1.234 1.00 0.00 O ATOM 5 CB CYS A 1 3.648 3.849 -2.129 1.00 0.00 C ATOM 6 SG CYS A 1 4.591 2.361 -2.546 1.00 0.00 S ATOM 0 H1 CYS A 1 1.949 2.392 -2.986 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.980 2.048 -1.634 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.682 3.439 -2.561 1.00 0.00 H new ATOM 0 HA CYS A 1 2.579 3.000 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.388 4.369 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.287 4.519 -1.554 1.00 0.00 H new ATOM 13 N PRO A 2 2.334 5.761 0.121 1.00 0.00 N ATOM 14 CA PRO A 2 1.893 7.179 0.348 1.00 0.00 C ATOM 15 C PRO A 2 1.940 8.154 -0.890 1.00 0.00 C ATOM 16 O PRO A 2 1.128 9.071 -1.006 1.00 0.00 O ATOM 17 CB PRO A 2 2.819 7.636 1.506 1.00 0.00 C ATOM 18 CG PRO A 2 3.475 6.367 2.063 1.00 0.00 C ATOM 19 CD PRO A 2 3.570 5.436 0.856 1.00 0.00 C ATOM 0 HA PRO A 2 0.826 7.215 0.568 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.572 8.337 1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.248 8.150 2.280 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.459 6.578 2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.877 5.926 2.860 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.462 5.630 0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.606 4.387 1.151 1.00 0.00 H new ATOM 27 N PHE A 3 2.914 7.939 -1.785 1.00 0.00 N ATOM 28 CA PHE A 3 3.201 8.778 -2.984 1.00 0.00 C ATOM 29 C PHE A 3 2.719 8.048 -4.286 1.00 0.00 C ATOM 30 O PHE A 3 1.782 8.504 -4.941 1.00 0.00 O ATOM 31 CB PHE A 3 4.722 9.214 -3.024 1.00 0.00 C ATOM 32 CG PHE A 3 5.712 8.589 -2.013 1.00 0.00 C ATOM 33 CD1 PHE A 3 6.148 7.273 -2.195 1.00 0.00 C ATOM 34 CD2 PHE A 3 5.953 9.225 -0.794 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.837 6.610 -1.183 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.625 8.555 0.225 1.00 0.00 C ATOM 37 CZ PHE A 3 7.066 7.251 0.030 1.00 0.00 C ATOM 0 H PHE A 3 3.554 7.149 -1.702 1.00 0.00 H new ATOM 0 HA PHE A 3 2.632 9.706 -2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.098 9.003 -4.025 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.757 10.295 -2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.949 6.767 -3.128 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.617 10.240 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.192 5.602 -1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.804 9.049 1.168 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.588 6.735 0.822 1.00 0.00 H new ATOM 47 N VAL A 4 3.365 6.928 -4.669 1.00 0.00 N ATOM 48 CA VAL A 4 3.036 6.155 -5.901 1.00 0.00 C ATOM 49 C VAL A 4 3.426 4.651 -5.666 1.00 0.00 C ATOM 50 O VAL A 4 4.597 4.341 -5.438 1.00 0.00 O ATOM 51 CB VAL A 4 3.708 6.814 -7.161 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.245 6.679 -7.225 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.122 6.311 -8.501 1.00 0.00 C ATOM 0 H VAL A 4 4.135 6.526 -4.135 1.00 0.00 H new ATOM 0 HA VAL A 4 1.966 6.179 -6.109 1.00 0.00 H new ATOM 0 HB VAL A 4 3.468 7.869 -7.026 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.616 7.164 -8.128 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.689 7.154 -6.350 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.517 5.624 -7.242 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.630 6.806 -9.329 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.265 5.233 -8.579 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.057 6.539 -8.541 1.00 0.00 H new ATOM 63 N CYS A 5 2.439 3.745 -5.642 1.00 0.00 N ATOM 64 CA CYS A 5 2.600 2.311 -6.016 1.00 0.00 C ATOM 65 C CYS A 5 1.256 1.587 -5.717 1.00 0.00 C ATOM 66 O CYS A 5 0.866 1.491 -4.522 1.00 0.00 O ATOM 67 CB CYS A 5 3.790 1.497 -5.443 1.00 0.00 C ATOM 68 SG CYS A 5 3.568 1.093 -3.703 1.00 0.00 S ATOM 69 OXT CYS A 5 0.575 1.147 -6.665 1.00 0.00 O ATOM 0 H CYS A 5 1.487 3.979 -5.360 1.00 0.00 H new ATOM 0 HA CYS A 5 2.866 2.348 -7.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.906 0.577 -6.015 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.710 2.068 -5.566 1.00 0.00 H new TER 74 CYS A 5