USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 27 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 6.909 5.531 1.131 1.00 0.00 N ATOM 16 CA PRO A 2 6.619 6.580 2.148 1.00 0.00 C ATOM 17 C PRO A 2 5.168 6.537 2.608 1.00 0.00 C ATOM 18 O PRO A 2 4.747 7.320 3.458 1.00 0.00 O ATOM 19 CB PRO A 2 6.929 7.891 1.422 1.00 0.00 C ATOM 20 CG PRO A 2 6.783 7.593 -0.035 1.00 0.00 C ATOM 21 CD PRO A 2 7.025 6.091 -0.218 1.00 0.00 C ATOM 0 HA PRO A 2 7.209 6.448 3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.244 8.680 1.730 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.937 8.236 1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.788 7.868 -0.386 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.498 8.172 -0.619 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.292 5.651 -0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.009 5.897 -0.644 1.00 0.00 H new ATOM 29 N GLY A 3 4.422 5.588 2.057 1.00 0.00 N ATOM 30 CA GLY A 3 3.033 5.407 2.428 1.00 0.00 C ATOM 31 C GLY A 3 2.983 4.706 3.764 1.00 0.00 C ATOM 32 O GLY A 3 2.108 4.952 4.596 1.00 0.00 O ATOM 0 H GLY A 3 4.760 4.934 1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.528 6.371 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.512 4.819 1.672 1.00 0.00 H new ATOM 36 N CYS A 4 3.950 3.826 3.940 1.00 0.00 N ATOM 37 CA CYS A 4 4.083 3.049 5.146 1.00 0.00 C ATOM 38 C CYS A 4 3.307 3.670 6.306 1.00 0.00 C ATOM 39 O CYS A 4 2.468 3.011 6.918 1.00 0.00 O ATOM 40 CB CYS A 4 5.568 2.949 5.514 1.00 0.00 C ATOM 41 SG CYS A 4 6.369 1.625 4.558 1.00 0.00 S ATOM 0 H CYS A 4 4.668 3.633 3.242 1.00 0.00 H new ATOM 0 HA CYS A 4 3.668 2.058 4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.063 3.900 5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.673 2.751 6.581 1.00 0.00 H new ATOM 0 HG CYS A 4 7.626 1.556 4.881 1.00 0.00 H new ATOM 46 N LYS A 5 3.589 4.929 6.601 1.00 0.00 N ATOM 47 CA LYS A 5 2.909 5.622 7.688 1.00 0.00 C ATOM 48 C LYS A 5 1.394 5.521 7.528 1.00 0.00 C ATOM 49 O LYS A 5 0.887 4.412 7.555 1.00 0.00 O ATOM 50 CB LYS A 5 3.321 7.093 7.697 1.00 0.00 C ATOM 51 CG LYS A 5 4.668 7.241 8.408 1.00 0.00 C ATOM 52 CD LYS A 5 5.544 8.234 7.643 1.00 0.00 C ATOM 53 CE LYS A 5 6.351 7.487 6.580 1.00 0.00 C ATOM 54 NZ LYS A 5 7.626 6.994 7.176 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 0.764 6.555 7.383 1.00 0.00 O ATOM 0 H LYS A 5 4.281 5.492 6.106 1.00 0.00 H new ATOM 0 HA LYS A 5 3.194 5.152 8.629 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.394 7.468 6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.563 7.691 8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.515 7.587 9.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.166 6.274 8.470 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.923 8.997 7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.216 8.748 8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.772 6.650 6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.562 8.147 5.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.174 6.486 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.180 7.801 7.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.414 6.350 7.965 1.00 0.00 H new