USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=2 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+ -118:sc= -0.134 (180deg=-3.04!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.139 5.501 1.294 1.00 0.00 N ATOM 16 CA PRO A 2 6.618 6.598 2.180 1.00 0.00 C ATOM 17 C PRO A 2 5.166 6.372 2.589 1.00 0.00 C ATOM 18 O PRO A 2 4.714 6.861 3.624 1.00 0.00 O ATOM 19 CB PRO A 2 6.747 7.869 1.327 1.00 0.00 C ATOM 20 CG PRO A 2 7.599 7.499 0.157 1.00 0.00 C ATOM 21 CD PRO A 2 7.428 5.997 -0.050 1.00 0.00 C ATOM 0 HA PRO A 2 7.175 6.652 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.768 8.220 1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.201 8.678 1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.295 8.050 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.644 7.748 0.344 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.616 5.777 -0.743 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.330 5.543 -0.461 1.00 0.00 H new ATOM 29 N GLY A 3 4.455 5.598 1.783 1.00 0.00 N ATOM 30 CA GLY A 3 3.075 5.270 2.073 1.00 0.00 C ATOM 31 C GLY A 3 2.966 4.718 3.481 1.00 0.00 C ATOM 32 O GLY A 3 2.042 5.046 4.224 1.00 0.00 O ATOM 0 H GLY A 3 4.815 5.186 0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.451 6.158 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.707 4.537 1.355 1.00 0.00 H new ATOM 36 N CYS A 4 3.927 3.867 3.824 1.00 0.00 N ATOM 37 CA CYS A 4 3.972 3.241 5.136 1.00 0.00 C ATOM 38 C CYS A 4 3.105 4.011 6.141 1.00 0.00 C ATOM 39 O CYS A 4 1.879 3.901 6.113 1.00 0.00 O ATOM 40 CB CYS A 4 5.425 3.190 5.632 1.00 0.00 C ATOM 41 SG CYS A 4 6.312 1.787 4.874 1.00 0.00 S ATOM 0 H CYS A 4 4.690 3.595 3.204 1.00 0.00 H new ATOM 0 HA CYS A 4 3.578 2.228 5.051 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.932 4.123 5.387 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.441 3.094 6.718 1.00 0.00 H new ATOM 0 HG CYS A 4 7.538 1.765 5.305 1.00 0.00 H new ATOM 46 N LYS A 5 3.730 4.784 7.030 1.00 0.00 N ATOM 47 CA LYS A 5 2.979 5.549 8.021 1.00 0.00 C ATOM 48 C LYS A 5 2.175 6.657 7.348 1.00 0.00 C ATOM 49 O LYS A 5 0.961 6.542 7.311 1.00 0.00 O ATOM 50 CB LYS A 5 3.935 6.163 9.048 1.00 0.00 C ATOM 51 CG LYS A 5 5.240 6.566 8.357 1.00 0.00 C ATOM 52 CD LYS A 5 6.294 5.481 8.585 1.00 0.00 C ATOM 53 CE LYS A 5 7.490 5.723 7.663 1.00 0.00 C ATOM 54 NZ LYS A 5 7.973 4.419 7.126 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 2.786 7.605 6.882 1.00 0.00 O ATOM 0 H LYS A 5 4.743 4.895 7.083 1.00 0.00 H new ATOM 0 HA LYS A 5 2.291 4.871 8.526 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.474 7.034 9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.139 5.447 9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.071 6.705 7.289 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.593 7.519 8.750 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.618 5.488 9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.866 4.498 8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.204 6.383 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.290 6.222 8.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.951 4.255 7.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.364 3.652 7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.942 4.439 6.087 1.00 0.00 H new