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 7.200 5.506 1.350 1.00 0.00 N ATOM 16 CA PRO A 2 6.618 6.607 2.195 1.00 0.00 C ATOM 17 C PRO A 2 5.164 6.347 2.594 1.00 0.00 C ATOM 18 O PRO A 2 4.711 6.790 3.649 1.00 0.00 O ATOM 19 CB PRO A 2 6.723 7.858 1.308 1.00 0.00 C ATOM 20 CG PRO A 2 7.641 7.497 0.186 1.00 0.00 C ATOM 21 CD PRO A 2 7.544 5.985 0.012 1.00 0.00 C ATOM 0 HA PRO A 2 7.152 6.701 3.141 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.743 8.151 0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.113 8.704 1.873 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.353 8.012 -0.731 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.665 7.796 0.412 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.782 5.714 -0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.486 5.560 -0.336 1.00 0.00 H new ATOM 29 N GLY A 3 4.456 5.600 1.761 1.00 0.00 N ATOM 30 CA GLY A 3 3.075 5.249 2.042 1.00 0.00 C ATOM 31 C GLY A 3 2.952 4.710 3.457 1.00 0.00 C ATOM 32 O GLY A 3 2.012 5.032 4.186 1.00 0.00 O ATOM 0 H GLY A 3 4.817 5.225 0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.437 6.125 1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.729 4.501 1.328 1.00 0.00 H new ATOM 36 N CYS A 4 3.915 3.875 3.821 1.00 0.00 N ATOM 37 CA CYS A 4 3.951 3.258 5.137 1.00 0.00 C ATOM 38 C CYS A 4 3.082 4.025 6.138 1.00 0.00 C ATOM 39 O CYS A 4 1.856 3.927 6.105 1.00 0.00 O ATOM 40 CB CYS A 4 5.398 3.213 5.643 1.00 0.00 C ATOM 41 SG CYS A 4 6.282 1.801 4.903 1.00 0.00 S ATOM 0 H CYS A 4 4.690 3.608 3.214 1.00 0.00 H new ATOM 0 HA CYS A 4 3.554 2.247 5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.908 4.143 5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.408 3.128 6.730 1.00 0.00 H new ATOM 0 HG CYS A 4 7.506 1.778 5.340 1.00 0.00 H new ATOM 46 N LYS A 5 3.722 4.779 7.031 1.00 0.00 N ATOM 47 CA LYS A 5 2.999 5.544 8.035 1.00 0.00 C ATOM 48 C LYS A 5 2.357 6.781 7.414 1.00 0.00 C ATOM 49 O LYS A 5 2.931 7.313 6.477 1.00 0.00 O ATOM 50 CB LYS A 5 3.968 5.963 9.142 1.00 0.00 C ATOM 51 CG LYS A 5 5.391 5.548 8.754 1.00 0.00 C ATOM 52 CD LYS A 5 6.368 5.984 9.847 1.00 0.00 C ATOM 53 CE LYS A 5 7.661 5.169 9.742 1.00 0.00 C ATOM 54 NZ LYS A 5 7.555 3.952 10.598 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.302 7.175 7.882 1.00 0.00 O ATOM 0 H LYS A 5 4.737 4.874 7.076 1.00 0.00 H new ATOM 0 HA LYS A 5 2.208 4.921 8.452 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.920 7.041 9.294 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.685 5.495 10.085 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.441 4.468 8.617 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.667 6.003 7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.588 7.047 9.748 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.917 5.842 10.829 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.839 4.883 8.706 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.511 5.774 10.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.433 3.399 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.404 4.235 11.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.754 3.371 10.278 1.00 0.00 H new