USER MOD reduce.3.24.130724 H: found=0, std=0, add=15, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 14 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= 0.215 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.155 2.217 5.698 1.00 0.00 N ATOM 13 CA PRO A 2 7.214 2.267 4.550 1.00 0.00 C ATOM 14 C PRO A 2 6.121 3.309 4.752 1.00 0.00 C ATOM 15 O PRO A 2 5.853 4.114 3.859 1.00 0.00 O ATOM 16 CB PRO A 2 6.645 0.852 4.509 1.00 0.00 C ATOM 17 CG PRO A 2 6.672 0.380 5.928 1.00 0.00 C ATOM 18 CD PRO A 2 7.799 1.143 6.637 1.00 0.00 C ATOM 0 HA PRO A 2 7.698 2.561 3.619 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.630 0.847 4.111 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.205 3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.715 0.568 6.414 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.847 -0.695 5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.467 1.545 7.594 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.651 0.495 6.842 1.00 0.00 H new ATOM 26 N GLY A 3 5.501 3.310 5.929 1.00 0.00 N ATOM 27 CA GLY A 3 4.460 4.289 6.202 1.00 0.00 C ATOM 28 C GLY A 3 4.840 5.611 5.542 1.00 0.00 C ATOM 29 O GLY A 3 4.016 6.252 4.888 1.00 0.00 O ATOM 0 H GLY A 3 5.696 2.660 6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.502 3.938 5.818 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.342 4.424 7.277 1.00 0.00 H new ATOM 33 N CYS A 4 6.108 6.009 5.708 1.00 0.00 N ATOM 34 CA CYS A 4 6.598 7.241 5.115 1.00 0.00 C ATOM 35 C CYS A 4 5.867 7.539 3.813 1.00 0.00 C ATOM 36 O CYS A 4 6.142 6.928 2.779 1.00 0.00 O ATOM 37 CB CYS A 4 8.103 7.126 4.848 1.00 0.00 C ATOM 38 SG CYS A 4 8.905 6.301 6.249 1.00 0.00 S ATOM 0 H CYS A 4 6.803 5.493 6.247 1.00 0.00 H new ATOM 0 HA CYS A 4 6.413 8.058 5.812 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.278 6.562 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.534 8.116 4.701 1.00 0.00 H new ATOM 0 HG CYS A 4 10.181 6.201 6.021 1.00 0.00 H new