USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 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 3 THR OG1 : rot 180:sc= -0.441 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0647 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.199 -54.096 65.931 1.00 0.00 N ATOM 8 CA PRO A 2 -108.385 -53.936 65.047 1.00 0.00 C ATOM 9 C PRO A 2 -109.639 -54.558 65.656 1.00 0.00 C ATOM 10 O PRO A 2 -110.529 -55.013 64.937 1.00 0.00 O ATOM 11 CB PRO A 2 -107.995 -54.659 63.747 1.00 0.00 C ATOM 12 CG PRO A 2 -106.606 -55.194 63.942 1.00 0.00 C ATOM 13 CD PRO A 2 -106.297 -55.134 65.436 1.00 0.00 C ATOM 0 HA PRO A 2 -108.629 -52.886 64.889 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.693 -55.468 63.531 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.029 -53.974 62.900 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.535 -56.218 63.577 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.885 -54.603 63.377 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.482 -56.092 65.923 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.253 -54.879 65.620 1.00 0.00 H new ATOM 21 N THR A 3 -109.702 -54.572 66.983 1.00 0.00 N ATOM 22 CA THR A 3 -110.852 -55.140 67.678 1.00 0.00 C ATOM 23 C THR A 3 -111.027 -54.490 69.046 1.00 0.00 C ATOM 24 O THR A 3 -111.345 -55.161 70.027 1.00 0.00 O ATOM 25 CB THR A 3 -110.666 -56.650 67.848 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.984 -57.172 66.715 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.033 -57.323 67.978 1.00 0.00 C ATOM 0 H THR A 3 -108.976 -54.200 67.595 1.00 0.00 H new ATOM 0 HA THR A 3 -111.744 -54.949 67.081 1.00 0.00 H new ATOM 0 HB THR A 3 -110.081 -56.846 68.747 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.863 -58.138 66.823 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.899 -58.398 68.099 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.555 -56.922 68.847 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.621 -57.129 67.081 1.00 0.00 H new ATOM 35 N THR A 4 -110.816 -53.179 69.102 1.00 0.00 N ATOM 36 CA THR A 4 -110.944 -52.449 70.358 1.00 0.00 C ATOM 37 C THR A 4 -112.335 -51.836 70.484 1.00 0.00 C ATOM 38 O THR A 4 -113.201 -52.061 69.637 1.00 0.00 O ATOM 39 CB THR A 4 -109.889 -51.343 70.430 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.605 -50.907 69.119 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.607 -51.888 71.058 1.00 0.00 C ATOM 0 H THR A 4 -110.558 -52.604 68.300 1.00 0.00 H new ATOM 0 HA THR A 4 -110.793 -53.150 71.179 1.00 0.00 H new ATOM 0 HB THR A 4 -110.265 -50.518 71.036 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.931 -50.196 69.149 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.860 -51.096 71.106 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.820 -52.248 72.065 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.226 -52.710 70.452 1.00 0.00 H new