USER MOD reduce.3.24.130724 H: found=0, std=0, add=17, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 18 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 THR OG1 : rot 76:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 36.698 23.193 21.952 1.00 0.00 N ATOM 14 CA ASP A 2 36.428 24.168 20.921 1.00 0.00 C ATOM 15 C ASP A 2 35.469 23.536 19.922 1.00 0.00 C ATOM 16 O ASP A 2 35.724 22.522 19.292 1.00 0.00 O ATOM 17 CB ASP A 2 37.817 24.471 20.367 1.00 0.00 C ATOM 18 CG ASP A 2 37.820 25.514 19.268 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.907 26.014 18.912 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.722 25.916 18.818 1.00 0.00 O1- ATOM 0 HA ASP A 2 35.944 25.092 21.238 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.457 24.812 21.181 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.254 23.550 19.982 1.00 0.00 H new ATOM 25 N PRO A 3 34.270 24.093 19.701 1.00 0.00 N ATOM 26 CA PRO A 3 33.349 23.583 18.711 1.00 0.00 C ATOM 27 C PRO A 3 33.905 23.737 17.301 1.00 0.00 C ATOM 28 O PRO A 3 33.522 22.929 16.461 1.00 0.00 O ATOM 29 CB PRO A 3 32.074 24.356 19.022 1.00 0.00 C ATOM 30 CG PRO A 3 32.631 25.758 19.266 1.00 0.00 C ATOM 31 CD PRO A 3 33.857 25.426 20.110 1.00 0.00 C ATOM 0 HA PRO A 3 33.165 22.509 18.752 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.366 24.333 18.194 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.556 23.961 19.896 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.892 26.268 18.339 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.925 26.399 19.794 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.654 26.151 19.944 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.619 25.453 21.173 1.00 0.00 H new ATOM 39 N THR A 4 34.776 24.716 17.061 1.00 0.00 N ATOM 40 CA THR A 4 35.244 24.941 15.712 1.00 0.00 C ATOM 41 C THR A 4 35.763 23.659 15.083 1.00 0.00 C ATOM 42 O THR A 4 36.742 23.147 15.608 1.00 0.00 O ATOM 43 CB THR A 4 36.213 26.101 15.479 1.00 0.00 C ATOM 44 OG1 THR A 4 35.978 27.076 16.467 1.00 0.00 O ATOM 45 CG2 THR A 4 36.073 26.889 14.181 1.00 0.00 C ATOM 0 H THR A 4 35.158 25.345 17.767 1.00 0.00 H new ATOM 0 HA THR A 4 34.340 25.275 15.203 1.00 0.00 H new ATOM 0 HB THR A 4 37.186 25.610 15.476 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.356 26.776 17.320 1.00 0.00 H new ATOM 0 HG21 THR A 4 36.824 27.679 14.152 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.217 26.220 13.332 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.078 27.332 14.130 1.00 0.00 H new