REMARK FILENAME="emscoring_1.pdb" REMARK =============================================================== REMARK HADDOCK stats for emscoring_1.pdb REMARK =============================================================== REMARK HADDOCK score: -54.1511 REMARK =============================================================== REMARK initial structure 1 - ../0_topoaa/complexyrrk72_y_haddock.pdb REMARK =============================================================== REMARK total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg REMARK energies: -106.18, 0, 0, 0, 0, -30.4344, -75.7457, 0, 0, 0, 0, 0, 0, 0, 0 REMARK =============================================================== REMARK bonds,angles,impropers,dihe,air,cdih,coup,rdcs,vean,dani,xpcs REMARK rms-dev.: 0,0,0,0,0,0,0, 0, 0, 0, 0 REMARK =============================================================== REMARK air,cdih,coup,rdcs,vean,dani,xpcs REMARK >0.3,>5,>1,>0,>5,>0.2,>0.2 REMARK violations.: 0, 0, 0, 0, 0, 0, 0 REMARK =============================================================== REMARK CVpartition#,violations,rms REMARK AIRs cross-validation: 0, 0, 0 REMARK =============================================================== REMARK NCS energy: 0 REMARK =============================================================== REMARK Symmetry energy: 0 REMARK =============================================================== REMARK Membrane restraining energy: 0 REMARK =============================================================== REMARK Local cross-correlation: 0.0000 REMARK =============================================================== REMARK Desolvation energy: -8.56748 REMARK Internal energy free molecules: -4515.85 REMARK Internal energy complex: -4364.86 REMARK Binding energy: 36.2429 REMARK =============================================================== REMARK buried surface area: 802.679 REMARK =============================================================== REMARK Total HADDOCK score without restraints: -54.1511 REMARK =============================================================== REMARK water - chain-A: 0 0 0 REMARK water - chain-B: 0 0 0 REMARK =============================================================== REMARK water - water: 0 0 0 REMARK =============================================================== REMARK DATE:22-Aug-2024 15:23:46 created by user: unknown REMARK VERSION:1.3U ATOM 1 N LEU A 929 26.117 -5.693 15.769 1.00 29.81 A ATOM 2 CA LEU A 929 27.153 -4.857 15.061 1.00 29.93 A ATOM 3 C LEU A 929 26.486 -3.835 14.143 1.00 29.74 A ATOM 4 O LEU A 929 26.790 -2.625 14.181 1.00 29.50 A ATOM 5 CB LEU A 929 28.096 -5.742 14.248 1.00 30.37 A ATOM 6 CG LEU A 929 29.617 -5.471 14.154 1.00 28.52 A ATOM 7 CD1 LEU A 929 30.109 -5.719 12.711 1.00 27.72 A ATOM 8 CD2 LEU A 929 30.111 -4.134 14.702 1.00 25.22 A