 
****** Ligand validation details (PEG A 405) ******
 
                                    Before  Final
Real-space R-factor               : 0.255   0.280
Real-space correlation            : 0.798   0.798
EDIAm density fit                 : 0.620   0.420
OPIA density coverage (%)         : 71.4    57.1
 
Energy of formation (kJ/mol)      : -462.955 -467.500
Hydrogen bond energy (kJ/mol)     : -48.6  -23.68
Number of hydrogen bonds          : 2  1
Number of bumps                   : 0  0
Number of hydrophobic interactions: 8  8
Hydrophobic interaction strength  : 5.886  6.073
Number of Pi-Pi interactions      : 0  0
Pi-Pi interaction strength        : 0.000  0.000
Number of cation-Pi interactions  : 0  0
Cation-Pi interaction strength    : 0.000  0.000
 
Atoms shifted more than 0.50A     : 1
All atom RMSD for residue (A)     : 0.3657
 
 
****** Ligand validation details (PEG A 406) ******
 
                                    Before  Final
Real-space R-factor               : 0.216   0.184
Real-space correlation            : 0.894   0.925
EDIAm density fit                 : 0.757   0.729
OPIA density coverage (%)         : 42.9    42.9
 
Energy of formation (kJ/mol)      : -439.834 -443.974
Hydrogen bond energy (kJ/mol)     : -20.7  -10.23
Number of hydrogen bonds          : 2  1
Number of bumps                   : 1  1
Number of hydrophobic interactions: 7  6
Hydrophobic interaction strength  : 5.672  5.407
Number of Pi-Pi interactions      : 0  0
Pi-Pi interaction strength        : 0.000  0.000
Number of cation-Pi interactions  : 0  0
Cation-Pi interaction strength    : 0.000  0.000
 
Atoms shifted more than 0.50A     : 0
All atom RMSD for residue (A)     : 0.2433
 
 
****** Ligand validation details (CIT A 412) ******
 
                                    Before  Final
Real-space R-factor               : 0.060   0.059
Real-space correlation            : 0.967   0.970
EDIAm density fit                 : 0.988   0.995
OPIA density coverage (%)         : 100.0    100.0
 
Energy of formation (kJ/mol)      : -2514.037 -2504.970
Hydrogen bond energy (kJ/mol)     : -48.45  -48.85
Number of hydrogen bonds          : 2  2
Number of bumps                   : 1  1
Number of hydrophobic interactions: 4  5
Hydrophobic interaction strength  : 2.833  3.010
Number of Pi-Pi interactions      : 0  0
Pi-Pi interaction strength        : 0.000  0.000
Number of cation-Pi interactions  : 0  0
Cation-Pi interaction strength    : 0.000  0.000
 
Atoms shifted more than 0.50A     : 0
All atom RMSD for residue (A)     : 0.0927
 
 
****** Ligand validation details (CIT B 408) ******
 
                                    Before  Final
Real-space R-factor               : 0.069   0.073
Real-space correlation            : 0.973   0.967
EDIAm density fit                 : 0.901   0.908
OPIA density coverage (%)         : 92.3    84.6
 
Energy of formation (kJ/mol)      : -2537.465 -2526.890
Hydrogen bond energy (kJ/mol)     : -75.8  -63.98
Number of hydrogen bonds          : 4  3
Number of bumps                   : 1  1
Number of hydrophobic interactions: 6  6
Hydrophobic interaction strength  : 2.952  3.676
Number of Pi-Pi interactions      : 0  0
Pi-Pi interaction strength        : 0.000  0.000
Number of cation-Pi interactions  : 0  0
Cation-Pi interaction strength    : 0.000  0.000
 
Atoms shifted more than 0.50A     : 0
All atom RMSD for residue (A)     : 0.1040
 
 
****** Ligand validation details (PEG B 411) ******
 
                                    Before  Final
Real-space R-factor               : 0.305   0.224
Real-space correlation            : 0.763   0.905
EDIAm density fit                 : 0.614   0.554
OPIA density coverage (%)         : 28.6    42.9
 
Energy of formation (kJ/mol)      : -457.654 -457.387
Hydrogen bond energy (kJ/mol)     : 0  0
Number of hydrogen bonds          : 0  0
Number of bumps                   : 5  1
Number of hydrophobic interactions: 5  6
Hydrophobic interaction strength  : 3.737  4.755
Number of Pi-Pi interactions      : 0  0
Pi-Pi interaction strength        : 0.000  0.000
Number of cation-Pi interactions  : 0  0
Cation-Pi interaction strength    : 0.000  0.000
 
Atoms shifted more than 0.50A     : 2
All atom RMSD for residue (A)     : 0.4102
 
