Table 2 RMSD and correlation coefficients (r) between calculated and experimental values using all available data (all) and the leave-one-out cross validation technique (loo)

rmsd

r

rmsd

r

MM/DDDC-OONS

F(3,48)

P

1r

0.990

0.538

6.527

< 0.001

1.086

0.406

2r

0.886

0.656

12.108

< 0.001

0.967

0.575

4r

0.857

0.684

14.081

< 0.001

0.926

0.619

8r

0.969

0.673

13.253

< 0.001

0.943

0.600

MM/DDDC-OONS (+HB)

F(4,47)

P

1r

0.986

0.543

4.923

0.002

1.109

0.375

2r

0.875

0.667

9.420

< 0.001

0.967

0.576

4r

0.836

0.703

11.471

< 0.001

0.918

0.629

8r

0.838

0.701

11.332

< 0.001

0.922

0.624

MM/DDDC-HP

F(4,47)

P

1r

0.863

0.678

10.007

< 0.001

0.954

0.591

2r

0.803

0.730

13.416

< 0.001

0.890

0.658

4r

0.850

0.690

10.695

< 0.001

0.944

0.601

8r

0.840

0.699

11.243

< 0.001

0.933

0.614

MM/DDDC-HP (+HB)

F(5,46)

P

1r

0.857

0.684

8.089

< 0.001

0.967

0.578

2r

0.783

0.745

11.500

< 0.001

0.888

0.662

4r

0.805

0.728

10.369

< 0.001

0.903

0.645

8r

0.791

0.739

11.099

< 0.001

0.889

0.659

MM/GBSA

F(5,46)

P

0.992

0.664

7.258

< 0.001

1.109

0.551

MM/GBSA (+HB)

F(6,45)

P

0.782

0.746

9.413

< 0.001

0.928

0.630