04.10.2005
~/combine2go/data/urokinase/prep-anal/xray-min-strong-constrain/
proteins: ~/combine2go/data/urokinase/pdb/prepared/
ligands: ~/combine2go/data/urokinase/pdb/ligand/rename/



Amber8

New minimization of all uPA X-ray complex structures (receptor and ligand conformations were taken from X-ray structures):

strong constrain (protmin.strong_constrain.template):
ligand 50.0
protein 100.0 (except H)
dielec=4


The RMSD is calculated between the X-ray and minimized ligand structure.
1c5w.1 RMSD 0.439
1c5w.2 RMSD 0.192
1c5x.1 RMSD 0.371
1c5x.2 RMSD 0.229
1c5y.01 RMSD 0.265
1c5y.02 RMSD 0.279
1c5z.0 RMSD 0.215
1ejn.0 RMSD 0.354
1f5k.0 RMSD 0.118
1f5l.0 RMSD 0.282
1f92.0 RMSD 0.590
1gi7.1 RMSD 0.270
1gi7.2 RMSD 0.277
1gi8.0 RMSD 0.418
1gi9.0 RMSD 0.402
1gj7.1 RMSD 0.480
1gj7.2 RMSD 0.356
1gj8.0 RMSD 0.451
1gj9.11 RMSD 0.504
1gj9.12 RMSD 0.441
1gj9.21 RMSD 0.466
1gj9.22 RMSD 0.383
1gja.0 RMSD 0.268
1gjb.1 RMSD 0.358
1gjb.2 RMSD 0.378
1gjc.1 RMSD 0.325
1gjc.2 RMSD 0.329
1gjd.0 RMSD 0.460
1o3p.1 RMSD 0.405
1o3p.2 RMSD 0.423
1o5a.0 RMSD 0.418
1o5b.1 RMSD 0.443
1o5b.2 RMSD 0.244
1o5c.1 RMSD 0.487
1o5c.2 RMSD 0.489
1owd.0 RMSD 0.446
1owe.0 RMSD 0.305
1owh.0 RMSD 0.497
1owi.0 RMSD 0.375
1owj.0 RMSD 0.438
1owk.0 RMSD 0.516
1sc8.0 RMSD 0.595
1sqa.0 RMSD 0.336
1sqo.0 RMSD 0.289
1sqt.0 RMSD 0.464
1u6q.0 RMSD 0.594
1vj9.0 RMSD 0.576
1vja.0 RMSD 0.489


top

golpe

Interaction energy calculation in anal with more than one alternative conformation of each crystal structure complex.

Data file : /home/henricsn/combine2go/data/urokinase/prep-anal/xray-min-strong-constrain/golpe/xray-min-strong.dat
Comment : Extraction from output.dat
Number of variables = 496
Number of experiments = 44
Number of X-variables = 490 , Y-variables = 1
Loading :
1 1c5w.1
2 1c5w.2
3 1c5x.1
4 1c5x.2
5 1c5y.01
6 1c5y.02
7 1c5z.0
8 1ejn.0
9 1f5k.0
10 1f5l.0
11 1f92.0
12 1gi7.1
13 1gi7.2
14 1gi8.0
15 1gi9.0
16 1gj7.1
17 1gj7.2
18 1gj8.0
21 1gja.0
22 1gjb.1
23 1gjb.2
24 1gjc.1
25 1gjc.2
26 1gjd.0
27 1o3p.1
28 1o3p.2
29 1o5a.0
30 1o5b.1
31 1o5b.2
32 1o5c.1
33 1o5c.2
34 1owd.0
35 1owe.0
36 1owh.0
37 1owi.0
38 1owj.0
39 1owk.0
40 1sc8.0
41 1sqa.0
42 1sqo.0
43 1sqt.0
44 1u6q.0
45 1vj9.0
46 1vja.0

Active X-variables (SS 1.0E-7) = 224
Active Y-variables (SS 1.0E-7) = 1
Active X-variables after PRETREATMENT = 224
Active Y-variables after PRETREATMENT = 1
Principal Component Analysis (PCA) 44 objects 224 X-var
components XVarExp XAccum
1 53.6958 53.6958
2 12.0050 65.7009
3 7.7527 73.4536
4 7.0179 80.4714
5 3.7989 84.2703
6 2.3652 86.6355
7 2.0709 88.7064
8 1.6953 90.4017
9 1.6533 92.0550
10 1.2590 93.3140

PCA Rank Validation - using 4 random groups
components PRESS Seps R
1 1.0332e+03 1.7732e+03 0.5827
2 1.0912e+03 8.0032e+02 1.3635
3 5.8049e+02 5.7753e+02 1.0051
4 3.7341e+02 4.3519e+02 0.8580
5 3.3756e+02 3.1150e+02 1.0836
6 2.6806e+03 2.4397e+02 10.9876
7 3.2695e+02 2.0141e+02 1.6233
8 7.9550e+02 1.6526e+02 4.8136
9 1.7957e+02 1.3627e+02 1.3178
10 1.1909e+02 1.0935e+02 1.0891
11 9.2592e+01 8.9126e+01 1.0389
12 9.7512e+01 7.2167e+01 1.3512
13 5.7286e+01 5.7993e+01 0.9878
14 4.0572e+01 4.5716e+01 0.8875
15 3.6817e+01 3.6266e+01 1.0152

Partial Least Squares (PLS) 44 objects 224 X-var 1 Y-var
Y1 components XVarExp XAccum SDEC r2
0 0.0000 0.0000 6.2693 0.0000
1 11.1187 11.1187 5.1763 0.3183
2 48.6052 59.7239 4.9884 0.3669
3 10.5973 70.3212 4.5454 0.4743
4 3.2354 73.5566 3.8250 0.6278
5 1.9405 75.4971 3.1959 0.7401
6 3.5337 79.0309 2.8581 0.7922
7 6.6925 85.7234 2.6945 0.8153
8 1.8189 87.5423 2.3695 0.8572
9 1.0641 88.6064 2.1479 0.8826
10 0.9391 89.5455 2.0132 0.8969

PLS Model Validation - LOO
Y1 components SDEP SDEV(sdep) q2
0 6.4151 - -0.0471
1 6.8800 - -0.2043
2 6.3783 - -0.0351
3 6.3383 - -0.0221
4 6.5209 - -0.0819
5 6.3423 - -0.0234
6 6.2528 - 0.0053
7 6.3193 - -0.0160
8 5.6641 - 0.1838
9 5.4720 - 0.2382
10 5.3829 - 0.2628
11 5.5914 - 0.2046
12 5.8201 - 0.1382
13 6.0434 - 0.0708
14 6.5498 - -0.0915
15 6.9079 - -0.2141

Deleted unselected vars. (D-Optimal)
1 : 224 - 112 Comp.=10, Tue Oct 4 13:33:41 2005
Active X-variables after VAR. SELECT. = 112

** FFD Variable Selection Started ***
Max. dimensionality : 10
Validation Mode : LOO
Recalculate weights : yes
Comb./Var. ratio : 2.0
Use groups :
Uncertains : Retain
Fold-over design : no
perc. of dummies : 20

Deleted unselected vars. (F.Factorial)
1 : 112 - 102 Comp.=10, Tue Oct 4 13:34:12 2005
Active X-variables after VAR. SELECT. = 102

Principal Component Analysis (PCA) 44 objects 102 X-var
components XVarExp XAccum
1 65.4510 65.4510
2 11.0684 76.5194
3 7.6883 84.2077
4 3.7305 87.9382
5 2.3295 90.2676
6 2.0970 92.3646
7 1.6984 94.0630
8 1.1326 95.1956
9 0.9500 96.1456
10 0.5057 96.6513
11 0.4380 97.0893
12 0.4201 97.5094
13 0.3808 97.8901



PCA Rank Validation - using 4 random groups

components PRESS Seps R
1 9.4621e+02 1.0599e+03 0.8927
2 2.8272e+02 3.5695e+02 0.7920
3 5.4972e+02 2.3634e+02 2.3260
4 1.6302e+02 1.5476e+02 1.0534
5 2.8437e+02 1.1501e+02 2.4726
6 1.0093e+02 9.0232e+01 1.1186
7 5.8973e+01 6.8785e+01 0.8573
8 6.0517e+01 5.1932e+01 1.1653
9 4.7615e+01 4.0773e+01 1.1678
10 3.3426e+01 3.1710e+01 1.0541
11 3.1925e+01 2.6684e+01 1.1964
12 2.3764e+01 2.2444e+01 1.0588
13 2.1539e+01 1.8566e+01 1.1602
14 1.7177e+01 1.5188e+01 1.1309
15 1.6318e+01 1.2128e+01 1.3455


Partial Least Squares (PLS) 44 objects 102 X-var 1 Y-var

Y1 components XVarExp XAccum SDEC r2
0 0.0000 0.0000 6.2693 0.0000
1 29.8541 29.8541 5.4383 0.2475
2 42.8304 72.6845 4.9269 0.3824
3 6.0790 78.7636 4.2093 0.5492
4 6.8388 85.6023 3.6633 0.6586
5 2.2816 87.8839 3.0325 0.7660
6 2.2873 90.1712 2.6462 0.8218
7 1.4534 91.6246 2.4136 0.8518
8 1.2268 92.8515 2.2788 0.8679
9 0.5223 93.3738 2.0277 0.8954
10 1.9495 95.3233 1.9328 0.9049
11 0.5580 95.8813 1.6948 0.9269
12 0.3314 96.2127 1.5363 0.9400
13 0.8103 97.0231 1.4674 0.9452
14 0.4117 97.4347 1.3648 0.9526


PLS Model Validation - LOO

Y1 components SDEP SDEV(sdep) q2
0 6.4151 - -0.0471
1 6.4516 - -0.0590
2 5.9343 - 0.1040
3 5.6792 - 0.1794
4 5.3792 - 0.2638
5 4.8740 - 0.3956
6 4.3827 - 0.5113
7 4.0049 - 0.5919
8 4.0553 - 0.5816
9 4.1529 - 0.5612
10 4.3388 - 0.5211
11 4.5722 - 0.4681
12 4.7412 - 0.4281
13 4.7730 - 0.4204
14 5.0385 - 0.3541
15 5.8559 - 0.1275


top

Prediction of external data

Docked ligands

COMBINE model with receptor model5 and best ChemScore ranked docking solutions of ligands with known X-ray structures

~/combine2go/data/urokinase/pdb/gold/uPA-docking/temp19/ranked_PDB_uPA_300805_3D_m_best_sort.sdf
uPA receptor model: model5.pdb
Scoring function: ChemScore

Wrong binding mode:
16 A26.16
26 A28.17


External PLS predictions for /home/henricsn/combine2go/data/urokinase/prep-anal/model/model5_docked_xray/golpe-cut/output.dat

1 A04.1
Exper: -40.75 Pred:( 1 ) -35.24 ( 2 ) -36.49 ( 3 ) -39.78 ( 4 ) -41.34 ( 5 ) -37.23 ( 6 ) -35.54 ( 7 ) -35.51 ( 8 ) -35.97 ( 9 ) -36.31

2 A12.2
Exper: -28.81 Pred:( 1 ) -32.4 ( 2 ) -31.88 ( 3 ) -30.3 ( 4 ) -28.04 ( 5 ) -23.77 ( 6 ) -22.65 ( 7 ) -21.85 ( 8 ) -22.09 ( 9 ) -22.14

3 A13.3
Exper: -29.79 Pred:( 1 ) -33.74 ( 2 ) -34.33 ( 3 ) -35.35 ( 4 ) -36.52 ( 5 ) -34.68 ( 6 ) -32.29 ( 7 ) -30.92 ( 8 ) -32.76 ( 9 ) -33.02

4 A14.4
Exper: -36.21 Pred:( 1 ) -35.01 ( 2 ) -36.12 ( 3 ) -39.42 ( 4 ) -41.29 ( 5 ) -38.42 ( 6 ) -37.05 ( 7 ) -36.81 ( 8 ) -38.43 ( 9 ) -39.29

5 A15.5
Exper: -37.98 Pred:( 1 ) -34.5 ( 2 ) -36.08 ( 3 ) -40.6 ( 4 ) -43.37 ( 5 ) -39.15 ( 6 ) -37.74 ( 7 ) -37.75 ( 8 ) -39.5 ( 9 ) -40.69

6 A16.6
Exper: -39.7 Pred:( 1 ) -34.19 ( 2 ) -35.45 ( 3 ) -37.49 ( 4 ) -38.2 ( 5 ) -33.41 ( 6 ) -33.7 ( 7 ) -33.37 ( 8 ) -33 ( 9 ) -32.83

7 A17.7
Exper: -42.68 Pred:( 1 ) -34.41 ( 2 ) -35.88 ( 3 ) -40.03 ( 4 ) -42.73 ( 5 ) -38.7 ( 6 ) -39.62 ( 7 ) -39.63 ( 8 ) -40.38 ( 9 ) -41.1

8 A18.8
Exper: -44.99 Pred:( 1 ) -35.33 ( 2 ) -36.99 ( 3 ) -42.31 ( 4 ) -45.94 ( 5 ) -43.97 ( 6 ) -43.14 ( 7 ) -42.94 ( 8 ) -44.97 ( 9 ) -46.29

9 A19.9
Exper: -38.1 Pred:( 1 ) -33.16 ( 2 ) -31.64 ( 3 ) -29.59 ( 4 ) -27.61 ( 5 ) -26.07 ( 6 ) -24.46 ( 7 ) -23.68 ( 8 ) -23.63 ( 9 ) -22.99

10 A20.10
Exper: -30.24 Pred:( 1 ) -32.54 ( 2 ) -31.85 ( 3 ) -31.75 ( 4 ) -30.9 ( 5 ) -31.58 ( 6 ) -31.55 ( 7 ) -30.09 ( 8 ) -29.9 ( 9 ) -30.25

11 A21.11
Exper: -23.96 Pred:( 1 ) -33.03 ( 2 ) -32.23 ( 3 ) -31.51 ( 4 ) -30.99 ( 5 ) -30.71 ( 6 ) -30.35 ( 7 ) -29.59 ( 8 ) -29.66 ( 9 ) -28.85

12 A22.12
Exper: -25.72 Pred:( 1 ) -33.97 ( 2 ) -34.81 ( 3 ) -36.43 ( 4 ) -38.17 ( 5 ) -38 ( 6 ) -36.35 ( 7 ) -35.12 ( 8 ) -36.72 ( 9 ) -36.51

13 A23.13
Exper: -29.79 Pred:( 1 ) -33.8 ( 2 ) -35 ( 3 ) -36.29 ( 4 ) -37.12 ( 5 ) -34.22 ( 6 ) -34.33 ( 7 ) -33.07 ( 8 ) -32.4 ( 9 ) -30.2

14 A24.14
Exper: -30.92 Pred:( 1 ) -35.05 ( 2 ) -35.61 ( 3 ) -37.03 ( 4 ) -36.77 ( 5 ) -34.97 ( 6 ) -32.47 ( 7 ) -31.09 ( 8 ) -31.45 ( 9 ) -31.75

15 A25.15
Exper: -32.06 Pred:( 1 ) -36.07 ( 2 ) -38.56 ( 3 ) -45.87 ( 4 ) -48.11 ( 5 ) -43.81 ( 6 ) -43.11 ( 7 ) -44.22 ( 8 ) -43.33 ( 9 ) -41.37

16 A26.16
Exper: -30.1 Pred:( 1 ) -33.69 ( 2 ) -33.39 ( 3 ) -41.66 ( 4 ) -43.33 ( 5 ) -45.43 ( 6 ) -40.15 ( 7 ) -32.09 ( 8 ) -32.45 ( 9 ) -35.78

17 A30.19
Exper: -42.53 Pred:( 1 ) -35.34 ( 2 ) -36.23 ( 3 ) -36.46 ( 4 ) -38.39 ( 5 ) -40.54 ( 6 ) -38.46 ( 7 ) -39.25 ( 8 ) -40.38 ( 9 ) -42.32

18 A31.20
Exper: -35.37 Pred:( 1 ) -36.04 ( 2 ) -37.15 ( 3 ) -32.65 ( 4 ) -33.4 ( 5 ) -30.92 ( 6 ) -27.89 ( 7 ) -26.75 ( 8 ) -25.98 ( 9 ) -25.89

19 A32.21
Exper: -39.01 Pred:( 1 ) -35.29 ( 2 ) -36.06 ( 3 ) -36.39 ( 4 ) -37.19 ( 5 ) -37.33 ( 6 ) -33.46 ( 7 ) -31.7 ( 8 ) -31.19 ( 9 ) -30.38

20 A33.22
Exper: -35.37 Pred:( 1 ) -34.52 ( 2 ) -35.03 ( 3 ) -35.13 ( 4 ) -35.34 ( 5 ) -34.63 ( 6 ) -30.49 ( 7 ) -29.37 ( 8 ) -29.3 ( 9 ) -28.34

21 A35.24
Exper: -39.84 Pred:( 1 ) -34.2 ( 2 ) -34.19 ( 3 ) -29.75 ( 4 ) -28.46 ( 5 ) -26.84 ( 6 ) -26.12 ( 7 ) -25.64 ( 8 ) -25.52 ( 9 ) -25.32

22 A36.25
Exper: -41.75 Pred:( 1 ) -33.98 ( 2 ) -33.82 ( 3 ) -30.26 ( 4 ) -29.08 ( 5 ) -27.8 ( 6 ) -27.16 ( 7 ) -26.41 ( 8 ) -26.12 ( 9 ) -25.45

23 A37.26
Exper: -43.52 Pred:( 1 ) -35.56 ( 2 ) -36.62 ( 3 ) -37.09 ( 4 ) -38.6 ( 5 ) -38.67 ( 6 ) -33.51 ( 7 ) -32.12 ( 8 ) -31.86 ( 9 ) -32.49

24 A38.27
Exper: -33.56 Pred:( 1 ) -35 ( 2 ) -36.34 ( 3 ) -38.58 ( 4 ) -39.12 ( 5 ) -37.54 ( 6 ) -35.72 ( 7 ) -36.11 ( 8 ) -36.87 ( 9 ) -37.42

25 A39.28
Exper: -43.92 Pred:( 1 ) -36.25 ( 2 ) -37.97 ( 3 ) -31.32 ( 4 ) -34.92 ( 5 ) -30.24 ( 6 ) -28.82 ( 7 ) -28.09 ( 8 ) -30.48 ( 9 ) -32.81

26 A40.29
Exper: -43.09 Pred:( 1 ) -39.51 ( 2 ) -43.92 ( 3 ) -42.6 ( 4 ) -47.48 ( 5 ) -48.62 ( 6 ) -47.23 ( 7 ) -49.71 ( 8 ) -52.06 ( 9 ) -53.85

27 A28.17
Exper: -35.33 Pred:( 1 ) -36.98 ( 2 ) -39.51 ( 3 ) -38.26 ( 4 ) -38.4 ( 5 ) -36.37 ( 6 ) -34.54 ( 7 ) -34.09 ( 8 ) -33.2 ( 9 ) -30.72

28 A29.18
Exper: -52.53 Pred:( 1 ) -38.65 ( 2 ) -42.44 ( 3 ) -46.32 ( 4 ) -48.7 ( 5 ) -45.27 ( 6 ) -42.17 ( 7 ) -43.5 ( 8 ) -45.96 ( 9 ) -46.57

29 A34.23
Exper: -42.2 Pred:( 1 ) -35.74 ( 2 ) -36.84 ( 3 ) -38.02 ( 4 ) -38.8 ( 5 ) -40.27 ( 6 ) -37.58 ( 7 ) -36.85 ( 8 ) -37.44 ( 9 ) -36.7

30 A41.30
Exper: -28.52 Pred:( 1 ) -36.43 ( 2 ) -38.68 ( 3 ) -36.04 ( 4 ) -37.96 ( 5 ) -38.64 ( 6 ) -38.21 ( 7 ) -38.55 ( 8 ) -40.17 ( 9 ) -43.33


Y_1 Components SDEP (external)

0 6.5631
1 6.0597
2 5.6762
3 6.7141
4 7.1511
5 7.4929
6 7.7670
7 7.9083
8 7.9397
9 8.1727

top

With low constraints minimized ligands


External PLS predictions for /home/henricsn/combine2go/data/urokinase/prep-anal/xray-min_ohne_wasser/golpe2/xray-min.dat


1   1c5w.1                                             
Exper: -38.1      Pred:( 1 ) -33.23    ( 2 ) -32.62    ( 3 ) -31.15    ( 4 ) -30.87    ( 5 ) -31.32    ( 6 ) -31.49    ( 7 ) -32.22    ( 8 ) -32.88    ( 9 ) -33.25    


2   1c5w.2                                             
Exper: -38.1      Pred:( 1 ) -33.57    ( 2 ) -33.15    ( 3 ) -31.87    ( 4 ) -32.03    ( 5 ) -32.96    ( 6 ) -33.3     ( 7 ) -34.78    ( 8 ) -35.71    ( 9 ) -36.5     


3   1c5x.1                                             
Exper: -38.1      Pred:( 1 ) -33.04    ( 2 ) -32.4     ( 3 ) -30.77    ( 4 ) -30.28    ( 5 ) -30.78    ( 6 ) -31.3     ( 7 ) -32.86    ( 8 ) -33.73    ( 9 ) -33.53    


4   1c5x.2                                             
Exper: -38.1      Pred:( 1 ) -33.35    ( 2 ) -32.81    ( 3 ) -31.25    ( 4 ) -31.03    ( 5 ) -31.86    ( 6 ) -32.41    ( 7 ) -34.71    ( 8 ) -35.91    ( 9 ) -36.26    


5   1c5y.01                                            
Exper: -23.96     Pred:( 1 ) -32.47    ( 2 ) -31.54    ( 3 ) -30.15    ( 4 ) -28.98    ( 5 ) -28.78    ( 6 ) -28.96    ( 7 ) -29.56    ( 8 ) -30.36    ( 9 ) -30.75    


6   1c5y.02                                            
Exper: -23.96     Pred:( 1 ) -32.9     ( 2 ) -31.76    ( 3 ) -30.05    ( 4 ) -28.74    ( 5 ) -28.45    ( 6 ) -27.97    ( 7 ) -27.59    ( 8 ) -27.71    ( 9 ) -27.53    


7   1c5z.0                                             
Exper: -30.24     Pred:( 1 ) -32.07    ( 2 ) -31.03    ( 3 ) -30.05    ( 4 ) -28.5     ( 5 ) -28.49    ( 6 ) -28.77    ( 7 ) -27.28    ( 8 ) -26.9     ( 9 ) -26.93    


8   1ejn.0                                             
Exper: -32.06     Pred:( 1 ) -35.08    ( 2 ) -37       ( 3 ) -39.63    ( 4 ) -38.33    ( 5 ) -29.17    ( 6 ) -27.7     ( 7 ) -29.55    ( 8 ) -28.39    ( 9 ) -30.57    


9   1f5k.0                                             
Exper: -30.24     Pred:( 1 ) -31.94    ( 2 ) -30.75    ( 3 ) -30.63    ( 4 ) -28.89    ( 5 ) -28.69    ( 6 ) -27.83    ( 7 ) -26.22    ( 8 ) -26.21    ( 9 ) -26.7     


10  1f5l.0                                             
Exper: -30.1      Pred:( 1 ) -33.19    ( 2 ) -32.92    ( 3 ) -32.24    ( 4 ) -32.33    ( 5 ) -32.39    ( 6 ) -31.86    ( 7 ) -31.67    ( 8 ) -31.3     ( 9 ) -29.64    


11  1f92.0                                             
Exper: -35.33     Pred:( 1 ) -41.25    ( 2 ) -46.99    ( 3 ) -41.4     ( 4 ) -41.15    ( 5 ) -38.1     ( 6 ) -40.62    ( 7 ) -40       ( 8 ) -42.64    ( 9 ) -42.13    


12  1gi7.1                                             
Exper: -25.72     Pred:( 1 ) -33.07    ( 2 ) -33.16    ( 3 ) -33.26    ( 4 ) -32.21    ( 5 ) -30.4     ( 6 ) -28.2     ( 7 ) -27.84    ( 8 ) -28.61    ( 9 ) -28.58    


13  1gi7.2                                             
Exper: -25.72     Pred:( 1 ) -33.63    ( 2 ) -34.08    ( 3 ) -33.06    ( 4 ) -30.43    ( 5 ) -30.17    ( 6 ) -29.65    ( 7 ) -30.81    ( 8 ) -30.07    ( 9 ) -29.18    


14  1gi8.0                                             
Exper: -28.81     Pred:( 1 ) -33.27    ( 2 ) -32.65    ( 3 ) -32.54    ( 4 ) -30.34    ( 5 ) -26.44    ( 6 ) -23.8     ( 7 ) -23.3     ( 8 ) -24.73    ( 9 ) -25.41    


15  1gi9.0                                             
Exper: -29.79     Pred:( 1 ) -33.56    ( 2 ) -32.92    ( 3 ) -32.79    ( 4 ) -30.26    ( 5 ) -25.78    ( 6 ) -22.59    ( 7 ) -21.74    ( 8 ) -23.11    ( 9 ) -24       


16  1gj7.1                                             
Exper: -44.99     Pred:( 1 ) -35.33    ( 2 ) -36.59    ( 3 ) -41.95    ( 4 ) -45.63    ( 5 ) -44.63    ( 6 ) -46.75    ( 7 ) -45.84    ( 8 ) -46.25    ( 9 ) -45.73    


17  1gj7.2                                             
Exper: -44.99     Pred:( 1 ) -34.82    ( 2 ) -36.03    ( 3 ) -41.43    ( 4 ) -44.52    ( 5 ) -42.38    ( 6 ) -43.51    ( 7 ) -43.07    ( 8 ) -44.15    ( 9 ) -44.68    


18  1gj8.0                                             
Exper: -39.7      Pred:( 1 ) -35.82    ( 2 ) -36.54    ( 3 ) -40.49    ( 4 ) -38.91    ( 5 ) -33.4     ( 6 ) -32.73    ( 7 ) -33.63    ( 8 ) -33.39    ( 9 ) -35.31    


23  1gja.0                                             
Exper: -30.92     Pred:( 1 ) -32.6     ( 2 ) -32.46    ( 3 ) -32.56    ( 4 ) -30.58    ( 5 ) -27.79    ( 6 ) -27.43    ( 7 ) -28.42    ( 8 ) -29.4     ( 9 ) -31.13    


24  1gjb.1                                             
Exper: -36.21     Pred:( 1 ) -34.88    ( 2 ) -35.09    ( 3 ) -37.96    ( 4 ) -37.16    ( 5 ) -31.63    ( 6 ) -31.34    ( 7 ) -31.67    ( 8 ) -32.79    ( 9 ) -33.44    


25  1gjb.2                                             
Exper: -36.21     Pred:( 1 ) -35.03    ( 2 ) -35.38    ( 3 ) -38.46    ( 4 ) -37.95    ( 5 ) -32.96    ( 6 ) -32.84    ( 7 ) -33.24    ( 8 ) -34.49    ( 9 ) -35.47    


26  1gjc.1                                             
Exper: -36.21     Pred:( 1 ) -35.61    ( 2 ) -36.83    ( 3 ) -41.73    ( 4 ) -43.59    ( 5 ) -40.6     ( 6 ) -41.26    ( 7 ) -41.46    ( 8 ) -42.42    ( 9 ) -42.77    


27  1gjc.2                                             
Exper: -36.21     Pred:( 1 ) -35.29    ( 2 ) -36.57    ( 3 ) -41.84    ( 4 ) -43.56    ( 5 ) -40.32    ( 6 ) -40.45    ( 7 ) -40.87    ( 8 ) -42.16    ( 9 ) -43.02    


28  1gjd.0                                             
Exper: -29.79     Pred:( 1 ) -34.25    ( 2 ) -35.19    ( 3 ) -36.09    ( 4 ) -34.38    ( 5 ) -30.15    ( 6 ) -29.68    ( 7 ) -30.44    ( 8 ) -29.47    ( 9 ) -30.34    


29  1o3p.1                                             
Exper: -37.98     Pred:( 1 ) -34.75    ( 2 ) -34.95    ( 3 ) -38.77    ( 4 ) -39.1     ( 5 ) -34.2     ( 6 ) -34.88    ( 7 ) -35.64    ( 8 ) -36.45    ( 9 ) -37.13    


30  1o3p.2                                             
Exper: -37.98     Pred:( 1 ) -35.28    ( 2 ) -35.92    ( 3 ) -38.91    ( 4 ) -37.94    ( 5 ) -34.12    ( 6 ) -35.74    ( 7 ) -38.09    ( 8 ) -37.82    ( 9 ) -38.52    


31  1o5a.0                                             
Exper: -40.75     Pred:( 1 ) -35.46    ( 2 ) -36.39    ( 3 ) -41.4     ( 4 ) -42.39    ( 5 ) -37.85    ( 6 ) -35.79    ( 7 ) -36.35    ( 8 ) -38.01    ( 9 ) -39.06    


32  1o5b.1                                             
Exper: -38.1      Pred:( 1 ) -34.98    ( 2 ) -35.34    ( 3 ) -34.16    ( 4 ) -33.3     ( 5 ) -34.96    ( 6 ) -33.87    ( 7 ) -35.31    ( 8 ) -35.12    ( 9 ) -34.93    


33  1o5b.2                                             
Exper: -38.1      Pred:( 1 ) -34.74    ( 2 ) -34.88    ( 3 ) -34.38    ( 4 ) -34.55    ( 5 ) -36.26    ( 6 ) -35.27    ( 7 ) -37.25    ( 8 ) -38.17    ( 9 ) -37.74    


34  1o5c.1                                             
Exper: -42.68     Pred:( 1 ) -36.8     ( 2 ) -38.24    ( 3 ) -42.58    ( 4 ) -41.78    ( 5 ) -36.63    ( 6 ) -34.99    ( 7 ) -36.29    ( 8 ) -35.81    ( 9 ) -36.31    


35  1o5c.2                                             
Exper: -42.68     Pred:( 1 ) -36.74    ( 2 ) -38.12    ( 3 ) -42.58    ( 4 ) -41.91    ( 5 ) -37.13    ( 6 ) -35.76    ( 7 ) -37.17    ( 8 ) -36.85    ( 9 ) -37.58    


36  1owd.0                                             
Exper: -39.01     Pred:( 1 ) -35.55    ( 2 ) -37.28    ( 3 ) -39.17    ( 4 ) -37.58    ( 5 ) -38.66    ( 6 ) -38.95    ( 7 ) -37.95    ( 8 ) -37.46    ( 9 ) -38.17    


37  1owe.0                                             
Exper: -35.37     Pred:( 1 ) -33.64    ( 2 ) -34.11    ( 3 ) -36.38    ( 4 ) -36.43    ( 5 ) -36.31    ( 6 ) -35.38    ( 7 ) -33.83    ( 8 ) -34.36    ( 9 ) -34.93    


38  1owh.0                                             
Exper: -42.2      Pred:( 1 ) -42.57    ( 2 ) -48.82    ( 3 ) -50.47    ( 4 ) -43.11    ( 5 ) -43.48    ( 6 ) -45.1     ( 7 ) -43.4     ( 8 ) -44.76    ( 9 ) -45.39    


39  1owi.0                                             
Exper: -39.84     Pred:( 1 ) -35.2     ( 2 ) -36.94    ( 3 ) -41.69    ( 4 ) -43.69    ( 5 ) -45.64    ( 6 ) -45.3     ( 7 ) -43.74    ( 8 ) -45.7     ( 9 ) -47.99    


40  1owj.0                                             
Exper: -41.75     Pred:( 1 ) -34.96    ( 2 ) -36.48    ( 3 ) -39.53    ( 4 ) -39.2     ( 5 ) -39.18    ( 6 ) -38.78    ( 7 ) -38.42    ( 8 ) -39.11    ( 9 ) -40.42    


41  1owk.0                                             
Exper: -43.52     Pred:( 1 ) -35.03    ( 2 ) -36.55    ( 3 ) -39.21    ( 4 ) -38.31    ( 5 ) -39.68    ( 6 ) -40.52    ( 7 ) -39.65    ( 8 ) -39.1     ( 9 ) -40.93    


42  1sc8.0                                             
Exper: -28.52     Pred:( 1 ) -37.63    ( 2 ) -40.25    ( 3 ) -35.07    ( 4 ) -38.53    ( 5 ) -37.71    ( 6 ) -37.85    ( 7 ) -37.57    ( 8 ) -36.52    ( 9 ) -35.01    


43  1sqa.0                                             
Exper: -52.53     Pred:( 1 ) -44.52    ( 2 ) -52.14    ( 3 ) -56.04    ( 4 ) -53.7     ( 5 ) -57.23    ( 6 ) -55.64    ( 7 ) -56.21    ( 8 ) -58.21    ( 9 ) -60.12    


44  1sqo.0                                             
Exper: -42.53     Pred:( 1 ) -35.18    ( 2 ) -36.19    ( 3 ) -37.51    ( 4 ) -40.54    ( 5 ) -44.69    ( 6 ) -43.83    ( 7 ) -45.13    ( 8 ) -45.07    ( 9 ) -46.09    


45  1sqt.0                                             
Exper: -35.37     Pred:( 1 ) -35.79    ( 2 ) -37.47    ( 3 ) -38.05    ( 4 ) -40.17    ( 5 ) -40.27    ( 6 ) -35.46    ( 7 ) -34.63    ( 8 ) -33.9     ( 9 ) -34.16    


46  1u6q.0                                             
Exper: -33.56     Pred:( 1 ) -34.54    ( 2 ) -34.9     ( 3 ) -35.22    ( 4 ) -34.5     ( 5 ) -37.03    ( 6 ) -38.45    ( 7 ) -37.95    ( 8 ) -36.86    ( 9 ) -36.28    


47  1vj9.0                                             
Exper: -43.09     Pred:( 1 ) -37.89    ( 2 ) -40.86    ( 3 ) -36.28    ( 4 ) -40.49    ( 5 ) -39.85    ( 6 ) -40.64    ( 7 ) -40.54    ( 8 ) -40.06    ( 9 ) -40.24    


48  1vja.0                                             
Exper: -43.92     Pred:( 1 ) -37.08    ( 2 ) -39.69    ( 3 ) -34.41    ( 4 ) -38.71    ( 5 ) -37.7     ( 6 ) -38.92    ( 7 ) -39.18    ( 8 ) -39.44    ( 9 ) -39.67    



  Y_1   Components    SDEP (external)

             0        6.2693
             1        5.3539
             2        5.1735
             3        4.7323
             4        4.2355
             5        4.2500
             6        4.4433
             7        4.0960
             8        4.1143
             9        3.9261

top
04.10.2005
Privacy Imprint