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test 2P0R

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ShorkarMael
2020-06-11 06:16:47 -07:00
parent cd84135740
commit ea2dfc4960
99 changed files with 19240 additions and 0 deletions
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data/sample/2P0R.pdb Normal file
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File diff suppressed because it is too large Load Diff

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tests/reference_output/2P0R_out/2P0R.pml Normal file
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from pymol import cmd,stored
load 2P0R_out.pdb
#select pockets, resn STP
stored.list=[]
cmd.iterate("(resn STP)","stored.list.append(resi)") #read info about residues STP
#print stored.list
lastSTP=stored.list[-1] #get the index of the last residu
hide lines, resn STP
#show spheres, resn STP
for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
for my_index in range(2,int(lastSTP)+2): cmd.color(my_index,"pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.3","pocket"+str(my_index))
for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))

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tests/reference_output/2P0R_out/2P0R.tcl Normal file
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proc highlighting { colorId representation id selection } {
puts "highlighting $id"
mol representation $representation
mol material "Diffuse"
mol color $colorId
mol selection $selection
mol addrep $id
}
set id [mol new 2P0R_out.pdb type pdb]
mol delrep top $id
highlighting Name "Lines" $id "protein"
highlighting Name "Licorice" $id "not protein and not resname STP"
highlighting Element "NewCartoon" $id "protein"
highlighting "ColorID 7" "VdW 0.4" $id "protein and occupancy>0.95"
set id [mol new 2P0R_pockets.pqr type pqr]
mol selection "all"
mol material "Glass3"
mol delrep top $id
mol representation "QuickSurf 0.3"
mol color ResId $id
mol addrep $id
highlighting Index "Points 1" $id "resname STP"
display rendermode GLSL

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tests/reference_output/2P0R_out/2P0R_PYMOL.sh Executable file
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#!/bin/bash
pymol 2P0R.pml

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tests/reference_output/2P0R_out/2P0R_VMD.sh Executable file
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#!/bin/bash
vmd 2P0R_out.pdb -e 2P0R.tcl

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tests/reference_output/2P0R_out/2P0R_info.txt Normal file
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Pocket 1 :
Score : 0.358
Druggability Score : 0.054
Number of Alpha Spheres : 46
Total SASA : 56.959
Polar SASA : 36.430
Apolar SASA : 20.530
Volume : 386.650
Mean local hydrophobic density : 14.625
Mean alpha sphere radius : 3.873
Mean alp. sph. solvent access : 0.467
Apolar alpha sphere proportion : 0.348
Hydrophobicity score: 10.143
Volume score: 3.429
Polarity score: 7
Charge score : 0
Proportion of polar atoms: 50.000
Alpha sphere density : 3.695
Cent. of mass - Alpha Sphere max dist: 8.946
Flexibility : 0.704
Pocket 2 :
Score : 0.322
Druggability Score : 0.023
Number of Alpha Spheres : 82
Total SASA : 228.206
Polar SASA : 123.142
Apolar SASA : 105.064
Volume : 933.613
Mean local hydrophobic density : 9.059
Mean alpha sphere radius : 4.049
Mean alp. sph. solvent access : 0.543
Apolar alpha sphere proportion : 0.207
Hydrophobicity score: 26.800
Volume score: 4.600
Polarity score: 10
Charge score : 2
Proportion of polar atoms: 49.020
Alpha sphere density : 7.507
Cent. of mass - Alpha Sphere max dist: 20.590
Flexibility : 0.533
Pocket 3 :
Score : 0.308
Druggability Score : 0.014
Number of Alpha Spheres : 71
Total SASA : 175.232
Polar SASA : 94.974
Apolar SASA : 80.258
Volume : 801.518
Mean local hydrophobic density : 14.000
Mean alpha sphere radius : 3.962
Mean alp. sph. solvent access : 0.466
Apolar alpha sphere proportion : 0.225
Hydrophobicity score: 25.316
Volume score: 4.316
Polarity score: 11
Charge score : 1
Proportion of polar atoms: 50.000
Alpha sphere density : 6.192
Cent. of mass - Alpha Sphere max dist: 15.864
Flexibility : 0.538
Pocket 4 :
Score : 0.236
Druggability Score : 0.001
Number of Alpha Spheres : 46
Total SASA : 59.367
Polar SASA : 27.969
Apolar SASA : 31.398
Volume : 273.478
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 4.070
Mean alp. sph. solvent access : 0.587
Apolar alpha sphere proportion : 0.043
Hydrophobicity score: 35.667
Volume score: 5.500
Polarity score: 3
Charge score : 1
Proportion of polar atoms: 46.667
Alpha sphere density : 2.572
Cent. of mass - Alpha Sphere max dist: 6.347
Flexibility : 0.466
Pocket 5 :
Score : 0.181
Druggability Score : 0.000
Number of Alpha Spheres : 18
Total SASA : 86.033
Polar SASA : 58.257
Apolar SASA : 27.775
Volume : 419.163
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.979
Mean alp. sph. solvent access : 0.692
Apolar alpha sphere proportion : 0.111
Hydrophobicity score: 0.300
Volume score: 3.100
Polarity score: 7
Charge score : -2
Proportion of polar atoms: 65.000
Alpha sphere density : 4.911
Cent. of mass - Alpha Sphere max dist: 10.576
Flexibility : 0.580
Pocket 6 :
Score : 0.152
Druggability Score : 0.006
Number of Alpha Spheres : 27
Total SASA : 70.207
Polar SASA : 30.355
Apolar SASA : 39.852
Volume : 252.148
Mean local hydrophobic density : 6.667
Mean alpha sphere radius : 3.668
Mean alp. sph. solvent access : 0.402
Apolar alpha sphere proportion : 0.333
Hydrophobicity score: 49.333
Volume score: 4.778
Polarity score: 5
Charge score : 1
Proportion of polar atoms: 40.000
Alpha sphere density : 3.400
Cent. of mass - Alpha Sphere max dist: 8.144
Flexibility : 0.719
Pocket 7 :
Score : 0.151
Druggability Score : 0.348
Number of Alpha Spheres : 59
Total SASA : 179.558
Polar SASA : 88.590
Apolar SASA : 90.968
Volume : 645.087
Mean local hydrophobic density : 25.000
Mean alpha sphere radius : 3.965
Mean alp. sph. solvent access : 0.500
Apolar alpha sphere proportion : 0.475
Hydrophobicity score: 23.067
Volume score: 4.200
Polarity score: 9
Charge score : 2
Proportion of polar atoms: 50.000
Alpha sphere density : 5.590
Cent. of mass - Alpha Sphere max dist: 14.341
Flexibility : 0.408
Pocket 8 :
Score : 0.138
Druggability Score : 0.001
Number of Alpha Spheres : 42
Total SASA : 132.756
Polar SASA : 90.489
Apolar SASA : 42.267
Volume : 477.150
Mean local hydrophobic density : 2.800
Mean alpha sphere radius : 3.936
Mean alp. sph. solvent access : 0.547
Apolar alpha sphere proportion : 0.119
Hydrophobicity score: 4.500
Volume score: 4.429
Polarity score: 10
Charge score : -2
Proportion of polar atoms: 55.172
Alpha sphere density : 4.899
Cent. of mass - Alpha Sphere max dist: 14.694
Flexibility : 0.915
Pocket 9 :
Score : 0.129
Druggability Score : 0.006
Number of Alpha Spheres : 18
Total SASA : 51.800
Polar SASA : 20.402
Apolar SASA : 31.398
Volume : 216.365
Mean local hydrophobic density : 10.000
Mean alpha sphere radius : 3.909
Mean alp. sph. solvent access : 0.554
Apolar alpha sphere proportion : 0.611
Hydrophobicity score: 48.500
Volume score: 4.750
Polarity score: 2
Charge score : -1
Proportion of polar atoms: 29.412
Alpha sphere density : 2.994
Cent. of mass - Alpha Sphere max dist: 6.481
Flexibility : 0.699
Pocket 10 :
Score : 0.097
Druggability Score : 0.020
Number of Alpha Spheres : 33
Total SASA : 70.487
Polar SASA : 36.673
Apolar SASA : 33.814
Volume : 241.612
Mean local hydrophobic density : 17.000
Mean alpha sphere radius : 4.036
Mean alp. sph. solvent access : 0.559
Apolar alpha sphere proportion : 0.545
Hydrophobicity score: 39.667
Volume score: 4.667
Polarity score: 3
Charge score : -2
Proportion of polar atoms: 30.435
Alpha sphere density : 2.440
Cent. of mass - Alpha Sphere max dist: 5.602
Flexibility : 0.482
Pocket 11 :
Score : 0.093
Druggability Score : 0.002
Number of Alpha Spheres : 59
Total SASA : 233.274
Polar SASA : 106.473
Apolar SASA : 126.801
Volume : 832.296
Mean local hydrophobic density : 3.556
Mean alpha sphere radius : 4.073
Mean alp. sph. solvent access : 0.681
Apolar alpha sphere proportion : 0.153
Hydrophobicity score: 5.105
Volume score: 3.368
Polarity score: 12
Charge score : -3
Proportion of polar atoms: 47.059
Alpha sphere density : 6.966
Cent. of mass - Alpha Sphere max dist: 19.633
Flexibility : 0.409
Pocket 12 :
Score : 0.087
Druggability Score : 0.000
Number of Alpha Spheres : 25
Total SASA : 52.033
Polar SASA : 38.750
Apolar SASA : 13.284
Volume : 130.401
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.639
Mean alp. sph. solvent access : 0.469
Apolar alpha sphere proportion : 0.040
Hydrophobicity score: 23.200
Volume score: 4.400
Polarity score: 5
Charge score : 0
Proportion of polar atoms: 52.632
Alpha sphere density : 2.073
Cent. of mass - Alpha Sphere max dist: 4.278
Flexibility : 0.509
Pocket 13 :
Score : 0.082
Druggability Score : 0.000
Number of Alpha Spheres : 21
Total SASA : 38.749
Polar SASA : 27.880
Apolar SASA : 10.869
Volume : 119.578
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.723
Mean alp. sph. solvent access : 0.436
Apolar alpha sphere proportion : 0.095
Hydrophobicity score: 12.444
Volume score: 4.556
Polarity score: 7
Charge score : -1
Proportion of polar atoms: 56.250
Alpha sphere density : 1.703
Cent. of mass - Alpha Sphere max dist: 3.731
Flexibility : 0.378
Pocket 14 :
Score : 0.080
Druggability Score : 0.000
Number of Alpha Spheres : 25
Total SASA : 42.368
Polar SASA : 29.084
Apolar SASA : 13.284
Volume : 118.943
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.698
Mean alp. sph. solvent access : 0.488
Apolar alpha sphere proportion : 0.000
Hydrophobicity score: 12.444
Volume score: 4.556
Polarity score: 7
Charge score : -1
Proportion of polar atoms: 68.750
Alpha sphere density : 1.567
Cent. of mass - Alpha Sphere max dist: 3.471
Flexibility : 0.729
Pocket 15 :
Score : 0.077
Druggability Score : 0.003
Number of Alpha Spheres : 47
Total SASA : 135.418
Polar SASA : 78.659
Apolar SASA : 56.759
Volume : 508.468
Mean local hydrophobic density : 8.000
Mean alpha sphere radius : 3.823
Mean alp. sph. solvent access : 0.435
Apolar alpha sphere proportion : 0.191
Hydrophobicity score: 10.929
Volume score: 4.214
Polarity score: 8
Charge score : 0
Proportion of polar atoms: 48.387
Alpha sphere density : 3.920
Cent. of mass - Alpha Sphere max dist: 10.386
Flexibility : 0.795
Pocket 16 :
Score : 0.074
Druggability Score : 0.000
Number of Alpha Spheres : 20
Total SASA : 63.026
Polar SASA : 40.892
Apolar SASA : 22.133
Volume : 166.282
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.696
Mean alp. sph. solvent access : 0.392
Apolar alpha sphere proportion : 0.100
Hydrophobicity score: 9.000
Volume score: 2.900
Polarity score: 5
Charge score : -1
Proportion of polar atoms: 60.000
Alpha sphere density : 2.748
Cent. of mass - Alpha Sphere max dist: 5.469
Flexibility : 0.476
Pocket 17 :
Score : 0.073
Druggability Score : 0.000
Number of Alpha Spheres : 17
Total SASA : 98.912
Polar SASA : 71.137
Apolar SASA : 27.775
Volume : 320.310
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.874
Mean alp. sph. solvent access : 0.623
Apolar alpha sphere proportion : 0.118
Hydrophobicity score: 19.625
Volume score: 4.250
Polarity score: 6
Charge score : 1
Proportion of polar atoms: 52.941
Alpha sphere density : 4.470
Cent. of mass - Alpha Sphere max dist: 10.659
Flexibility : 0.614
Pocket 18 :
Score : 0.070
Druggability Score : 0.039
Number of Alpha Spheres : 25
Total SASA : 78.181
Polar SASA : 26.986
Apolar SASA : 51.195
Volume : 284.181
Mean local hydrophobic density : 16.000
Mean alpha sphere radius : 3.875
Mean alp. sph. solvent access : 0.568
Apolar alpha sphere proportion : 0.680
Hydrophobicity score: 21.875
Volume score: 4.000
Polarity score: 5
Charge score : 0
Proportion of polar atoms: 28.571
Alpha sphere density : 3.012
Cent. of mass - Alpha Sphere max dist: 7.183
Flexibility : 0.775
Pocket 19 :
Score : 0.054
Druggability Score : 0.000
Number of Alpha Spheres : 34
Total SASA : 104.741
Polar SASA : 74.550
Apolar SASA : 30.191
Volume : 370.999
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 4.001
Mean alp. sph. solvent access : 0.533
Apolar alpha sphere proportion : 0.000
Hydrophobicity score: 20.833
Volume score: 4.833
Polarity score: 7
Charge score : 1
Proportion of polar atoms: 56.000
Alpha sphere density : 3.323
Cent. of mass - Alpha Sphere max dist: 7.437
Flexibility : 0.801
Pocket 20 :
Score : 0.048
Druggability Score : 0.000
Number of Alpha Spheres : 23
Total SASA : 82.549
Polar SASA : 55.981
Apolar SASA : 26.568
Volume : 279.142
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 4.020
Mean alp. sph. solvent access : 0.698
Apolar alpha sphere proportion : 0.087
Hydrophobicity score: 12.000
Volume score: 4.625
Polarity score: 5
Charge score : 3
Proportion of polar atoms: 57.895
Alpha sphere density : 3.081
Cent. of mass - Alpha Sphere max dist: 6.744
Flexibility : 0.509
Pocket 21 :
Score : 0.047
Druggability Score : 0.014
Number of Alpha Spheres : 27
Total SASA : 113.874
Polar SASA : 47.454
Apolar SASA : 66.420
Volume : 359.691
Mean local hydrophobic density : 12.000
Mean alpha sphere radius : 3.928
Mean alp. sph. solvent access : 0.660
Apolar alpha sphere proportion : 0.481
Hydrophobicity score: -9.375
Volume score: 3.875
Polarity score: 5
Charge score : 2
Proportion of polar atoms: 47.826
Alpha sphere density : 4.119
Cent. of mass - Alpha Sphere max dist: 11.144
Flexibility : 0.448
Pocket 22 :
Score : 0.044
Druggability Score : 0.005
Number of Alpha Spheres : 18
Total SASA : 55.714
Polar SASA : 19.485
Apolar SASA : 36.229
Volume : 231.692
Mean local hydrophobic density : 12.000
Mean alpha sphere radius : 4.067
Mean alp. sph. solvent access : 0.673
Apolar alpha sphere proportion : 0.722
Hydrophobicity score: 0.333
Volume score: 4.667
Polarity score: 5
Charge score : 1
Proportion of polar atoms: 41.176
Alpha sphere density : 2.248
Cent. of mass - Alpha Sphere max dist: 5.161
Flexibility : 0.522
Pocket 23 :
Score : 0.043
Druggability Score : 0.000
Number of Alpha Spheres : 26
Total SASA : 110.639
Polar SASA : 65.956
Apolar SASA : 44.682
Volume : 373.423
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 4.152
Mean alp. sph. solvent access : 0.666
Apolar alpha sphere proportion : 0.077
Hydrophobicity score: 7.500
Volume score: 4.333
Polarity score: 5
Charge score : 1
Proportion of polar atoms: 42.857
Alpha sphere density : 4.071
Cent. of mass - Alpha Sphere max dist: 10.454
Flexibility : 0.621
Pocket 24 :
Score : 0.040
Druggability Score : 0.000
Number of Alpha Spheres : 22
Total SASA : 52.460
Polar SASA : 25.892
Apolar SASA : 26.568
Volume : 201.565
Mean local hydrophobic density : 6.000
Mean alpha sphere radius : 3.959
Mean alp. sph. solvent access : 0.551
Apolar alpha sphere proportion : 0.318
Hydrophobicity score: -26.286
Volume score: 4.143
Polarity score: 7
Charge score : -1
Proportion of polar atoms: 53.333
Alpha sphere density : 1.785
Cent. of mass - Alpha Sphere max dist: 3.872
Flexibility : 0.657
Pocket 25 :
Score : 0.039
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 52.442
Polar SASA : 35.535
Apolar SASA : 16.907
Volume : 238.630
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.883
Mean alp. sph. solvent access : 0.594
Apolar alpha sphere proportion : 0.062
Hydrophobicity score: 35.556
Volume score: 4.889
Polarity score: 5
Charge score : 1
Proportion of polar atoms: 57.143
Alpha sphere density : 2.162
Cent. of mass - Alpha Sphere max dist: 4.767
Flexibility : 0.324
Pocket 26 :
Score : 0.035
Druggability Score : 0.000
Number of Alpha Spheres : 27
Total SASA : 91.621
Polar SASA : 60.223
Apolar SASA : 31.398
Volume : 357.614
Mean local hydrophobic density : 1.000
Mean alpha sphere radius : 3.998
Mean alp. sph. solvent access : 0.463
Apolar alpha sphere proportion : 0.074
Hydrophobicity score: -1.400
Volume score: 4.000
Polarity score: 6
Charge score : 0
Proportion of polar atoms: 60.000
Alpha sphere density : 3.042
Cent. of mass - Alpha Sphere max dist: 6.995
Flexibility : 0.440
Pocket 27 :
Score : 0.030
Druggability Score : 0.001
Number of Alpha Spheres : 15
Total SASA : 49.108
Polar SASA : 12.880
Apolar SASA : 36.229
Volume : 197.723
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 3.928
Mean alp. sph. solvent access : 0.629
Apolar alpha sphere proportion : 0.333
Hydrophobicity score: 22.429
Volume score: 3.714
Polarity score: 4
Charge score : -1
Proportion of polar atoms: 42.857
Alpha sphere density : 2.002
Cent. of mass - Alpha Sphere max dist: 4.999
Flexibility : 0.702
Pocket 28 :
Score : 0.028
Druggability Score : 0.007
Number of Alpha Spheres : 37
Total SASA : 95.771
Polar SASA : 37.567
Apolar SASA : 58.204
Volume : 272.798
Mean local hydrophobic density : 13.000
Mean alpha sphere radius : 3.876
Mean alp. sph. solvent access : 0.490
Apolar alpha sphere proportion : 0.378
Hydrophobicity score: 30.000
Volume score: 3.300
Polarity score: 4
Charge score : 0
Proportion of polar atoms: 33.333
Alpha sphere density : 2.525
Cent. of mass - Alpha Sphere max dist: 5.760
Flexibility : 0.428
Pocket 29 :
Score : 0.024
Druggability Score : 0.000
Number of Alpha Spheres : 31
Total SASA : 113.046
Polar SASA : 71.987
Apolar SASA : 41.059
Volume : 382.428
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 4.070
Mean alp. sph. solvent access : 0.694
Apolar alpha sphere proportion : 0.000
Hydrophobicity score: 6.222
Volume score: 3.556
Polarity score: 7
Charge score : -3
Proportion of polar atoms: 57.143
Alpha sphere density : 3.541
Cent. of mass - Alpha Sphere max dist: 7.664
Flexibility : 0.809
Pocket 30 :
Score : 0.022
Druggability Score : 0.003
Number of Alpha Spheres : 22
Total SASA : 126.450
Polar SASA : 43.124
Apolar SASA : 83.326
Volume : 415.124
Mean local hydrophobic density : 7.000
Mean alpha sphere radius : 4.025
Mean alp. sph. solvent access : 0.620
Apolar alpha sphere proportion : 0.364
Hydrophobicity score: 17.800
Volume score: 4.700
Polarity score: 7
Charge score : -1
Proportion of polar atoms: 47.826
Alpha sphere density : 4.752
Cent. of mass - Alpha Sphere max dist: 12.329
Flexibility : 0.419
Pocket 31 :
Score : 0.013
Druggability Score : 0.000
Number of Alpha Spheres : 23
Total SASA : 105.586
Polar SASA : 54.866
Apolar SASA : 50.720
Volume : 376.423
Mean local hydrophobic density : 3.000
Mean alpha sphere radius : 3.971
Mean alp. sph. solvent access : 0.594
Apolar alpha sphere proportion : 0.174
Hydrophobicity score: 8.889
Volume score: 3.444
Polarity score: 6
Charge score : -1
Proportion of polar atoms: 42.857
Alpha sphere density : 3.649
Cent. of mass - Alpha Sphere max dist: 9.255
Flexibility : 0.610
Pocket 32 :
Score : 0.011
Druggability Score : 0.000
Number of Alpha Spheres : 18
Total SASA : 84.302
Polar SASA : 51.696
Apolar SASA : 32.606
Volume : 243.039
Mean local hydrophobic density : 4.000
Mean alpha sphere radius : 3.851
Mean alp. sph. solvent access : 0.583
Apolar alpha sphere proportion : 0.278
Hydrophobicity score: 17.400
Volume score: 4.600
Polarity score: 3
Charge score : -1
Proportion of polar atoms: 44.444
Alpha sphere density : 3.116
Cent. of mass - Alpha Sphere max dist: 6.911
Flexibility : 0.754
Pocket 33 :
Score : 0.006
Druggability Score : 0.010
Number of Alpha Spheres : 17
Total SASA : 78.442
Polar SASA : 28.929
Apolar SASA : 49.513
Volume : 227.359
Mean local hydrophobic density : 11.000
Mean alpha sphere radius : 3.905
Mean alp. sph. solvent access : 0.622
Apolar alpha sphere proportion : 0.706
Hydrophobicity score: 42.000
Volume score: 4.667
Polarity score: 3
Charge score : 0
Proportion of polar atoms: 33.333
Alpha sphere density : 2.894
Cent. of mass - Alpha Sphere max dist: 6.487
Flexibility : 0.378
Pocket 34 :
Score : -0.002
Druggability Score : 0.034
Number of Alpha Spheres : 27
Total SASA : 81.212
Polar SASA : 40.153
Apolar SASA : 41.059
Volume : 281.548
Mean local hydrophobic density : 20.000
Mean alpha sphere radius : 4.025
Mean alp. sph. solvent access : 0.619
Apolar alpha sphere proportion : 0.778
Hydrophobicity score: 31.000
Volume score: 4.600
Polarity score: 3
Charge score : 1
Proportion of polar atoms: 27.778
Alpha sphere density : 2.216
Cent. of mass - Alpha Sphere max dist: 6.237
Flexibility : 0.813
Pocket 35 :
Score : -0.020
Druggability Score : 0.001
Number of Alpha Spheres : 16
Total SASA : 55.577
Polar SASA : 11.786
Apolar SASA : 43.791
Volume : 155.436
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 3.819
Mean alp. sph. solvent access : 0.487
Apolar alpha sphere proportion : 0.375
Hydrophobicity score: -3.000
Volume score: 3.143
Polarity score: 4
Charge score : -1
Proportion of polar atoms: 41.667
Alpha sphere density : 1.680
Cent. of mass - Alpha Sphere max dist: 4.107
Flexibility : 0.271
Pocket 36 :
Score : -0.021
Druggability Score : 0.194
Number of Alpha Spheres : 26
Total SASA : 93.206
Polar SASA : 26.786
Apolar SASA : 66.420
Volume : 302.742
Mean local hydrophobic density : 21.000
Mean alpha sphere radius : 4.066
Mean alp. sph. solvent access : 0.589
Apolar alpha sphere proportion : 0.846
Hydrophobicity score: 22.900
Volume score: 3.400
Polarity score: 5
Charge score : -2
Proportion of polar atoms: 40.000
Alpha sphere density : 2.663
Cent. of mass - Alpha Sphere max dist: 7.896
Flexibility : 0.760
Pocket 37 :
Score : -0.026
Druggability Score : 0.000
Number of Alpha Spheres : 16
Total SASA : 53.873
Polar SASA : 23.683
Apolar SASA : 30.191
Volume : 165.159
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 4.147
Mean alp. sph. solvent access : 0.584
Apolar alpha sphere proportion : 0.375
Hydrophobicity score: -32.833
Volume score: 4.333
Polarity score: 6
Charge score : -1
Proportion of polar atoms: 53.333
Alpha sphere density : 1.534
Cent. of mass - Alpha Sphere max dist: 3.589
Flexibility : 0.901
Pocket 38 :
Score : -0.028
Druggability Score : 0.000
Number of Alpha Spheres : 21
Total SASA : 118.852
Polar SASA : 64.509
Apolar SASA : 54.343
Volume : 373.641
Mean local hydrophobic density : 6.000
Mean alpha sphere radius : 3.944
Mean alp. sph. solvent access : 0.571
Apolar alpha sphere proportion : 0.333
Hydrophobicity score: 23.750
Volume score: 4.000
Polarity score: 5
Charge score : 0
Proportion of polar atoms: 42.857
Alpha sphere density : 3.875
Cent. of mass - Alpha Sphere max dist: 9.016
Flexibility : 0.547
Pocket 39 :
Score : -0.029
Druggability Score : 0.001
Number of Alpha Spheres : 23
Total SASA : 108.466
Polar SASA : 42.858
Apolar SASA : 65.608
Volume : 289.661
Mean local hydrophobic density : 2.000
Mean alpha sphere radius : 3.867
Mean alp. sph. solvent access : 0.434
Apolar alpha sphere proportion : 0.130
Hydrophobicity score: 3.100
Volume score: 3.800
Polarity score: 6
Charge score : -1
Proportion of polar atoms: 42.105
Alpha sphere density : 3.379
Cent. of mass - Alpha Sphere max dist: 6.950
Flexibility : 0.612
Pocket 40 :
Score : -0.030
Druggability Score : 0.000
Number of Alpha Spheres : 17
Total SASA : 80.399
Polar SASA : 45.377
Apolar SASA : 35.021
Volume : 265.301
Mean local hydrophobic density : 5.000
Mean alpha sphere radius : 4.033
Mean alp. sph. solvent access : 0.543
Apolar alpha sphere proportion : 0.353
Hydrophobicity score: 13.857
Volume score: 4.429
Polarity score: 5
Charge score : -1
Proportion of polar atoms: 40.000
Alpha sphere density : 2.550
Cent. of mass - Alpha Sphere max dist: 4.655
Flexibility : 0.731
Pocket 41 :
Score : -0.030
Druggability Score : 0.014
Number of Alpha Spheres : 20
Total SASA : 63.323
Polar SASA : 5.357
Apolar SASA : 57.966
Volume : 196.956
Mean local hydrophobic density : 14.000
Mean alpha sphere radius : 3.894
Mean alp. sph. solvent access : 0.592
Apolar alpha sphere proportion : 0.750
Hydrophobicity score: 51.000
Volume score: 3.857
Polarity score: 2
Charge score : 0
Proportion of polar atoms: 26.667
Alpha sphere density : 1.653
Cent. of mass - Alpha Sphere max dist: 4.670
Flexibility : 0.499
Pocket 42 :
Score : -0.033
Druggability Score : 0.000
Number of Alpha Spheres : 23
Total SASA : 104.224
Polar SASA : 51.089
Apolar SASA : 53.136
Volume : 285.535
Mean local hydrophobic density : 6.000
Mean alpha sphere radius : 3.937
Mean alp. sph. solvent access : 0.636
Apolar alpha sphere proportion : 0.304
Hydrophobicity score: -1.667
Volume score: 4.833
Polarity score: 4
Charge score : 1
Proportion of polar atoms: 50.000
Alpha sphere density : 3.185
Cent. of mass - Alpha Sphere max dist: 8.525
Flexibility : 0.631
Pocket 43 :
Score : -0.034
Druggability Score : 0.000
Number of Alpha Spheres : 17
Total SASA : 105.087
Polar SASA : 70.065
Apolar SASA : 35.021
Volume : 265.080
Mean local hydrophobic density : 0.000
Mean alpha sphere radius : 3.836
Mean alp. sph. solvent access : 0.381
Apolar alpha sphere proportion : 0.000
Hydrophobicity score: -3.143
Volume score: 4.000
Polarity score: 6
Charge score : -2
Proportion of polar atoms: 58.824
Alpha sphere density : 3.579
Cent. of mass - Alpha Sphere max dist: 8.402
Flexibility : 0.506
Pocket 44 :
Score : -0.068
Druggability Score : 0.007
Number of Alpha Spheres : 24
Total SASA : 99.271
Polar SASA : 36.474
Apolar SASA : 62.797
Volume : 258.754
Mean local hydrophobic density : 12.000
Mean alpha sphere radius : 3.905
Mean alp. sph. solvent access : 0.573
Apolar alpha sphere proportion : 0.542
Hydrophobicity score: 34.556
Volume score: 3.444
Polarity score: 2
Charge score : 0
Proportion of polar atoms: 38.095
Alpha sphere density : 2.492
Cent. of mass - Alpha Sphere max dist: 5.483
Flexibility : 0.656

6388
tests/reference_output/2P0R_out/2P0R_out.pdb Normal file
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1272
tests/reference_output/2P0R_out/2P0R_pockets.pqr Normal file
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74
tests/reference_output/2P0R_out/pockets/pocket0_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 34.0280
HEADER 1 - Drug Score : 0.1562
HEADER 2 - Number of V. Vertices : 104
HEADER 3 - Mean alpha-sphere radius : 4.2615
HEADER 4 - Mean alpha-sphere SA : 0.5374
HEADER 5 - Mean B-factor : 0.2348
HEADER 6 - Hydrophobicity Score : 5.7500
HEADER 7 - Polarity Score : 9
HEADER 8 - Volume Score : 3.8125
HEADER 9 - Real volume (approximation) : 1128.4910
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 29.4595
HEADER 12 - Number of apolar alpha sphere : 37
HEADER 13 - Proportion of apolar alpha sphere : 0.3558
ATOM 1103 CA ARG A 156 17.509 25.637 45.275 1.00 35.21 C 0
ATOM 1107 CG ARG A 156 19.047 23.548 44.953 1.00 37.59 C 0
ATOM 1106 CB ARG A 156 17.625 24.145 44.996 1.00 35.80 C 0
ATOM 1113 N LEU A 157 16.168 26.517 43.515 1.00 33.61 N 0
ATOM 3645 NH2 ARG B 154 18.043 22.330 40.268 1.00 41.21 N 0
ATOM 1180 CB HIS A 165 22.555 26.032 39.105 1.00 35.44 C 0
ATOM 1097 O ASP A 155 19.714 26.621 46.273 1.00 34.55 O 0
ATOM 448 CG2 ILE A 73 20.268 29.970 43.846 1.00 34.30 C 0
ATOM 1118 CG LEU A 157 15.928 28.609 41.176 1.00 33.68 C 0
ATOM 1119 CD1 LEU A 157 16.365 28.770 39.725 1.00 31.09 C 0
ATOM 1117 CB LEU A 157 15.221 27.267 41.398 1.00 33.48 C 0
ATOM 1211 CE1 PHE A 168 18.891 31.851 40.057 1.00 31.76 C 0
ATOM 1213 CZ PHE A 168 20.282 31.839 40.060 1.00 31.45 C 0
ATOM 1179 O HIS A 165 22.278 28.961 39.006 1.00 33.74 O 0
ATOM 1151 CB HIS A 161 16.097 25.547 37.437 1.00 29.42 C 0
ATOM 1197 O GLU A 167 19.186 30.363 35.544 1.00 31.48 O 0
ATOM 1177 CA HIS A 165 22.381 26.887 37.832 1.00 34.95 C 0
ATOM 1160 O SER A 162 19.260 24.926 35.142 1.00 30.62 O 0
ATOM 1157 N SER A 162 17.332 26.732 34.727 1.00 30.55 N 0
ATOM 1171 O ASP A 164 21.766 27.529 35.213 1.00 33.74 O 0
ATOM 1154 CD2 HIS A 161 16.623 23.042 37.074 1.00 28.01 C 0
ATOM 1166 O ALA A 163 22.423 23.261 34.618 1.00 31.77 O 0
ATOM 1183 CD2 HIS A 165 24.536 24.442 39.677 1.00 39.77 C 0
ATOM 1176 N HIS A 165 23.015 26.291 36.646 1.00 34.28 N 0
ATOM 1164 CA ALA A 163 20.538 23.385 33.161 1.00 31.45 C 0
ATOM 3642 NE ARG B 154 16.906 20.366 39.989 1.00 38.12 N 0
ATOM 1156 NE2 HIS A 161 15.855 21.905 37.139 1.00 27.93 N 0
ATOM 576 SG CYS A 90 16.781 22.002 32.323 1.00 28.42 S 0
ATOM 2091 O GLY A 281 16.614 16.985 30.335 1.00 31.69 O 0
ATOM 1167 CB ALA A 163 20.931 22.647 31.840 1.00 30.35 C 0
ATOM 2100 NE2 GLN A 282 14.569 15.792 35.090 1.00 34.94 N 0
ATOM 3653 OD2 ASP B 155 22.265 14.444 39.942 1.00 45.72 O 0
ATOM 1112 NH2 ARG A 156 21.356 19.436 43.776 1.00 45.37 N 0
ATOM 1111 NH1 ARG A 156 19.141 19.508 43.204 1.00 44.42 N 0
ATOM 3638 O ARG B 154 19.447 16.441 41.947 1.00 43.68 O 0
ATOM 1110 CZ ARG A 156 20.209 20.104 43.734 1.00 45.14 C 0
ATOM 3639 CB ARG B 154 17.179 17.536 40.772 1.00 42.85 C 0
ATOM 1109 NE ARG A 156 20.145 21.352 44.235 1.00 44.16 N 0
ATOM 455 CG1 VAL A 74 23.877 29.958 41.948 1.00 36.37 C 0
ATOM 445 O ILE A 73 23.208 30.148 45.273 1.00 35.80 O 0
ATOM 1181 CG HIS A 165 23.977 25.652 39.414 1.00 38.80 C 0
ATOM 1185 NE2 HIS A 165 25.876 24.655 39.903 1.00 40.55 N 0
ATOM 1184 CE1 HIS A 165 26.127 25.950 39.816 1.00 40.69 C 0
ATOM 3664 NH2 ARG B 156 21.438 21.111 47.819 1.00 49.12 N 0
ATOM 1098 CB ASP A 155 20.469 26.614 48.962 1.00 36.21 C 0
ATOM 1182 ND1 HIS A 165 25.000 26.579 39.521 1.00 40.50 N 0
ATOM 1108 CD ARG A 156 18.942 22.183 44.254 1.00 42.05 C 0
ATOM 3636 CA ARG B 154 17.459 16.033 40.639 1.00 43.11 C 0
ATOM 3637 C ARG B 154 18.640 15.602 41.514 1.00 43.71 C 0
ATOM 3652 OD1 ASP B 155 20.760 12.873 39.981 1.00 46.07 O 0
ATOM 3651 CG ASP B 155 21.424 13.763 40.550 1.00 45.29 C 0
ATOM 3640 CG ARG B 154 16.112 18.033 39.815 1.00 41.82 C 0
ATOM 2099 OE1 GLN A 282 15.542 13.818 34.600 1.00 33.95 O 0
TER
END

126
tests/reference_output/2P0R_out/pockets/pocket0_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 34.0280
HEADER 1 - Drug Score : 0.1562
HEADER 2 - Number of V. Vertices : 104
HEADER 3 - Mean alpha-sphere radius : 4.2615
HEADER 4 - Mean alpha-sphere SA : 0.5374
HEADER 5 - Mean B-factor : 0.2348
HEADER 6 - Hydrophobicity Score : 5.7500
HEADER 7 - Polarity Score : 9
HEADER 8 - Volume Score : 3.8125
HEADER 9 - Real volume (approximation) : 1128.4910
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 29.4595
HEADER 12 - Number of apolar alpha sphere : 37
HEADER 13 - Proportion of apolar alpha sphere : 0.3558
ATOM 14276 APOL STP 1 18.952 25.493 42.492 0.00 3.14
ATOM 17545 POL STP 1 18.762 25.074 42.009 0.00 3.33
ATOM 14274 APOL STP 1 20.285 26.287 42.356 0.00 3.97
ATOM 14274 APOL STP 1 20.064 26.331 42.366 0.00 3.93
ATOM 12365 APOL STP 1 18.622 26.273 40.928 0.00 3.57
ATOM 17543 POL STP 1 18.745 26.018 40.782 0.00 3.79
ATOM 8802 APOL STP 1 19.558 28.716 40.870 0.00 3.31
ATOM 12363 APOL STP 1 19.510 28.663 40.861 0.00 3.35
ATOM 12363 APOL STP 1 19.593 27.301 41.179 0.00 3.83
ATOM 12363 APOL STP 1 18.879 29.131 41.322 0.00 3.00
ATOM 8914 APOL STP 1 19.498 26.940 41.434 0.00 3.95
ATOM 10295 APOL STP 1 19.949 26.335 42.154 0.00 4.02
ATOM 12363 APOL STP 1 19.526 27.124 41.294 0.00 3.89
ATOM 12365 APOL STP 1 19.289 26.617 41.167 0.00 3.91
ATOM 14274 APOL STP 1 20.005 26.314 42.199 0.00 4.02
ATOM 14276 APOL STP 1 19.931 26.268 42.135 0.00 4.02
ATOM 17543 POL STP 1 19.026 26.096 40.844 0.00 3.93
ATOM 17545 POL STP 1 19.569 25.695 41.675 0.00 3.95
ATOM 17543 APOL STP 1 18.188 25.826 40.229 0.00 3.50
ATOM 12363 POL STP 1 19.200 29.177 38.447 0.00 3.14
ATOM 17390 POL STP 1 19.182 28.010 37.990 0.00 3.39
ATOM 17389 APOL STP 1 19.379 27.221 39.402 0.00 3.40
ATOM 17389 APOL STP 1 19.069 26.604 39.030 0.00 3.53
ATOM 17543 APOL STP 1 18.884 25.982 39.928 0.00 3.76
ATOM 26534 APOL STP 1 19.300 25.708 38.396 0.00 3.35
ATOM 17389 APOL STP 1 18.950 27.546 37.716 0.00 3.50
ATOM 26536 POL STP 1 19.026 27.223 37.609 0.00 3.38
ATOM 17390 POL STP 1 18.963 27.613 37.692 0.00 3.50
ATOM 17390 POL STP 1 19.215 27.576 37.284 0.00 3.29
ATOM 26537 POL STP 1 19.257 27.381 37.226 0.00 3.22
ATOM 26534 POL STP 1 19.302 25.048 38.579 0.00 3.44
ATOM 26534 POL STP 1 19.069 24.705 38.349 0.00 3.22
ATOM 22799 POL STP 1 21.493 22.302 38.339 0.00 3.95
ATOM 26532 POL STP 1 20.784 23.031 37.909 0.00 3.68
ATOM 27430 POL STP 1 21.166 23.937 37.338 0.00 3.07
ATOM 26532 POL STP 1 20.168 22.061 37.271 0.00 3.68
ATOM 30337 POL STP 1 19.678 21.511 36.067 0.00 3.56
ATOM 22856 POL STP 1 19.961 19.930 36.593 0.00 4.59
ATOM 30340 POL STP 1 19.680 20.083 35.943 0.00 4.40
ATOM 22856 POL STP 1 20.084 20.294 36.915 0.00 4.42
ATOM 30337 APOL STP 1 18.433 22.022 34.866 0.00 3.03
ATOM 30340 APOL STP 1 18.893 20.572 35.198 0.00 3.84
ATOM 27165 POL STP 1 19.868 17.955 34.945 0.00 5.73
ATOM 30337 APOL STP 1 19.873 17.999 35.047 0.00 5.75
ATOM 30337 POL STP 1 20.109 17.853 35.199 0.00 5.91
ATOM 22799 POL STP 1 22.506 19.613 38.544 0.00 5.36
ATOM 22799 POL STP 1 22.348 19.742 38.579 0.00 5.30
ATOM 17548 POL STP 1 21.318 19.498 39.351 0.00 4.43
ATOM 17548 POL STP 1 22.059 19.468 38.626 0.00 5.20
ATOM 22856 POL STP 1 20.956 19.432 39.423 0.00 4.20
ATOM 22873 POL STP 1 21.156 20.179 40.066 0.00 3.79
ATOM 22856 POL STP 1 21.594 19.237 38.203 0.00 5.14
ATOM 22799 POL STP 1 22.293 19.598 38.513 0.00 5.35
ATOM 22856 POL STP 1 21.618 19.261 37.934 0.00 5.26
ATOM 27224 POL STP 1 20.072 19.126 39.956 0.00 3.40
ATOM 27230 POL STP 1 20.918 18.627 37.859 0.00 4.86
ATOM 22875 POL STP 1 21.934 21.539 40.453 0.00 3.97
ATOM 22875 POL STP 1 22.158 21.968 41.150 0.00 3.73
ATOM 5744 POL STP 1 22.415 26.814 43.569 0.00 3.83
ATOM 8914 APOL STP 1 22.157 26.503 43.080 0.00 4.02
ATOM 6758 POL STP 1 23.354 25.952 43.807 0.00 4.45
ATOM 5750 POL STP 1 24.282 25.898 43.997 0.00 4.57
ATOM 7439 POL STP 1 24.314 25.908 44.003 0.00 4.56
ATOM 5744 POL STP 1 24.988 24.804 45.467 0.00 5.64
ATOM 5750 POL STP 1 24.274 25.274 44.631 0.00 5.03
ATOM 10373 POL STP 1 24.990 25.020 46.238 0.00 5.51
ATOM 12484 POL STP 1 24.354 24.463 44.959 0.00 5.28
ATOM 6758 APOL STP 1 24.008 25.888 43.942 0.00 4.53
ATOM 7441 APOL STP 1 24.285 25.911 43.966 0.00 4.54
ATOM 6758 POL STP 1 23.636 25.731 44.013 0.00 4.61
ATOM 12484 POL STP 1 24.349 24.464 44.953 0.00 5.28
ATOM 8914 APOL STP 1 22.514 26.266 43.241 0.00 4.14
ATOM 9965 APOL STP 1 24.182 25.948 43.847 0.00 4.45
ATOM 14279 APOL STP 1 22.777 25.234 43.550 0.00 4.33
ATOM 9965 APOL STP 1 24.269 25.933 43.907 0.00 4.49
ATOM 8914 APOL STP 1 21.569 27.514 41.956 0.00 3.36
ATOM 14276 APOL STP 1 22.307 25.476 43.224 0.00 4.16
ATOM 12484 POL STP 1 24.989 22.924 44.626 0.00 5.11
ATOM 14279 POL STP 1 23.732 24.328 45.174 0.00 4.75
ATOM 14279 POL STP 1 23.824 24.585 44.530 0.00 4.91
ATOM 12484 POL STP 1 24.727 22.854 44.226 0.00 4.82
ATOM 14279 APOL STP 1 22.206 24.826 42.887 0.00 3.99
ATOM 14279 APOL STP 1 21.897 24.293 42.476 0.00 3.85
ATOM 17548 POL STP 1 21.437 23.324 41.376 0.00 3.71
ATOM 22857 APOL STP 1 21.105 24.082 41.911 0.00 3.71
ATOM 22875 POL STP 1 21.802 22.061 40.871 0.00 3.82
ATOM 22857 POL STP 1 21.016 23.956 41.754 0.00 3.70
ATOM 22857 APOL STP 1 20.861 24.159 41.797 0.00 3.69
ATOM 27216 POL STP 1 20.078 16.583 38.715 0.00 3.30
ATOM 27230 POL STP 1 20.310 17.577 38.052 0.00 4.15
ATOM 22800 POL STP 1 19.681 15.381 38.685 0.00 3.02
ATOM 27216 POL STP 1 19.676 15.386 38.669 0.00 3.04
ATOM 22855 POL STP 1 19.960 18.336 35.732 0.00 5.62
ATOM 30340 POL STP 1 19.903 18.166 35.492 0.00 5.75
ATOM 22851 POL STP 1 20.184 17.789 35.455 0.00 5.97
ATOM 27218 POL STP 1 19.888 17.293 35.787 0.00 5.57
ATOM 30340 POL STP 1 19.952 18.031 35.416 0.00 5.84
ATOM 22856 POL STP 1 20.390 18.164 36.081 0.00 5.68
ATOM 27230 POL STP 1 20.377 18.150 36.323 0.00 5.51
ATOM 27218 POL STP 1 19.760 16.869 35.872 0.00 5.36
ATOM 27218 POL STP 1 19.418 15.578 36.454 0.00 4.64
ATOM 27230 APOL STP 1 20.105 17.686 36.385 0.00 5.27
ATOM 30340 POL STP 1 19.754 18.161 35.315 0.00 5.70
ATOM 30340 POL STP 1 19.853 18.108 35.412 0.00 5.78
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket10_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0965
HEADER 1 - Drug Score : 0.0202
HEADER 2 - Number of alpha spheres : 33
HEADER 3 - Mean alpha-sphere radius : 4.0358
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5593
HEADER 5 - Mean B-factor of pocket residues : 0.4816
HEADER 6 - Hydrophobicity Score : 39.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 241.6115
HEADER 10 -Pocket volume (convex hull) : 12.6017
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 17.0000
HEADER 13 - Number of apolar alpha sphere : 18
HEADER 14 - Proportion of apolar alpha sphere : 0.5455
ATOM 360 CG1 ILE A 63 7.931 23.368 50.604 0.00 0.00 C 0
ATOM 354 NE2 GLN A 62 1.217 20.100 50.698 0.46 9.84 N 0
ATOM 299 CE2 PHE A 56 3.087 25.696 46.582 0.00 0.00 C 0
ATOM 3149 OE1 GLU B 93 8.651 19.729 46.632 0.69 6.43 O 0
ATOM 300 CZ PHE A 56 3.043 25.108 45.318 0.00 0.00 C 0
ATOM 1126 CG1 VAL A 158 9.646 23.743 44.107 0.00 0.00 C 0
ATOM 593 O GLU A 93 5.835 22.348 41.499 0.71 5.36 O 0
ATOM 1136 CE1 PHE A 159 6.673 25.502 42.416 0.00 0.00 C 0
ATOM 343 CB PRO A 61 3.846 25.554 50.314 0.00 0.00 C 0
ATOM 380 CZ PHE A 65 7.519 25.919 47.113 0.00 0.00 C 0
ATOM 594 CB GLU A 93 8.061 20.768 42.117 0.00 0.00 C 0
ATOM 327 OE2 GLU A 59 -1.461 21.832 49.069 0.44 9.64 O 0
ATOM 3146 CB GLU B 93 8.285 17.935 49.039 0.00 0.00 C 0
ATOM 340 CA PRO A 61 2.685 24.927 51.096 0.00 0.00 C 0
ATOM 3144 C GLU B 93 6.819 17.141 50.867 0.00 0.00 C 0
ATOM 350 CB GLN A 62 3.501 20.694 53.139 0.00 0.00 C 0
ATOM 379 CE2 PHE A 65 6.859 25.938 48.344 0.00 0.00 C 0
ATOM 362 CD1 ILE A 63 8.975 23.356 49.460 0.00 0.00 C 0
ATOM 3145 O GLU B 93 6.194 16.566 50.007 0.00 0.00 O 0
ATOM 346 N GLN A 62 3.496 22.986 52.297 0.36 2.19 N 0
ATOM 361 CG2 ILE A 63 8.424 21.275 51.799 0.00 0.00 C 0
ATOM 3143 CA GLU B 93 8.083 17.899 50.541 0.00 0.00 C 0
ATOM 355 N ILE A 63 6.134 22.975 52.943 0.00 0.00 N 0
TER
END

55
tests/reference_output/2P0R_out/pockets/pocket10_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 10:
HEADER 0 - Pocket Score : 0.0965
HEADER 1 - Drug Score : 0.0202
HEADER 2 - Number of V. Vertices : 33
HEADER 3 - Mean alpha-sphere radius : 4.0358
HEADER 4 - Mean alpha-sphere SA : 0.5593
HEADER 5 - Mean B-factor : 0.4816
HEADER 6 - Hydrophobicity Score : 39.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 241.6115
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 17.0000
HEADER 12 - Number of apolar alpha sphere : 18
HEADER 13 - Proportion of apolar alpha sphere : 0.5455
ATOM 1 O STP 10 4.621 21.560 47.942 0.00 4.62
ATOM 2 O STP 10 4.504 21.449 47.739 0.00 4.62
ATOM 3 O STP 10 6.096 22.555 45.468 0.00 3.98
ATOM 4 C STP 10 6.137 23.026 45.157 0.00 3.73
ATOM 5 C STP 10 4.567 21.675 48.074 0.00 4.54
ATOM 6 C STP 10 6.104 22.569 45.494 0.00 3.98
ATOM 7 C STP 10 6.145 23.054 45.172 0.00 3.72
ATOM 8 O STP 10 6.500 22.202 45.066 0.00 3.63
ATOM 9 O STP 10 2.054 22.106 47.519 0.00 3.85
ATOM 10 O STP 10 5.022 20.760 48.748 0.00 4.33
ATOM 11 C STP 10 3.264 22.323 48.364 0.00 3.82
ATOM 12 O STP 10 1.967 22.721 48.316 0.00 3.62
ATOM 13 C STP 10 5.099 20.584 49.309 0.00 4.15
ATOM 14 C STP 10 5.136 20.596 49.343 0.00 4.13
ATOM 15 C STP 10 4.933 22.352 48.025 0.00 4.08
ATOM 16 C STP 10 5.158 22.058 47.584 0.00 4.30
ATOM 17 C STP 10 5.241 22.134 47.395 0.00 4.24
ATOM 18 C STP 10 5.571 22.361 46.916 0.00 4.06
ATOM 19 C STP 10 5.692 22.228 47.524 0.00 3.97
ATOM 20 C STP 10 6.115 22.438 47.207 0.00 3.75
ATOM 21 O STP 10 5.007 20.400 49.155 0.00 4.10
ATOM 22 O STP 10 4.739 20.193 48.283 0.00 4.27
ATOM 23 O STP 10 3.496 22.230 48.633 0.00 3.74
ATOM 24 O STP 10 4.566 21.677 48.106 0.00 4.52
ATOM 25 O STP 10 5.098 20.617 49.261 0.00 4.17
ATOM 26 O STP 10 5.101 20.590 49.306 0.00 4.15
ATOM 27 C STP 10 5.126 20.599 49.330 0.00 4.14
ATOM 28 C STP 10 5.176 20.591 49.409 0.00 4.09
ATOM 29 C STP 10 5.200 20.586 49.391 0.00 4.08
ATOM 30 C STP 10 5.336 20.515 49.469 0.00 3.94
ATOM 31 C STP 10 5.205 20.682 49.557 0.00 3.97
ATOM 32 O STP 10 5.406 21.082 50.173 0.00 3.43
ATOM 33 O STP 10 5.375 20.955 50.298 0.00 3.41
TER
END

73
tests/reference_output/2P0R_out/pockets/pocket11_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0932
HEADER 1 - Drug Score : 0.0020
HEADER 2 - Number of alpha spheres : 59
HEADER 3 - Mean alpha-sphere radius : 4.0734
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6811
HEADER 5 - Mean B-factor of pocket residues : 0.4088
HEADER 6 - Hydrophobicity Score : 5.1053
HEADER 7 - Polarity Score : 12
HEADER 8 - Amino Acid based volume Score : 3.3684
HEADER 9 - Pocket volume (Monte Carlo) : 832.2958
HEADER 10 -Pocket volume (convex hull) : 222.1873
HEADER 11 - Charge Score : -3
HEADER 12 - Local hydrophobic density Score : 3.5556
HEADER 13 - Number of apolar alpha sphere : 9
HEADER 14 - Proportion of apolar alpha sphere : 0.1525
ATOM 2203 OE1 GLU A 295 16.931 2.735 15.283 0.71 2.14 O 0
ATOM 2195 CD PRO A 294 18.794 0.530 17.609 0.00 0.00 C 0
ATOM 2204 OE2 GLU A 295 15.495 1.877 13.893 0.57 4.29 O 0
ATOM 2194 CG PRO A 294 18.698 -0.318 16.393 0.00 0.00 C 0
ATOM 2181 CB SER A 292 21.258 4.639 22.889 0.00 0.00 C 0
ATOM 2180 O SER A 292 21.011 2.867 20.728 0.00 0.00 O 0
ATOM 2134 O ASN A 286 13.789 2.876 22.101 0.00 0.00 O 0
ATOM 2179 C SER A 292 20.537 3.997 20.585 0.00 0.00 C 0
ATOM 2168 OG SER A 290 15.804 5.485 20.672 0.00 0.00 O 0
ATOM 2143 N SER A 288 12.966 3.830 17.423 0.67 1.09 N 0
ATOM 2187 CB SER A 293 17.687 3.782 18.185 0.00 0.00 C 0
ATOM 2148 OG SER A 288 12.645 2.630 14.846 0.00 0.00 O 0
ATOM 2184 CA SER A 293 18.992 3.262 18.815 0.00 0.00 C 0
ATOM 2135 CB ASN A 286 13.213 4.148 24.648 0.00 0.00 C 0
ATOM 2132 CA ASN A 286 13.240 4.900 23.302 0.00 0.00 C 0
ATOM 2141 C GLY A 287 13.309 4.128 18.670 0.00 0.00 C 0
ATOM 2140 CA GLY A 287 12.414 3.575 19.770 0.00 0.00 C 0
ATOM 2120 O TRP A 285 13.831 7.561 23.460 0.00 0.00 O 0
ATOM 2182 OG SER A 292 21.741 5.701 23.697 0.00 0.00 O 0
ATOM 2183 N SER A 293 19.587 4.285 19.695 0.00 0.00 N 0
ATOM 2167 CB SER A 290 15.457 6.840 20.853 0.00 0.00 C 0
ATOM 2169 N ASP A 291 18.106 8.314 21.061 0.44 1.09 N 0
ATOM 2106 CG1 VAL A 283 10.962 10.217 30.543 0.00 0.00 C 0
ATOM 2107 CG2 VAL A 283 12.381 11.489 32.204 0.00 0.00 C 0
ATOM 1801 NH1 ARG A 245 10.700 7.731 33.691 0.00 0.00 N 0
ATOM 2102 CA VAL A 283 13.066 11.415 29.782 0.00 0.00 C 0
ATOM 2111 O GLU A 284 12.515 8.181 26.134 0.00 0.00 O 0
ATOM 2108 N GLU A 284 12.957 10.502 27.570 0.41 1.09 N 0
ATOM 1798 CD ARG A 245 8.751 6.999 31.761 0.00 0.00 C 0
ATOM 1829 CA GLY A 249 9.497 6.604 27.181 0.00 0.00 C 0
ATOM 2333 N LEU A 312 22.322 12.114 24.942 0.76 1.09 N 0
ATOM 2173 CB ASP A 291 19.744 9.320 22.593 0.00 0.00 C 0
ATOM 2332 CB ALA A 311 24.193 9.373 23.541 0.00 0.00 C 0
ATOM 2177 N SER A 292 20.136 6.287 21.474 0.57 1.09 N 0
ATOM 2348 OD2 ASP A 313 17.520 11.229 31.403 0.00 0.00 O 0
ATOM 2939 CG2 VAL B 66 14.443 9.165 37.938 0.00 0.00 C 0
ATOM 2099 OE1 GLN A 282 15.542 13.818 34.600 0.50 9.64 O 0
ATOM 2347 OD1 ASP A 313 16.728 11.876 29.447 0.73 3.21 O 0
ATOM 2115 OE1 GLU A 284 16.642 11.840 24.435 0.69 3.21 O 0
ATOM 2176 OD2 ASP A 291 19.604 11.508 23.547 0.67 2.14 O 0
ATOM 2342 CA ASP A 313 19.209 12.682 28.487 0.00 0.00 C 0
ATOM 2336 O LEU A 312 19.860 12.995 25.837 0.00 0.00 O 0
ATOM 2345 CB ASP A 313 19.115 11.846 29.764 0.00 0.00 C 0
ATOM 2112 CB GLU A 284 14.297 10.854 25.555 0.00 0.00 C 0
ATOM 2330 C ALA A 311 23.459 11.543 24.584 0.00 0.00 C 0
ATOM 2341 N ASP A 313 20.543 12.584 27.911 0.61 4.37 N 0
ATOM 2331 O ALA A 311 24.482 11.680 25.217 0.00 0.00 O 0
ATOM 2334 CA LEU A 312 22.190 12.928 26.160 0.00 0.00 C 0
ATOM 2114 CD GLU A 284 16.274 12.456 25.461 0.00 0.00 C 0
ATOM 2113 CG GLU A 284 15.041 11.981 26.236 0.00 0.00 C 0
ATOM 2335 C LEU A 312 20.761 12.839 26.631 0.00 0.00 C 0
TER
END

81
tests/reference_output/2P0R_out/pockets/pocket11_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 11:
HEADER 0 - Pocket Score : 0.0932
HEADER 1 - Drug Score : 0.0020
HEADER 2 - Number of V. Vertices : 59
HEADER 3 - Mean alpha-sphere radius : 4.0734
HEADER 4 - Mean alpha-sphere SA : 0.6811
HEADER 5 - Mean B-factor : 0.4088
HEADER 6 - Hydrophobicity Score : 5.1053
HEADER 7 - Polarity Score : 12
HEADER 8 - Volume Score : 3.3684
HEADER 9 - Real volume (approximation) : 832.2958
HEADER 10 - Charge Score : -3
HEADER 11 - Local hydrophobic density Score : 3.5556
HEADER 12 - Number of apolar alpha sphere : 9
HEADER 13 - Proportion of apolar alpha sphere : 0.1525
ATOM 1 O STP 11 14.894 0.063 17.335 0.00 3.94
ATOM 2 O STP 11 17.745 2.488 23.233 0.00 4.13
ATOM 3 O STP 11 17.649 2.937 23.138 0.00 4.00
ATOM 4 O STP 11 15.261 1.116 18.040 0.00 3.61
ATOM 5 O STP 11 14.697 0.092 17.520 0.00 4.12
ATOM 6 O STP 11 14.467 -0.295 17.569 0.00 4.39
ATOM 7 O STP 11 14.516 -0.226 17.566 0.00 4.34
ATOM 8 C STP 11 16.479 1.119 20.369 0.00 3.65
ATOM 9 O STP 11 17.484 0.381 21.874 0.00 4.46
ATOM 10 O STP 11 16.632 4.083 23.797 0.00 3.52
ATOM 11 O STP 11 17.360 3.713 24.147 0.00 4.20
ATOM 12 C STP 11 15.242 1.089 18.158 0.00 3.64
ATOM 13 C STP 11 14.563 -0.084 18.626 0.00 4.39
ATOM 14 C STP 11 15.345 0.940 19.199 0.00 3.82
ATOM 15 C STP 11 14.842 0.229 19.010 0.00 4.20
ATOM 16 O STP 11 17.384 5.389 24.727 0.00 4.35
ATOM 17 O STP 11 17.481 5.540 25.209 0.00 4.52
ATOM 18 O STP 11 17.086 5.374 24.527 0.00 4.06
ATOM 19 O STP 11 17.528 2.596 22.345 0.00 3.76
ATOM 20 O STP 11 17.410 2.501 22.005 0.00 3.64
ATOM 21 O STP 11 17.552 2.278 22.217 0.00 3.81
ATOM 22 O STP 11 17.548 2.258 22.195 0.00 3.81
ATOM 23 O STP 11 17.328 6.149 24.121 0.00 3.83
ATOM 24 C STP 11 14.187 7.860 31.517 0.00 4.11
ATOM 25 O STP 11 14.267 6.931 30.276 0.00 4.67
ATOM 26 C STP 11 12.742 6.231 30.110 0.00 4.39
ATOM 27 O STP 11 12.818 6.210 30.099 0.00 4.44
ATOM 28 O STP 11 21.395 8.679 25.794 0.00 3.66
ATOM 29 O STP 11 17.385 5.392 24.725 0.00 4.35
ATOM 30 O STP 11 17.355 6.121 24.161 0.00 3.87
ATOM 31 O STP 11 17.525 5.700 24.972 0.00 4.40
ATOM 32 O STP 11 17.689 6.403 25.040 0.00 4.33
ATOM 33 O STP 11 17.616 6.502 24.746 0.00 4.14
ATOM 34 O STP 11 14.745 7.675 31.680 0.00 4.52
ATOM 35 O STP 11 15.084 8.303 33.650 0.00 4.42
ATOM 36 O STP 11 15.266 9.992 34.269 0.00 3.85
ATOM 37 O STP 11 15.407 7.777 29.871 0.00 4.33
ATOM 38 O STP 11 18.622 8.742 26.751 0.00 4.35
ATOM 39 O STP 11 18.656 9.561 26.559 0.00 3.71
ATOM 40 O STP 11 18.240 9.021 26.935 0.00 4.09
ATOM 41 C STP 11 18.610 8.718 26.764 0.00 4.36
ATOM 42 O STP 11 17.395 7.831 25.930 0.00 4.34
ATOM 43 O STP 11 16.308 8.024 27.882 0.00 4.18
ATOM 44 O STP 11 21.857 8.418 26.921 0.00 4.22
ATOM 45 O STP 11 18.977 8.753 26.777 0.00 4.29
ATOM 46 O STP 11 18.957 9.421 26.616 0.00 3.77
ATOM 47 C STP 11 18.982 8.723 26.794 0.00 4.31
ATOM 48 O STP 11 19.657 8.109 27.070 0.00 4.64
ATOM 49 O STP 11 20.755 8.577 26.618 0.00 4.22
ATOM 50 O STP 11 21.952 8.321 27.375 0.00 4.52
ATOM 51 O STP 11 22.598 9.481 27.579 0.00 3.74
ATOM 52 O STP 11 22.612 9.548 27.577 0.00 3.69
ATOM 53 O STP 11 17.999 9.762 26.934 0.00 3.52
ATOM 54 O STP 11 17.399 8.979 26.949 0.00 3.88
ATOM 55 O STP 11 17.432 9.402 26.946 0.00 3.59
ATOM 56 O STP 11 20.518 9.056 26.309 0.00 3.80
ATOM 57 O STP 11 20.225 8.974 26.454 0.00 3.91
ATOM 58 O STP 11 20.605 8.824 26.489 0.00 4.02
ATOM 59 O STP 11 19.536 9.570 26.455 0.00 3.50
TER
END

41
tests/reference_output/2P0R_out/pockets/pocket12_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0874
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 3.6388
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4694
HEADER 5 - Mean B-factor of pocket residues : 0.5092
HEADER 6 - Hydrophobicity Score : 23.2000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.4000
HEADER 9 - Pocket volume (Monte Carlo) : 130.4008
HEADER 10 -Pocket volume (convex hull) : 4.9318
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0400
ATOM 117 NE ARG A 33 18.170 49.202 35.022 0.73 3.28 N 0
ATOM 866 O ILE A 130 15.298 44.095 36.691 0.62 3.21 O 0
ATOM 841 O GLY A 126 20.226 48.322 36.864 0.00 0.00 O 0
ATOM 116 CD ARG A 33 16.763 49.002 35.333 0.00 0.00 C 0
ATOM 840 C GLY A 126 21.404 48.005 36.803 0.00 0.00 C 0
ATOM 120 NH2 ARG A 33 19.957 50.213 34.017 0.20 4.37 N 0
ATOM 839 CA GLY A 126 22.389 48.846 36.014 0.00 0.00 C 0
ATOM 834 O PRO A 125 24.174 47.560 34.327 0.00 5.36 O 0
ATOM 813 O SER A 122 21.000 42.632 35.595 0.52 6.43 O 0
ATOM 843 CA TYR A 127 21.055 45.994 38.154 0.00 0.00 C 0
ATOM 810 N SER A 122 20.516 42.185 32.999 0.57 1.09 N 0
ATOM 879 CE1 PHE A 131 17.486 40.671 34.971 0.00 0.00 C 0
ATOM 83 CZ PHE A 29 14.464 46.875 33.397 0.00 0.00 C 0
ATOM 796 O ASP A 120 19.612 45.254 30.451 0.38 5.36 O 0
ATOM 815 OG SER A 122 23.443 43.047 33.410 0.49 3.21 O 0
ATOM 802 CA GLN A 121 18.880 42.770 31.373 0.00 0.00 C 0
ATOM 808 OE1 GLN A 121 14.698 42.916 32.392 0.00 0.00 O 0
ATOM 806 CG GLN A 121 16.460 42.917 30.847 0.00 0.00 C 0
ATOM 805 CB GLN A 121 17.533 42.096 31.492 0.00 0.00 C 0
TER
END

47
tests/reference_output/2P0R_out/pockets/pocket12_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 12:
HEADER 0 - Pocket Score : 0.0874
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 3.6388
HEADER 4 - Mean alpha-sphere SA : 0.4694
HEADER 5 - Mean B-factor : 0.5092
HEADER 6 - Hydrophobicity Score : 23.2000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4000
HEADER 9 - Real volume (approximation) : 130.4008
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0400
ATOM 1 O STP 12 18.068 45.891 35.833 0.00 3.41
ATOM 2 O STP 12 20.292 46.808 33.788 0.00 3.43
ATOM 3 O STP 12 20.895 46.958 33.594 0.00 3.41
ATOM 4 O STP 12 18.548 45.342 35.576 0.00 3.65
ATOM 5 O STP 12 18.487 45.430 35.144 0.00 3.79
ATOM 6 O STP 12 18.022 44.083 34.519 0.00 3.48
ATOM 7 O STP 12 17.792 45.571 34.379 0.00 3.71
ATOM 8 O STP 12 21.054 45.773 33.754 0.00 3.64
ATOM 9 O STP 12 21.022 45.635 33.692 0.00 3.56
ATOM 10 O STP 12 20.936 45.870 33.835 0.00 3.69
ATOM 11 O STP 12 20.775 46.757 33.497 0.00 3.59
ATOM 12 O STP 12 20.058 45.881 34.078 0.00 3.71
ATOM 13 O STP 12 20.306 46.666 33.668 0.00 3.58
ATOM 14 O STP 12 20.220 46.547 33.744 0.00 3.59
ATOM 15 O STP 12 19.505 45.784 34.177 0.00 3.77
ATOM 16 O STP 12 17.994 44.086 34.479 0.00 3.49
ATOM 17 C STP 12 17.265 44.889 33.544 0.00 3.44
ATOM 18 O STP 12 18.063 44.276 34.478 0.00 3.55
ATOM 19 O STP 12 18.305 45.286 34.389 0.00 3.97
ATOM 20 O STP 12 18.766 45.359 34.160 0.00 3.81
ATOM 21 O STP 12 18.646 45.418 34.223 0.00 3.90
ATOM 22 O STP 12 18.006 45.380 34.164 0.00 3.92
ATOM 23 O STP 12 18.022 45.502 33.954 0.00 3.85
ATOM 24 O STP 12 17.339 44.814 33.856 0.00 3.57
ATOM 25 O STP 12 17.346 44.592 33.916 0.00 3.48
TER
END

38
tests/reference_output/2P0R_out/pockets/pocket13_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 21
HEADER 3 - Mean alpha-sphere radius : 3.7225
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4364
HEADER 5 - Mean B-factor of pocket residues : 0.3783
HEADER 6 - Hydrophobicity Score : 12.4444
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.5556
HEADER 9 - Pocket volume (Monte Carlo) : 119.5779
HEADER 10 -Pocket volume (convex hull) : 2.2755
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0952
ATOM 2326 OG1 THR A 310 23.627 14.948 21.980 0.19 1.07 O 0
ATOM 2364 O GLU A 316 16.868 14.413 22.498 0.75 3.21 O 0
ATOM 2308 O CYS A 308 22.353 16.541 17.977 0.52 6.43 O 0
ATOM 2324 O THR A 310 22.136 12.406 21.546 0.51 1.07 O 0
ATOM 2035 CD ARG A 275 16.219 17.938 17.519 0.00 0.00 C 0
ATOM 2389 NE1 TRP A 318 18.042 14.969 15.742 0.88 1.09 N 0
ATOM 2368 OE1 GLU A 316 17.497 19.414 20.501 0.39 5.36 O 0
ATOM 2175 OD1 ASP A 291 18.718 11.210 21.579 0.45 5.36 O 0
ATOM 2356 OD2 ASP A 314 20.129 16.993 24.467 0.89 2.14 O 0
ATOM 2366 CG GLU A 316 15.874 17.823 21.140 0.00 0.00 C 0
ATOM 2318 CD2 HIS A 309 21.843 10.869 17.925 0.00 0.00 C 0
ATOM 2387 CD1 TRP A 318 17.614 13.778 16.247 0.00 0.00 C 0
ATOM 2312 CA HIS A 309 22.628 13.955 17.104 0.00 0.00 C 0
ATOM 2365 CB GLU A 316 16.239 17.397 22.573 0.00 0.00 C 0
ATOM 2371 CA PHE A 317 15.124 13.309 20.636 0.00 0.00 C 0
ATOM 2321 N THR A 310 23.295 13.549 19.385 0.00 0.00 N 0
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket13_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 13:
HEADER 0 - Pocket Score : 0.0820
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 21
HEADER 3 - Mean alpha-sphere radius : 3.7225
HEADER 4 - Mean alpha-sphere SA : 0.4364
HEADER 5 - Mean B-factor : 0.3783
HEADER 6 - Hydrophobicity Score : 12.4444
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5556
HEADER 9 - Real volume (approximation) : 119.5779
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0952
ATOM 1 O STP 13 20.074 15.488 20.804 0.00 3.78
ATOM 2 O STP 13 18.833 15.811 19.452 0.00 3.89
ATOM 3 O STP 13 18.852 15.914 19.523 0.00 3.88
ATOM 4 O STP 13 19.473 14.481 19.602 0.00 3.90
ATOM 5 O STP 13 20.112 15.395 21.213 0.00 3.63
ATOM 6 O STP 13 19.699 16.288 20.727 0.00 3.83
ATOM 7 O STP 13 20.064 15.701 20.893 0.00 3.80
ATOM 8 O STP 13 18.822 15.922 19.532 0.00 3.86
ATOM 9 C STP 13 19.729 13.459 19.054 0.00 3.53
ATOM 10 O STP 13 18.978 15.423 19.445 0.00 3.85
ATOM 11 O STP 13 19.471 14.481 19.600 0.00 3.90
ATOM 12 O STP 13 19.474 14.477 19.597 0.00 3.90
ATOM 13 O STP 13 18.393 15.596 19.357 0.00 3.69
ATOM 14 O STP 13 19.267 16.512 21.150 0.00 3.46
ATOM 15 C STP 13 17.511 15.325 19.280 0.00 3.41
ATOM 16 O STP 13 19.842 13.414 19.155 0.00 3.46
ATOM 17 O STP 13 19.801 13.457 19.116 0.00 3.51
ATOM 18 O STP 13 19.601 14.108 19.393 0.00 3.74
ATOM 19 O STP 13 19.694 13.744 19.198 0.00 3.61
ATOM 20 O STP 13 19.543 14.407 19.520 0.00 3.85
ATOM 21 O STP 13 19.652 14.346 19.318 0.00 3.73
TER
END

38
tests/reference_output/2P0R_out/pockets/pocket14_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0796
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 3.6975
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4878
HEADER 5 - Mean B-factor of pocket residues : 0.7292
HEADER 6 - Hydrophobicity Score : 12.4444
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.5556
HEADER 9 - Pocket volume (Monte Carlo) : 118.9432
HEADER 10 -Pocket volume (convex hull) : 3.9774
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 4939 CD1 TRP B 318 17.137 27.686 74.036 0.00 0.00 C 0
ATOM 4864 CA HIS B 309 22.129 28.277 73.108 0.00 0.00 C 0
ATOM 4876 O THR B 310 21.382 29.646 69.077 0.00 0.00 O 0
ATOM 4869 ND1 HIS B 309 20.537 30.941 72.382 0.31 1.09 N 0
ATOM 4860 O CYS B 308 22.565 25.688 72.144 0.42 6.43 O 0
ATOM 4873 N THR B 310 22.749 28.547 70.824 0.58 1.09 N 0
ATOM 4727 OD1 ASP B 291 18.000 30.080 68.274 0.15 2.14 O 0
ATOM 4941 NE1 TRP B 318 17.808 26.621 74.561 0.71 2.19 N 0
ATOM 4587 CD ARG B 275 16.125 23.579 73.215 0.00 0.00 C 0
ATOM 4590 NH1 ARG B 275 18.492 22.362 74.246 0.64 7.66 N 0
ATOM 4920 OE1 GLU B 316 17.612 21.822 70.107 0.20 5.36 O 0
ATOM 4918 CG GLU B 316 15.839 23.221 69.462 0.00 0.00 C 0
ATOM 4908 OD2 ASP B 314 19.680 25.558 66.699 0.69 5.36 O 0
ATOM 4916 O GLU B 316 16.330 26.515 67.848 0.57 1.07 O 0
ATOM 4922 N PHE B 317 14.575 26.203 69.228 0.00 0.00 N 0
ATOM 4923 CA PHE B 317 14.621 27.498 69.883 0.00 0.00 C 0
TER
END

47
tests/reference_output/2P0R_out/pockets/pocket14_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 14:
HEADER 0 - Pocket Score : 0.0796
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 3.6975
HEADER 4 - Mean alpha-sphere SA : 0.4878
HEADER 5 - Mean B-factor : 0.7292
HEADER 6 - Hydrophobicity Score : 12.4444
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.5556
HEADER 9 - Real volume (approximation) : 118.9432
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 14 19.202 27.917 71.211 0.00 3.51
ATOM 2 O STP 14 19.226 27.067 70.896 0.00 3.82
ATOM 3 O STP 14 19.250 27.087 70.944 0.00 3.79
ATOM 4 O STP 14 19.241 27.175 70.952 0.00 3.77
ATOM 5 O STP 14 18.907 28.142 71.048 0.00 3.50
ATOM 6 O STP 14 19.359 26.926 71.426 0.00 3.51
ATOM 7 O STP 14 19.125 24.843 71.770 0.00 3.56
ATOM 8 O STP 14 19.137 24.723 71.603 0.00 3.60
ATOM 9 O STP 14 18.922 25.192 71.235 0.00 3.79
ATOM 10 O STP 14 18.640 25.480 70.938 0.00 3.89
ATOM 11 O STP 14 20.007 26.598 69.989 0.00 3.47
ATOM 12 O STP 14 17.514 25.927 71.062 0.00 3.48
ATOM 13 O STP 14 17.483 25.806 70.995 0.00 3.43
ATOM 14 O STP 14 17.495 25.990 71.053 0.00 3.45
ATOM 15 O STP 14 17.983 27.601 70.684 0.00 3.46
ATOM 16 O STP 14 17.934 25.831 71.026 0.00 3.62
ATOM 17 O STP 14 18.310 25.659 70.946 0.00 3.77
ATOM 18 O STP 14 18.926 26.344 70.799 0.00 3.93
ATOM 19 O STP 14 18.880 27.185 70.646 0.00 3.84
ATOM 20 O STP 14 19.074 26.857 70.683 0.00 3.96
ATOM 21 O STP 14 19.256 26.680 70.385 0.00 3.88
ATOM 22 O STP 14 18.794 25.563 70.841 0.00 3.99
ATOM 23 O STP 14 18.727 25.552 70.855 0.00 3.96
ATOM 24 O STP 14 18.974 25.479 70.563 0.00 3.93
ATOM 25 O STP 14 18.711 25.164 70.059 0.00 3.52
TER
END

53
tests/reference_output/2P0R_out/pockets/pocket15_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 0.0767
HEADER 1 - Drug Score : 0.0028
HEADER 2 - Number of alpha spheres : 47
HEADER 3 - Mean alpha-sphere radius : 3.8227
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4346
HEADER 5 - Mean B-factor of pocket residues : 0.7955
HEADER 6 - Hydrophobicity Score : 10.9286
HEADER 7 - Polarity Score : 8
HEADER 8 - Amino Acid based volume Score : 4.2143
HEADER 9 - Pocket volume (Monte Carlo) : 508.4681
HEADER 10 -Pocket volume (convex hull) : 68.0182
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 8.0000
HEADER 13 - Number of apolar alpha sphere : 9
HEADER 14 - Proportion of apolar alpha sphere : 0.1915
ATOM 3340 CB GLN B 119 20.968 -3.150 67.588 0.00 0.00 C 0
ATOM 3345 N ASP B 120 21.895 -3.307 64.522 0.60 1.09 N 0
ATOM 3352 OD2 ASP B 120 24.066 -5.749 66.236 0.00 0.00 O 0
ATOM 3336 N GLN B 119 19.288 -2.776 65.888 0.00 0.00 N 0
ATOM 3333 CB PRO B 118 16.585 -3.387 64.207 0.00 0.00 C 0
ATOM 3443 NE2 HIS B 132 16.137 -5.443 61.564 0.00 0.00 N 0
ATOM 2670 CZ ARG B 33 22.246 -9.303 57.891 0.00 0.00 C 0
ATOM 3348 O ASP B 120 23.769 -3.742 61.455 0.68 7.50 O 0
ATOM 2669 NE ARG B 33 21.040 -8.787 57.635 0.81 2.19 N 0
ATOM 2672 NH2 ARG B 33 22.477 -9.904 59.050 0.00 0.00 N 0
ATOM 2671 NH1 ARG B 33 23.222 -9.251 56.989 0.34 2.19 N 0
ATOM 3386 O PRO B 125 27.689 -6.119 57.236 0.36 6.43 O 0
ATOM 2668 CD ARG B 33 20.660 -8.098 56.396 0.00 0.00 C 0
ATOM 2635 CZ PHE B 29 17.935 -6.111 58.385 0.00 0.00 C 0
ATOM 3393 O GLY B 126 23.860 -7.034 55.091 0.77 3.21 O 0
ATOM 3392 C GLY B 126 25.046 -6.746 54.929 0.00 0.00 C 0
ATOM 3358 CG GLN B 121 19.504 -2.194 61.058 0.00 0.00 C 0
ATOM 2632 CD2 PHE B 29 16.798 -7.827 59.607 0.00 0.00 C 0
ATOM 2643 OE1 GLU B 30 19.847 -10.965 60.128 0.00 0.00 O 0
ATOM 3442 CE1 HIS B 132 15.063 -5.865 62.209 0.00 0.00 C 0
ATOM 3349 CB ASP B 120 23.838 -4.752 64.075 0.00 0.00 C 0
ATOM 3362 N SER B 122 23.495 -1.062 58.798 0.00 0.00 N 0
ATOM 3367 OG SER B 122 26.708 -1.325 58.264 0.64 2.14 O 0
ATOM 3357 CB GLN B 121 20.552 -1.329 60.376 0.00 0.00 C 0
ATOM 3431 CE1 PHE B 131 20.125 0.149 56.725 0.00 0.00 C 0
ATOM 3418 O ILE B 130 18.446 -3.972 55.259 0.54 5.36 O 0
ATOM 2634 CE2 PHE B 29 17.923 -7.041 59.405 0.00 0.00 C 0
ATOM 3347 C ASP B 120 23.081 -3.126 62.271 0.00 0.00 C 0
ATOM 3365 O SER B 122 24.001 -1.391 56.171 0.55 4.29 O 0
ATOM 3395 CA TYR B 127 24.465 -4.797 53.556 0.00 0.00 C 0
ATOM 3354 CA GLN B 121 21.990 -1.836 60.536 0.00 0.00 C 0
TER
END

69
tests/reference_output/2P0R_out/pockets/pocket15_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 15:
HEADER 0 - Pocket Score : 0.0767
HEADER 1 - Drug Score : 0.0028
HEADER 2 - Number of V. Vertices : 47
HEADER 3 - Mean alpha-sphere radius : 3.8227
HEADER 4 - Mean alpha-sphere SA : 0.4346
HEADER 5 - Mean B-factor : 0.7955
HEADER 6 - Hydrophobicity Score : 10.9286
HEADER 7 - Polarity Score : 8
HEADER 8 - Volume Score : 4.2143
HEADER 9 - Real volume (approximation) : 508.4681
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 8.0000
HEADER 12 - Number of apolar alpha sphere : 9
HEADER 13 - Proportion of apolar alpha sphere : 0.1915
ATOM 1 O STP 15 20.194 -6.669 65.857 0.00 4.00
ATOM 2 O STP 15 19.302 -6.705 64.169 0.00 4.29
ATOM 3 O STP 15 22.214 -6.564 60.076 0.00 3.50
ATOM 4 O STP 15 24.769 -6.899 59.562 0.00 3.81
ATOM 5 O STP 15 24.498 -6.814 59.491 0.00 3.72
ATOM 6 O STP 15 21.625 -5.139 58.615 0.00 3.82
ATOM 7 O STP 15 22.531 -5.336 58.228 0.00 3.81
ATOM 8 O STP 15 22.934 -5.701 58.422 0.00 3.71
ATOM 9 O STP 15 23.613 -5.988 58.581 0.00 3.65
ATOM 10 O STP 15 24.268 -6.113 58.655 0.00 3.70
ATOM 11 O STP 15 24.337 -4.756 57.953 0.00 3.69
ATOM 12 O STP 15 19.351 -5.149 62.950 0.00 3.51
ATOM 13 O STP 15 18.113 -8.925 63.931 0.00 4.65
ATOM 14 O STP 15 22.242 -9.055 63.581 0.00 4.62
ATOM 15 O STP 15 24.776 -4.293 58.101 0.00 3.54
ATOM 16 O STP 15 21.046 -3.142 57.435 0.00 3.49
ATOM 17 O STP 15 18.742 -8.387 63.488 0.00 4.38
ATOM 18 O STP 15 21.067 -7.471 62.275 0.00 4.28
ATOM 19 C STP 15 20.683 -6.316 62.196 0.00 3.99
ATOM 20 O STP 15 21.305 -7.029 61.758 0.00 4.12
ATOM 21 C STP 15 20.346 -5.774 62.062 0.00 3.81
ATOM 22 O STP 15 19.835 -5.733 62.428 0.00 3.81
ATOM 23 C STP 15 20.890 -6.442 61.996 0.00 3.98
ATOM 24 O STP 15 21.330 -5.775 59.666 0.00 3.64
ATOM 25 O STP 15 21.452 -6.672 60.764 0.00 3.80
ATOM 26 C STP 15 20.902 -5.288 60.104 0.00 3.53
ATOM 27 C STP 15 20.692 -5.588 61.185 0.00 3.60
ATOM 28 O STP 15 21.180 -3.123 57.227 0.00 3.47
ATOM 29 O STP 15 24.771 -4.286 58.065 0.00 3.54
ATOM 30 O STP 15 21.904 -4.215 55.911 0.00 3.53
ATOM 31 O STP 15 21.808 -4.454 57.172 0.00 3.90
ATOM 32 O STP 15 21.993 -4.533 57.561 0.00 3.98
ATOM 33 O STP 15 24.306 -4.656 57.902 0.00 3.71
ATOM 34 O STP 15 23.585 -4.634 57.880 0.00 3.69
ATOM 35 O STP 15 24.352 -4.649 57.907 0.00 3.71
ATOM 36 O STP 15 24.699 -4.344 58.058 0.00 3.57
ATOM 37 C STP 15 20.988 -5.124 59.814 0.00 3.51
ATOM 38 C STP 15 21.626 -5.116 58.595 0.00 3.83
ATOM 39 C STP 15 20.713 -3.944 57.986 0.00 3.55
ATOM 40 O STP 15 21.051 -3.158 57.441 0.00 3.49
ATOM 41 C STP 15 21.439 -4.500 57.723 0.00 3.91
ATOM 42 O STP 15 22.256 -4.833 57.963 0.00 3.96
ATOM 43 O STP 15 22.061 -4.599 57.674 0.00 3.98
ATOM 44 O STP 15 22.399 -4.726 57.910 0.00 3.93
ATOM 45 O STP 15 21.734 -4.407 57.488 0.00 4.00
ATOM 46 O STP 15 21.704 -4.339 57.480 0.00 3.96
ATOM 47 O STP 15 21.781 -4.430 57.507 0.00 3.99
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket16_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : 0.0741
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 20
HEADER 3 - Mean alpha-sphere radius : 3.6964
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3921
HEADER 5 - Mean B-factor of pocket residues : 0.4762
HEADER 6 - Hydrophobicity Score : 9.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 2.9000
HEADER 9 - Pocket volume (Monte Carlo) : 166.2820
HEADER 10 -Pocket volume (convex hull) : 4.5717
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1000
ATOM 624 SG CYS A 97 2.577 20.007 30.576 0.00 0.00 S 0
ATOM 1377 N GLY A 190 -2.688 23.547 31.816 0.00 0.00 N 0
ATOM 1374 CA GLY A 189 -2.458 22.559 34.008 0.00 0.00 C 0
ATOM 631 CD1 TRP A 98 0.531 23.921 31.248 0.00 0.00 C 0
ATOM 1380 O GLY A 190 -2.803 22.883 29.185 0.00 0.00 O 0
ATOM 608 CA GLY A 95 2.503 21.248 36.208 0.00 0.00 C 0
ATOM 2906 NE2 GLN B 62 0.939 18.225 36.994 0.61 8.75 N 0
ATOM 1786 OE2 GLU A 243 2.492 15.584 32.332 0.67 2.14 O 0
ATOM 1784 CD GLU A 243 2.694 15.158 33.499 0.00 0.00 C 0
ATOM 1860 O GLY A 253 -0.215 16.355 30.028 0.71 7.50 O 0
ATOM 1777 OG SER A 242 -2.074 14.501 34.227 0.63 6.43 O 0
ATOM 1783 CG GLU A 243 1.575 14.473 34.258 0.00 0.00 C 0
ATOM 610 O GLY A 95 1.251 22.223 34.411 0.36 3.21 O 0
ATOM 1785 OE1 GLU A 243 3.783 15.261 34.092 0.00 0.00 O 0
ATOM 585 NE2 GLN A 91 5.950 20.196 34.395 0.18 1.09 N 0
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket16_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 16:
HEADER 0 - Pocket Score : 0.0741
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 20
HEADER 3 - Mean alpha-sphere radius : 3.6964
HEADER 4 - Mean alpha-sphere SA : 0.3921
HEADER 5 - Mean B-factor : 0.4762
HEADER 6 - Hydrophobicity Score : 9.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 2.9000
HEADER 9 - Real volume (approximation) : 166.2820
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1000
ATOM 1 C STP 16 -0.703 20.660 31.637 0.00 3.51
ATOM 2 O STP 16 -0.812 20.704 31.050 0.00 3.49
ATOM 3 O STP 16 2.253 18.734 33.805 0.00 3.49
ATOM 4 O STP 16 2.716 18.560 34.058 0.00 3.45
ATOM 5 O STP 16 -1.764 19.741 31.334 0.00 3.95
ATOM 6 O STP 16 -1.278 19.903 31.356 0.00 3.93
ATOM 7 O STP 16 -1.286 19.922 31.268 0.00 3.93
ATOM 8 O STP 16 -1.291 18.558 33.444 0.00 4.21
ATOM 9 O STP 16 0.141 18.540 33.212 0.00 3.88
ATOM 10 O STP 16 -0.337 17.740 33.506 0.00 3.75
ATOM 11 O STP 16 -0.221 17.529 33.664 0.00 3.59
ATOM 12 O STP 16 1.896 18.908 33.762 0.00 3.44
ATOM 13 C STP 16 -0.502 20.722 31.885 0.00 3.42
ATOM 14 O STP 16 -0.828 18.820 33.297 0.00 4.14
ATOM 15 O STP 16 -0.715 19.279 32.645 0.00 3.96
ATOM 16 O STP 16 -0.068 18.700 33.204 0.00 3.95
ATOM 17 O STP 16 2.761 18.546 34.093 0.00 3.44
ATOM 18 O STP 16 2.783 18.567 34.049 0.00 3.45
ATOM 19 O STP 16 2.836 18.727 33.815 0.00 3.49
ATOM 20 O STP 16 2.888 18.613 33.980 0.00 3.47
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket17_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : 0.0734
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.8737
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6227
HEADER 5 - Mean B-factor of pocket residues : 0.6140
HEADER 6 - Hydrophobicity Score : 19.6250
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.2500
HEADER 9 - Pocket volume (Monte Carlo) : 320.3098
HEADER 10 -Pocket volume (convex hull) : 15.2698
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1176
ATOM 2564 CD ARG B 20 1.895 -9.042 63.508 0.00 0.00 C 0
ATOM 3544 CD2 LEU B 142 2.332 -5.441 63.968 0.00 0.00 C 0
ATOM 3543 CD1 LEU B 142 1.940 -3.858 62.018 0.00 0.00 C 0
ATOM 2567 NH1 ARG B 20 -0.615 -10.157 62.593 0.00 0.00 N 0
ATOM 2566 CZ ARG B 20 -0.197 -10.360 63.845 0.00 0.00 C 0
ATOM 3492 O GLN B 137 -1.090 -3.041 67.202 0.32 7.50 O 0
ATOM 2582 OG1 THR B 22 3.332 -6.306 58.107 0.65 7.50 O 0
ATOM 2572 O ILE B 21 4.190 -10.199 60.500 0.00 0.00 O 0
ATOM 3522 OE2 GLU B 140 -0.399 -9.585 67.558 0.50 3.21 O 0
ATOM 3518 CB GLU B 140 1.528 -6.941 68.115 0.00 0.00 C 0
ATOM 3513 OG SER B 139 -2.891 -5.975 69.521 0.69 5.36 O 0
ATOM 3493 CB GLN B 137 0.258 -1.769 65.012 0.00 0.00 C 0
ATOM 2565 NE ARG B 20 0.961 -9.856 64.292 0.00 0.00 N 0
ATOM 2578 CA THR B 22 4.441 -8.458 58.374 0.00 0.00 C 0
ATOM 2580 O THR B 22 3.562 -8.297 56.123 0.00 0.00 O 0
ATOM 2579 C THR B 22 4.499 -8.641 56.836 0.00 0.00 C 0
ATOM 2587 O HIS B 23 4.816 -11.612 54.959 0.52 8.57 O 0
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket17_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 17:
HEADER 0 - Pocket Score : 0.0734
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.8737
HEADER 4 - Mean alpha-sphere SA : 0.6227
HEADER 5 - Mean B-factor : 0.6140
HEADER 6 - Hydrophobicity Score : 19.6250
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.2500
HEADER 9 - Real volume (approximation) : 320.3098
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1176
ATOM 1 C STP 17 -0.180 -6.713 61.783 0.00 3.56
ATOM 2 O STP 17 -1.988 -6.341 64.382 0.00 4.43
ATOM 3 O STP 17 0.439 -7.079 60.530 0.00 3.85
ATOM 4 O STP 17 1.165 -8.346 60.082 0.00 3.57
ATOM 5 O STP 17 -1.174 -6.469 65.339 0.00 3.90
ATOM 6 O STP 17 -1.627 -6.540 64.913 0.00 4.22
ATOM 7 O STP 17 -1.480 -6.449 66.302 0.00 3.55
ATOM 8 C STP 17 -2.174 -5.247 63.374 0.00 4.55
ATOM 9 O STP 17 -1.471 -6.621 64.938 0.00 4.10
ATOM 10 O STP 17 -0.849 -6.895 63.839 0.00 3.50
ATOM 11 O STP 17 -1.005 -6.836 63.974 0.00 3.62
ATOM 12 O STP 17 -0.638 -6.853 65.304 0.00 3.55
ATOM 13 O STP 17 0.908 -8.760 59.500 0.00 3.72
ATOM 14 O STP 17 0.471 -9.896 58.519 0.00 4.22
ATOM 15 O STP 17 0.320 -9.172 58.629 0.00 4.19
ATOM 16 O STP 17 2.072 -11.479 57.601 0.00 3.81
ATOM 17 O STP 17 2.092 -10.999 57.807 0.00 3.51
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket18_atm.pdb Normal file
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@@ -0,0 +1,43 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : 0.0703
HEADER 1 - Drug Score : 0.0394
HEADER 2 - Number of alpha spheres : 25
HEADER 3 - Mean alpha-sphere radius : 3.8751
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5679
HEADER 5 - Mean B-factor of pocket residues : 0.7752
HEADER 6 - Hydrophobicity Score : 21.8750
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 284.1812
HEADER 10 -Pocket volume (convex hull) : 16.8484
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 16.0000
HEADER 13 - Number of apolar alpha sphere : 17
HEADER 14 - Proportion of apolar alpha sphere : 0.6800
ATOM 64 CD GLN A 27 7.532 56.165 38.625 0.00 0.00 C 0
ATOM 65 OE1 GLN A 27 8.118 57.065 38.005 0.56 7.50 O 0
ATOM 66 NE2 GLN A 27 6.755 56.406 39.684 0.65 6.56 N 0
ATOM 137 OE1 GLU A 35 12.803 57.554 42.729 0.42 6.43 O 0
ATOM 103 CA MET A 32 11.298 52.230 38.954 0.00 0.00 C 0
ATOM 106 CB MET A 32 10.293 51.085 38.931 0.00 0.00 C 0
ATOM 105 O MET A 32 13.242 51.655 40.239 0.00 0.00 O 0
ATOM 135 CG GLU A 35 12.793 55.209 43.256 0.00 0.00 C 0
ATOM 107 CG MET A 32 8.869 51.543 39.025 0.00 0.00 C 0
ATOM 108 SD MET A 32 7.639 50.225 39.105 0.00 0.00 S 0
ATOM 200 CE1 PHE A 43 9.337 47.743 41.664 0.00 0.00 C 0
ATOM 52 CB SER A 25 3.884 52.452 40.968 0.00 0.00 C 0
ATOM 53 OG SER A 25 4.606 52.130 39.791 0.00 0.00 O 0
ATOM 62 CB GLN A 27 6.397 53.887 38.237 0.00 0.00 C 0
ATOM 136 CD GLU A 35 12.821 56.694 43.667 0.00 0.00 C 0
ATOM 40 CE1 HIS A 23 4.985 48.601 41.019 0.00 0.00 C 0
ATOM 198 CD1 PHE A 43 10.676 47.759 42.042 0.00 0.00 C 0
ATOM 144 SG CYS A 36 14.203 50.056 43.160 0.00 0.00 S 0
ATOM 134 CB GLU A 35 13.206 54.987 41.765 0.00 0.00 C 0
ATOM 96 O GLN A 31 12.787 54.534 38.268 0.68 4.29 O 0
ATOM 63 CG GLN A 27 7.693 54.702 38.207 0.00 0.00 C 0
TER
END

47
tests/reference_output/2P0R_out/pockets/pocket18_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 18:
HEADER 0 - Pocket Score : 0.0703
HEADER 1 - Drug Score : 0.0394
HEADER 2 - Number of V. Vertices : 25
HEADER 3 - Mean alpha-sphere radius : 3.8751
HEADER 4 - Mean alpha-sphere SA : 0.5679
HEADER 5 - Mean B-factor : 0.7752
HEADER 6 - Hydrophobicity Score : 21.8750
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 284.1812
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 16.0000
HEADER 12 - Number of apolar alpha sphere : 17
HEADER 13 - Proportion of apolar alpha sphere : 0.6800
ATOM 1 O STP 18 9.873 57.110 40.970 0.00 3.45
ATOM 2 C STP 18 10.169 52.129 42.859 0.00 4.07
ATOM 3 C STP 18 7.693 51.678 43.525 0.00 4.65
ATOM 4 C STP 18 10.114 52.177 42.844 0.00 4.07
ATOM 5 O STP 18 7.428 53.447 42.016 0.00 3.83
ATOM 6 C STP 18 7.283 51.988 42.326 0.00 3.69
ATOM 7 O STP 18 7.372 53.467 41.688 0.00 3.61
ATOM 8 O STP 18 9.261 56.285 42.497 0.00 3.77
ATOM 9 C STP 18 7.496 51.434 43.419 0.00 4.48
ATOM 10 C STP 18 10.089 51.870 43.152 0.00 4.30
ATOM 11 C STP 18 10.351 51.770 43.309 0.00 4.22
ATOM 12 C STP 18 9.453 51.972 43.635 0.00 4.67
ATOM 13 C STP 18 9.783 51.221 42.496 0.00 3.60
ATOM 14 C STP 18 10.040 51.881 43.170 0.00 4.32
ATOM 15 O STP 18 9.814 56.056 41.486 0.00 3.57
ATOM 16 O STP 18 9.925 56.172 41.221 0.00 3.53
ATOM 17 O STP 18 10.367 56.496 40.544 0.00 3.44
ATOM 18 O STP 18 10.877 56.777 40.009 0.00 3.42
ATOM 19 C STP 18 9.526 54.137 41.691 0.00 3.78
ATOM 20 C STP 18 9.607 54.831 41.293 0.00 3.63
ATOM 21 C STP 18 9.469 54.324 41.547 0.00 3.80
ATOM 22 C STP 18 7.565 53.586 41.433 0.00 3.42
ATOM 23 C STP 18 9.335 54.317 41.713 0.00 3.89
ATOM 24 C STP 18 9.418 54.448 41.615 0.00 3.83
ATOM 25 C STP 18 9.414 54.325 41.632 0.00 3.85
TER
END

47
tests/reference_output/2P0R_out/pockets/pocket19_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 19:
HEADER 0 - Pocket Score : 0.0540
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 34
HEADER 3 - Mean alpha-sphere radius : 4.0010
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5332
HEADER 5 - Mean B-factor of pocket residues : 0.8006
HEADER 6 - Hydrophobicity Score : 20.8333
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.8333
HEADER 9 - Pocket volume (Monte Carlo) : 370.9989
HEADER 10 -Pocket volume (convex hull) : 31.4529
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 2948 NE1 TRP B 67 9.537 5.577 42.941 0.65 1.09 N 0
ATOM 2806 O ALA B 50 9.410 2.025 41.759 0.43 8.57 O 0
ATOM 2809 CA SER B 51 6.756 2.911 41.996 0.00 0.00 C 0
ATOM 2946 CD1 TRP B 67 10.791 5.409 42.408 0.00 0.00 C 0
ATOM 1801 NH1 ARG A 245 10.700 7.731 33.691 0.00 0.00 N 0
ATOM 1802 NH2 ARG A 245 9.503 9.619 34.228 0.49 5.47 N 0
ATOM 1800 CZ ARG A 245 9.637 8.511 33.508 0.00 0.00 C 0
ATOM 2925 O PHE B 65 10.933 8.937 39.657 0.00 0.00 O 0
ATOM 1799 NE ARG A 245 8.712 8.199 32.602 0.65 1.09 N 0
ATOM 1796 CB ARG A 245 6.200 6.917 31.895 0.00 0.00 C 0
ATOM 1798 CD ARG A 245 8.751 6.999 31.761 0.00 0.00 C 0
ATOM 2821 ND2 ASN B 52 3.713 7.082 38.405 0.43 9.84 N 0
ATOM 2820 OD1 ASN B 52 5.252 7.290 40.034 0.00 0.00 O 0
ATOM 2922 N PHE B 65 10.275 11.638 39.510 0.58 1.09 N 0
ATOM 2897 CD PRO B 61 4.112 11.356 40.072 0.00 0.00 C 0
ATOM 2910 O ILE B 63 7.957 13.483 38.714 0.62 1.07 O 0
ATOM 2916 CA PRO B 64 10.051 12.487 37.216 0.00 0.00 C 0
ATOM 2087 CH2 TRP A 280 7.593 13.169 33.391 0.00 0.00 C 0
ATOM 2896 CG PRO B 61 5.266 11.804 40.867 0.00 0.00 C 0
ATOM 1781 O GLU A 243 3.039 10.509 33.721 0.38 7.50 O 0
ATOM 1792 N ARG A 245 3.836 7.552 31.936 0.45 3.28 N 0
ATOM 2894 O PRO B 61 4.125 13.873 37.996 0.70 1.07 O 0
ATOM 2884 CB ARG B 60 1.662 10.959 38.119 0.00 0.00 C 0
ATOM 2814 N ASN B 52 5.026 4.545 41.543 0.73 2.19 N 0
ATOM 2819 CG ASN B 52 4.173 6.853 39.640 0.00 0.00 C 0
TER
END

56
tests/reference_output/2P0R_out/pockets/pocket19_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 19:
HEADER 0 - Pocket Score : 0.0540
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 34
HEADER 3 - Mean alpha-sphere radius : 4.0010
HEADER 4 - Mean alpha-sphere SA : 0.5332
HEADER 5 - Mean B-factor : 0.8006
HEADER 6 - Hydrophobicity Score : 20.8333
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.8333
HEADER 9 - Real volume (approximation) : 370.9989
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 19 8.646 4.843 39.309 0.00 3.81
ATOM 2 O STP 19 8.670 6.888 37.050 0.00 4.01
ATOM 3 O STP 19 7.690 5.224 35.649 0.00 4.38
ATOM 4 O STP 19 7.729 5.195 35.566 0.00 4.33
ATOM 5 O STP 19 6.998 6.418 35.945 0.00 4.16
ATOM 6 O STP 19 6.716 7.405 35.892 0.00 3.93
ATOM 7 O STP 19 6.324 7.901 35.649 0.00 3.88
ATOM 8 O STP 19 7.562 9.442 37.663 0.00 3.95
ATOM 9 O STP 19 8.541 5.065 38.991 0.00 4.11
ATOM 10 O STP 19 8.716 5.807 39.170 0.00 3.87
ATOM 11 O STP 19 8.297 6.788 37.136 0.00 4.23
ATOM 12 O STP 19 7.336 7.058 36.540 0.00 4.07
ATOM 13 O STP 19 6.456 9.849 37.015 0.00 4.14
ATOM 14 O STP 19 6.645 9.900 37.174 0.00 4.11
ATOM 15 O STP 19 8.633 4.965 38.698 0.00 4.31
ATOM 16 O STP 19 8.378 6.510 37.138 0.00 4.33
ATOM 17 O STP 19 7.632 9.458 37.646 0.00 3.90
ATOM 18 O STP 19 7.323 9.732 37.778 0.00 3.92
ATOM 19 O STP 19 7.543 9.464 37.657 0.00 3.95
ATOM 20 O STP 19 7.104 9.759 37.454 0.00 4.02
ATOM 21 O STP 19 6.861 11.062 36.249 0.00 3.63
ATOM 22 O STP 19 6.936 9.973 38.113 0.00 3.70
ATOM 23 O STP 19 7.237 9.911 38.442 0.00 3.65
ATOM 24 O STP 19 6.029 8.863 34.953 0.00 3.63
ATOM 25 O STP 19 5.300 8.068 35.254 0.00 3.66
ATOM 26 O STP 19 5.939 8.512 35.487 0.00 3.94
ATOM 27 O STP 19 6.064 10.050 36.594 0.00 4.20
ATOM 28 O STP 19 6.176 10.709 36.316 0.00 4.08
ATOM 29 O STP 19 6.129 10.789 36.315 0.00 4.04
ATOM 30 O STP 19 4.902 10.083 36.786 0.00 3.61
ATOM 31 O STP 19 4.863 10.694 36.711 0.00 3.51
ATOM 32 O STP 19 6.122 10.436 36.533 0.00 4.17
ATOM 33 O STP 19 6.064 10.538 36.529 0.00 4.13
ATOM 34 O STP 19 6.918 3.876 37.341 0.00 4.66
TER
END

50
tests/reference_output/2P0R_out/pockets/pocket1_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 0.3579
HEADER 1 - Drug Score : 0.0540
HEADER 2 - Number of alpha spheres : 46
HEADER 3 - Mean alpha-sphere radius : 3.8728
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4671
HEADER 5 - Mean B-factor of pocket residues : 0.7038
HEADER 6 - Hydrophobicity Score : 10.1429
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.4286
HEADER 9 - Pocket volume (Monte Carlo) : 386.6498
HEADER 10 -Pocket volume (convex hull) : 47.0975
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 14.6250
HEADER 13 - Number of apolar alpha sphere : 16
HEADER 14 - Proportion of apolar alpha sphere : 0.3478
ATOM 4329 OG SER B 242 -2.458 22.779 57.442 0.46 2.14 O 0
ATOM 4308 O ALA B 239 -6.176 24.381 55.461 0.52 7.50 O 0
ATOM 4328 CB SER B 242 -3.494 23.750 57.388 0.00 0.00 C 0
ATOM 326 OE1 GLU A 59 -3.044 21.598 50.555 0.00 0.00 O 0
ATOM 323 CB GLU A 59 -3.538 24.430 50.590 0.00 0.00 C 0
ATOM 5142 O LEU E 356 -3.779 19.268 60.303 0.71 2.14 O 0
ATOM 5143 CB LEU E 356 -4.971 16.227 60.338 0.00 0.00 C 0
HETATM 5137 O ACE E 355 -7.922 17.564 59.708 0.00 0.00 O 0
ATOM 3926 CA GLY B 189 -1.806 15.347 57.587 0.00 0.00 C 0
ATOM 3919 O LYS B 188 -2.310 13.999 55.215 0.16 8.57 O 0
ATOM 5145 CD1 LEU E 356 -5.131 13.800 59.853 0.00 0.00 C 0
ATOM 5150 O LEU E 357 -0.739 17.137 59.981 0.00 0.00 O 0
ATOM 3162 O GLY B 95 1.796 16.322 56.982 0.00 0.00 O 0
ATOM 3925 N GLY B 189 -0.844 15.092 56.538 0.00 0.00 N 0
ATOM 3921 CG LYS B 188 -1.076 15.859 52.881 0.00 0.00 C 0
ATOM 3923 CE LYS B 188 -2.528 17.163 51.213 0.00 0.00 C 0
ATOM 4335 CG GLU B 243 1.200 23.713 56.721 0.00 0.00 C 0
ATOM 3160 CA GLY B 95 3.021 17.527 55.300 0.00 0.00 C 0
ATOM 4336 CD GLU B 243 2.401 23.261 57.540 0.00 0.00 C 0
ATOM 4338 OE2 GLU B 243 3.328 22.668 56.956 0.00 0.00 O 0
ATOM 3176 SG CYS B 97 2.842 18.748 60.855 0.00 0.00 S 0
ATOM 4327 O SER B 242 -1.793 25.960 56.221 0.37 1.07 O 0
ATOM 5149 C LEU E 357 -0.704 18.267 60.447 0.00 0.00 C 0
ATOM 351 CG GLN A 62 1.945 20.477 53.022 0.00 0.00 C 0
ATOM 353 OE1 GLN A 62 1.389 18.286 52.065 0.59 2.14 O 0
ATOM 352 CD GLN A 62 1.503 19.518 51.878 0.00 0.00 C 0
ATOM 331 O ARG A 60 0.082 24.654 51.811 0.56 2.14 O 0
ATOM 4412 O GLY B 253 -0.409 21.779 61.354 0.00 0.00 O 0
TER
END

68
tests/reference_output/2P0R_out/pockets/pocket1_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 1:
HEADER 0 - Pocket Score : 0.3579
HEADER 1 - Drug Score : 0.0540
HEADER 2 - Number of V. Vertices : 46
HEADER 3 - Mean alpha-sphere radius : 3.8728
HEADER 4 - Mean alpha-sphere SA : 0.4671
HEADER 5 - Mean B-factor : 0.7038
HEADER 6 - Hydrophobicity Score : 10.1429
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.4286
HEADER 9 - Real volume (approximation) : 386.6498
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 14.6250
HEADER 12 - Number of apolar alpha sphere : 16
HEADER 13 - Proportion of apolar alpha sphere : 0.3478
ATOM 1 O STP 1 -3.432 22.587 53.988 0.00 3.59
ATOM 2 O STP 1 -3.260 22.979 53.876 0.00 3.60
ATOM 3 O STP 1 -3.021 23.020 53.879 0.00 3.62
ATOM 4 O STP 1 -5.139 18.000 56.241 0.00 4.47
ATOM 5 C STP 1 -5.520 15.759 56.519 0.00 3.89
ATOM 6 O STP 1 -6.092 15.865 56.176 0.00 4.33
ATOM 7 O STP 1 -5.689 16.686 56.029 0.00 4.39
ATOM 8 O STP 1 -1.988 19.065 56.992 0.00 3.77
ATOM 9 O STP 1 -1.054 19.135 56.359 0.00 4.05
ATOM 10 O STP 1 -1.030 19.140 56.509 0.00 4.02
ATOM 11 C STP 1 -4.106 17.799 55.060 0.00 4.21
ATOM 12 O STP 1 -1.993 19.036 55.522 0.00 4.23
ATOM 13 C STP 1 -3.377 18.910 55.294 0.00 4.52
ATOM 14 O STP 1 0.134 19.899 56.615 0.00 3.96
ATOM 15 C STP 1 0.576 19.947 56.972 0.00 3.83
ATOM 16 C STP 1 0.711 20.023 56.817 0.00 3.72
ATOM 17 O STP 1 1.860 19.667 57.707 0.00 3.42
ATOM 18 O STP 1 0.843 19.911 57.140 0.00 3.72
ATOM 19 O STP 1 -3.137 23.728 53.950 0.00 3.46
ATOM 20 O STP 1 -2.696 23.368 53.911 0.00 3.59
ATOM 21 O STP 1 -1.985 19.068 56.996 0.00 3.77
ATOM 22 C STP 1 0.222 20.436 57.761 0.00 3.57
ATOM 23 O STP 1 -0.922 19.206 56.582 0.00 3.98
ATOM 24 O STP 1 0.204 19.918 56.995 0.00 3.93
ATOM 25 C STP 1 0.449 19.944 57.157 0.00 3.87
ATOM 26 C STP 1 1.216 19.842 57.802 0.00 3.63
ATOM 27 O STP 1 1.221 19.822 57.782 0.00 3.64
ATOM 28 O STP 1 1.172 19.834 57.741 0.00 3.65
ATOM 29 C STP 1 0.813 20.142 56.427 0.00 3.60
ATOM 30 C STP 1 0.101 19.921 56.477 0.00 3.96
ATOM 31 O STP 1 -0.077 19.777 56.374 0.00 3.98
ATOM 32 O STP 1 -0.991 19.219 55.754 0.00 4.20
ATOM 33 C STP 1 -0.569 18.753 55.281 0.00 3.79
ATOM 34 C STP 1 -0.570 18.754 55.282 0.00 3.80
ATOM 35 O STP 1 -1.252 19.193 55.508 0.00 4.25
ATOM 36 C STP 1 -1.917 19.656 54.605 0.00 4.25
ATOM 37 C STP 1 -1.637 19.484 54.228 0.00 3.91
ATOM 38 C STP 1 -1.629 19.517 54.148 0.00 3.87
ATOM 39 O STP 1 -2.038 19.977 54.317 0.00 4.22
ATOM 40 C STP 1 -1.829 19.936 53.875 0.00 3.91
ATOM 41 O STP 1 -0.779 18.887 55.413 0.00 3.96
ATOM 42 O STP 1 -1.409 21.924 53.930 0.00 3.76
ATOM 43 O STP 1 -0.928 22.231 54.249 0.00 3.58
ATOM 44 O STP 1 -2.523 23.108 53.821 0.00 3.64
ATOM 45 O STP 1 -2.556 23.326 53.879 0.00 3.61
ATOM 46 O STP 1 0.191 20.674 58.137 0.00 3.45
TER
END

41
tests/reference_output/2P0R_out/pockets/pocket20_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 20:
HEADER 0 - Pocket Score : 0.0475
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 23
HEADER 3 - Mean alpha-sphere radius : 4.0202
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6976
HEADER 5 - Mean B-factor of pocket residues : 0.5092
HEADER 6 - Hydrophobicity Score : 12.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.6250
HEADER 9 - Pocket volume (Monte Carlo) : 279.1420
HEADER 10 -Pocket volume (convex hull) : 12.8866
HEADER 11 - Charge Score : 3
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0870
ATOM 702 O LEU A 108 14.548 29.949 16.096 0.55 6.43 O 0
ATOM 713 OD1 ASN A 109 12.412 34.568 15.449 0.59 5.36 O 0
ATOM 1649 O LYS A 225 11.870 29.904 9.315 0.00 0.00 O 0
ATOM 712 CG ASN A 109 11.575 33.694 15.586 0.00 0.00 C 0
ATOM 708 CA ASN A 109 13.280 32.318 16.913 0.00 0.00 C 0
ATOM 715 N GLN A 110 15.067 33.877 17.482 0.65 1.09 N 0
ATOM 719 CB GLN A 110 17.157 35.173 17.626 0.00 0.00 C 0
ATOM 724 N LYS A 111 14.241 36.438 17.493 0.00 0.00 N 0
ATOM 728 CB LYS A 111 13.511 37.947 15.851 0.00 0.00 C 0
ATOM 723 NE2 GLN A 110 19.045 32.911 15.556 0.35 8.75 N 0
ATOM 721 CD GLN A 110 19.054 33.984 16.354 0.00 0.00 C 0
ATOM 722 OE1 GLN A 110 19.786 34.960 16.149 0.00 0.00 O 0
ATOM 1657 C ARG A 226 9.181 31.258 10.733 0.00 0.00 C 0
ATOM 1656 CA ARG A 226 9.354 30.859 9.257 0.00 0.00 C 0
ATOM 1658 O ARG A 226 8.635 32.310 11.019 0.47 7.50 O 0
ATOM 714 ND2 ASN A 109 10.420 33.697 14.917 0.61 2.19 N 0
ATOM 1641 O LEU A 224 10.763 27.660 11.810 0.53 6.43 O 0
ATOM 1667 CA GLY A 227 9.730 30.788 13.074 0.00 0.00 C 0
ATOM 1666 N GLY A 227 9.646 30.420 11.660 0.00 0.00 N 0
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket20_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 20:
HEADER 0 - Pocket Score : 0.0475
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 23
HEADER 3 - Mean alpha-sphere radius : 4.0202
HEADER 4 - Mean alpha-sphere SA : 0.6976
HEADER 5 - Mean B-factor : 0.5092
HEADER 6 - Hydrophobicity Score : 12.0000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.6250
HEADER 9 - Real volume (approximation) : 279.1420
HEADER 10 - Charge Score : 3
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0870
ATOM 1 O STP 20 13.785 31.936 12.465 0.00 4.21
ATOM 2 O STP 20 13.798 32.093 13.542 0.00 3.42
ATOM 3 O STP 20 15.442 32.888 13.789 0.00 3.84
ATOM 4 O STP 20 15.721 35.515 14.317 0.00 3.62
ATOM 5 O STP 20 15.723 35.519 14.313 0.00 3.63
ATOM 6 O STP 20 15.554 32.921 13.654 0.00 3.98
ATOM 7 O STP 20 16.076 35.013 13.683 0.00 4.09
ATOM 8 C STP 20 16.562 36.007 13.352 0.00 4.39
ATOM 9 C STP 20 16.195 35.486 13.292 0.00 4.45
ATOM 10 O STP 20 16.202 35.490 13.241 0.00 4.48
ATOM 11 O STP 20 16.183 35.418 13.338 0.00 4.40
ATOM 12 O STP 20 11.849 33.659 9.595 0.00 3.77
ATOM 13 O STP 20 12.722 33.663 11.246 0.00 4.31
ATOM 14 O STP 20 12.707 33.515 11.359 0.00 4.23
ATOM 15 O STP 20 12.675 33.622 11.307 0.00 4.26
ATOM 16 O STP 20 13.303 30.142 12.667 0.00 3.65
ATOM 17 O STP 20 13.716 31.885 12.492 0.00 4.17
ATOM 18 O STP 20 13.510 32.175 12.307 0.00 4.10
ATOM 19 O STP 20 12.826 32.797 12.091 0.00 3.82
ATOM 20 O STP 20 12.822 33.037 11.713 0.00 4.06
ATOM 21 O STP 20 12.647 33.160 11.584 0.00 4.04
ATOM 22 O STP 20 12.561 33.001 11.572 0.00 3.89
ATOM 23 O STP 20 12.088 33.204 11.724 0.00 3.64
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket21_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 21:
HEADER 0 - Pocket Score : 0.0465
HEADER 1 - Drug Score : 0.0142
HEADER 2 - Number of alpha spheres : 27
HEADER 3 - Mean alpha-sphere radius : 3.9281
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6600
HEADER 5 - Mean B-factor of pocket residues : 0.4483
HEADER 6 - Hydrophobicity Score : -9.3750
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 3.8750
HEADER 9 - Pocket volume (Monte Carlo) : 359.6914
HEADER 10 -Pocket volume (convex hull) : 34.3167
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 12.0000
HEADER 13 - Number of apolar alpha sphere : 13
HEADER 14 - Proportion of apolar alpha sphere : 0.4815
ATOM 2424 CG LYS A 322 5.133 5.657 9.702 0.00 0.00 C 0
ATOM 2426 CE LYS A 322 4.989 3.124 9.316 0.00 0.00 C 0
ATOM 2460 CB ALA A 326 1.969 5.869 15.007 0.00 0.00 C 0
ATOM 2427 NZ LYS A 322 4.063 3.369 8.180 0.00 0.00 N 0
ATOM 2422 O LYS A 322 4.086 7.520 12.471 0.67 5.36 O 0
ATOM 2434 OD1 ASP A 323 7.277 4.557 13.455 0.67 9.64 O 0
ATOM 2451 CB LYS A 325 1.910 10.505 12.327 0.00 0.00 C 0
ATOM 2457 CA ALA A 326 1.238 7.178 15.369 0.00 0.00 C 0
ATOM 1525 CG LYS A 210 -3.295 8.952 13.937 0.00 0.00 C 0
ATOM 1527 CE LYS A 210 -2.765 7.664 16.012 0.00 0.00 C 0
ATOM 2455 NZ LYS A 325 1.878 10.755 7.855 0.00 5.47 N 0
ATOM 1521 CA LYS A 210 -3.872 10.844 12.313 0.00 0.00 C 0
ATOM 2453 CD LYS A 325 1.829 11.818 10.143 0.00 0.00 C 0
ATOM 1516 O THR A 209 -1.667 12.542 11.972 0.00 0.00 O 0
ATOM 1523 O LYS A 210 -5.188 10.334 10.406 0.00 0.00 O 0
ATOM 1541 O ALA A 212 -3.631 14.355 6.775 0.67 7.50 O 0
ATOM 1538 N ALA A 212 -4.369 14.239 9.363 0.00 0.00 N 0
ATOM 2454 CE LYS A 325 2.590 10.873 9.182 0.00 0.00 C 0
ATOM 1542 CB ALA A 212 -2.278 15.543 9.525 0.00 0.00 C 0
ATOM 1546 O PRO A 213 -1.160 15.349 5.530 0.31 3.21 O 0
ATOM 2456 N ALA A 326 1.926 8.328 14.798 0.00 0.00 N 0
ATOM 2449 C LYS A 325 1.316 9.500 14.591 0.00 0.00 C 0
ATOM 2450 O LYS A 325 0.172 9.754 14.989 0.00 0.00 O 0
TER
END

49
tests/reference_output/2P0R_out/pockets/pocket21_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 21:
HEADER 0 - Pocket Score : 0.0465
HEADER 1 - Drug Score : 0.0142
HEADER 2 - Number of V. Vertices : 27
HEADER 3 - Mean alpha-sphere radius : 3.9281
HEADER 4 - Mean alpha-sphere SA : 0.6600
HEADER 5 - Mean B-factor : 0.4483
HEADER 6 - Hydrophobicity Score : -9.3750
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.8750
HEADER 9 - Real volume (approximation) : 359.6914
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13
HEADER 13 - Proportion of apolar alpha sphere : 0.4815
ATOM 1 C STP 21 1.680 4.310 11.297 0.00 4.03
ATOM 2 O STP 21 1.055 4.865 10.902 0.00 4.32
ATOM 3 O STP 21 3.837 3.939 12.621 0.00 3.59
ATOM 4 C STP 21 3.410 4.053 12.339 0.00 3.53
ATOM 5 O STP 21 3.902 3.990 12.567 0.00 3.54
ATOM 6 C STP 21 -0.096 6.696 11.133 0.00 4.47
ATOM 7 C STP 21 -1.463 5.468 12.812 0.00 4.09
ATOM 8 C STP 21 -1.136 7.929 9.962 0.00 4.64
ATOM 9 C STP 21 -1.076 8.957 10.019 0.00 4.08
ATOM 10 C STP 21 -1.069 9.073 10.088 0.00 3.99
ATOM 11 O STP 21 -1.444 9.448 9.535 0.00 3.95
ATOM 12 O STP 21 -1.137 9.130 9.937 0.00 4.01
ATOM 13 O STP 21 -2.164 11.358 8.461 0.00 3.74
ATOM 14 O STP 21 -1.983 11.165 8.325 0.00 3.91
ATOM 15 C STP 21 -0.255 9.002 10.015 0.00 3.51
ATOM 16 O STP 21 0.311 6.933 9.896 0.00 4.61
ATOM 17 O STP 21 1.006 6.881 9.527 0.00 4.31
ATOM 18 O STP 21 -1.256 12.316 8.452 0.00 3.55
ATOM 19 O STP 21 -1.253 12.318 8.453 0.00 3.55
ATOM 20 O STP 21 -0.738 12.949 7.923 0.00 3.42
ATOM 21 O STP 21 0.021 6.788 11.259 0.00 4.30
ATOM 22 O STP 21 0.171 6.770 11.404 0.00 4.13
ATOM 23 C STP 21 -0.405 7.244 11.663 0.00 4.05
ATOM 24 C STP 21 -0.408 7.337 11.746 0.00 3.97
ATOM 25 C STP 21 -0.424 7.347 11.850 0.00 3.90
ATOM 26 C STP 21 -0.533 7.551 12.446 0.00 3.44
ATOM 27 C STP 21 -0.544 8.113 12.054 0.00 3.44
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket22_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 22:
HEADER 0 - Pocket Score : 0.0438
HEADER 1 - Drug Score : 0.0050
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 4.0675
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6726
HEADER 5 - Mean B-factor of pocket residues : 0.5220
HEADER 6 - Hydrophobicity Score : 0.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 231.6918
HEADER 10 -Pocket volume (convex hull) : 2.1721
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 12.0000
HEADER 13 - Number of apolar alpha sphere : 13
HEADER 14 - Proportion of apolar alpha sphere : 0.7222
ATOM 1989 CB ARG A 270 14.526 10.413 1.557 0.00 0.00 C 0
ATOM 1986 CA ARG A 270 14.943 9.218 2.406 0.00 0.00 C 0
ATOM 1985 N ARG A 270 15.069 8.035 1.583 0.00 0.00 N 0
ATOM 1949 OG SER A 265 20.042 7.618 2.078 0.00 0.00 O 0
ATOM 1948 CB SER A 265 20.277 8.526 3.146 0.00 0.00 C 0
ATOM 1990 CG ARG A 270 14.807 11.769 2.229 0.00 0.00 C 0
ATOM 1991 CD ARG A 270 14.705 12.910 1.238 0.00 0.00 C 0
ATOM 2267 OE2 GLU A 303 22.137 12.354 5.350 0.51 5.36 O 0
ATOM 1944 N SER A 265 19.144 9.655 4.973 0.00 0.00 N 0
ATOM 1945 CA SER A 265 19.139 8.470 4.160 0.00 0.00 C 0
ATOM 1938 CA VAL A 264 18.268 11.226 6.534 0.00 0.00 C 0
ATOM 1939 C VAL A 264 18.042 10.116 5.554 0.00 0.00 C 0
ATOM 1932 CB GLN A 263 15.315 14.288 5.397 0.00 0.00 C 0
ATOM 1931 O GLN A 263 18.007 13.940 7.141 0.28 2.14 O 0
ATOM 2296 NH2 ARG A 306 20.721 15.505 6.846 0.50 7.66 N 0
ATOM 1937 N VAL A 264 17.022 11.951 6.758 0.00 0.00 N 0
ATOM 1930 C GLN A 263 16.998 13.269 6.924 0.00 0.00 C 0
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket22_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 22:
HEADER 0 - Pocket Score : 0.0438
HEADER 1 - Drug Score : 0.0050
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 4.0675
HEADER 4 - Mean alpha-sphere SA : 0.6726
HEADER 5 - Mean B-factor : 0.5220
HEADER 6 - Hydrophobicity Score : 0.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 231.6918
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13
HEADER 13 - Proportion of apolar alpha sphere : 0.7222
ATOM 1 O STP 22 17.854 9.911 0.584 0.00 3.50
ATOM 2 C STP 22 18.031 10.363 1.133 0.00 3.53
ATOM 3 O STP 22 19.020 13.203 2.289 0.00 4.45
ATOM 4 C STP 22 19.178 12.590 1.567 0.00 4.50
ATOM 5 C STP 22 18.084 10.855 1.960 0.00 3.41
ATOM 6 C STP 22 18.015 10.603 1.478 0.00 3.49
ATOM 7 O STP 22 18.779 13.396 2.819 0.00 4.33
ATOM 8 C STP 22 18.772 13.389 2.824 0.00 4.32
ATOM 9 C STP 22 18.666 11.331 0.170 0.00 4.40
ATOM 10 C STP 22 18.415 11.002 0.505 0.00 4.07
ATOM 11 C STP 22 18.562 11.205 0.035 0.00 4.39
ATOM 12 O STP 22 19.036 14.478 2.676 0.00 4.61
ATOM 13 C STP 22 18.786 13.596 2.765 0.00 4.41
ATOM 14 O STP 22 18.766 13.524 2.901 0.00 4.33
ATOM 15 C STP 22 18.758 13.496 2.848 0.00 4.36
ATOM 16 C STP 22 17.859 12.903 3.585 0.00 3.42
ATOM 17 C STP 22 18.290 13.169 3.184 0.00 3.87
ATOM 18 C STP 22 18.434 13.383 3.387 0.00 3.82
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket23_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 23:
HEADER 0 - Pocket Score : 0.0425
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 26
HEADER 3 - Mean alpha-sphere radius : 4.1515
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6662
HEADER 5 - Mean B-factor of pocket residues : 0.6215
HEADER 6 - Hydrophobicity Score : 7.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.3333
HEADER 9 - Pocket volume (Monte Carlo) : 373.4230
HEADER 10 -Pocket volume (convex hull) : 14.4928
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0769
ATOM 946 N HIS A 138 -4.980 41.020 26.242 0.71 4.37 N 0
ATOM 952 ND1 HIS A 138 -8.760 40.087 27.971 0.00 0.00 N 0
ATOM 951 CG HIS A 138 -7.632 39.853 27.212 0.00 0.00 C 0
ATOM 953 CD2 HIS A 138 -6.914 38.923 27.886 0.00 0.00 C 0
ATOM 942 CG GLN A 137 -3.192 39.180 28.919 0.00 0.00 C 0
ATOM 991 CD1 LEU A 142 -1.285 42.907 30.241 0.00 0.00 C 0
ATOM 16 NH2 ARG A 20 -3.523 46.470 30.335 0.39 6.56 N 0
ATOM 992 CD2 LEU A 142 -1.176 44.692 28.544 0.00 0.00 C 0
ATOM 950 CB HIS A 138 -7.368 40.553 25.917 0.00 0.00 C 0
ATOM 955 NE2 HIS A 138 -7.616 38.616 29.028 0.00 0.00 N 0
ATOM 954 CE1 HIS A 138 -8.725 39.333 29.054 0.00 0.00 C 0
ATOM 941 CB GLN A 137 -2.452 40.010 27.942 0.00 0.00 C 0
ATOM 969 OE1 GLU A 140 -3.869 46.477 26.485 0.00 0.00 O 0
ATOM 956 N SER A 139 -5.695 42.080 23.651 0.00 0.00 N 0
ATOM 961 OG SER A 139 -7.884 42.715 22.532 0.52 8.57 O 0
ATOM 966 CB GLU A 140 -3.061 44.958 24.340 0.00 0.00 C 0
ATOM 960 CB SER A 139 -6.763 43.066 21.741 0.00 0.00 C 0
ATOM 959 O SER A 139 -4.246 44.175 21.351 0.00 0.00 O 0
ATOM 968 CD GLU A 140 -3.066 47.054 25.726 0.00 0.00 C 0
ATOM 967 CG GLU A 140 -2.367 46.262 24.643 0.00 0.00 C 0
ATOM 970 OE2 GLU A 140 -2.795 48.262 25.823 0.00 0.00 O 0
TER
END

48
tests/reference_output/2P0R_out/pockets/pocket23_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 23:
HEADER 0 - Pocket Score : 0.0425
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 26
HEADER 3 - Mean alpha-sphere radius : 4.1515
HEADER 4 - Mean alpha-sphere SA : 0.6662
HEADER 5 - Mean B-factor : 0.6215
HEADER 6 - Hydrophobicity Score : 7.5000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.3333
HEADER 9 - Real volume (approximation) : 373.4230
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0769
ATOM 1 O STP 23 -5.887 42.426 30.265 0.00 4.36
ATOM 2 O STP 23 -5.782 42.563 30.407 0.00 4.51
ATOM 3 O STP 23 -4.476 43.427 28.792 0.00 3.54
ATOM 4 O STP 23 -6.982 43.330 28.360 0.00 3.72
ATOM 5 O STP 23 -5.876 42.441 30.298 0.00 4.39
ATOM 6 O STP 23 -5.818 42.409 30.325 0.00 4.39
ATOM 7 O STP 23 -5.828 42.531 30.565 0.00 4.57
ATOM 8 O STP 23 -5.856 42.577 30.415 0.00 4.54
ATOM 9 O STP 23 -5.862 42.498 30.360 0.00 4.46
ATOM 10 O STP 23 -5.832 42.556 30.435 0.00 4.55
ATOM 11 O STP 23 -5.830 42.541 30.513 0.00 4.56
ATOM 12 O STP 23 -5.833 42.540 30.424 0.00 4.53
ATOM 13 O STP 23 -5.840 42.520 30.664 0.00 4.59
ATOM 14 C STP 23 -4.561 42.294 29.406 0.00 3.44
ATOM 15 O STP 23 -4.526 43.675 28.480 0.00 3.50
ATOM 16 O STP 23 -6.906 44.248 26.483 0.00 3.77
ATOM 17 O STP 23 -7.710 44.748 26.226 0.00 4.22
ATOM 18 O STP 23 -7.032 44.175 28.706 0.00 4.50
ATOM 19 O STP 23 -7.165 44.214 28.437 0.00 4.45
ATOM 20 O STP 23 -6.555 45.426 24.351 0.00 3.53
ATOM 21 O STP 23 -6.614 45.570 24.331 0.00 3.61
ATOM 22 O STP 23 -6.591 45.441 24.431 0.00 3.56
ATOM 23 C STP 23 -5.477 47.472 22.807 0.00 3.81
ATOM 24 O STP 23 -5.395 48.505 22.105 0.00 4.54
ATOM 25 O STP 23 -6.628 46.833 23.431 0.00 4.13
ATOM 26 O STP 23 -6.436 47.165 23.268 0.00 4.17
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket24_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 24:
HEADER 0 - Pocket Score : 0.0398
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 22
HEADER 3 - Mean alpha-sphere radius : 3.9590
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5510
HEADER 5 - Mean B-factor of pocket residues : 0.6573
HEADER 6 - Hydrophobicity Score : -26.2857
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.1429
HEADER 9 - Pocket volume (Monte Carlo) : 201.5648
HEADER 10 -Pocket volume (convex hull) : 2.9696
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.3182
ATOM 2498 NZ LYS A 330 -6.789 15.298 20.001 0.43 3.28 N 0
ATOM 2486 CB ASP A 329 -3.288 12.352 20.005 0.00 0.00 C 0
ATOM 1728 OD2 ASP A 235 -6.229 13.417 21.468 0.00 0.00 O 0
ATOM 1512 NE2 GLN A 208 -9.045 14.188 15.423 0.00 0.00 N 0
ATOM 1534 CG GLU A 211 -8.380 12.009 11.266 0.00 0.00 C 0
ATOM 1535 CD GLU A 211 -9.563 12.480 12.138 0.00 0.00 C 0
ATOM 1524 CB LYS A 210 -4.393 9.695 13.175 0.00 0.00 C 0
ATOM 1537 OE2 GLU A 211 -10.448 11.643 12.451 0.00 0.00 O 0
ATOM 1526 CD LYS A 210 -3.862 8.154 15.100 0.00 0.00 C 0
ATOM 1529 N GLU A 211 -5.398 12.413 11.242 0.00 0.00 N 0
ATOM 2488 OD1 ASP A 329 -3.227 10.002 19.487 0.41 4.29 O 0
ATOM 2485 O ASP A 329 -3.347 14.364 17.406 0.00 0.00 O 0
ATOM 1519 CG2 THR A 209 -2.026 11.910 15.685 0.00 0.00 C 0
ATOM 1509 CG GLN A 208 -6.896 15.192 15.196 0.00 0.00 C 0
ATOM 1520 N LYS A 210 -3.535 11.999 13.144 0.00 0.00 N 0
TER
END

44
tests/reference_output/2P0R_out/pockets/pocket24_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 24:
HEADER 0 - Pocket Score : 0.0398
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 22
HEADER 3 - Mean alpha-sphere radius : 3.9590
HEADER 4 - Mean alpha-sphere SA : 0.5510
HEADER 5 - Mean B-factor : 0.6573
HEADER 6 - Hydrophobicity Score : -26.2857
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.1429
HEADER 9 - Real volume (approximation) : 201.5648
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.3182
ATOM 1 O STP 24 -6.583 11.987 17.723 0.00 4.02
ATOM 2 C STP 24 -7.273 11.244 14.547 0.00 3.55
ATOM 3 O STP 24 -7.695 10.609 14.944 0.00 3.86
ATOM 4 C STP 24 -7.695 10.414 14.422 0.00 3.60
ATOM 5 O STP 24 -8.088 9.734 15.878 0.00 4.58
ATOM 6 O STP 24 -6.814 11.838 14.309 0.00 3.43
ATOM 7 O STP 24 -6.741 11.529 17.738 0.00 4.21
ATOM 8 O STP 24 -6.580 11.990 17.721 0.00 4.02
ATOM 9 O STP 24 -6.464 11.606 17.421 0.00 4.16
ATOM 10 C STP 24 -5.988 11.335 16.581 0.00 4.10
ATOM 11 O STP 24 -5.920 11.282 16.709 0.00 4.08
ATOM 12 O STP 24 -6.565 12.214 17.659 0.00 3.88
ATOM 13 O STP 24 -6.760 11.879 14.338 0.00 3.42
ATOM 14 O STP 24 -6.729 11.893 14.341 0.00 3.41
ATOM 15 C STP 24 -6.241 11.282 16.607 0.00 4.21
ATOM 16 C STP 24 -6.121 11.333 16.616 0.00 4.18
ATOM 17 C STP 24 -5.859 11.594 16.230 0.00 3.88
ATOM 18 C STP 24 -5.934 11.505 16.380 0.00 3.99
ATOM 19 O STP 24 -5.742 11.758 16.167 0.00 3.75
ATOM 20 O STP 24 -6.227 11.285 16.752 0.00 4.26
ATOM 21 O STP 24 -6.236 11.313 16.793 0.00 4.25
ATOM 22 O STP 24 -6.213 11.292 16.747 0.00 4.25
TER
END

36
tests/reference_output/2P0R_out/pockets/pocket25_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 25:
HEADER 0 - Pocket Score : 0.0393
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.8832
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5940
HEADER 5 - Mean B-factor of pocket residues : 0.3243
HEADER 6 - Hydrophobicity Score : 35.5556
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.8889
HEADER 9 - Pocket volume (Monte Carlo) : 238.6296
HEADER 10 -Pocket volume (convex hull) : 3.9526
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 1
HEADER 14 - Proportion of apolar alpha sphere : 0.0625
ATOM 1915 O ILE A 261 13.856 19.579 9.511 0.52 6.43 O 0
ATOM 1645 CD2 LEU A 224 11.587 22.875 12.978 0.00 0.00 C 0
ATOM 1912 N ILE A 261 12.689 19.674 12.107 0.61 2.19 N 0
ATOM 1909 CA GLY A 260 13.270 20.237 14.391 0.00 0.00 C 0
ATOM 2298 CA LEU A 307 21.227 16.759 12.632 0.00 0.00 C 0
ATOM 2300 O LEU A 307 20.489 16.933 14.864 0.00 0.00 O 0
ATOM 2289 O ARG A 306 22.157 19.171 11.626 0.00 0.00 O 0
ATOM 2392 CZ2 TRP A 318 17.107 16.601 14.075 0.00 0.00 C 0
ATOM 2039 NH2 ARG A 275 16.578 21.454 16.505 0.00 0.00 N 0
ATOM 1904 O THR A 259 13.861 22.310 16.199 0.68 3.21 O 0
ATOM 1927 OD2 ASP A 262 17.732 18.746 9.225 0.00 0.00 O 0
ATOM 2394 CH2 TRP A 318 16.034 16.802 13.247 0.00 0.00 C 0
ATOM 2037 CZ ARG A 275 16.901 20.193 16.712 0.00 0.00 C 0
ATOM 2038 NH1 ARG A 275 18.104 19.777 16.363 0.00 0.00 N 0
TER
END

38
tests/reference_output/2P0R_out/pockets/pocket25_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 25:
HEADER 0 - Pocket Score : 0.0393
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.8832
HEADER 4 - Mean alpha-sphere SA : 0.5940
HEADER 5 - Mean B-factor : 0.3243
HEADER 6 - Hydrophobicity Score : 35.5556
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.8889
HEADER 9 - Real volume (approximation) : 238.6296
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 1
HEADER 13 - Proportion of apolar alpha sphere : 0.0625
ATOM 1 O STP 25 15.822 22.733 11.841 0.00 4.39
ATOM 2 O STP 25 18.908 19.363 12.907 0.00 3.50
ATOM 3 O STP 25 16.073 23.152 12.322 0.00 4.54
ATOM 4 O STP 25 18.778 19.253 12.524 0.00 3.50
ATOM 5 O STP 25 16.634 22.160 12.016 0.00 4.54
ATOM 6 O STP 25 16.371 20.891 12.156 0.00 3.88
ATOM 7 O STP 25 16.213 20.170 12.111 0.00 3.56
ATOM 8 O STP 25 16.353 20.400 12.281 0.00 3.74
ATOM 9 O STP 25 16.811 20.662 12.601 0.00 3.99
ATOM 10 C STP 25 16.544 20.225 13.269 0.00 3.46
ATOM 11 O STP 25 18.893 19.425 12.942 0.00 3.53
ATOM 12 O STP 25 18.599 22.106 12.348 0.00 4.67
ATOM 13 O STP 25 18.643 19.681 12.696 0.00 3.71
ATOM 14 O STP 25 16.982 20.609 12.648 0.00 3.97
ATOM 15 O STP 25 16.632 20.242 13.231 0.00 3.49
ATOM 16 O STP 25 17.912 19.907 12.701 0.00 3.67
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket26_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 26:
HEADER 0 - Pocket Score : 0.0350
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 27
HEADER 3 - Mean alpha-sphere radius : 3.9976
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4632
HEADER 5 - Mean B-factor of pocket residues : 0.4396
HEADER 6 - Hydrophobicity Score : -1.4000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 357.6136
HEADER 10 -Pocket volume (convex hull) : 21.9863
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0741
ATOM 4652 NE2 GLN B 282 14.150 27.253 55.385 0.85 3.28 N 0
ATOM 409 CE LYS A 68 18.254 31.448 50.478 0.00 0.00 C 0
ATOM 4900 OD2 ASP B 313 16.384 29.050 58.944 0.42 5.36 O 0
ATOM 1100 OD1 ASP A 155 20.250 27.822 51.013 0.57 1.07 O 0
ATOM 410 NZ LYS A 68 19.569 30.745 50.425 0.19 3.28 N 0
ATOM 387 CG2 VAL A 66 13.559 30.359 53.421 0.00 0.00 C 0
ATOM 386 CG1 VAL A 66 14.645 32.072 51.961 0.00 0.00 C 0
ATOM 385 CB VAL A 66 13.773 30.833 51.980 0.00 0.00 C 0
ATOM 4651 OE1 GLN B 282 14.736 25.106 55.785 0.00 0.00 O 0
ATOM 1084 CA ARG A 154 17.114 23.994 50.463 0.00 0.00 C 0
ATOM 1101 OD2 ASP A 155 21.258 25.877 51.114 0.00 0.00 O 0
ATOM 4643 O GLY B 281 16.226 23.524 60.154 0.44 7.50 O 0
ATOM 4649 CG GLN B 282 14.693 26.562 57.678 0.00 0.00 C 0
ATOM 4896 O ASP B 313 18.290 25.931 61.054 0.00 0.00 O 0
ATOM 4650 CD GLN B 282 14.530 26.244 56.194 0.00 0.00 C 0
ATOM 1083 N ARG A 154 15.829 24.665 50.316 0.45 4.37 N 0
ATOM 366 O PRO A 64 11.438 26.826 52.838 0.00 0.00 O 0
ATOM 1073 CA PHE A 153 13.847 25.443 49.191 0.00 0.00 C 0
ATOM 1094 N ASP A 155 18.096 25.949 49.425 0.60 1.09 N 0
ATOM 1070 OG1 THR A 152 15.063 29.696 48.354 0.74 1.07 O 0
TER
END

49
tests/reference_output/2P0R_out/pockets/pocket26_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 26:
HEADER 0 - Pocket Score : 0.0350
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 27
HEADER 3 - Mean alpha-sphere radius : 3.9976
HEADER 4 - Mean alpha-sphere SA : 0.4632
HEADER 5 - Mean B-factor : 0.4396
HEADER 6 - Hydrophobicity Score : -1.4000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 357.6136
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0741
ATOM 1 O STP 26 18.076 29.569 54.686 0.00 4.61
ATOM 2 O STP 26 18.364 29.744 54.799 0.00 4.65
ATOM 3 C STP 26 17.830 30.804 54.981 0.00 4.57
ATOM 4 O STP 26 17.896 29.763 54.701 0.00 4.56
ATOM 5 O STP 26 17.476 29.106 53.788 0.00 4.13
ATOM 6 C STP 26 16.793 28.538 52.488 0.00 3.83
ATOM 7 O STP 26 17.408 26.575 53.363 0.00 3.89
ATOM 8 O STP 26 18.324 25.740 53.947 0.00 4.08
ATOM 9 O STP 26 18.197 25.142 57.343 0.00 3.80
ATOM 10 O STP 26 19.172 26.252 56.511 0.00 4.64
ATOM 11 O STP 26 19.115 26.317 56.460 0.00 4.59
ATOM 12 O STP 26 18.605 27.885 55.204 0.00 4.50
ATOM 13 O STP 26 18.020 26.909 54.261 0.00 4.04
ATOM 14 O STP 26 17.287 26.534 53.318 0.00 3.83
ATOM 15 O STP 26 14.714 27.449 51.998 0.00 3.44
ATOM 16 O STP 26 17.345 26.637 53.285 0.00 3.87
ATOM 17 O STP 26 14.651 27.514 51.833 0.00 3.44
ATOM 18 O STP 26 14.638 27.516 51.809 0.00 3.43
ATOM 19 O STP 26 16.001 28.077 51.416 0.00 3.59
ATOM 20 O STP 26 16.628 28.365 51.926 0.00 3.77
ATOM 21 O STP 26 16.459 28.459 51.459 0.00 3.62
ATOM 22 O STP 26 16.566 28.108 52.313 0.00 3.92
ATOM 23 O STP 26 16.381 27.980 52.243 0.00 3.87
ATOM 24 O STP 26 17.395 26.650 52.908 0.00 3.62
ATOM 25 O STP 26 16.568 28.046 52.384 0.00 3.93
ATOM 26 O STP 26 16.836 27.482 52.684 0.00 3.82
ATOM 27 O STP 26 16.413 27.962 52.299 0.00 3.89
TER
END

36
tests/reference_output/2P0R_out/pockets/pocket27_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 27:
HEADER 0 - Pocket Score : 0.0302
HEADER 1 - Drug Score : 0.0009
HEADER 2 - Number of alpha spheres : 15
HEADER 3 - Mean alpha-sphere radius : 3.9279
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6292
HEADER 5 - Mean B-factor of pocket residues : 0.7018
HEADER 6 - Hydrophobicity Score : 22.4286
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 3.7143
HEADER 9 - Pocket volume (Monte Carlo) : 197.7227
HEADER 10 -Pocket volume (convex hull) : 2.8968
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.3333
ATOM 3549 CB ASP B 143 9.245 -6.724 62.289 0.00 0.00 C 0
ATOM 2574 CG1 ILE B 21 8.379 -12.237 60.819 0.00 0.00 C 0
ATOM 3550 CG ASP B 143 10.624 -6.575 61.710 0.00 0.00 C 0
ATOM 2556 O ALA B 19 8.411 -9.573 65.074 0.00 0.00 O 0
ATOM 2623 CB SER B 28 12.713 -13.225 59.637 0.00 0.00 C 0
ATOM 3551 OD1 ASP B 143 11.555 -6.209 62.466 0.54 1.07 O 0
ATOM 2625 N PHE B 29 13.227 -10.546 58.376 0.53 2.19 N 0
ATOM 2629 CB PHE B 29 14.473 -8.531 59.010 0.00 0.00 C 0
ATOM 2640 CB GLU B 30 17.560 -12.626 59.846 0.00 0.00 C 0
ATOM 2636 N GLU B 30 16.012 -11.157 58.626 0.00 0.00 N 0
ATOM 2624 OG SER B 28 13.987 -13.731 59.249 0.78 1.07 O 0
ATOM 3552 OD2 ASP B 143 10.768 -6.801 60.489 0.54 3.21 O 0
ATOM 2632 CD2 PHE B 29 16.798 -7.827 59.607 0.00 0.00 C 0
ATOM 3442 CE1 HIS B 132 15.063 -5.865 62.209 0.00 0.00 C 0
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket27_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 27:
HEADER 0 - Pocket Score : 0.0302
HEADER 1 - Drug Score : 0.0009
HEADER 2 - Number of V. Vertices : 15
HEADER 3 - Mean alpha-sphere radius : 3.9279
HEADER 4 - Mean alpha-sphere SA : 0.6292
HEADER 5 - Mean B-factor : 0.7018
HEADER 6 - Hydrophobicity Score : 22.4286
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.7143
HEADER 9 - Real volume (approximation) : 197.7227
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.3333
ATOM 1 C STP 27 10.428 -9.941 62.327 0.00 3.43
ATOM 2 C STP 27 11.720 -10.507 62.672 0.00 4.19
ATOM 3 O STP 27 12.035 -10.480 62.903 0.00 4.32
ATOM 4 O STP 27 12.376 -10.199 62.347 0.00 4.08
ATOM 5 O STP 27 12.942 -10.199 62.578 0.00 4.23
ATOM 6 O STP 27 12.536 -9.744 61.930 0.00 3.71
ATOM 7 O STP 27 14.875 -11.603 62.007 0.00 3.59
ATOM 8 O STP 27 14.328 -10.820 61.825 0.00 3.63
ATOM 9 O STP 27 11.650 -10.281 61.877 0.00 3.85
ATOM 10 C STP 27 11.545 -10.312 61.870 0.00 3.85
ATOM 11 O STP 27 11.519 -10.306 61.770 0.00 3.81
ATOM 12 O STP 27 12.513 -9.712 61.874 0.00 3.67
ATOM 13 O STP 27 12.546 -9.632 61.863 0.00 3.61
ATOM 14 C STP 27 15.310 -10.353 63.139 0.00 4.59
ATOM 15 C STP 27 15.380 -10.356 62.869 0.00 4.36
TER
END

46
tests/reference_output/2P0R_out/pockets/pocket28_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 28:
HEADER 0 - Pocket Score : 0.0282
HEADER 1 - Drug Score : 0.0072
HEADER 2 - Number of alpha spheres : 37
HEADER 3 - Mean alpha-sphere radius : 3.8758
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4899
HEADER 5 - Mean B-factor of pocket residues : 0.4277
HEADER 6 - Hydrophobicity Score : 30.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 3.3000
HEADER 9 - Pocket volume (Monte Carlo) : 272.7978
HEADER 10 -Pocket volume (convex hull) : 19.6950
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 13.0000
HEADER 13 - Number of apolar alpha sphere : 14
HEADER 14 - Proportion of apolar alpha sphere : 0.3784
ATOM 1387 N ALA A 192 -0.717 24.707 25.707 0.55 1.09 N 0
ATOM 1708 CD1 PHE A 233 -1.372 18.506 22.820 0.00 0.00 C 0
ATOM 2514 OE2 GLU A 332 -1.745 20.996 21.050 0.89 3.21 O 0
ATOM 1391 CB ALA A 192 1.169 24.266 24.193 0.00 0.00 C 0
ATOM 1875 CB ALA A 255 2.918 20.919 26.678 0.00 0.00 C 0
ATOM 1871 N ALA A 255 2.705 18.589 27.448 0.73 1.09 N 0
ATOM 1872 CA ALA A 255 3.134 19.444 26.343 0.00 0.00 C 0
ATOM 1710 CE1 PHE A 233 -2.716 18.891 22.605 0.00 0.00 C 0
ATOM 1380 O GLY A 190 -2.803 22.883 29.185 0.00 0.00 O 0
ATOM 1709 CD2 PHE A 233 -2.136 16.521 23.915 0.00 0.00 C 0
ATOM 629 CB TRP A 98 1.005 23.879 28.745 0.00 0.00 C 0
ATOM 1712 CZ PHE A 233 -3.744 18.091 23.041 0.00 0.00 C 0
ATOM 624 SG CYS A 97 2.577 20.007 30.576 0.00 0.00 S 0
ATOM 1382 CA SER A 191 -2.701 24.663 27.080 0.00 0.00 C 0
ATOM 1386 OG SER A 191 -3.724 24.727 24.886 0.41 7.50 O 0
ATOM 1385 CB SER A 191 -3.958 24.958 26.264 0.00 0.00 C 0
ATOM 1711 CE2 PHE A 233 -3.457 16.897 23.692 0.00 0.00 C 0
ATOM 1859 C GLY A 253 -0.072 15.654 29.040 0.00 0.00 C 0
ATOM 1858 CA GLY A 253 -1.116 14.599 28.671 0.00 0.00 C 0
ATOM 1860 O GLY A 253 -0.215 16.355 30.028 0.71 7.50 O 0
ATOM 1861 N HIS A 254 0.956 15.779 28.210 0.97 1.09 N 0
ATOM 1707 CG PHE A 233 -1.075 17.309 23.466 0.00 0.00 C 0
ATOM 1706 CB PHE A 233 0.351 16.918 23.763 0.00 0.00 C 0
ATOM 2513 OE1 GLU A 332 0.238 22.000 21.040 0.68 3.21 O 0
TER
END

59
tests/reference_output/2P0R_out/pockets/pocket28_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 28:
HEADER 0 - Pocket Score : 0.0282
HEADER 1 - Drug Score : 0.0072
HEADER 2 - Number of V. Vertices : 37
HEADER 3 - Mean alpha-sphere radius : 3.8758
HEADER 4 - Mean alpha-sphere SA : 0.4899
HEADER 5 - Mean B-factor : 0.4277
HEADER 6 - Hydrophobicity Score : 30.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.3000
HEADER 9 - Real volume (approximation) : 272.7978
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 13.0000
HEADER 12 - Number of apolar alpha sphere : 14
HEADER 13 - Proportion of apolar alpha sphere : 0.3784
ATOM 1 O STP 28 -0.944 21.557 24.346 0.00 3.44
ATOM 2 C STP 28 -0.390 21.119 25.163 0.00 3.64
ATOM 3 C STP 28 -0.497 19.750 26.137 0.00 3.65
ATOM 4 O STP 28 -1.505 21.560 24.468 0.00 3.47
ATOM 5 C STP 28 -2.421 19.598 26.681 0.00 4.15
ATOM 6 O STP 28 -1.904 20.950 25.868 0.00 3.94
ATOM 7 O STP 28 -1.138 19.994 26.698 0.00 4.16
ATOM 8 O STP 28 -0.610 21.340 26.848 0.00 3.56
ATOM 9 O STP 28 -1.105 20.703 26.217 0.00 4.05
ATOM 10 C STP 28 -2.450 19.593 26.684 0.00 4.15
ATOM 11 C STP 28 -0.219 20.522 28.381 0.00 3.59
ATOM 12 O STP 28 -0.246 20.464 28.365 0.00 3.61
ATOM 13 O STP 28 -2.017 21.009 25.831 0.00 3.92
ATOM 14 O STP 28 -4.802 20.822 26.086 0.00 4.22
ATOM 15 O STP 28 -3.784 20.874 25.890 0.00 3.98
ATOM 16 O STP 28 -2.002 21.755 24.422 0.00 3.47
ATOM 17 O STP 28 -3.770 21.486 26.150 0.00 3.48
ATOM 18 O STP 28 -3.053 21.034 25.802 0.00 3.86
ATOM 19 O STP 28 -2.286 21.303 25.452 0.00 3.76
ATOM 20 C STP 28 -2.467 19.582 26.696 0.00 4.15
ATOM 21 C STP 28 -3.065 18.013 27.593 0.00 4.08
ATOM 22 C STP 28 -3.129 18.059 27.644 0.00 4.13
ATOM 23 O STP 28 -2.825 18.832 27.555 0.00 4.37
ATOM 24 C STP 28 -3.030 18.141 27.600 0.00 4.12
ATOM 25 O STP 28 -0.653 19.833 28.635 0.00 3.77
ATOM 26 O STP 28 -0.856 18.760 27.475 0.00 3.57
ATOM 27 O STP 28 -1.215 19.866 26.768 0.00 4.18
ATOM 28 C STP 28 -2.296 19.575 26.726 0.00 4.15
ATOM 29 C STP 28 -0.463 19.697 26.108 0.00 3.61
ATOM 30 O STP 28 -0.646 18.417 26.693 0.00 3.44
ATOM 31 O STP 28 -1.504 19.313 27.220 0.00 4.28
ATOM 32 O STP 28 -1.799 19.199 27.242 0.00 4.28
ATOM 33 O STP 28 -1.195 18.862 27.071 0.00 3.93
ATOM 34 C STP 28 -1.255 18.277 26.909 0.00 3.58
ATOM 35 O STP 28 -1.374 19.085 27.170 0.00 4.12
ATOM 36 C STP 28 -1.665 18.991 27.195 0.00 4.13
ATOM 37 C STP 28 0.538 20.926 24.251 0.00 3.40
TER
END

50
tests/reference_output/2P0R_out/pockets/pocket29_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 29:
HEADER 0 - Pocket Score : 0.0235
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of alpha spheres : 31
HEADER 3 - Mean alpha-sphere radius : 4.0696
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6937
HEADER 5 - Mean B-factor of pocket residues : 0.8090
HEADER 6 - Hydrophobicity Score : 6.2222
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.5556
HEADER 9 - Pocket volume (Monte Carlo) : 382.4278
HEADER 10 -Pocket volume (convex hull) : 35.2325
HEADER 11 - Charge Score : -3
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 4720 OG SER B 290 14.143 35.520 69.099 0.58 2.14 O 0
ATOM 4733 CB SER B 292 19.445 36.766 66.578 0.00 0.00 C 0
ATOM 4686 O ASN B 286 12.107 37.205 68.015 0.61 8.57 O 0
ATOM 4732 O SER B 292 18.267 38.589 68.261 0.27 6.43 O 0
ATOM 4731 C SER B 292 18.441 37.480 68.748 0.00 0.00 C 0
ATOM 4729 N SER B 292 18.612 35.138 68.164 0.73 1.09 N 0
ATOM 4721 N ASP B 291 16.864 32.945 69.050 0.53 1.09 N 0
ATOM 4719 CB SER B 290 14.020 34.117 69.161 0.00 0.00 C 0
ATOM 4883 O ALA B 311 23.352 30.563 64.936 0.00 0.00 O 0
ATOM 4882 C ALA B 311 22.374 30.391 65.655 0.00 0.00 C 0
ATOM 4884 CB ALA B 311 22.655 32.629 66.765 0.00 0.00 C 0
ATOM 4734 OG SER B 292 20.112 35.697 65.929 0.53 4.29 O 0
ATOM 4725 CB ASP B 291 18.575 32.259 67.408 0.00 0.00 C 0
ATOM 4672 O TRP B 285 12.271 33.162 66.827 0.50 3.21 O 0
ATOM 4667 OE1 GLU B 284 15.654 29.021 66.187 0.56 2.14 O 0
ATOM 4897 CB ASP B 313 18.144 28.731 60.508 0.00 0.00 C 0
ATOM 4899 OD1 ASP B 313 15.797 29.070 61.046 0.59 7.50 O 0
ATOM 4893 N ASP B 313 19.681 28.522 62.424 0.00 0.00 N 0
ATOM 4728 OD2 ASP B 291 18.823 30.181 66.267 0.63 2.14 O 0
ATOM 4666 CD GLU B 284 15.459 28.410 65.119 0.00 0.00 C 0
ATOM 4885 N LEU B 312 21.439 29.504 65.363 0.00 0.00 N 0
ATOM 4894 CA ASP B 313 18.353 28.179 61.934 0.00 0.00 C 0
ATOM 4664 CB GLU B 284 13.244 29.659 64.915 0.00 0.00 C 0
ATOM 4660 N GLU B 284 11.901 29.684 62.863 0.37 5.47 N 0
ATOM 4663 O GLU B 284 10.784 31.858 64.225 0.47 2.14 O 0
ATOM 4689 OD1 ASN B 286 10.750 35.841 64.041 0.00 0.00 O 0
ATOM 4684 CA ASN B 286 10.825 35.656 66.761 0.00 0.00 C 0
ATOM 4886 CA LEU B 312 21.407 28.933 64.027 0.00 0.00 C 0
TER
END

53
tests/reference_output/2P0R_out/pockets/pocket29_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 29:
HEADER 0 - Pocket Score : 0.0235
HEADER 1 - Drug Score : 0.0000
HEADER 2 - Number of V. Vertices : 31
HEADER 3 - Mean alpha-sphere radius : 4.0696
HEADER 4 - Mean alpha-sphere SA : 0.6937
HEADER 5 - Mean B-factor : 0.8090
HEADER 6 - Hydrophobicity Score : 6.2222
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.5556
HEADER 9 - Real volume (approximation) : 382.4278
HEADER 10 - Charge Score : -3
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 29 15.444 37.217 65.530 0.00 4.16
ATOM 2 O STP 29 15.976 36.744 66.415 0.00 3.47
ATOM 3 O STP 29 16.039 36.619 66.485 0.00 3.41
ATOM 4 O STP 29 15.726 34.529 65.845 0.00 3.75
ATOM 5 O STP 29 21.032 33.076 63.427 0.00 3.74
ATOM 6 O STP 29 15.486 32.418 65.979 0.00 3.41
ATOM 7 O STP 29 15.707 34.495 65.724 0.00 3.85
ATOM 8 O STP 29 15.803 34.332 65.510 0.00 3.95
ATOM 9 O STP 29 15.699 34.526 65.718 0.00 3.85
ATOM 10 O STP 29 15.930 34.586 64.535 0.00 4.55
ATOM 11 O STP 29 15.855 34.821 64.544 0.00 4.56
ATOM 12 O STP 29 15.608 35.341 64.947 0.00 4.41
ATOM 13 O STP 29 17.930 32.528 62.679 0.00 4.38
ATOM 14 O STP 29 16.460 31.903 63.664 0.00 3.91
ATOM 15 O STP 29 20.014 32.645 63.377 0.00 3.98
ATOM 16 O STP 29 17.808 32.079 62.846 0.00 4.04
ATOM 17 O STP 29 17.867 32.084 62.682 0.00 4.01
ATOM 18 O STP 29 16.156 32.013 63.657 0.00 3.95
ATOM 19 O STP 29 15.610 32.667 65.020 0.00 3.83
ATOM 20 O STP 29 16.211 32.573 63.834 0.00 4.30
ATOM 21 O STP 29 16.265 32.437 63.664 0.00 4.29
ATOM 22 O STP 29 16.252 32.697 63.616 0.00 4.47
ATOM 23 O STP 29 14.711 33.136 62.532 0.00 4.46
ATOM 24 O STP 29 14.155 35.881 65.317 0.00 3.64
ATOM 25 O STP 29 15.245 36.470 64.743 0.00 4.59
ATOM 26 O STP 29 14.605 35.952 65.139 0.00 4.01
ATOM 27 O STP 29 15.342 35.849 64.639 0.00 4.63
ATOM 28 O STP 29 19.786 32.677 63.029 0.00 4.20
ATOM 29 O STP 29 19.975 32.647 63.264 0.00 4.05
ATOM 30 O STP 29 20.036 32.660 63.257 0.00 4.05
ATOM 31 O STP 29 20.550 32.907 62.731 0.00 4.27
TER
END

73
tests/reference_output/2P0R_out/pockets/pocket2_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 2:
HEADER 0 - Pocket Score : 0.3221
HEADER 1 - Drug Score : 0.0229
HEADER 2 - Number of alpha spheres : 82
HEADER 3 - Mean alpha-sphere radius : 4.0489
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5430
HEADER 5 - Mean B-factor of pocket residues : 0.5335
HEADER 6 - Hydrophobicity Score : 26.8000
HEADER 7 - Polarity Score : 10
HEADER 8 - Amino Acid based volume Score : 4.6000
HEADER 9 - Pocket volume (Monte Carlo) : 933.6125
HEADER 10 -Pocket volume (convex hull) : 270.6384
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 9.0588
HEADER 13 - Number of apolar alpha sphere : 17
HEADER 14 - Proportion of apolar alpha sphere : 0.2073
ATOM 302 CA TYR A 57 -4.097 30.042 46.474 0.00 0.00 C 0
ATOM 274 CB SER A 53 -0.980 35.033 48.721 0.00 0.00 C 0
ATOM 305 CB TYR A 57 -4.906 30.640 45.281 0.00 0.00 C 0
ATOM 304 O TYR A 57 -5.728 29.366 48.072 0.00 0.00 O 0
ATOM 271 CA SER A 53 -0.212 33.784 48.339 0.00 0.00 C 0
ATOM 338 NH2 ARG A 60 -3.037 32.401 54.903 0.52 5.47 N 0
ATOM 270 N SER A 53 0.947 33.625 49.220 0.69 2.19 N 0
ATOM 273 O SER A 53 -0.662 33.608 45.990 0.64 3.21 O 0
ATOM 261 OG SER A 51 3.138 36.925 50.302 0.61 7.50 O 0
ATOM 266 CB ASN A 52 2.382 31.823 51.583 0.00 0.00 C 0
ATOM 262 N ASN A 52 3.487 33.687 50.476 0.00 0.00 N 0
ATOM 260 CB SER A 51 4.367 36.518 50.847 0.00 0.00 C 0
ATOM 320 CA GLU A 59 -3.590 25.966 50.435 0.00 0.00 C 0
ATOM 4314 CB ALA B 240 -8.170 27.920 54.288 0.00 0.00 C 0
ATOM 4313 O ALA B 240 -5.400 28.635 55.225 0.70 5.36 O 0
ATOM 293 O PHE A 56 -1.438 30.433 47.567 0.65 4.29 O 0
ATOM 337 NH1 ARG A 60 -3.437 30.209 55.296 0.49 2.19 N 0
ATOM 315 C SER A 58 -5.341 26.069 48.700 0.00 0.00 C 0
ATOM 319 N GLU A 59 -4.119 26.383 49.130 0.00 0.00 N 0
ATOM 316 O SER A 58 -6.101 25.321 49.319 0.00 6.43 O 0
ATOM 4350 CD ARG B 245 6.007 31.438 57.723 0.00 0.00 C 0
ATOM 4351 NE ARG B 245 6.412 30.699 56.543 0.45 1.09 N 0
ATOM 4353 NH1 ARG B 245 8.649 31.313 56.653 0.00 0.00 N 0
ATOM 4352 CZ ARG B 245 7.654 30.656 56.059 0.00 0.00 C 0
ATOM 257 CA SER A 51 5.067 35.461 49.965 0.00 0.00 C 0
ATOM 265 O ASN A 52 1.290 31.468 48.668 0.00 0.00 O 0
ATOM 333 CG ARG A 60 -1.093 28.749 53.682 0.00 0.00 C 0
ATOM 264 C ASN A 52 1.602 32.471 49.310 0.00 0.00 C 0
ATOM 267 CG ASN A 52 3.399 30.847 52.116 0.00 0.00 C 0
ATOM 328 N ARG A 60 -1.723 26.657 51.789 0.00 0.00 N 0
ATOM 382 CA VAL A 66 12.394 31.077 51.245 0.00 0.00 C 0
ATOM 387 CG2 VAL A 66 13.559 30.359 53.421 0.00 0.00 C 0
ATOM 386 CG1 VAL A 66 14.645 32.072 51.961 0.00 0.00 C 0
ATOM 373 O PHE A 65 10.109 30.046 52.567 0.46 3.21 O 0
ATOM 388 N TRP A 67 12.117 32.977 49.763 0.00 0.00 N 0
ATOM 254 O ALA A 50 7.466 36.688 50.064 0.56 7.50 O 0
ATOM 394 CD1 TRP A 67 8.947 33.607 48.971 0.00 0.00 C 0
ATOM 4354 NH2 ARG B 245 7.908 29.942 54.969 0.41 1.09 N 0
ATOM 4349 CG ARG B 245 4.537 31.274 57.985 0.00 0.00 C 0
ATOM 336 CZ ARG A 60 -2.584 31.170 54.997 0.00 0.00 C 0
ATOM 269 ND2 ASN A 52 3.031 30.136 53.165 0.21 1.09 N 0
ATOM 321 C GLU A 59 -2.187 26.519 50.558 0.00 0.00 C 0
ATOM 391 O TRP A 67 14.098 34.902 49.533 0.59 3.21 O 0
ATOM 392 CB TRP A 67 11.179 34.821 48.441 0.00 0.00 C 0
ATOM 1048 NH1 ARG A 149 10.790 40.952 49.175 0.00 0.00 N 0
ATOM 1045 CD ARG A 149 12.466 39.543 47.415 0.00 0.00 C 0
ATOM 255 CB ALA A 50 8.969 37.814 48.070 0.00 0.00 C 0
ATOM 268 OD1 ASN A 52 4.499 30.717 51.577 0.51 6.43 O 0
ATOM 4344 N ARG B 245 1.807 31.214 58.848 0.00 0.00 N 0
ATOM 4348 CB ARG B 245 4.065 32.186 59.080 0.00 0.00 C 0
ATOM 335 NE ARG A 60 -1.292 30.918 54.777 0.61 2.19 N 0
TER
END

104
tests/reference_output/2P0R_out/pockets/pocket2_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 2:
HEADER 0 - Pocket Score : 0.3221
HEADER 1 - Drug Score : 0.0229
HEADER 2 - Number of V. Vertices : 82
HEADER 3 - Mean alpha-sphere radius : 4.0489
HEADER 4 - Mean alpha-sphere SA : 0.5430
HEADER 5 - Mean B-factor : 0.5335
HEADER 6 - Hydrophobicity Score : 26.8000
HEADER 7 - Polarity Score : 10
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 933.6125
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 9.0588
HEADER 12 - Number of apolar alpha sphere : 17
HEADER 13 - Proportion of apolar alpha sphere : 0.2073
ATOM 1 C STP 2 -5.558 34.040 48.448 0.00 4.69
ATOM 2 O STP 2 -1.809 32.763 51.472 0.00 3.66
ATOM 3 C STP 2 -4.146 33.673 47.306 0.00 3.73
ATOM 4 O STP 2 -0.180 35.614 53.228 0.00 4.61
ATOM 5 O STP 2 1.708 35.335 54.150 0.00 4.40
ATOM 6 O STP 2 0.102 35.379 53.375 0.00 4.59
ATOM 7 O STP 2 0.700 35.156 52.842 0.00 3.94
ATOM 8 O STP 2 -5.804 28.589 51.617 0.00 3.63
ATOM 9 O STP 2 -4.099 32.712 49.375 0.00 3.94
ATOM 10 O STP 2 -3.869 32.376 50.622 0.00 4.36
ATOM 11 O STP 2 -2.983 32.230 50.854 0.00 4.05
ATOM 12 O STP 2 -5.704 31.177 51.877 0.00 4.21
ATOM 13 O STP 2 -4.363 29.515 51.646 0.00 3.83
ATOM 14 O STP 2 -6.095 28.215 51.343 0.00 3.49
ATOM 15 O STP 2 -6.283 28.192 51.337 0.00 3.51
ATOM 16 C STP 2 -6.148 28.219 51.396 0.00 3.54
ATOM 17 C STP 2 -6.169 28.138 51.412 0.00 3.51
ATOM 18 O STP 2 4.806 34.310 54.621 0.00 4.39
ATOM 19 O STP 2 6.541 34.957 54.659 0.00 4.66
ATOM 20 O STP 2 6.515 35.038 54.752 0.00 4.70
ATOM 21 O STP 2 6.084 34.013 53.859 0.00 4.28
ATOM 22 C STP 2 6.207 34.077 53.880 0.00 4.31
ATOM 23 C STP 2 -1.083 31.302 51.261 0.00 3.52
ATOM 24 O STP 2 -1.472 31.620 50.953 0.00 3.59
ATOM 25 O STP 2 -1.417 31.678 50.762 0.00 3.43
ATOM 26 O STP 2 4.609 34.165 54.645 0.00 4.34
ATOM 27 O STP 2 -4.262 29.384 51.757 0.00 3.73
ATOM 28 O STP 2 -4.161 29.251 51.941 0.00 3.56
ATOM 29 C STP 2 11.379 34.401 54.403 0.00 4.70
ATOM 30 O STP 2 11.188 33.770 54.298 0.00 4.25
ATOM 31 O STP 2 10.654 34.442 53.899 0.00 4.63
ATOM 32 O STP 2 6.958 34.762 54.177 0.00 4.57
ATOM 33 C STP 2 6.907 34.506 53.922 0.00 4.47
ATOM 34 O STP 2 9.779 34.536 53.371 0.00 4.57
ATOM 35 O STP 2 8.100 33.873 53.247 0.00 4.30
ATOM 36 O STP 2 7.427 33.574 52.896 0.00 4.21
ATOM 37 O STP 2 7.326 33.750 53.147 0.00 4.26
ATOM 38 O STP 2 8.199 33.840 53.192 0.00 4.29
ATOM 39 O STP 2 8.218 33.854 53.211 0.00 4.30
ATOM 40 C STP 2 4.159 34.257 54.781 0.00 4.39
ATOM 41 C STP 2 4.396 34.225 54.737 0.00 4.39
ATOM 42 C STP 2 4.436 33.896 54.753 0.00 4.16
ATOM 43 C STP 2 3.755 34.595 54.946 0.00 4.57
ATOM 44 C STP 2 4.386 34.417 54.801 0.00 4.48
ATOM 45 O STP 2 -4.513 30.898 51.532 0.00 3.97
ATOM 46 O STP 2 -3.881 30.297 51.402 0.00 3.92
ATOM 47 O STP 2 -3.536 31.217 51.006 0.00 4.10
ATOM 48 O STP 2 -3.416 30.765 51.069 0.00 4.04
ATOM 49 C STP 2 3.550 33.709 54.939 0.00 4.02
ATOM 50 O STP 2 4.280 33.180 54.836 0.00 3.69
ATOM 51 O STP 2 -3.285 30.158 50.895 0.00 3.82
ATOM 52 O STP 2 -4.171 29.646 51.570 0.00 3.84
ATOM 53 O STP 2 -4.188 29.486 51.690 0.00 3.75
ATOM 54 O STP 2 -4.288 29.543 51.619 0.00 3.83
ATOM 55 O STP 2 -4.250 29.426 51.721 0.00 3.75
ATOM 56 O STP 2 11.950 37.731 50.616 0.00 3.71
ATOM 57 C STP 2 11.662 37.747 50.329 0.00 3.52
ATOM 58 O STP 2 11.165 36.318 52.819 0.00 4.63
ATOM 59 O STP 2 11.427 37.529 52.026 0.00 4.50
ATOM 60 O STP 2 11.231 37.577 51.523 0.00 4.13
ATOM 61 O STP 2 10.270 35.264 51.984 0.00 3.68
ATOM 62 O STP 2 7.530 32.965 52.542 0.00 3.90
ATOM 63 O STP 2 7.363 33.479 52.827 0.00 4.17
ATOM 64 O STP 2 7.062 33.630 53.165 0.00 4.19
ATOM 65 O STP 2 5.407 33.819 54.090 0.00 4.09
ATOM 66 O STP 2 6.126 33.962 53.813 0.00 4.26
ATOM 67 O STP 2 6.170 33.951 53.796 0.00 4.26
ATOM 68 C STP 2 2.169 34.320 55.456 0.00 4.61
ATOM 69 O STP 2 2.165 33.605 55.396 0.00 4.21
ATOM 70 O STP 2 -2.232 31.897 51.107 0.00 3.91
ATOM 71 O STP 2 -2.465 31.621 51.131 0.00 3.89
ATOM 72 O STP 2 -1.802 32.379 51.394 0.00 3.72
ATOM 73 O STP 2 -1.680 31.694 51.110 0.00 3.77
ATOM 74 O STP 2 -0.603 33.695 52.518 0.00 3.64
ATOM 75 O STP 2 -2.531 31.262 51.156 0.00 3.84
ATOM 76 O STP 2 -1.546 31.592 51.114 0.00 3.73
ATOM 77 O STP 2 -1.100 31.869 51.428 0.00 3.49
ATOM 78 C STP 2 -1.101 31.333 51.276 0.00 3.53
ATOM 79 O STP 2 1.925 33.486 55.367 0.00 4.16
ATOM 80 O STP 2 -1.502 31.524 51.118 0.00 3.72
ATOM 81 O STP 2 -1.176 31.344 51.240 0.00 3.56
ATOM 82 O STP 2 -1.450 31.376 51.127 0.00 3.68
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket30_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 30:
HEADER 0 - Pocket Score : 0.0220
HEADER 1 - Drug Score : 0.0034
HEADER 2 - Number of alpha spheres : 22
HEADER 3 - Mean alpha-sphere radius : 4.0255
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6195
HEADER 5 - Mean B-factor of pocket residues : 0.4194
HEADER 6 - Hydrophobicity Score : 17.8000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 4.7000
HEADER 9 - Pocket volume (Monte Carlo) : 415.1244
HEADER 10 -Pocket volume (convex hull) : 32.8138
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 7.0000
HEADER 13 - Number of apolar alpha sphere : 8
HEADER 14 - Proportion of apolar alpha sphere : 0.3636
ATOM 2425 CD LYS A 322 5.902 4.315 9.555 0.00 0.00 C 0
ATOM 2002 CG2 ILE A 271 12.991 7.718 8.149 0.00 0.00 C 0
ATOM 2003 CD1 ILE A 271 13.393 5.749 6.018 0.00 0.00 C 0
ATOM 2423 CB LYS A 322 6.127 6.811 9.910 0.00 0.00 C 0
ATOM 1957 CD2 PHE A 266 16.408 3.328 8.177 0.00 0.00 C 0
ATOM 2157 NE1 TRP A 289 14.633 6.315 11.961 0.00 0.00 N 0
ATOM 1959 CE2 PHE A 266 16.467 2.245 9.053 0.00 0.00 C 0
ATOM 2148 OG SER A 288 12.645 2.630 14.846 0.00 0.00 O 0
ATOM 2204 OE2 GLU A 295 15.495 1.877 13.893 0.57 4.29 O 0
ATOM 2407 CB ALA A 320 10.463 7.470 11.981 0.00 0.00 C 0
ATOM 2004 N GLU A 272 11.835 10.646 6.665 0.45 2.19 N 0
ATOM 2008 CB GLU A 272 9.976 12.205 6.834 0.00 0.00 C 0
ATOM 2011 OE1 GLU A 272 7.448 12.227 5.684 0.59 5.36 O 0
ATOM 1997 CA ILE A 271 13.385 8.955 5.927 0.00 0.00 C 0
ATOM 1988 O ARG A 270 12.882 8.375 3.223 0.35 5.36 O 0
ATOM 2147 CB SER A 288 12.960 4.000 14.966 0.00 0.00 C 0
ATOM 2435 OD2 ASP A 323 9.168 4.811 14.506 0.82 1.07 O 0
ATOM 2419 N LYS A 322 6.663 9.052 10.744 0.68 3.28 N 0
ATOM 2007 O GLU A 272 10.837 10.995 9.347 0.00 0.00 O 0
ATOM 2009 CG GLU A 272 9.787 12.438 5.352 0.00 0.00 C 0
ATOM 2010 CD GLU A 272 8.360 12.758 5.019 0.00 0.00 C 0
ATOM 1994 NH1 ARG A 270 11.913 13.050 1.890 0.00 0.00 N 0
ATOM 2012 OE2 GLU A 272 8.158 13.552 4.090 0.00 0.00 O 0
TER
END

44
tests/reference_output/2P0R_out/pockets/pocket30_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 30:
HEADER 0 - Pocket Score : 0.0220
HEADER 1 - Drug Score : 0.0034
HEADER 2 - Number of V. Vertices : 22
HEADER 3 - Mean alpha-sphere radius : 4.0255
HEADER 4 - Mean alpha-sphere SA : 0.6195
HEADER 5 - Mean B-factor : 0.4194
HEADER 6 - Hydrophobicity Score : 17.8000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 4.7000
HEADER 9 - Real volume (approximation) : 415.1244
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 7.0000
HEADER 12 - Number of apolar alpha sphere : 8
HEADER 13 - Proportion of apolar alpha sphere : 0.3636
ATOM 1 C STP 30 9.367 5.590 7.419 0.00 4.27
ATOM 2 C STP 30 13.026 4.228 9.367 0.00 3.70
ATOM 3 C STP 30 12.152 3.375 9.631 0.00 4.50
ATOM 4 O STP 30 13.085 2.852 10.952 0.00 3.93
ATOM 5 C STP 30 9.690 5.396 8.579 0.00 4.06
ATOM 6 C STP 30 11.611 3.550 9.727 0.00 4.67
ATOM 7 C STP 30 10.363 4.145 8.942 0.00 4.51
ATOM 8 O STP 30 8.394 8.416 6.885 0.00 4.11
ATOM 9 C STP 30 9.722 7.340 5.869 0.00 4.00
ATOM 10 O STP 30 9.549 7.330 5.528 0.00 4.19
ATOM 11 O STP 30 11.711 3.880 11.318 0.00 3.86
ATOM 12 O STP 30 11.332 3.934 11.698 0.00 3.65
ATOM 13 O STP 30 8.271 8.661 7.161 0.00 3.95
ATOM 14 O STP 30 9.089 7.939 7.545 0.00 3.95
ATOM 15 C STP 30 9.361 7.764 8.515 0.00 3.65
ATOM 16 O STP 30 9.284 7.867 8.643 0.00 3.56
ATOM 17 O STP 30 8.527 8.534 7.258 0.00 3.97
ATOM 18 O STP 30 8.505 8.561 7.279 0.00 3.95
ATOM 19 O STP 30 8.637 8.809 3.415 0.00 4.27
ATOM 20 O STP 30 8.858 8.323 4.662 0.00 4.27
ATOM 21 O STP 30 9.192 9.919 2.103 0.00 4.15
ATOM 22 O STP 30 9.344 10.869 2.365 0.00 3.40
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket31_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 31:
HEADER 0 - Pocket Score : 0.0126
HEADER 1 - Drug Score : 0.0005
HEADER 2 - Number of alpha spheres : 23
HEADER 3 - Mean alpha-sphere radius : 3.9707
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5940
HEADER 5 - Mean B-factor of pocket residues : 0.6103
HEADER 6 - Hydrophobicity Score : 8.8889
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 3.4444
HEADER 9 - Pocket volume (Monte Carlo) : 376.4228
HEADER 10 -Pocket volume (convex hull) : 30.5078
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 3.0000
HEADER 13 - Number of apolar alpha sphere : 4
HEADER 14 - Proportion of apolar alpha sphere : 0.1739
ATOM 949 O HIS A 138 -6.013 40.021 22.998 0.00 0.00 O 0
ATOM 950 CB HIS A 138 -7.368 40.553 25.917 0.00 0.00 C 0
ATOM 951 CG HIS A 138 -7.632 39.853 27.212 0.00 0.00 C 0
ATOM 953 CD2 HIS A 138 -6.914 38.923 27.886 0.00 0.00 C 0
ATOM 957 CA SER A 139 -5.518 42.391 22.272 0.00 0.00 C 0
ATOM 934 CZ2 TRP A 136 -2.780 41.060 19.984 0.00 0.00 C 0
ATOM 960 CB SER A 139 -6.763 43.066 21.741 0.00 0.00 C 0
ATOM 1429 OE1 GLU A 197 -4.752 32.145 21.963 0.56 7.50 O 0
ATOM 931 NE1 TRP A 136 -2.749 38.969 21.389 0.00 0.00 N 0
ATOM 1471 CG2 VAL A 203 -5.666 34.276 16.511 0.00 0.00 C 0
ATOM 1460 O GLY A 201 -1.543 37.709 17.569 0.67 3.21 O 0
ATOM 929 CD1 TRP A 136 -1.859 38.424 22.267 0.00 0.00 C 0
ATOM 1464 O GLY A 202 -2.588 34.164 18.501 0.75 3.21 O 0
ATOM 1437 OD1 ASP A 198 -1.702 34.795 26.267 0.62 6.43 O 0
ATOM 926 O TRP A 136 -1.154 37.827 25.553 0.00 0.00 O 0
ATOM 938 CA GLN A 137 -2.879 39.850 26.496 0.00 0.00 C 0
ATOM 944 OE1 GLN A 137 -2.015 37.362 28.052 0.72 1.07 O 0
ATOM 943 CD GLN A 137 -2.740 37.781 28.923 0.00 0.00 C 0
ATOM 945 NE2 GLN A 137 -3.185 37.029 29.895 0.38 6.56 N 0
ATOM 1426 CB GLU A 197 -2.071 32.888 21.966 0.00 0.00 C 0
ATOM 947 CA HIS A 138 -5.949 40.350 25.383 0.00 0.00 C 0
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket31_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 31:
HEADER 0 - Pocket Score : 0.0126
HEADER 1 - Drug Score : 0.0005
HEADER 2 - Number of V. Vertices : 23
HEADER 3 - Mean alpha-sphere radius : 3.9707
HEADER 4 - Mean alpha-sphere SA : 0.5940
HEADER 5 - Mean B-factor : 0.6103
HEADER 6 - Hydrophobicity Score : 8.8889
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 3.4444
HEADER 9 - Real volume (approximation) : 376.4228
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 3.0000
HEADER 12 - Number of apolar alpha sphere : 4
HEADER 13 - Proportion of apolar alpha sphere : 0.1739
ATOM 1 C STP 31 -8.032 36.598 24.507 0.00 4.25
ATOM 2 C STP 31 -6.317 40.316 19.354 0.00 3.67
ATOM 3 O STP 31 -6.241 36.196 20.577 0.00 4.53
ATOM 4 O STP 31 -5.894 38.358 18.290 0.00 4.46
ATOM 5 O STP 31 -5.085 36.061 23.011 0.00 4.07
ATOM 6 O STP 31 -5.997 36.118 20.506 0.00 4.41
ATOM 7 O STP 31 -4.992 37.054 19.004 0.00 3.79
ATOM 8 O STP 31 -4.682 36.520 24.300 0.00 3.97
ATOM 9 O STP 31 -4.977 35.973 23.815 0.00 4.26
ATOM 10 O STP 31 -5.969 35.699 24.686 0.00 4.64
ATOM 11 O STP 31 -4.825 36.766 25.651 0.00 3.74
ATOM 12 O STP 31 -4.611 36.817 25.615 0.00 3.60
ATOM 13 O STP 31 -5.217 35.714 27.069 0.00 3.72
ATOM 14 O STP 31 -5.187 35.774 27.014 0.00 3.70
ATOM 15 O STP 31 -5.094 35.710 27.122 0.00 3.62
ATOM 16 O STP 31 -4.308 35.750 22.030 0.00 3.63
ATOM 17 O STP 31 -4.289 35.685 21.321 0.00 3.63
ATOM 18 O STP 31 -4.287 35.669 23.512 0.00 3.88
ATOM 19 O STP 31 -5.766 35.921 24.773 0.00 4.47
ATOM 20 C STP 31 -4.838 36.764 25.611 0.00 3.76
ATOM 21 C STP 31 -7.525 36.946 24.679 0.00 3.82
ATOM 22 O STP 31 -4.818 36.627 24.650 0.00 3.96
ATOM 23 O STP 31 -4.757 36.793 25.400 0.00 3.75
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket32_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 32:
HEADER 0 - Pocket Score : 0.0114
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 3.8510
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5826
HEADER 5 - Mean B-factor of pocket residues : 0.7545
HEADER 6 - Hydrophobicity Score : 17.4000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6000
HEADER 9 - Pocket volume (Monte Carlo) : 243.0391
HEADER 10 -Pocket volume (convex hull) : 8.3578
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 4.0000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.2778
ATOM 4206 NZ LYS B 225 18.332 15.278 83.603 0.82 7.66 N 0
ATOM 4467 O ILE B 261 14.531 21.888 81.244 0.00 0.00 O 0
ATOM 4175 OE2 GLU B 221 13.472 20.921 85.571 0.00 0.00 O 0
ATOM 4479 OD2 ASP B 262 18.355 23.633 81.552 0.00 0.00 O 0
ATOM 4204 CD LYS B 225 15.907 14.880 83.535 0.00 0.00 C 0
ATOM 4172 CG GLU B 221 11.745 19.532 84.684 0.00 0.00 C 0
ATOM 4478 OD1 ASP B 262 17.451 24.799 83.175 0.48 6.43 O 0
ATOM 4477 CG ASP B 262 17.424 24.321 82.021 0.00 0.00 C 0
ATOM 4197 CD2 LEU B 224 12.544 18.193 77.956 0.00 0.00 C 0
ATOM 4170 O GLU B 221 10.908 16.644 83.047 0.00 0.00 O 0
ATOM 4195 CG LEU B 224 11.982 16.770 78.015 0.00 0.00 C 0
ATOM 4199 CA LYS B 225 13.263 13.840 82.010 0.00 0.00 C 0
ATOM 4193 O LEU B 224 12.524 13.636 79.310 0.20 4.29 O 0
ATOM 4198 N LYS B 225 12.171 14.554 81.337 0.78 1.09 N 0
ATOM 4202 CB LYS B 225 13.453 14.385 83.430 0.00 0.00 C 0
ATOM 4194 CB LEU B 224 11.038 16.598 79.207 0.00 0.00 C 0
ATOM 4192 C LEU B 224 11.877 14.375 80.051 0.00 0.00 C 0
ATOM 4468 CB ILE B 261 11.524 21.661 80.476 0.00 0.00 C 0
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket32_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 32:
HEADER 0 - Pocket Score : 0.0114
HEADER 1 - Drug Score : 0.0002
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 3.8510
HEADER 4 - Mean alpha-sphere SA : 0.5826
HEADER 5 - Mean B-factor : 0.7545
HEADER 6 - Hydrophobicity Score : 17.4000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 243.0391
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 4.0000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.2778
ATOM 1 O STP 32 17.596 19.789 83.926 0.00 4.58
ATOM 2 O STP 32 15.034 18.555 83.023 0.00 3.81
ATOM 3 O STP 32 16.481 18.986 83.474 0.00 4.15
ATOM 4 O STP 32 16.976 21.120 84.072 0.00 3.82
ATOM 5 O STP 32 16.949 21.192 84.004 0.00 3.74
ATOM 6 O STP 32 14.344 17.920 81.495 0.00 3.98
ATOM 7 O STP 32 14.358 18.153 82.201 0.00 3.86
ATOM 8 C STP 32 15.591 16.240 79.747 0.00 4.04
ATOM 9 C STP 32 15.607 16.224 79.729 0.00 4.05
ATOM 10 C STP 32 15.639 16.219 79.705 0.00 4.07
ATOM 11 O STP 32 15.143 16.197 79.858 0.00 3.70
ATOM 12 C STP 32 15.196 16.406 79.995 0.00 3.79
ATOM 13 C STP 32 15.194 16.592 80.194 0.00 3.82
ATOM 14 O STP 32 14.329 17.871 81.476 0.00 3.96
ATOM 15 O STP 32 14.171 17.513 81.797 0.00 3.60
ATOM 16 O STP 32 13.661 17.688 81.205 0.00 3.47
ATOM 17 O STP 32 14.792 16.125 79.830 0.00 3.41
ATOM 18 O STP 32 13.135 18.704 81.345 0.00 3.48
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket33_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 33:
HEADER 0 - Pocket Score : 0.0056
HEADER 1 - Drug Score : 0.0098
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.9046
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6220
HEADER 5 - Mean B-factor of pocket residues : 0.3783
HEADER 6 - Hydrophobicity Score : 42.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6667
HEADER 9 - Pocket volume (Monte Carlo) : 227.3591
HEADER 10 -Pocket volume (convex hull) : 4.3371
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 11.0000
HEADER 13 - Number of apolar alpha sphere : 12
HEADER 14 - Proportion of apolar alpha sphere : 0.7059
ATOM 1618 O GLU A 221 9.633 24.324 8.108 0.60 1.07 O 0
ATOM 1651 CG LYS A 225 12.595 26.168 7.409 0.00 0.00 C 0
ATOM 1642 CB LEU A 224 9.952 24.392 11.875 0.00 0.00 C 0
ATOM 1645 CD2 LEU A 224 11.587 22.875 12.978 0.00 0.00 C 0
ATOM 1653 CE LYS A 225 13.634 24.531 5.773 0.00 0.00 C 0
ATOM 1915 O ILE A 261 13.856 19.579 9.511 0.52 6.43 O 0
ATOM 1916 CB ILE A 261 10.921 19.633 10.305 0.00 0.00 C 0
ATOM 1643 CG LEU A 224 10.843 24.201 13.096 0.00 0.00 C 0
ATOM 706 CD2 LEU A 108 15.143 25.813 18.025 0.00 0.00 C 0
ATOM 1904 O THR A 259 13.861 22.310 16.199 0.68 3.21 O 0
ATOM 705 CD1 LEU A 108 12.705 25.190 17.699 0.00 0.00 C 0
ATOM 703 CB LEU A 108 13.411 27.619 17.589 0.00 0.00 C 0
ATOM 1641 O LEU A 224 10.763 27.660 11.810 0.53 6.43 O 0
ATOM 702 O LEU A 108 14.548 29.949 16.096 0.55 6.43 O 0
ATOM 1620 CG GLU A 221 10.570 21.677 6.115 0.00 0.00 C 0
ATOM 1646 N LYS A 225 10.430 26.718 9.800 0.00 0.00 N 0
ATOM 1647 CA LYS A 225 11.347 27.613 9.082 0.00 0.00 C 0
ATOM 1640 C LEU A 224 10.250 26.796 11.114 0.00 0.00 C 0
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket33_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 33:
HEADER 0 - Pocket Score : 0.0056
HEADER 1 - Drug Score : 0.0098
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.9046
HEADER 4 - Mean alpha-sphere SA : 0.6220
HEADER 5 - Mean B-factor : 0.3783
HEADER 6 - Hydrophobicity Score : 42.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6667
HEADER 9 - Real volume (approximation) : 227.3591
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 11.0000
HEADER 12 - Number of apolar alpha sphere : 12
HEADER 13 - Proportion of apolar alpha sphere : 0.7059
ATOM 1 C STP 33 12.580 23.652 9.768 0.00 3.45
ATOM 2 O STP 33 12.819 22.916 8.838 0.00 3.56
ATOM 3 O STP 33 12.358 22.726 9.582 0.00 3.49
ATOM 4 O STP 33 12.842 23.135 9.509 0.00 3.70
ATOM 5 C STP 33 15.204 25.744 13.391 0.00 4.64
ATOM 6 C STP 33 14.383 25.657 14.136 0.00 3.97
ATOM 7 C STP 33 14.330 25.875 14.110 0.00 4.00
ATOM 8 C STP 33 14.566 25.576 11.265 0.00 4.37
ATOM 9 O STP 33 14.509 26.436 13.581 0.00 4.32
ATOM 10 C STP 33 14.854 26.238 13.535 0.00 4.52
ATOM 11 O STP 33 12.716 22.769 8.649 0.00 3.50
ATOM 12 C STP 33 13.018 24.580 10.396 0.00 3.41
ATOM 13 C STP 33 13.550 25.050 10.770 0.00 3.67
ATOM 14 C STP 33 14.356 25.543 11.189 0.00 4.22
ATOM 15 C STP 33 13.917 25.498 11.096 0.00 3.89
ATOM 16 C STP 33 13.848 25.359 10.969 0.00 3.86
ATOM 17 C STP 33 13.828 25.416 11.014 0.00 3.84
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket34_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 34:
HEADER 0 - Pocket Score : -0.0022
HEADER 1 - Drug Score : 0.0343
HEADER 2 - Number of alpha spheres : 27
HEADER 3 - Mean alpha-sphere radius : 4.0246
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6186
HEADER 5 - Mean B-factor of pocket residues : 0.8132
HEADER 6 - Hydrophobicity Score : 31.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 4.6000
HEADER 9 - Pocket volume (Monte Carlo) : 281.5477
HEADER 10 -Pocket volume (convex hull) : 14.7681
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 20.0000
HEADER 13 - Number of apolar alpha sphere : 21
HEADER 14 - Proportion of apolar alpha sphere : 0.7778
ATOM 5 CB ALA A 19 5.485 47.447 25.036 0.00 0.00 C 0
ATOM 977 CD1 TRP A 141 2.410 43.570 21.034 0.00 0.00 C 0
ATOM 976 CG TRP A 141 2.673 43.406 22.354 0.00 0.00 C 0
ATOM 975 CB TRP A 141 2.419 44.378 23.429 0.00 0.00 C 0
ATOM 1 N ALA A 19 4.342 49.417 24.066 0.00 0.00 N 0
ATOM 911 NE2 GLN A 134 8.391 45.322 25.385 0.00 0.00 N 0
ATOM 909 CD GLN A 134 7.588 44.650 26.196 0.00 0.00 C 0
ATOM 756 CG ARG A 115 9.521 40.950 19.563 0.00 0.00 C 0
ATOM 755 CB ARG A 115 8.999 40.309 20.841 0.00 0.00 C 0
ATOM 754 O ARG A 115 8.800 41.147 23.920 0.59 5.36 O 0
ATOM 978 CD2 TRP A 141 3.250 42.099 22.495 0.00 0.00 C 0
ATOM 907 CB GLN A 134 6.750 42.233 26.226 0.00 0.00 C 0
ATOM 981 CE3 TRP A 141 3.714 41.354 23.584 0.00 0.00 C 0
ATOM 752 CA ARG A 115 9.982 40.563 21.962 0.00 0.00 C 0
ATOM 749 O ALA A 114 12.408 41.249 22.955 0.33 9.64 O 0
ATOM 980 CE2 TRP A 141 3.312 41.533 21.211 0.00 0.00 C 0
ATOM 757 CD ARG A 115 8.652 40.619 18.350 0.00 0.00 C 0
ATOM 979 NE1 TRP A 141 2.796 42.450 20.338 0.00 0.00 N 0
TER
END

49
tests/reference_output/2P0R_out/pockets/pocket34_vert.pqr Normal file
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@@ -0,0 +1,49 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 34:
HEADER 0 - Pocket Score : -0.0022
HEADER 1 - Drug Score : 0.0343
HEADER 2 - Number of V. Vertices : 27
HEADER 3 - Mean alpha-sphere radius : 4.0246
HEADER 4 - Mean alpha-sphere SA : 0.6186
HEADER 5 - Mean B-factor : 0.8132
HEADER 6 - Hydrophobicity Score : 31.0000
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 4.6000
HEADER 9 - Real volume (approximation) : 281.5477
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 20.0000
HEADER 12 - Number of apolar alpha sphere : 21
HEADER 13 - Proportion of apolar alpha sphere : 0.7778
ATOM 1 C STP 34 5.176 46.122 21.496 0.00 3.79
ATOM 2 C STP 34 4.695 46.705 21.302 0.00 3.89
ATOM 3 C STP 34 6.671 45.344 21.102 0.00 4.62
ATOM 4 C STP 34 5.867 44.408 23.210 0.00 3.46
ATOM 5 C STP 34 5.823 44.543 23.278 0.00 3.41
ATOM 6 C STP 34 5.891 44.597 23.044 0.00 3.50
ATOM 7 C STP 34 6.982 44.650 20.954 0.00 4.70
ATOM 8 C STP 34 6.967 44.386 21.149 0.00 4.57
ATOM 9 O STP 34 7.490 44.296 21.318 0.00 4.29
ATOM 10 C STP 34 5.990 44.166 23.131 0.00 3.49
ATOM 11 C STP 34 6.319 43.697 23.068 0.00 3.51
ATOM 12 O STP 34 6.427 43.613 22.970 0.00 3.55
ATOM 13 C STP 34 6.398 43.488 23.002 0.00 3.48
ATOM 14 C STP 34 6.966 44.383 21.152 0.00 4.56
ATOM 15 O STP 34 6.967 44.253 21.296 0.00 4.46
ATOM 16 C STP 34 6.964 44.381 21.146 0.00 4.56
ATOM 17 C STP 34 8.491 43.852 21.504 0.00 3.64
ATOM 18 O STP 34 8.778 44.348 21.529 0.00 4.00
ATOM 19 O STP 34 10.265 44.159 22.483 0.00 3.64
ATOM 20 O STP 34 10.484 45.071 21.318 0.00 4.58
ATOM 21 C STP 34 6.851 44.163 20.991 0.00 4.42
ATOM 22 C STP 34 6.526 42.887 20.217 0.00 3.63
ATOM 23 C STP 34 6.848 44.282 20.938 0.00 4.49
ATOM 24 C STP 34 6.857 44.320 20.938 0.00 4.51
ATOM 25 C STP 34 5.977 43.937 21.065 0.00 3.59
ATOM 26 C STP 34 6.855 44.311 20.941 0.00 4.51
ATOM 27 C STP 34 6.533 43.305 20.098 0.00 3.84
TER
END

34
tests/reference_output/2P0R_out/pockets/pocket35_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 35:
HEADER 0 - Pocket Score : -0.0201
HEADER 1 - Drug Score : 0.0007
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 3.8193
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4869
HEADER 5 - Mean B-factor of pocket residues : 0.2711
HEADER 6 - Hydrophobicity Score : -3.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 3.1429
HEADER 9 - Pocket volume (Monte Carlo) : 155.4362
HEADER 10 -Pocket volume (convex hull) : 1.5830
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 1167 CB ALA A 163 20.931 22.647 31.840 0.00 0.00 C 0
ATOM 2344 O ASP A 313 18.861 14.595 29.914 0.00 0.00 O 0
ATOM 2091 O GLY A 281 16.614 16.985 30.335 0.33 4.29 O 0
ATOM 2350 CA ASP A 314 18.405 16.344 27.714 0.00 0.00 C 0
ATOM 551 O THR A 87 18.666 23.823 29.423 0.65 1.07 O 0
ATOM 2058 NH2 ARG A 277 15.434 21.460 27.932 0.00 0.00 N 0
ATOM 2352 O ASP A 314 16.543 17.844 27.274 0.00 0.00 O 0
ATOM 549 CA THR A 87 18.617 23.744 27.032 0.00 0.00 C 0
ATOM 554 CG2 THR A 87 20.315 22.397 25.602 0.00 0.00 C 0
ATOM 576 SG CYS A 90 16.781 22.002 32.323 0.00 0.00 S 0
ATOM 2353 CB ASP A 314 19.371 17.085 26.766 0.00 0.00 C 0
ATOM 552 CB THR A 87 20.117 23.528 26.669 0.00 0.00 C 0
TER
END

38
tests/reference_output/2P0R_out/pockets/pocket35_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 35:
HEADER 0 - Pocket Score : -0.0201
HEADER 1 - Drug Score : 0.0007
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 3.8193
HEADER 4 - Mean alpha-sphere SA : 0.4869
HEADER 5 - Mean B-factor : 0.2711
HEADER 6 - Hydrophobicity Score : -3.0000
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 3.1429
HEADER 9 - Real volume (approximation) : 155.4362
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 O STP 35 20.683 18.448 30.757 0.00 4.34
ATOM 2 O STP 35 18.535 20.086 29.509 0.00 3.74
ATOM 3 O STP 35 18.850 20.396 28.335 0.00 3.60
ATOM 4 O STP 35 18.700 20.431 27.894 0.00 3.42
ATOM 5 O STP 35 18.468 20.119 29.602 0.00 3.71
ATOM 6 O STP 35 18.957 20.005 29.849 0.00 3.85
ATOM 7 O STP 35 18.876 19.363 29.298 0.00 3.44
ATOM 8 O STP 35 19.053 19.923 29.451 0.00 3.92
ATOM 9 C STP 35 20.153 20.272 28.858 0.00 3.89
ATOM 10 O STP 35 18.969 20.354 28.334 0.00 3.65
ATOM 11 C STP 35 18.958 20.356 28.271 0.00 3.62
ATOM 12 C STP 35 19.013 20.359 28.333 0.00 3.65
ATOM 13 C STP 35 20.207 18.928 30.314 0.00 4.08
ATOM 14 O STP 35 19.202 19.893 29.565 0.00 3.97
ATOM 15 C STP 35 20.954 18.400 30.663 0.00 4.41
ATOM 16 C STP 35 20.241 20.412 28.843 0.00 3.80
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket36_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 36:
HEADER 0 - Pocket Score : -0.0206
HEADER 1 - Drug Score : 0.1939
HEADER 2 - Number of alpha spheres : 26
HEADER 3 - Mean alpha-sphere radius : 4.0665
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5888
HEADER 5 - Mean B-factor of pocket residues : 0.7603
HEADER 6 - Hydrophobicity Score : 22.9000
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 3.4000
HEADER 9 - Pocket volume (Monte Carlo) : 302.7416
HEADER 10 -Pocket volume (convex hull) : 7.2399
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 21.0000
HEADER 13 - Number of apolar alpha sphere : 22
HEADER 14 - Proportion of apolar alpha sphere : 0.8462
HETATM 5138 CH3 ACE E 355 -8.464 18.770 61.674 0.00 0.00 C 0
ATOM 4263 CE2 PHE B 233 -3.280 20.740 68.083 0.00 0.00 C 0
ATOM 5139 N LEU E 356 -6.229 18.339 60.905 0.64 1.09 N 0
ATOM 4287 CG2 THR B 236 -5.683 23.029 62.738 0.00 0.00 C 0
ATOM 4279 OD1 ASP B 235 -6.029 23.334 68.270 0.00 0.00 O 0
ATOM 4284 O THR B 236 -8.487 24.993 63.383 0.43 9.64 O 0
ATOM 5152 CG LEU E 357 -1.271 18.582 64.323 0.00 0.00 C 0
ATOM 3932 O GLY B 190 -1.981 14.926 62.479 0.60 1.07 O 0
ATOM 3934 CA SER B 191 -1.996 12.972 64.518 0.00 0.00 C 0
ATOM 5146 CD2 LEU E 356 -5.122 14.513 62.278 0.00 0.00 C 0
ATOM 5140 CA LEU E 356 -5.070 17.475 61.230 0.00 0.00 C 0
ATOM 5147 N LEU E 357 -2.747 17.886 61.760 0.00 0.00 N 0
ATOM 4264 CZ PHE B 233 -3.093 19.582 68.806 0.00 0.00 C 0
ATOM 5154 CD2 LEU E 357 -1.370 20.078 64.523 0.00 0.00 C 0
ATOM 5153 CD1 LEU E 357 -0.477 17.951 65.443 0.00 0.00 C 0
ATOM 5141 C LEU E 356 -3.801 18.294 61.060 0.00 0.00 C 0
ATOM 3937 CB SER B 191 -3.056 12.010 65.083 0.00 0.00 C 0
ATOM 3938 OG SER B 191 -3.103 12.025 66.501 0.00 0.00 O 0
ATOM 5066 OE2 GLU B 332 -2.537 15.738 70.156 0.57 5.36 O 0
ATOM 3939 N ALA B 192 -0.163 13.704 65.941 0.00 0.00 N 0
TER
END

48
tests/reference_output/2P0R_out/pockets/pocket36_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 36:
HEADER 0 - Pocket Score : -0.0206
HEADER 1 - Drug Score : 0.1939
HEADER 2 - Number of V. Vertices : 26
HEADER 3 - Mean alpha-sphere radius : 4.0665
HEADER 4 - Mean alpha-sphere SA : 0.5888
HEADER 5 - Mean B-factor : 0.7603
HEADER 6 - Hydrophobicity Score : 22.9000
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 3.4000
HEADER 9 - Real volume (approximation) : 302.7416
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 21.0000
HEADER 12 - Number of apolar alpha sphere : 22
HEADER 13 - Proportion of apolar alpha sphere : 0.8462
ATOM 1 C STP 36 -5.900 19.435 64.999 0.00 4.25
ATOM 2 C STP 36 -6.847 19.898 65.623 0.00 4.41
ATOM 3 O STP 36 -8.589 21.079 65.449 0.00 4.43
ATOM 4 C STP 36 -3.938 16.114 65.559 0.00 3.84
ATOM 5 C STP 36 -4.561 17.072 64.827 0.00 3.65
ATOM 6 C STP 36 -5.332 17.381 65.663 0.00 4.44
ATOM 7 C STP 36 -4.829 19.097 64.431 0.00 3.60
ATOM 8 C STP 36 -5.381 17.975 65.511 0.00 4.32
ATOM 9 C STP 36 -5.257 18.993 64.993 0.00 4.06
ATOM 10 C STP 36 -6.262 17.976 65.741 0.00 4.69
ATOM 11 C STP 36 -5.925 19.066 65.133 0.00 4.30
ATOM 12 C STP 36 -5.559 19.453 64.853 0.00 4.16
ATOM 13 C STP 36 -5.433 19.479 64.808 0.00 4.12
ATOM 14 C STP 36 -4.338 16.187 66.168 0.00 4.31
ATOM 15 C STP 36 -3.511 16.057 65.508 0.00 3.58
ATOM 16 C STP 36 -5.192 19.682 64.157 0.00 3.67
ATOM 17 C STP 36 -5.136 19.636 64.350 0.00 3.80
ATOM 18 C STP 36 -4.829 19.165 64.377 0.00 3.58
ATOM 19 C STP 36 -4.498 15.199 65.711 0.00 3.56
ATOM 20 O STP 36 -3.083 15.554 66.671 0.00 3.53
ATOM 21 O STP 36 -3.086 15.728 66.585 0.00 3.61
ATOM 22 O STP 36 -4.393 16.179 66.238 0.00 4.36
ATOM 23 C STP 36 -4.385 16.189 66.234 0.00 4.36
ATOM 24 C STP 36 -4.486 16.284 66.252 0.00 4.40
ATOM 25 C STP 36 -4.410 16.220 66.237 0.00 4.37
ATOM 26 C STP 36 -4.403 16.306 66.281 0.00 4.34
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket37_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 37:
HEADER 0 - Pocket Score : -0.0257
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 16
HEADER 3 - Mean alpha-sphere radius : 4.1475
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5838
HEADER 5 - Mean B-factor of pocket residues : 0.9013
HEADER 6 - Hydrophobicity Score : -32.8333
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.3333
HEADER 9 - Pocket volume (Monte Carlo) : 165.1588
HEADER 10 -Pocket volume (convex hull) : 1.0501
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3750
ATOM 5040 OD1 ASP B 329 -4.110 28.263 71.437 0.44 3.21 O 0
ATOM 4280 OD2 ASP B 235 -6.824 24.823 69.708 0.00 0.00 O 0
ATOM 5038 CB ASP B 329 -3.793 25.907 71.086 0.00 0.00 C 0
ATOM 5037 O ASP B 329 -3.449 24.343 74.036 0.69 2.14 O 0
ATOM 4064 NE2 GLN B 208 -9.127 22.189 74.752 0.00 0.00 N 0
ATOM 5050 NZ LYS B 330 -7.354 22.505 71.342 0.64 2.19 N 0
ATOM 4076 CB LYS B 210 -5.462 28.842 77.518 0.00 0.00 C 0
ATOM 4072 N LYS B 210 -3.856 26.964 77.789 0.00 0.00 N 0
ATOM 4060 CB GLN B 208 -6.383 22.970 77.037 0.00 0.00 C 0
ATOM 4062 CD GLN B 208 -8.648 22.456 75.968 0.00 0.00 C 0
ATOM 4063 OE1 GLN B 208 -9.306 23.049 76.822 0.74 7.50 O 0
ATOM 4087 CD GLU B 211 -9.985 27.355 80.115 0.00 0.00 C 0
ATOM 4085 CB GLU B 211 -7.953 25.859 80.562 0.00 0.00 C 0
ATOM 4077 CG LYS B 210 -4.830 29.399 76.245 0.00 0.00 C 0
ATOM 4081 N GLU B 211 -5.741 26.429 79.713 0.00 0.00 N 0
TER
END

38
tests/reference_output/2P0R_out/pockets/pocket37_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 37:
HEADER 0 - Pocket Score : -0.0257
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 16
HEADER 3 - Mean alpha-sphere radius : 4.1475
HEADER 4 - Mean alpha-sphere SA : 0.5838
HEADER 5 - Mean B-factor : 0.9013
HEADER 6 - Hydrophobicity Score : -32.8333
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.3333
HEADER 9 - Real volume (approximation) : 165.1588
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3750
ATOM 1 O STP 37 -7.102 26.313 73.597 0.00 4.17
ATOM 2 O STP 37 -7.421 26.061 73.817 0.00 4.33
ATOM 3 O STP 37 -6.330 26.133 75.287 0.00 3.61
ATOM 4 C STP 37 -7.608 26.361 74.944 0.00 4.17
ATOM 5 O STP 37 -7.525 26.375 73.934 0.00 4.56
ATOM 6 C STP 37 -8.269 26.555 76.983 0.00 3.66
ATOM 7 O STP 37 -6.096 26.318 75.184 0.00 3.50
ATOM 8 O STP 37 -7.522 26.471 73.942 0.00 4.60
ATOM 9 O STP 37 -7.546 26.457 73.959 0.00 4.61
ATOM 10 C STP 37 -6.961 26.277 74.736 0.00 4.07
ATOM 11 C STP 37 -7.338 26.325 74.390 0.00 4.38
ATOM 12 C STP 37 -7.421 26.365 74.546 0.00 4.34
ATOM 13 O STP 37 -7.645 26.511 73.951 0.00 4.64
ATOM 14 C STP 37 -8.015 26.697 74.397 0.00 4.57
ATOM 15 O STP 37 -7.748 26.231 76.799 0.00 3.54
ATOM 16 O STP 37 -8.132 26.462 77.003 0.00 3.61
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket38_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 38:
HEADER 0 - Pocket Score : -0.0283
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 21
HEADER 3 - Mean alpha-sphere radius : 3.9440
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5710
HEADER 5 - Mean B-factor of pocket residues : 0.5466
HEADER 6 - Hydrophobicity Score : 23.7500
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 373.6409
HEADER 10 -Pocket volume (convex hull) : 39.7338
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.3333
ATOM 3543 CD1 LEU B 142 1.940 -3.858 62.018 0.00 0.00 C 0
ATOM 3859 O LEU B 180 0.332 1.044 57.200 0.19 5.36 O 0
ATOM 3497 NE2 GLN B 137 -0.618 0.150 62.689 0.00 0.00 N 0
ATOM 3862 CD1 LEU B 180 2.448 -0.287 60.303 0.00 0.00 C 0
ATOM 2582 OG1 THR B 22 3.332 -6.306 58.107 0.65 7.50 O 0
ATOM 3854 CE LYS B 179 6.326 -3.168 53.519 0.00 0.00 C 0
ATOM 3558 CG1 VAL B 144 7.424 -1.547 57.561 0.00 0.00 C 0
ATOM 2583 CG2 THR B 22 5.643 -6.282 58.518 0.00 0.00 C 0
ATOM 2580 O THR B 22 3.562 -8.297 56.123 0.00 0.00 O 0
ATOM 2595 CA SER B 24 3.690 -11.388 52.407 0.00 0.00 C 0
ATOM 2598 CB SER B 24 3.226 -10.813 51.075 0.00 0.00 C 0
ATOM 2594 N SER B 24 4.530 -10.400 53.093 0.00 0.00 N 0
ATOM 2784 OD2 ASP B 47 5.311 -7.628 52.003 0.74 2.14 O 0
ATOM 2781 CB ASP B 47 4.744 -5.693 50.745 0.00 0.00 C 0
ATOM 2782 CG ASP B 47 4.849 -7.202 50.933 0.00 0.00 C 0
ATOM 3857 CA LEU B 180 2.718 0.998 57.180 0.00 0.00 C 0
ATOM 3559 CG2 VAL B 144 6.230 -2.247 59.644 0.00 0.00 C 0
ATOM 3852 CG LYS B 179 5.547 -0.800 53.662 0.00 0.00 C 0
ATOM 3856 N LEU B 180 3.721 1.328 56.173 0.00 0.00 N 0
ATOM 3850 O LYS B 179 2.545 0.669 54.382 0.00 0.00 O 0
ATOM 2780 O ASP B 47 3.769 -3.158 49.491 0.44 8.57 O 0
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket38_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 38:
HEADER 0 - Pocket Score : -0.0283
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 21
HEADER 3 - Mean alpha-sphere radius : 3.9440
HEADER 4 - Mean alpha-sphere SA : 0.5710
HEADER 5 - Mean B-factor : 0.5466
HEADER 6 - Hydrophobicity Score : 23.7500
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 373.6409
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.3333
ATOM 1 O STP 38 -1.172 -2.506 59.261 0.00 4.37
ATOM 2 O STP 38 0.132 -3.277 58.041 0.00 4.41
ATOM 3 C STP 38 4.766 -3.543 56.588 0.00 3.46
ATOM 4 O STP 38 1.257 -8.946 53.438 0.00 3.60
ATOM 5 O STP 38 1.750 -7.974 52.921 0.00 3.69
ATOM 6 O STP 38 3.518 -5.330 54.101 0.00 3.59
ATOM 7 O STP 38 2.106 -4.530 54.178 0.00 4.48
ATOM 8 O STP 38 1.520 -7.803 52.851 0.00 3.89
ATOM 9 O STP 38 1.921 -6.346 53.258 0.00 3.84
ATOM 10 O STP 38 1.452 -2.825 57.335 0.00 4.03
ATOM 11 C STP 38 3.201 -2.650 57.558 0.00 3.70
ATOM 12 C STP 38 3.922 -2.824 56.529 0.00 3.87
ATOM 13 C STP 38 4.164 -2.073 56.557 0.00 3.45
ATOM 14 C STP 38 3.817 -2.726 56.599 0.00 3.91
ATOM 15 C STP 38 3.815 -2.712 56.602 0.00 3.91
ATOM 16 C STP 38 3.808 -2.720 56.601 0.00 3.92
ATOM 17 O STP 38 3.212 -2.825 56.175 0.00 3.98
ATOM 18 O STP 38 2.978 -3.087 55.734 0.00 4.02
ATOM 19 O STP 38 2.348 -3.142 53.219 0.00 3.99
ATOM 20 O STP 38 1.441 -2.958 56.300 0.00 4.25
ATOM 21 O STP 38 1.890 -3.659 53.508 0.00 4.46
TER
END

41
tests/reference_output/2P0R_out/pockets/pocket39_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 39:
HEADER 0 - Pocket Score : -0.0286
HEADER 1 - Drug Score : 0.0007
HEADER 2 - Number of alpha spheres : 23
HEADER 3 - Mean alpha-sphere radius : 3.8671
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4339
HEADER 5 - Mean B-factor of pocket residues : 0.6124
HEADER 6 - Hydrophobicity Score : 3.1000
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 3.8000
HEADER 9 - Pocket volume (Monte Carlo) : 289.6613
HEADER 10 -Pocket volume (convex hull) : 21.1800
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 2.0000
HEADER 13 - Number of apolar alpha sphere : 3
HEADER 14 - Proportion of apolar alpha sphere : 0.1304
ATOM 4904 O ASP B 314 16.529 23.016 63.132 0.58 6.43 O 0
ATOM 3103 O THR B 87 19.372 17.149 61.547 0.45 2.14 O 0
ATOM 3101 CA THR B 87 19.174 17.345 63.917 0.00 0.00 C 0
ATOM 4610 NH2 ARG B 277 15.594 19.205 63.155 0.00 0.00 N 0
ATOM 3104 CB THR B 87 20.666 17.812 64.182 0.00 0.00 C 0
ATOM 3128 SG CYS B 90 17.210 18.693 58.624 0.00 0.00 S 0
ATOM 3719 CB ALA B 163 21.283 18.472 58.972 0.00 0.00 C 0
ATOM 3094 CG ARG B 86 16.638 17.478 67.527 0.00 0.00 C 0
ATOM 3106 CG2 THR B 87 20.818 18.552 65.535 0.00 0.00 C 0
ATOM 4607 NE ARG B 277 15.127 19.672 65.336 0.00 0.00 N 0
ATOM 4920 OE1 GLU B 316 17.612 21.822 70.107 0.20 5.36 O 0
ATOM 4917 CB GLU B 316 15.920 23.484 67.971 0.00 0.00 C 0
ATOM 4907 OD1 ASP B 314 20.199 23.991 65.220 0.68 7.50 O 0
ATOM 4891 CD1 LEU B 312 23.717 25.794 63.419 0.00 0.00 C 0
ATOM 4896 O ASP B 313 18.290 25.931 61.054 0.00 0.00 O 0
ATOM 4902 CA ASP B 314 17.950 24.860 63.695 0.00 0.00 C 0
ATOM 4890 CG LEU B 312 22.474 26.424 64.044 0.00 0.00 C 0
ATOM 4643 O GLY B 281 16.226 23.524 60.154 0.44 7.50 O 0
ATOM 4905 CB ASP B 314 18.035 24.811 65.227 0.00 0.00 C 0
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket39_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 39:
HEADER 0 - Pocket Score : -0.0286
HEADER 1 - Drug Score : 0.0007
HEADER 2 - Number of V. Vertices : 23
HEADER 3 - Mean alpha-sphere radius : 3.8671
HEADER 4 - Mean alpha-sphere SA : 0.4339
HEADER 5 - Mean B-factor : 0.6124
HEADER 6 - Hydrophobicity Score : 3.1000
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 3.8000
HEADER 9 - Real volume (approximation) : 289.6613
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 2.0000
HEADER 12 - Number of apolar alpha sphere : 3
HEADER 13 - Proportion of apolar alpha sphere : 0.1304
ATOM 1 O STP 39 18.749 20.447 62.424 0.00 3.47
ATOM 2 O STP 39 19.235 20.676 62.445 0.00 3.64
ATOM 3 O STP 39 18.366 20.535 61.411 0.00 3.53
ATOM 4 O STP 39 20.111 21.256 61.869 0.00 4.19
ATOM 5 O STP 39 19.185 21.026 61.064 0.00 3.91
ATOM 6 O STP 39 18.213 20.583 66.835 0.00 3.55
ATOM 7 C STP 39 19.002 20.735 63.658 0.00 3.40
ATOM 8 O STP 39 18.315 21.056 66.569 0.00 3.69
ATOM 9 O STP 39 18.352 21.025 65.355 0.00 3.50
ATOM 10 O STP 39 18.324 21.089 66.518 0.00 3.69
ATOM 11 O STP 39 18.355 21.095 66.568 0.00 3.69
ATOM 12 O STP 39 19.436 21.037 63.444 0.00 3.53
ATOM 13 O STP 39 20.231 21.357 61.896 0.00 4.24
ATOM 14 C STP 39 22.988 21.407 62.842 0.00 4.48
ATOM 15 C STP 39 22.616 21.487 62.195 0.00 4.61
ATOM 16 O STP 39 20.314 22.196 61.359 0.00 4.26
ATOM 17 O STP 39 20.389 22.091 61.276 0.00 4.38
ATOM 18 O STP 39 21.122 24.069 61.862 0.00 3.48
ATOM 19 O STP 39 21.451 22.588 61.021 0.00 4.60
ATOM 20 O STP 39 19.196 21.107 60.987 0.00 3.92
ATOM 21 O STP 39 20.168 22.065 61.052 0.00 4.30
ATOM 22 O STP 39 18.000 21.449 65.775 0.00 3.41
ATOM 23 O STP 39 18.003 21.454 66.087 0.00 3.47
TER
END

66
tests/reference_output/2P0R_out/pockets/pocket3_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 3:
HEADER 0 - Pocket Score : 0.3076
HEADER 1 - Drug Score : 0.0140
HEADER 2 - Number of alpha spheres : 71
HEADER 3 - Mean alpha-sphere radius : 3.9619
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4660
HEADER 5 - Mean B-factor of pocket residues : 0.5381
HEADER 6 - Hydrophobicity Score : 25.3158
HEADER 7 - Polarity Score : 11
HEADER 8 - Amino Acid based volume Score : 4.3158
HEADER 9 - Pocket volume (Monte Carlo) : 801.5175
HEADER 10 -Pocket volume (convex hull) : 168.0013
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 14.0000
HEADER 13 - Number of apolar alpha sphere : 16
HEADER 14 - Proportion of apolar alpha sphere : 0.2254
ATOM 3734 ND1 HIS B 165 25.824 14.663 50.708 0.81 2.19 N 0
ATOM 3008 CG2 VAL B 74 25.238 11.476 49.047 0.00 0.00 C 0
ATOM 2997 O ILE B 73 24.298 10.690 45.514 0.37 5.36 O 0
ATOM 3736 CE1 HIS B 165 27.020 15.205 50.577 0.00 0.00 C 0
ATOM 3649 O ASP B 155 20.687 13.728 44.830 0.00 0.00 O 0
ATOM 3000 CG2 ILE B 73 21.629 10.622 47.251 0.00 0.00 C 0
ATOM 3731 O HIS B 165 23.254 12.112 52.333 0.62 1.07 O 0
ATOM 3665 N LEU B 157 17.181 13.651 47.729 0.55 2.19 N 0
ATOM 3670 CG LEU B 157 17.079 11.384 50.094 0.00 0.00 C 0
ATOM 3664 NH2 ARG B 156 21.438 21.111 47.819 0.00 0.00 N 0
ATOM 3737 NE2 HIS B 165 27.054 16.312 51.297 0.00 0.00 N 0
ATOM 3732 CB HIS B 165 23.638 15.094 51.917 0.00 0.00 C 0
ATOM 3659 CG ARG B 156 19.505 17.075 46.176 0.00 0.00 C 0
ATOM 3655 CA ARG B 156 18.378 14.804 45.948 0.00 0.00 C 0
ATOM 1093 NH2 ARG A 154 18.333 17.804 50.685 0.00 0.00 N 0
ATOM 3671 CD1 LEU B 157 17.493 11.401 51.571 0.00 0.00 C 0
ATOM 3765 CZ PHE B 168 21.589 9.140 51.135 0.00 0.00 C 0
ATOM 3703 CB HIS B 161 16.847 14.497 53.748 0.00 0.00 C 0
ATOM 3661 NE ARG B 156 20.352 19.249 47.022 0.00 0.00 N 0
ATOM 3733 CG HIS B 165 25.064 15.427 51.573 0.00 0.00 C 0
ATOM 3749 O GLU B 167 20.648 10.491 55.780 0.74 1.07 O 0
ATOM 3729 CA HIS B 165 23.442 14.298 53.239 0.00 0.00 C 0
ATOM 3723 O ASP B 164 22.768 13.672 55.837 0.00 0.00 O 0
ATOM 3718 O ALA B 163 23.028 17.937 56.383 0.00 0.00 O 0
ATOM 3716 CA ALA B 163 21.053 17.633 57.714 0.00 0.00 C 0
ATOM 1090 NE ARG A 154 17.020 19.651 51.040 0.47 2.19 N 0
ATOM 3708 NE2 HIS B 161 16.170 18.104 53.754 0.79 2.19 N 0
ATOM 3706 CD2 HIS B 161 17.083 17.082 53.816 0.00 0.00 C 0
ATOM 3128 SG CYS B 90 17.210 18.693 58.624 0.00 0.00 S 0
ATOM 3669 CB LEU B 157 16.258 12.648 49.804 0.00 0.00 C 0
ATOM 1080 CE1 PHE A 153 12.506 22.724 52.407 0.00 0.00 C 0
ATOM 3132 O GLN B 91 12.002 18.926 54.715 0.00 0.00 O 0
ATOM 4629 O TRP B 280 13.400 21.678 58.236 0.47 4.29 O 0
ATOM 3735 CD2 HIS B 165 25.842 16.481 51.921 0.00 0.00 C 0
ATOM 3127 CB CYS B 90 15.835 18.457 57.569 0.00 0.00 C 0
ATOM 4643 O GLY B 281 16.226 23.524 60.154 0.44 7.50 O 0
ATOM 4651 OE1 GLN B 282 14.736 25.106 55.785 0.00 0.00 O 0
ATOM 3712 O SER B 162 19.816 15.854 55.881 0.69 3.21 O 0
ATOM 3709 N SER B 162 18.256 13.740 56.606 0.00 0.00 N 0
ATOM 1086 O ARG A 154 19.034 23.933 48.988 0.00 0.00 O 0
ATOM 1101 OD2 ASP A 155 21.258 25.877 51.114 0.00 0.00 O 0
ATOM 1087 CB ARG A 154 16.943 22.487 50.267 0.00 0.00 C 0
ATOM 1084 CA ARG A 154 17.114 23.994 50.463 0.00 0.00 C 0
ATOM 1088 CG ARG A 154 15.993 21.884 51.307 0.00 0.00 C 0
TER
END

93
tests/reference_output/2P0R_out/pockets/pocket3_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 3:
HEADER 0 - Pocket Score : 0.3076
HEADER 1 - Drug Score : 0.0140
HEADER 2 - Number of V. Vertices : 71
HEADER 3 - Mean alpha-sphere radius : 3.9619
HEADER 4 - Mean alpha-sphere SA : 0.4660
HEADER 5 - Mean B-factor : 0.5381
HEADER 6 - Hydrophobicity Score : 25.3158
HEADER 7 - Polarity Score : 11
HEADER 8 - Volume Score : 4.3158
HEADER 9 - Real volume (approximation) : 801.5175
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 16
HEADER 13 - Proportion of apolar alpha sphere : 0.2254
ATOM 1 O STP 3 25.914 14.961 46.113 0.00 4.61
ATOM 2 O STP 3 24.623 15.027 46.442 0.00 4.45
ATOM 3 O STP 3 23.346 13.654 47.087 0.00 3.49
ATOM 4 O STP 3 20.476 13.338 49.842 0.00 3.93
ATOM 5 O STP 3 24.738 17.937 47.695 0.00 4.58
ATOM 6 C STP 3 22.346 13.343 49.243 0.00 3.45
ATOM 7 O STP 3 22.861 14.505 48.064 0.00 3.97
ATOM 8 C STP 3 22.640 14.304 48.195 0.00 3.93
ATOM 9 O STP 3 22.931 15.458 47.852 0.00 4.14
ATOM 10 O STP 3 20.656 13.624 49.701 0.00 4.00
ATOM 11 C STP 3 21.266 14.519 48.726 0.00 4.02
ATOM 12 C STP 3 20.758 14.727 49.164 0.00 4.00
ATOM 13 C STP 3 21.208 14.331 48.787 0.00 4.04
ATOM 14 C STP 3 20.985 14.220 48.988 0.00 4.05
ATOM 15 O STP 3 20.642 14.865 49.295 0.00 3.99
ATOM 16 C STP 3 20.480 13.077 49.918 0.00 3.80
ATOM 17 C STP 3 20.546 12.329 50.116 0.00 3.51
ATOM 18 O STP 3 20.435 13.428 49.926 0.00 3.93
ATOM 19 O STP 3 20.377 13.716 50.100 0.00 3.98
ATOM 20 C STP 3 19.900 14.384 51.430 0.00 3.84
ATOM 21 O STP 3 20.053 14.224 50.424 0.00 3.98
ATOM 22 O STP 3 22.135 18.234 50.277 0.00 3.85
ATOM 23 O STP 3 21.498 16.519 49.250 0.00 3.70
ATOM 24 O STP 3 24.749 17.878 47.547 0.00 4.64
ATOM 25 O STP 3 24.539 17.871 47.849 0.00 4.48
ATOM 26 O STP 3 23.145 18.015 49.413 0.00 3.88
ATOM 27 O STP 3 23.181 16.357 47.982 0.00 4.16
ATOM 28 O STP 3 23.186 16.368 47.988 0.00 4.16
ATOM 29 O STP 3 20.025 13.018 53.408 0.00 3.52
ATOM 30 C STP 3 20.144 13.959 51.631 0.00 3.68
ATOM 31 C STP 3 20.057 13.525 52.697 0.00 3.51
ATOM 32 C STP 3 20.003 14.183 51.745 0.00 3.75
ATOM 33 O STP 3 20.161 13.153 53.574 0.00 3.49
ATOM 34 O STP 3 20.111 13.169 53.544 0.00 3.53
ATOM 35 O STP 3 20.114 13.184 53.569 0.00 3.53
ATOM 36 C STP 3 20.077 15.140 52.332 0.00 3.59
ATOM 37 O STP 3 19.875 20.811 54.526 0.00 4.65
ATOM 38 O STP 3 19.886 20.547 54.482 0.00 4.51
ATOM 39 C STP 3 18.954 19.779 55.538 0.00 3.71
ATOM 40 O STP 3 20.242 19.977 53.846 0.00 4.29
ATOM 41 O STP 3 19.917 20.570 54.402 0.00 4.53
ATOM 42 O STP 3 19.417 14.323 50.533 0.00 3.65
ATOM 43 C STP 3 18.870 14.461 51.013 0.00 3.40
ATOM 44 O STP 3 14.781 21.290 54.878 0.00 3.65
ATOM 45 O STP 3 24.691 17.943 47.778 0.00 4.54
ATOM 46 O STP 3 24.567 17.893 47.855 0.00 4.49
ATOM 47 C STP 3 23.174 18.282 49.791 0.00 3.86
ATOM 48 O STP 3 22.386 19.528 52.042 0.00 4.61
ATOM 49 O STP 3 22.386 19.569 52.089 0.00 4.64
ATOM 50 O STP 3 22.379 19.538 52.095 0.00 4.62
ATOM 51 O STP 3 16.744 21.846 57.076 0.00 3.54
ATOM 52 O STP 3 15.832 21.515 55.347 0.00 3.78
ATOM 53 O STP 3 16.893 22.044 56.666 0.00 3.85
ATOM 54 O STP 3 17.946 21.905 55.497 0.00 4.54
ATOM 55 O STP 3 17.063 22.058 56.613 0.00 3.92
ATOM 56 O STP 3 20.054 19.405 54.471 0.00 3.83
ATOM 57 O STP 3 20.115 13.217 53.577 0.00 3.51
ATOM 58 O STP 3 20.082 15.179 52.376 0.00 3.58
ATOM 59 O STP 3 21.295 17.840 53.029 0.00 3.78
ATOM 60 O STP 3 20.448 18.984 53.700 0.00 3.87
ATOM 61 O STP 3 20.106 15.221 52.385 0.00 3.56
ATOM 62 O STP 3 20.042 13.183 53.702 0.00 3.45
ATOM 63 O STP 3 20.098 13.193 53.616 0.00 3.51
ATOM 64 O STP 3 20.952 21.515 52.307 0.00 4.53
ATOM 65 O STP 3 20.365 21.375 51.439 0.00 3.78
ATOM 66 O STP 3 20.760 21.645 52.389 0.00 4.45
ATOM 67 O STP 3 19.989 22.657 52.272 0.00 3.65
ATOM 68 O STP 3 14.998 21.461 54.875 0.00 3.73
ATOM 69 O STP 3 15.099 21.491 54.914 0.00 3.74
ATOM 70 O STP 3 15.010 21.502 54.881 0.00 3.73
ATOM 71 O STP 3 18.195 21.973 55.435 0.00 4.68
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket40_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 40:
HEADER 0 - Pocket Score : -0.0299
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 4.0333
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5431
HEADER 5 - Mean B-factor of pocket residues : 0.7315
HEADER 6 - Hydrophobicity Score : 13.8571
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.4286
HEADER 9 - Pocket volume (Monte Carlo) : 265.3010
HEADER 10 -Pocket volume (convex hull) : 10.1933
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 5.0000
HEADER 13 - Number of apolar alpha sphere : 6
HEADER 14 - Proportion of apolar alpha sphere : 0.3529
ATOM 3922 CD LYS B 188 -1.622 15.955 51.452 0.00 0.00 C 0
ATOM 2850 CE1 PHE B 56 2.378 12.753 46.755 0.00 0.00 C 0
ATOM 3157 CD1 LEU B 94 3.656 13.994 51.957 0.00 0.00 C 0
ATOM 3899 CG GLU B 185 -1.228 11.605 49.092 0.00 0.00 C 0
ATOM 3920 CB LYS B 188 -0.327 14.528 53.052 0.00 0.00 C 0
ATOM 2868 O SER B 58 -2.600 12.325 43.922 0.32 8.57 O 0
ATOM 3902 OE2 GLU B 185 -3.259 12.131 47.991 0.33 4.29 O 0
ATOM 3900 CD GLU B 185 -2.159 11.549 47.897 0.00 0.00 C 0
ATOM 2848 CD1 PHE B 56 1.475 11.829 46.324 0.00 0.00 C 0
ATOM 3924 NZ LYS B 188 -3.354 16.996 49.960 0.06 9.84 N 0
ATOM 354 NE2 GLN A 62 1.217 20.100 50.698 0.46 9.84 N 0
ATOM 3923 CE LYS B 188 -2.528 17.163 51.213 0.00 0.00 C 0
ATOM 353 OE1 GLN A 62 1.389 18.286 52.065 0.59 2.14 O 0
ATOM 3145 O GLU B 93 6.194 16.566 50.007 0.00 0.00 O 0
ATOM 2852 CZ PHE B 56 3.514 12.979 46.047 0.00 0.00 C 0
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket40_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 40:
HEADER 0 - Pocket Score : -0.0299
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 4.0333
HEADER 4 - Mean alpha-sphere SA : 0.5431
HEADER 5 - Mean B-factor : 0.7315
HEADER 6 - Hydrophobicity Score : 13.8571
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.4286
HEADER 9 - Real volume (approximation) : 265.3010
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 5.0000
HEADER 12 - Number of apolar alpha sphere : 6
HEADER 13 - Proportion of apolar alpha sphere : 0.3529
ATOM 1 C STP 40 0.984 14.351 49.622 0.00 3.57
ATOM 2 C STP 40 0.923 14.238 49.821 0.00 3.48
ATOM 3 O STP 40 -0.972 15.369 46.423 0.00 4.26
ATOM 4 C STP 40 -0.927 15.155 46.377 0.00 4.10
ATOM 5 O STP 40 -1.000 15.638 46.432 0.00 4.45
ATOM 6 O STP 40 -0.884 15.463 46.871 0.00 4.24
ATOM 7 O STP 40 0.519 16.883 47.500 0.00 4.59
ATOM 8 O STP 40 -0.095 17.514 48.653 0.00 3.55
ATOM 9 O STP 40 -1.004 15.087 47.793 0.00 3.72
ATOM 10 O STP 40 -1.273 14.915 48.206 0.00 3.43
ATOM 11 C STP 40 -0.667 15.264 47.522 0.00 4.02
ATOM 12 C STP 40 -0.583 15.275 47.657 0.00 3.99
ATOM 13 O STP 40 0.994 16.659 48.057 0.00 4.34
ATOM 14 C STP 40 1.523 15.683 49.172 0.00 3.89
ATOM 15 O STP 40 2.332 16.835 48.123 0.00 4.31
ATOM 16 O STP 40 2.574 17.349 47.236 0.00 4.63
ATOM 17 O STP 40 2.398 16.154 48.845 0.00 3.99
TER
END

37
tests/reference_output/2P0R_out/pockets/pocket41_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 41:
HEADER 0 - Pocket Score : -0.0301
HEADER 1 - Drug Score : 0.0144
HEADER 2 - Number of alpha spheres : 20
HEADER 3 - Mean alpha-sphere radius : 3.8940
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5921
HEADER 5 - Mean B-factor of pocket residues : 0.4989
HEADER 6 - Hydrophobicity Score : 51.0000
HEADER 7 - Polarity Score : 2
HEADER 8 - Amino Acid based volume Score : 3.8571
HEADER 9 - Pocket volume (Monte Carlo) : 196.9563
HEADER 10 -Pocket volume (convex hull) : 3.0211
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 14.0000
HEADER 13 - Number of apolar alpha sphere : 15
HEADER 14 - Proportion of apolar alpha sphere : 0.7500
ATOM 789 CG GLN A 119 17.624 44.402 23.260 0.00 0.00 C 0
ATOM 772 O ILE A 117 14.273 40.414 25.433 0.00 0.00 O 0
ATOM 750 CB ALA A 114 14.421 40.113 20.856 0.00 0.00 C 0
ATOM 785 CA GLN A 119 17.329 43.603 25.747 0.00 0.00 C 0
ATOM 775 CG2 ILE A 117 14.602 38.509 27.709 0.00 0.00 C 0
ATOM 773 CB ILE A 117 13.463 38.179 26.731 0.00 0.00 C 0
ATOM 508 CD1 ILE A 80 18.967 36.767 27.446 0.00 0.00 C 0
ATOM 776 CD1 ILE A 117 13.591 35.761 27.454 0.00 0.00 C 0
ATOM 745 CD2 LEU A 113 15.179 33.783 23.287 0.00 0.00 C 0
ATOM 747 CA ALA A 114 13.578 39.416 21.936 0.00 0.00 C 0
ATOM 718 O GLN A 110 15.101 36.846 19.510 0.00 0.00 O 0
ATOM 743 CG LEU A 113 13.912 34.591 23.361 0.00 0.00 C 0
ATOM 741 O LEU A 113 12.236 37.550 23.488 0.00 0.00 O 0
ATOM 746 N ALA A 114 13.228 38.025 21.542 0.00 0.00 N 0
ATOM 529 CB ALA A 84 17.605 33.126 25.849 0.00 0.00 C 0
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket41_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 41:
HEADER 0 - Pocket Score : -0.0301
HEADER 1 - Drug Score : 0.0144
HEADER 2 - Number of V. Vertices : 20
HEADER 3 - Mean alpha-sphere radius : 3.8940
HEADER 4 - Mean alpha-sphere SA : 0.5921
HEADER 5 - Mean B-factor : 0.4989
HEADER 6 - Hydrophobicity Score : 51.0000
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 3.8571
HEADER 9 - Real volume (approximation) : 196.9563
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 14.0000
HEADER 12 - Number of apolar alpha sphere : 15
HEADER 13 - Proportion of apolar alpha sphere : 0.7500
ATOM 1 C STP 41 18.173 39.962 23.288 0.00 4.47
ATOM 2 C STP 41 16.537 37.468 24.599 0.00 3.81
ATOM 3 C STP 41 16.221 36.554 25.224 0.00 3.54
ATOM 4 C STP 41 16.219 36.568 25.273 0.00 3.51
ATOM 5 C STP 41 17.537 37.648 23.242 0.00 4.53
ATOM 6 C STP 41 17.770 37.892 23.130 0.00 4.62
ATOM 7 C STP 41 17.031 37.620 23.722 0.00 4.28
ATOM 8 C STP 41 17.729 38.330 23.381 0.00 4.53
ATOM 9 C STP 41 16.651 37.406 24.222 0.00 4.02
ATOM 10 C STP 41 16.345 36.865 24.889 0.00 3.66
ATOM 11 C STP 41 16.534 37.351 24.396 0.00 3.95
ATOM 12 O STP 41 15.660 37.505 24.116 0.00 3.48
ATOM 13 O STP 41 15.714 37.541 24.007 0.00 3.52
ATOM 14 C STP 41 16.719 37.551 23.804 0.00 4.10
ATOM 15 C STP 41 16.159 36.545 25.205 0.00 3.50
ATOM 16 O STP 41 15.676 37.522 23.951 0.00 3.47
ATOM 17 O STP 41 16.951 37.445 23.089 0.00 4.07
ATOM 18 O STP 41 16.315 37.014 22.753 0.00 3.47
ATOM 19 C STP 41 16.621 37.433 23.427 0.00 3.93
ATOM 20 C STP 41 16.279 36.248 25.392 0.00 3.42
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket42_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 42:
HEADER 0 - Pocket Score : -0.0333
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of alpha spheres : 23
HEADER 3 - Mean alpha-sphere radius : 3.9367
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6360
HEADER 5 - Mean B-factor of pocket residues : 0.6310
HEADER 6 - Hydrophobicity Score : -1.6667
HEADER 7 - Polarity Score : 4
HEADER 8 - Amino Acid based volume Score : 4.8333
HEADER 9 - Pocket volume (Monte Carlo) : 285.5350
HEADER 10 -Pocket volume (convex hull) : 9.0630
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 6.0000
HEADER 13 - Number of apolar alpha sphere : 7
HEADER 14 - Proportion of apolar alpha sphere : 0.3043
ATOM 2204 OE2 GLU A 295 15.495 1.877 13.893 0.57 4.29 O 0
ATOM 2193 CB PRO A 294 20.081 -0.301 15.803 0.00 0.00 C 0
ATOM 2194 CG PRO A 294 18.698 -0.318 16.393 0.00 0.00 C 0
ATOM 1971 NH2 ARG A 267 16.346 -2.169 9.237 0.00 0.00 N 0
ATOM 2192 O PRO A 294 21.775 2.174 14.379 0.00 0.00 O 0
ATOM 2235 OG SER A 298 22.240 2.853 9.524 0.79 1.07 O 0
ATOM 2234 CB SER A 298 23.612 2.533 9.315 0.00 0.00 C 0
ATOM 2229 NH2 ARG A 297 23.778 -2.292 14.643 0.00 0.00 N 0
ATOM 2223 CB ARG A 297 25.284 1.998 14.258 0.00 0.00 C 0
ATOM 2222 O ARG A 297 26.661 3.242 11.771 0.00 0.00 O 0
ATOM 2196 N GLU A 295 19.589 2.565 14.562 0.00 0.00 N 0
ATOM 2202 CD GLU A 295 16.442 2.629 14.145 0.00 0.00 C 0
ATOM 2230 N SER A 298 24.454 3.499 11.410 0.00 0.00 N 0
ATOM 2226 NE ARG A 297 24.923 -0.466 15.427 0.47 3.28 N 0
ATOM 1960 CZ PHE A 266 17.672 1.906 9.666 0.00 0.00 C 0
ATOM 2191 C PRO A 294 20.714 1.981 14.943 0.00 0.00 C 0
ATOM 1958 CE1 PHE A 266 18.809 2.643 9.401 0.00 0.00 C 0
ATOM 1970 NH1 ARG A 267 17.745 -2.885 7.562 0.00 0.00 N 0
ATOM 2197 CA GLU A 295 19.518 3.390 13.342 0.00 0.00 C 0
ATOM 2221 C ARG A 297 25.524 3.400 12.202 0.00 0.00 C 0
TER
END

45
tests/reference_output/2P0R_out/pockets/pocket42_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 42:
HEADER 0 - Pocket Score : -0.0333
HEADER 1 - Drug Score : 0.0004
HEADER 2 - Number of V. Vertices : 23
HEADER 3 - Mean alpha-sphere radius : 3.9367
HEADER 4 - Mean alpha-sphere SA : 0.6360
HEADER 5 - Mean B-factor : 0.6310
HEADER 6 - Hydrophobicity Score : -1.6667
HEADER 7 - Polarity Score : 4
HEADER 8 - Volume Score : 4.8333
HEADER 9 - Real volume (approximation) : 285.5350
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 6.0000
HEADER 12 - Number of apolar alpha sphere : 7
HEADER 13 - Proportion of apolar alpha sphere : 0.3043
ATOM 1 O STP 42 17.907 -0.926 12.606 0.00 3.92
ATOM 2 O STP 42 22.554 -0.331 11.606 0.00 3.82
ATOM 3 O STP 42 20.792 -1.137 11.324 0.00 4.61
ATOM 4 O STP 42 23.344 0.042 11.919 0.00 3.61
ATOM 5 O STP 42 25.570 -0.815 11.074 0.00 4.26
ATOM 6 O STP 42 18.147 -0.129 12.939 0.00 3.46
ATOM 7 O STP 42 23.353 0.202 11.934 0.00 3.52
ATOM 8 O STP 42 26.343 -1.059 11.379 0.00 4.33
ATOM 9 O STP 42 18.194 -0.073 12.596 0.00 3.57
ATOM 10 O STP 42 18.020 -0.782 12.501 0.00 3.92
ATOM 11 O STP 42 18.223 -0.259 12.609 0.00 3.70
ATOM 12 C STP 42 19.770 -0.256 12.003 0.00 3.81
ATOM 13 O STP 42 20.734 -1.246 10.441 0.00 4.46
ATOM 14 O STP 42 20.749 -1.193 11.282 0.00 4.66
ATOM 15 C STP 42 20.171 -0.453 11.775 0.00 4.03
ATOM 16 O STP 42 20.675 -0.826 11.357 0.00 4.40
ATOM 17 O STP 42 20.730 -1.095 11.324 0.00 4.59
ATOM 18 C STP 42 20.170 0.093 11.745 0.00 3.72
ATOM 19 O STP 42 20.575 0.687 11.559 0.00 3.41
ATOM 20 C STP 42 20.102 0.021 11.808 0.00 3.75
ATOM 21 C STP 42 19.928 -0.012 11.908 0.00 3.71
ATOM 22 C STP 42 25.311 -0.225 11.225 0.00 3.76
ATOM 23 C STP 42 25.006 0.017 11.355 0.00 3.53
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket43_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 43:
HEADER 0 - Pocket Score : -0.0337
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of alpha spheres : 17
HEADER 3 - Mean alpha-sphere radius : 3.8360
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3811
HEADER 5 - Mean B-factor of pocket residues : 0.5064
HEADER 6 - Hydrophobicity Score : -3.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Amino Acid based volume Score : 4.0000
HEADER 9 - Pocket volume (Monte Carlo) : 265.0804
HEADER 10 -Pocket volume (convex hull) : 13.0741
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 0.0000
HEADER 13 - Number of apolar alpha sphere : 0
HEADER 14 - Proportion of apolar alpha sphere : 0.0000
ATOM 3505 CD2 HIS B 138 -4.579 0.447 67.371 0.00 0.00 C 0
ATOM 3989 OD1 ASP B 198 0.761 3.818 66.207 0.42 3.21 O 0
ATOM 3507 NE2 HIS B 138 -4.774 0.974 66.117 0.42 9.84 N 0
ATOM 3981 OE1 GLU B 197 -2.251 6.273 70.742 0.69 5.36 O 0
ATOM 3957 CG GLU B 194 -2.291 7.349 65.168 0.00 0.00 C 0
ATOM 3960 OE2 GLU B 194 -3.153 6.565 63.073 0.00 0.00 O 0
ATOM 3499 CA HIS B 138 -2.444 -1.374 69.090 0.00 0.00 C 0
ATOM 3501 O HIS B 138 -2.534 -2.119 71.350 0.00 0.00 O 0
ATOM 3483 NE1 TRP B 136 0.470 -0.102 71.256 0.30 7.66 N 0
ATOM 3496 OE1 GLN B 137 0.618 1.472 64.033 0.47 5.36 O 0
ATOM 3506 CE1 HIS B 138 -4.339 0.113 65.214 0.00 0.00 C 0
ATOM 3497 NE2 GLN B 137 -0.618 0.150 62.689 0.00 0.00 N 0
ATOM 3498 N HIS B 138 -1.278 -1.054 68.272 0.44 3.28 N 0
ATOM 3481 CD1 TRP B 136 1.296 0.573 70.394 0.00 0.00 C 0
ATOM 3958 CD GLU B 194 -3.256 7.438 63.985 0.00 0.00 C 0
ATOM 3978 CB GLU B 197 0.538 5.923 70.554 0.00 0.00 C 0
ATOM 4016 O GLY B 202 0.473 4.749 74.689 0.63 6.43 O 0
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket43_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 43:
HEADER 0 - Pocket Score : -0.0337
HEADER 1 - Drug Score : 0.0001
HEADER 2 - Number of V. Vertices : 17
HEADER 3 - Mean alpha-sphere radius : 3.8360
HEADER 4 - Mean alpha-sphere SA : 0.3811
HEADER 5 - Mean B-factor : 0.5064
HEADER 6 - Hydrophobicity Score : -3.1429
HEADER 7 - Polarity Score : 6
HEADER 8 - Volume Score : 4.0000
HEADER 9 - Real volume (approximation) : 265.0804
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 0.0000
HEADER 12 - Number of apolar alpha sphere : 0
HEADER 13 - Proportion of apolar alpha sphere : 0.0000
ATOM 1 O STP 43 -2.780 3.851 67.769 0.00 3.87
ATOM 2 O STP 43 -2.959 4.208 67.457 0.00 3.94
ATOM 3 O STP 43 -2.709 3.790 65.300 0.00 3.59
ATOM 4 O STP 43 -3.870 2.156 71.451 0.00 4.48
ATOM 5 O STP 43 -3.206 2.135 71.471 0.00 4.31
ATOM 6 O STP 43 -2.687 2.993 63.686 0.00 3.65
ATOM 7 O STP 43 -2.617 3.129 64.135 0.00 3.64
ATOM 8 O STP 43 -2.461 3.330 64.588 0.00 3.64
ATOM 9 O STP 43 -2.066 2.484 69.760 0.00 3.92
ATOM 10 O STP 43 -2.099 2.472 69.784 0.00 3.92
ATOM 11 O STP 43 -2.168 2.493 69.694 0.00 3.92
ATOM 12 O STP 43 -1.685 2.762 69.086 0.00 3.92
ATOM 13 O STP 43 -1.841 2.779 68.973 0.00 3.94
ATOM 14 O STP 43 -4.466 4.540 65.743 0.00 3.60
ATOM 15 O STP 43 -1.347 2.965 69.201 0.00 3.76
ATOM 16 O STP 43 -1.237 2.930 70.904 0.00 3.50
ATOM 17 O STP 43 -1.151 3.051 71.947 0.00 3.61
TER
END

43
tests/reference_output/2P0R_out/pockets/pocket44_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 44:
HEADER 0 - Pocket Score : -0.0681
HEADER 1 - Drug Score : 0.0072
HEADER 2 - Number of alpha spheres : 24
HEADER 3 - Mean alpha-sphere radius : 3.9045
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5727
HEADER 5 - Mean B-factor of pocket residues : 0.6565
HEADER 6 - Hydrophobicity Score : 34.5556
HEADER 7 - Polarity Score : 2
HEADER 8 - Amino Acid based volume Score : 3.4444
HEADER 9 - Pocket volume (Monte Carlo) : 258.7543
HEADER 10 -Pocket volume (convex hull) : 16.6513
HEADER 11 - Charge Score : 0
HEADER 12 - Local hydrophobic density Score : 12.0000
HEADER 13 - Number of apolar alpha sphere : 13
HEADER 14 - Proportion of apolar alpha sphere : 0.5417
ATOM 3337 CA GLN B 119 20.575 -2.309 66.372 0.00 0.00 C 0
ATOM 3324 O ILE B 117 17.010 0.211 66.552 0.63 4.29 O 0
ATOM 3341 CG GLN B 119 21.755 -2.404 68.643 0.00 0.00 C 0
ATOM 3339 O GLN B 119 22.499 -1.306 65.311 0.37 6.43 O 0
ATOM 3297 CD2 LEU B 113 17.347 7.050 68.342 0.00 0.00 C 0
ATOM 3325 CB ILE B 117 16.158 2.415 64.907 0.00 0.00 C 0
ATOM 3328 CD1 ILE B 117 15.975 4.938 64.362 0.00 0.00 C 0
ATOM 3060 CD1 ILE B 80 21.497 4.332 63.833 0.00 0.00 C 0
ATOM 3332 O PRO B 118 18.874 -1.185 64.328 0.67 1.07 O 0
ATOM 3299 CA ALA B 114 16.434 1.484 69.887 0.00 0.00 C 0
ATOM 3302 CB ALA B 114 17.423 0.982 70.940 0.00 0.00 C 0
ATOM 3274 OE1 GLN B 110 20.428 6.754 70.794 0.00 0.00 O 0
ATOM 3081 CB ALA B 84 19.716 7.972 65.671 0.00 0.00 C 0
ATOM 3059 CG2 ILE B 80 23.371 6.960 63.858 0.00 0.00 C 0
ATOM 3077 N ALA B 84 21.810 9.092 66.208 0.71 2.19 N 0
ATOM 3074 CA GLY B 83 24.171 9.454 66.553 0.00 0.00 C 0
ATOM 3327 CG2 ILE B 117 17.072 2.268 63.668 0.00 0.00 C 0
ATOM 3295 CG LEU B 113 16.049 6.222 68.291 0.00 0.00 C 0
ATOM 3293 O LEU B 113 14.823 3.087 68.308 0.00 0.00 O 0
ATOM 3298 N ALA B 114 15.911 2.818 70.247 0.00 0.00 N 0
ATOM 3270 O GLN B 110 17.330 4.257 72.401 0.81 3.21 O 0
TER
END

46
tests/reference_output/2P0R_out/pockets/pocket44_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 44:
HEADER 0 - Pocket Score : -0.0681
HEADER 1 - Drug Score : 0.0072
HEADER 2 - Number of V. Vertices : 24
HEADER 3 - Mean alpha-sphere radius : 3.9045
HEADER 4 - Mean alpha-sphere SA : 0.5727
HEADER 5 - Mean B-factor : 0.6565
HEADER 6 - Hydrophobicity Score : 34.5556
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 3.4444
HEADER 9 - Real volume (approximation) : 258.7543
HEADER 10 - Charge Score : 0
HEADER 11 - Local hydrophobic density Score : 12.0000
HEADER 12 - Number of apolar alpha sphere : 13
HEADER 13 - Proportion of apolar alpha sphere : 0.5417
ATOM 1 O STP 44 20.815 1.712 67.860 0.00 4.29
ATOM 2 C STP 44 18.926 4.282 66.480 0.00 3.69
ATOM 3 C STP 44 19.351 3.560 67.307 0.00 4.16
ATOM 4 O STP 44 20.330 1.128 66.427 0.00 3.45
ATOM 5 O STP 44 20.417 1.651 66.172 0.00 3.72
ATOM 6 C STP 44 18.781 3.524 67.554 0.00 3.89
ATOM 7 C STP 44 20.340 3.061 68.081 0.00 4.58
ATOM 8 C STP 44 20.339 2.965 68.036 0.00 4.57
ATOM 9 C STP 44 19.895 3.433 67.884 0.00 4.45
ATOM 10 C STP 44 19.753 3.422 67.761 0.00 4.39
ATOM 11 C STP 44 18.940 4.534 66.341 0.00 3.59
ATOM 12 C STP 44 20.276 4.581 67.543 0.00 3.91
ATOM 13 O STP 44 23.358 5.425 67.902 0.00 4.33
ATOM 14 O STP 44 22.868 5.300 67.691 0.00 4.21
ATOM 15 O STP 44 22.011 5.448 67.508 0.00 3.87
ATOM 16 C STP 44 19.411 2.826 66.292 0.00 3.56
ATOM 17 O STP 44 19.892 1.850 65.607 0.00 3.45
ATOM 18 C STP 44 18.704 3.538 67.561 0.00 3.85
ATOM 19 C STP 44 18.342 3.514 67.576 0.00 3.62
ATOM 20 O STP 44 18.206 3.568 67.770 0.00 3.46
ATOM 21 C STP 44 18.604 3.669 67.974 0.00 3.63
ATOM 22 O STP 44 19.289 3.644 69.495 0.00 3.56
ATOM 23 O STP 44 19.346 3.609 69.276 0.00 3.66
ATOM 24 O STP 44 19.295 3.751 68.675 0.00 3.85
TER
END

52
tests/reference_output/2P0R_out/pockets/pocket4_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 0.2361
HEADER 1 - Drug Score : 0.0005
HEADER 2 - Number of alpha spheres : 46
HEADER 3 - Mean alpha-sphere radius : 4.0703
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5868
HEADER 5 - Mean B-factor of pocket residues : 0.4658
HEADER 6 - Hydrophobicity Score : 35.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Amino Acid based volume Score : 5.5000
HEADER 9 - Pocket volume (Monte Carlo) : 273.4781
HEADER 10 -Pocket volume (convex hull) : 25.0241
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.0435
ATOM 1122 CA VAL A 158 11.831 24.587 43.072 0.00 0.00 C 0
ATOM 1124 O VAL A 158 10.750 23.420 41.280 0.53 2.14 O 0
ATOM 1116 O LEU A 157 14.568 24.407 42.661 0.00 0.00 O 0
ATOM 597 OE1 GLU A 93 10.157 20.247 44.339 0.67 3.21 O 0
ATOM 3627 O PHE B 153 15.953 15.843 43.046 0.36 4.29 O 0
ATOM 3644 NH1 ARG B 154 15.794 22.293 40.682 0.75 2.19 N 0
ATOM 1111 NH1 ARG A 156 19.141 19.508 43.204 0.56 1.09 N 0
ATOM 3641 CD ARG B 154 15.740 19.498 40.022 0.00 0.00 C 0
ATOM 3632 CE1 PHE B 153 12.479 18.181 40.161 0.00 0.00 C 0
ATOM 1108 CD ARG A 156 18.942 22.183 44.254 0.00 0.00 C 0
ATOM 3630 CD1 PHE B 153 12.617 17.295 41.220 0.00 0.00 C 0
ATOM 3668 O LEU B 157 15.231 15.363 48.693 0.58 3.21 O 0
ATOM 3679 CG2 VAL B 158 11.897 14.752 45.695 0.00 0.00 C 0
ATOM 3657 O ARG B 156 16.116 14.107 45.804 0.00 0.00 O 0
ATOM 3660 CD ARG B 156 19.193 18.493 46.564 0.00 0.00 C 0
ATOM 3658 CB ARG B 156 18.220 16.308 46.104 0.00 0.00 C 0
ATOM 1092 NH1 ARG A 154 16.063 17.580 50.540 0.56 2.19 N 0
ATOM 1090 NE ARG A 154 17.020 19.651 51.040 0.47 2.19 N 0
ATOM 1091 CZ ARG A 154 17.129 18.349 50.750 0.00 0.00 C 0
ATOM 1081 CE2 PHE A 153 12.107 21.126 50.617 0.00 0.00 C 0
ATOM 1079 CD2 PHE A 153 12.228 22.163 49.681 0.00 0.00 C 0
ATOM 1089 CD ARG A 154 15.765 20.389 51.128 0.00 0.00 C 0
ATOM 1127 CG2 VAL A 158 11.604 24.373 45.558 0.00 0.00 C 0
ATOM 1075 O PHE A 153 15.460 23.984 48.179 0.45 3.21 O 0
ATOM 3150 OE2 GLU B 93 10.240 18.194 46.454 0.00 0.00 O 0
ATOM 3674 CA VAL B 158 12.559 14.717 48.100 0.00 0.00 C 0
ATOM 3663 NH1 ARG B 156 19.181 21.212 47.432 0.75 1.09 N 0
ATOM 1087 CB ARG A 154 16.943 22.487 50.267 0.00 0.00 C 0
ATOM 3676 O VAL B 158 11.464 15.964 49.852 0.67 2.14 O 0
ATOM 1106 CB ARG A 156 17.625 24.145 44.996 0.00 0.00 C 0
TER
END

68
tests/reference_output/2P0R_out/pockets/pocket4_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 4:
HEADER 0 - Pocket Score : 0.2361
HEADER 1 - Drug Score : 0.0005
HEADER 2 - Number of V. Vertices : 46
HEADER 3 - Mean alpha-sphere radius : 4.0703
HEADER 4 - Mean alpha-sphere SA : 0.5868
HEADER 5 - Mean B-factor : 0.4658
HEADER 6 - Hydrophobicity Score : 35.6667
HEADER 7 - Polarity Score : 3
HEADER 8 - Volume Score : 5.5000
HEADER 9 - Real volume (approximation) : 273.4781
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.0435
ATOM 1 O STP 4 12.993 21.396 42.848 0.00 3.40
ATOM 2 O STP 4 14.763 20.034 44.575 0.00 4.62
ATOM 3 O STP 4 14.855 19.963 44.375 0.00 4.47
ATOM 4 O STP 4 14.668 19.964 44.389 0.00 4.52
ATOM 5 O STP 4 13.104 21.207 42.674 0.00 3.52
ATOM 6 O STP 4 12.999 20.910 42.345 0.00 3.53
ATOM 7 O STP 4 14.787 20.156 44.679 0.00 4.64
ATOM 8 O STP 4 14.762 20.268 44.704 0.00 4.62
ATOM 9 O STP 4 14.550 19.847 44.256 0.00 4.41
ATOM 10 O STP 4 14.051 20.173 43.554 0.00 3.97
ATOM 11 O STP 4 13.486 20.455 42.841 0.00 3.66
ATOM 12 C STP 4 13.605 20.370 42.755 0.00 3.58
ATOM 13 O STP 4 14.409 17.076 45.843 0.00 3.42
ATOM 14 O STP 4 16.084 18.872 44.893 0.00 3.55
ATOM 15 O STP 4 15.984 19.637 47.626 0.00 3.57
ATOM 16 O STP 4 15.508 18.678 47.030 0.00 3.72
ATOM 17 C STP 4 14.077 19.401 47.911 0.00 3.77
ATOM 18 O STP 4 13.721 20.969 46.114 0.00 4.05
ATOM 19 O STP 4 14.712 20.516 45.187 0.00 4.64
ATOM 20 O STP 4 14.283 21.015 45.294 0.00 4.30
ATOM 21 O STP 4 14.715 19.716 46.734 0.00 4.57
ATOM 22 O STP 4 14.829 19.727 46.736 0.00 4.54
ATOM 23 O STP 4 14.685 19.667 46.610 0.00 4.66
ATOM 24 O STP 4 13.681 17.628 46.540 0.00 3.49
ATOM 25 O STP 4 13.781 18.692 44.742 0.00 3.96
ATOM 26 O STP 4 13.453 17.918 44.726 0.00 3.66
ATOM 27 O STP 4 14.190 18.015 45.895 0.00 3.99
ATOM 28 O STP 4 14.586 18.807 46.013 0.00 4.41
ATOM 29 O STP 4 14.693 19.287 45.861 0.00 4.62
ATOM 30 O STP 4 14.691 19.201 46.278 0.00 4.57
ATOM 31 O STP 4 14.188 20.214 46.204 0.00 4.44
ATOM 32 O STP 4 14.671 19.666 46.580 0.00 4.67
ATOM 33 O STP 4 14.672 19.653 46.596 0.00 4.67
ATOM 34 O STP 4 14.681 19.394 46.544 0.00 4.60
ATOM 35 O STP 4 13.882 19.190 47.652 0.00 3.96
ATOM 36 O STP 4 15.148 20.251 45.695 0.00 4.49
ATOM 37 O STP 4 15.993 19.637 47.630 0.00 3.56
ATOM 38 O STP 4 15.104 19.871 46.883 0.00 4.33
ATOM 39 O STP 4 15.938 19.662 47.608 0.00 3.60
ATOM 40 O STP 4 15.844 19.670 47.523 0.00 3.68
ATOM 41 O STP 4 15.982 19.639 47.624 0.00 3.57
ATOM 42 O STP 4 15.733 20.519 47.609 0.00 3.52
ATOM 43 O STP 4 13.398 18.637 48.258 0.00 3.66
ATOM 44 O STP 4 13.458 18.511 48.154 0.00 3.65
ATOM 45 O STP 4 14.742 20.575 45.186 0.00 4.59
ATOM 46 O STP 4 15.721 20.972 45.873 0.00 3.80
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket5_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 0.1811
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 3.9786
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6920
HEADER 5 - Mean B-factor of pocket residues : 0.5799
HEADER 6 - Hydrophobicity Score : 0.3000
HEADER 7 - Polarity Score : 7
HEADER 8 - Amino Acid based volume Score : 3.1000
HEADER 9 - Pocket volume (Monte Carlo) : 419.1633
HEADER 10 -Pocket volume (convex hull) : 39.8522
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 1.0000
HEADER 13 - Number of apolar alpha sphere : 2
HEADER 14 - Proportion of apolar alpha sphere : 0.1111
ATOM 3064 O LEU B 81 25.055 11.323 62.744 0.40 3.21 O 0
ATOM 3105 OG1 THR B 87 21.556 16.691 64.142 0.00 0.00 O 0
ATOM 3113 OD1 ASP B 88 21.151 14.046 62.450 0.15 1.07 O 0
ATOM 3087 OG1 THR B 85 21.264 14.190 65.814 0.67 2.14 O 0
ATOM 3072 O GLY B 82 25.220 12.020 66.598 0.37 4.29 O 0
ATOM 3070 CA GLY B 82 26.845 11.586 64.888 0.00 0.00 C 0
ATOM 3727 OD2 ASP B 164 27.104 13.875 58.046 0.00 0.00 O 0
ATOM 3724 CB ASP B 164 24.795 14.507 57.842 0.00 0.00 C 0
ATOM 3721 CA ASP B 164 24.049 15.409 56.847 0.00 0.00 C 0
ATOM 3725 CG ASP B 164 26.116 13.950 57.284 0.00 0.00 C 0
ATOM 3720 N ASP B 164 22.872 15.993 57.478 0.44 1.09 N 0
ATOM 3726 OD1 ASP B 164 26.176 13.563 56.095 0.60 2.14 O 0
ATOM 3745 ND2 ASN B 166 28.722 12.268 53.639 0.00 0.00 N 0
ATOM 3737 NE2 HIS B 165 27.054 16.312 51.297 0.00 0.00 N 0
ATOM 3719 CB ALA B 163 21.283 18.472 58.972 0.00 0.00 C 0
ATOM 3718 O ALA B 163 23.028 17.937 56.383 0.00 0.00 O 0
ATOM 3753 OE1 GLU B 167 22.106 11.996 60.333 0.00 0.00 O 0
ATOM 3717 C ALA B 163 22.406 17.192 57.129 0.00 0.00 C 0
ATOM 3735 CD2 HIS B 165 25.842 16.481 51.921 0.00 0.00 C 0
ATOM 3728 N HIS B 165 23.955 14.992 54.444 0.00 0.00 N 0
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket5_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 5:
HEADER 0 - Pocket Score : 0.1811
HEADER 1 - Drug Score : 0.0003
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 3.9786
HEADER 4 - Mean alpha-sphere SA : 0.6920
HEADER 5 - Mean B-factor : 0.5799
HEADER 6 - Hydrophobicity Score : 0.3000
HEADER 7 - Polarity Score : 7
HEADER 8 - Volume Score : 3.1000
HEADER 9 - Real volume (approximation) : 419.1633
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 1.0000
HEADER 12 - Number of apolar alpha sphere : 2
HEADER 13 - Proportion of apolar alpha sphere : 0.1111
ATOM 1 O STP 5 24.239 14.467 64.015 0.00 3.49
ATOM 2 O STP 5 24.438 14.553 64.180 0.00 3.59
ATOM 3 O STP 5 25.128 15.033 64.063 0.00 3.94
ATOM 4 C STP 5 26.837 17.358 57.710 0.00 3.51
ATOM 5 O STP 5 24.002 16.326 61.165 0.00 3.87
ATOM 6 O STP 5 25.178 15.598 62.022 0.00 4.34
ATOM 7 O STP 5 29.628 16.585 55.191 0.00 4.68
ATOM 8 O STP 5 24.524 17.010 61.196 0.00 4.19
ATOM 9 O STP 5 23.543 16.464 61.060 0.00 3.67
ATOM 10 O STP 5 25.677 18.005 59.165 0.00 3.84
ATOM 11 O STP 5 27.063 18.448 58.528 0.00 4.60
ATOM 12 O STP 5 24.408 14.416 61.295 0.00 3.48
ATOM 13 O STP 5 25.397 18.398 59.822 0.00 4.20
ATOM 14 O STP 5 26.180 17.474 55.166 0.00 3.41
ATOM 15 O STP 5 26.757 16.879 55.246 0.00 3.47
ATOM 16 C STP 5 27.318 17.397 55.564 0.00 4.04
ATOM 17 O STP 5 28.498 17.547 55.574 0.00 4.64
ATOM 18 O STP 5 28.618 17.493 55.526 0.00 4.66
TER
END

42
tests/reference_output/2P0R_out/pockets/pocket6_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 0.1522
HEADER 1 - Drug Score : 0.0063
HEADER 2 - Number of alpha spheres : 27
HEADER 3 - Mean alpha-sphere radius : 3.6683
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4020
HEADER 5 - Mean B-factor of pocket residues : 0.7187
HEADER 6 - Hydrophobicity Score : 49.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Amino Acid based volume Score : 4.7778
HEADER 9 - Pocket volume (Monte Carlo) : 252.1485
HEADER 10 -Pocket volume (convex hull) : 21.2911
HEADER 11 - Charge Score : 1
HEADER 12 - Local hydrophobic density Score : 6.6667
HEADER 13 - Number of apolar alpha sphere : 9
HEADER 14 - Proportion of apolar alpha sphere : 0.3333
ATOM 760 NH1 ARG A 115 7.429 40.433 15.813 0.63 9.84 N 0
ATOM 1453 O THR A 200 2.356 37.681 18.454 0.54 5.36 O 0
ATOM 1442 O PHE A 199 5.238 36.332 21.564 0.77 1.07 O 0
ATOM 757 CD ARG A 115 8.652 40.619 18.350 0.00 0.00 C 0
ATOM 2541 CB LEU A 336 5.756 35.186 14.428 0.00 0.00 C 0
ATOM 2545 N THR A 337 3.510 37.101 14.211 0.00 0.00 N 0
ATOM 1451 CA THR A 200 3.227 35.889 19.769 0.00 0.00 C 0
ATOM 935 CZ3 TRP A 136 -0.762 42.380 20.240 0.00 0.00 C 0
ATOM 936 CH2 TRP A 136 -2.028 42.167 19.668 0.00 0.00 C 0
ATOM 2551 CG2 THR A 337 0.851 38.402 14.595 0.00 0.00 C 0
ATOM 1460 O GLY A 201 -1.543 37.709 17.569 0.67 3.21 O 0
ATOM 736 O ALA A 112 9.804 36.914 20.958 0.76 1.07 O 0
ATOM 734 CA ALA A 112 10.220 36.379 18.627 0.00 0.00 C 0
ATOM 737 CB ALA A 112 9.478 35.115 18.193 0.00 0.00 C 0
ATOM 982 CZ2 TRP A 141 3.825 40.257 20.979 0.00 0.00 C 0
ATOM 2547 C THR A 337 3.605 39.525 14.121 0.00 0.00 C 0
ATOM 2544 CD2 LEU A 336 6.604 33.781 16.295 0.00 0.00 C 0
ATOM 1456 CG2 THR A 200 4.355 33.789 19.110 0.00 0.00 C 0
ATOM 979 NE1 TRP A 141 2.796 42.450 20.338 0.00 0.00 N 0
ATOM 2548 O THR A 337 4.593 40.114 13.697 0.62 2.14 O 0
TER
END

49
tests/reference_output/2P0R_out/pockets/pocket6_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 6:
HEADER 0 - Pocket Score : 0.1522
HEADER 1 - Drug Score : 0.0063
HEADER 2 - Number of V. Vertices : 27
HEADER 3 - Mean alpha-sphere radius : 3.6683
HEADER 4 - Mean alpha-sphere SA : 0.4020
HEADER 5 - Mean B-factor : 0.7187
HEADER 6 - Hydrophobicity Score : 49.3333
HEADER 7 - Polarity Score : 5
HEADER 8 - Volume Score : 4.7778
HEADER 9 - Real volume (approximation) : 252.1485
HEADER 10 - Charge Score : 1
HEADER 11 - Local hydrophobic density Score : 6.6667
HEADER 12 - Number of apolar alpha sphere : 9
HEADER 13 - Proportion of apolar alpha sphere : 0.3333
ATOM 1 O STP 6 6.123 37.816 18.204 0.00 3.78
ATOM 2 O STP 6 5.624 37.613 17.034 0.00 3.56
ATOM 3 O STP 6 6.149 37.695 18.128 0.00 3.81
ATOM 4 C STP 6 0.127 40.854 17.115 0.00 3.59
ATOM 5 O STP 6 0.564 40.612 17.410 0.00 3.59
ATOM 6 O STP 6 7.093 37.668 19.037 0.00 3.41
ATOM 7 O STP 6 6.338 37.400 17.990 0.00 3.89
ATOM 8 O STP 6 6.432 37.477 18.080 0.00 3.86
ATOM 9 C STP 6 6.779 37.517 18.503 0.00 3.63
ATOM 10 C STP 6 7.100 37.587 17.750 0.00 3.46
ATOM 11 O STP 6 5.864 38.390 18.694 0.00 3.59
ATOM 12 O STP 6 5.647 38.842 18.359 0.00 3.49
ATOM 13 O STP 6 4.289 40.490 17.468 0.00 3.55
ATOM 14 C STP 6 6.858 37.202 17.100 0.00 3.52
ATOM 15 C STP 6 6.296 37.327 17.862 0.00 3.89
ATOM 16 C STP 6 6.248 36.514 18.309 0.00 3.41
ATOM 17 C STP 6 6.313 36.892 18.143 0.00 3.63
ATOM 18 O STP 6 6.051 37.336 17.567 0.00 3.82
ATOM 19 O STP 6 6.105 37.337 17.670 0.00 3.85
ATOM 20 C STP 6 5.681 36.986 17.471 0.00 3.54
ATOM 21 O STP 6 5.393 41.634 18.277 0.00 3.41
ATOM 22 O STP 6 4.194 41.851 16.952 0.00 3.71
ATOM 23 O STP 6 1.821 41.079 17.007 0.00 3.73
ATOM 24 C STP 6 1.127 42.468 16.263 0.00 4.40
ATOM 25 O STP 6 1.127 41.039 17.270 0.00 3.77
ATOM 26 O STP 6 3.928 40.707 17.456 0.00 3.55
ATOM 27 O STP 6 4.222 40.838 17.433 0.00 3.62
TER
END

64
tests/reference_output/2P0R_out/pockets/pocket7_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 0.1507
HEADER 1 - Drug Score : 0.3481
HEADER 2 - Number of alpha spheres : 59
HEADER 3 - Mean alpha-sphere radius : 3.9654
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5004
HEADER 5 - Mean B-factor of pocket residues : 0.4080
HEADER 6 - Hydrophobicity Score : 23.0667
HEADER 7 - Polarity Score : 9
HEADER 8 - Amino Acid based volume Score : 4.2000
HEADER 9 - Pocket volume (Monte Carlo) : 645.0870
HEADER 10 -Pocket volume (convex hull) : 138.6351
HEADER 11 - Charge Score : 2
HEADER 12 - Local hydrophobic density Score : 25.0000
HEADER 13 - Number of apolar alpha sphere : 28
HEADER 14 - Proportion of apolar alpha sphere : 0.4746
ATOM 3639 CB ARG B 154 17.179 17.536 40.772 0.00 0.00 C 0
ATOM 3636 CA ARG B 154 17.459 16.033 40.639 0.00 0.00 C 0
ATOM 3653 OD2 ASP B 155 22.265 14.444 39.942 0.00 0.00 O 0
ATOM 3638 O ARG B 154 19.447 16.441 41.947 0.64 2.14 O 0
ATOM 1183 CD2 HIS A 165 24.536 24.442 39.677 0.00 0.00 C 0
ATOM 1109 NE ARG A 156 20.145 21.352 44.235 0.65 4.37 N 0
ATOM 1110 CZ ARG A 156 20.209 20.104 43.734 0.00 0.00 C 0
ATOM 1112 NH2 ARG A 156 21.356 19.436 43.776 0.00 0.00 N 0
ATOM 3642 NE ARG B 154 16.906 20.366 39.989 0.00 0.00 N 0
ATOM 1111 NH1 ARG A 156 19.141 19.508 43.204 0.56 1.09 N 0
ATOM 1119 CD1 LEU A 157 16.365 28.770 39.725 0.00 0.00 C 0
ATOM 1177 CA HIS A 165 22.381 26.887 37.832 0.00 0.00 C 0
ATOM 1157 N SER A 162 17.332 26.732 34.727 0.00 0.00 N 0
ATOM 1197 O GLU A 167 19.186 30.363 35.544 0.76 1.07 O 0
ATOM 1180 CB HIS A 165 22.555 26.032 39.105 0.00 0.00 C 0
ATOM 1179 O HIS A 165 22.278 28.961 39.006 0.00 0.00 O 0
ATOM 1151 CB HIS A 161 16.097 25.547 37.437 0.00 0.00 C 0
ATOM 1113 N LEU A 157 16.168 26.517 43.515 0.00 0.00 N 0
ATOM 1118 CG LEU A 157 15.928 28.609 41.176 0.00 0.00 C 0
ATOM 1154 CD2 HIS A 161 16.623 23.042 37.074 0.00 0.00 C 0
ATOM 1164 CA ALA A 163 20.538 23.385 33.161 0.00 0.00 C 0
ATOM 1160 O SER A 162 19.260 24.926 35.142 0.71 1.07 O 0
ATOM 1166 O ALA A 163 22.423 23.261 34.618 0.75 7.50 O 0
ATOM 576 SG CYS A 90 16.781 22.002 32.323 0.00 0.00 S 0
ATOM 1156 NE2 HIS A 161 15.855 21.905 37.139 0.73 2.19 N 0
ATOM 575 CB CYS A 90 15.343 22.037 33.478 0.00 0.00 C 0
ATOM 2100 NE2 GLN A 282 14.569 15.792 35.090 0.36 7.66 N 0
ATOM 2077 O TRP A 280 13.605 18.412 32.556 0.59 4.29 O 0
ATOM 2091 O GLY A 281 16.614 16.985 30.335 0.33 4.29 O 0
ATOM 445 O ILE A 73 23.208 30.148 45.273 0.00 0.00 O 0
ATOM 1097 O ASP A 155 19.714 26.621 46.273 0.60 8.57 O 0
ATOM 1181 CG HIS A 165 23.977 25.652 39.414 0.00 0.00 C 0
ATOM 455 CG1 VAL A 74 23.877 29.958 41.948 0.00 0.00 C 0
ATOM 1182 ND1 HIS A 165 25.000 26.579 39.521 0.00 0.00 N 0
ATOM 1184 CE1 HIS A 165 26.127 25.950 39.816 0.00 0.00 C 0
ATOM 1185 NE2 HIS A 165 25.876 24.655 39.903 0.00 0.00 N 0
ATOM 1107 CG ARG A 156 19.047 23.548 44.953 0.00 0.00 C 0
ATOM 1108 CD ARG A 156 18.942 22.183 44.254 0.00 0.00 C 0
ATOM 3645 NH2 ARG B 154 18.043 22.330 40.268 0.00 0.00 N 0
ATOM 1117 CB LEU A 157 15.221 27.267 41.398 0.00 0.00 C 0
ATOM 1103 CA ARG A 156 17.509 25.637 45.275 0.00 0.00 C 0
ATOM 448 CG2 ILE A 73 20.268 29.970 43.846 0.00 0.00 C 0
TER
END

81
tests/reference_output/2P0R_out/pockets/pocket7_vert.pqr Normal file
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 7:
HEADER 0 - Pocket Score : 0.1507
HEADER 1 - Drug Score : 0.3481
HEADER 2 - Number of V. Vertices : 59
HEADER 3 - Mean alpha-sphere radius : 3.9654
HEADER 4 - Mean alpha-sphere SA : 0.5004
HEADER 5 - Mean B-factor : 0.4080
HEADER 6 - Hydrophobicity Score : 23.0667
HEADER 7 - Polarity Score : 9
HEADER 8 - Volume Score : 4.2000
HEADER 9 - Real volume (approximation) : 645.0870
HEADER 10 - Charge Score : 2
HEADER 11 - Local hydrophobic density Score : 25.0000
HEADER 12 - Number of apolar alpha sphere : 28
HEADER 13 - Proportion of apolar alpha sphere : 0.4746
ATOM 1 O STP 7 20.310 17.577 38.052 0.00 4.15
ATOM 2 O STP 7 22.158 21.968 41.150 0.00 3.73
ATOM 3 O STP 7 20.072 19.126 39.956 0.00 3.40
ATOM 4 O STP 7 18.963 27.613 37.692 0.00 3.50
ATOM 5 C STP 7 19.379 27.221 39.402 0.00 3.40
ATOM 6 C STP 7 18.950 27.546 37.716 0.00 3.50
ATOM 7 C STP 7 19.069 26.604 39.030 0.00 3.53
ATOM 8 C STP 7 19.289 26.617 41.167 0.00 3.91
ATOM 9 O STP 7 19.678 21.511 36.067 0.00 3.56
ATOM 10 O STP 7 17.599 18.749 34.913 0.00 4.24
ATOM 11 C STP 7 18.893 20.572 35.198 0.00 3.84
ATOM 12 O STP 7 19.961 19.930 36.593 0.00 4.59
ATOM 13 O STP 7 19.680 20.083 35.943 0.00 4.40
ATOM 14 O STP 7 15.801 19.040 35.175 0.00 3.47
ATOM 15 O STP 7 17.316 18.428 33.966 0.00 3.97
ATOM 16 O STP 7 17.089 18.649 34.281 0.00 3.89
ATOM 17 O STP 7 23.636 25.731 44.013 0.00 4.61
ATOM 18 C STP 7 24.269 25.933 43.907 0.00 4.49
ATOM 19 C STP 7 22.514 26.266 43.241 0.00 4.14
ATOM 20 O STP 7 23.354 25.952 43.807 0.00 4.45
ATOM 21 C STP 7 24.182 25.948 43.847 0.00 4.45
ATOM 22 C STP 7 24.008 25.888 43.942 0.00 4.53
ATOM 23 C STP 7 24.285 25.911 43.966 0.00 4.54
ATOM 24 O STP 7 24.282 25.898 43.997 0.00 4.57
ATOM 25 O STP 7 24.314 25.908 44.003 0.00 4.56
ATOM 26 C STP 7 22.777 25.234 43.550 0.00 4.33
ATOM 27 C STP 7 21.897 24.293 42.476 0.00 3.85
ATOM 28 C STP 7 22.206 24.826 42.887 0.00 3.99
ATOM 29 C STP 7 22.307 25.476 43.224 0.00 4.16
ATOM 30 C STP 7 21.105 24.082 41.911 0.00 3.71
ATOM 31 O STP 7 21.016 23.956 41.754 0.00 3.70
ATOM 32 O STP 7 21.802 22.061 40.871 0.00 3.82
ATOM 33 O STP 7 21.437 23.324 41.376 0.00 3.71
ATOM 34 C STP 7 20.861 24.159 41.797 0.00 3.69
ATOM 35 O STP 7 21.156 20.179 40.066 0.00 3.79
ATOM 36 O STP 7 21.493 22.302 38.339 0.00 3.95
ATOM 37 O STP 7 19.569 25.695 41.675 0.00 3.95
ATOM 38 O STP 7 21.318 19.498 39.351 0.00 4.43
ATOM 39 O STP 7 20.956 19.432 39.423 0.00 4.20
ATOM 40 O STP 7 21.934 21.539 40.453 0.00 3.97
ATOM 41 O STP 7 20.084 20.294 36.915 0.00 4.42
ATOM 42 O STP 7 20.784 23.031 37.909 0.00 3.68
ATOM 43 O STP 7 20.168 22.061 37.271 0.00 3.68
ATOM 44 C STP 7 18.884 25.982 39.928 0.00 3.76
ATOM 45 O STP 7 19.026 26.096 40.844 0.00 3.93
ATOM 46 O STP 7 19.302 25.048 38.579 0.00 3.44
ATOM 47 C STP 7 18.622 26.273 40.928 0.00 3.57
ATOM 48 C STP 7 18.188 25.826 40.229 0.00 3.50
ATOM 49 O STP 7 18.745 26.018 40.782 0.00 3.79
ATOM 50 C STP 7 19.931 26.268 42.135 0.00 4.02
ATOM 51 C STP 7 19.498 26.940 41.434 0.00 3.95
ATOM 52 C STP 7 19.593 27.301 41.179 0.00 3.83
ATOM 53 C STP 7 19.526 27.124 41.294 0.00 3.89
ATOM 54 C STP 7 19.949 26.335 42.154 0.00 4.02
ATOM 55 C STP 7 22.157 26.503 43.080 0.00 4.02
ATOM 56 O STP 7 22.415 26.814 43.569 0.00 3.83
ATOM 57 C STP 7 20.285 26.287 42.356 0.00 3.97
ATOM 58 C STP 7 20.005 26.314 42.199 0.00 4.02
ATOM 59 C STP 7 20.064 26.331 42.366 0.00 3.93
TER
END

51
tests/reference_output/2P0R_out/pockets/pocket8_atm.pdb Normal file
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 0.1379
HEADER 1 - Drug Score : 0.0011
HEADER 2 - Number of alpha spheres : 42
HEADER 3 - Mean alpha-sphere radius : 3.9359
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5468
HEADER 5 - Mean B-factor of pocket residues : 0.9151
HEADER 6 - Hydrophobicity Score : 4.5000
HEADER 7 - Polarity Score : 10
HEADER 8 - Amino Acid based volume Score : 4.4286
HEADER 9 - Pocket volume (Monte Carlo) : 477.1502
HEADER 10 -Pocket volume (convex hull) : 44.6231
HEADER 11 - Charge Score : -2
HEADER 12 - Local hydrophobic density Score : 2.8000
HEADER 13 - Number of apolar alpha sphere : 5
HEADER 14 - Proportion of apolar alpha sphere : 0.1190
ATOM 5007 NZ LYS B 325 2.278 29.445 83.118 0.50 7.66 N 0
ATOM 4098 O PRO B 213 -1.003 23.981 85.751 0.45 4.29 O 0
ATOM 4093 O ALA B 212 -3.883 24.786 84.406 0.17 9.64 O 0
ATOM 5005 CD LYS B 325 1.106 28.699 81.012 0.00 0.00 C 0
ATOM 4123 CB PHE B 216 1.198 23.175 83.544 0.00 0.00 C 0
ATOM 4103 CA GLU B 214 -1.381 25.436 88.132 0.00 0.00 C 0
ATOM 4119 N PHE B 216 1.716 22.882 85.908 0.00 0.00 N 0
ATOM 4094 CB ALA B 212 -2.402 23.652 81.668 0.00 0.00 C 0
ATOM 4130 N TYR B 217 4.229 23.254 84.491 0.50 1.09 N 0
ATOM 4134 CB TYR B 217 6.271 24.642 84.545 0.00 0.00 C 0
ATOM 4105 O GLU B 214 0.730 25.462 89.294 0.00 0.00 O 0
ATOM 4113 C ASN B 215 2.081 22.299 87.052 0.00 0.00 C 0
ATOM 4563 OE1 GLU B 272 7.360 28.899 85.189 0.74 4.29 O 0
ATOM 4564 OE2 GLU B 272 8.049 27.678 86.853 0.74 4.29 O 0
ATOM 4104 C GLU B 214 -0.024 24.848 88.542 0.00 0.00 C 0
ATOM 4112 CA ASN B 215 1.447 22.869 88.332 0.00 0.00 C 0
ATOM 4117 OD1 ASN B 215 3.231 21.102 89.840 0.52 6.43 O 0
ATOM 4068 O THR B 209 -2.213 26.718 79.323 0.44 4.29 O 0
ATOM 4075 O LYS B 210 -5.494 28.488 80.580 0.17 8.57 O 0
ATOM 4090 N ALA B 212 -4.589 24.731 81.813 0.00 0.00 N 0
ATOM 4146 CB GLU B 218 6.480 20.505 88.041 0.00 0.00 C 0
ATOM 4137 CD2 TYR B 217 8.716 24.561 85.213 0.00 0.00 C 0
ATOM 4488 NE2 GLN B 263 11.699 27.116 87.747 0.59 2.19 N 0
ATOM 4147 CG GLU B 218 7.470 19.664 88.845 0.00 0.00 C 0
ATOM 4174 OE1 GLU B 221 11.392 21.408 86.138 0.75 7.50 O 0
ATOM 4969 CE2 PHE B 321 4.367 26.590 81.895 0.00 0.00 C 0
ATOM 4139 CE2 TYR B 217 10.070 24.686 84.940 0.00 0.00 C 0
ATOM 4142 N GLU B 218 6.146 21.686 85.909 0.71 1.09 N 0
ATOM 4114 O ASN B 215 2.898 21.382 87.111 0.00 0.00 O 0
TER
END

64
tests/reference_output/2P0R_out/pockets/pocket8_vert.pqr Normal file
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@@ -0,0 +1,64 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 8:
HEADER 0 - Pocket Score : 0.1379
HEADER 1 - Drug Score : 0.0011
HEADER 2 - Number of V. Vertices : 42
HEADER 3 - Mean alpha-sphere radius : 3.9359
HEADER 4 - Mean alpha-sphere SA : 0.5468
HEADER 5 - Mean B-factor : 0.9151
HEADER 6 - Hydrophobicity Score : 4.5000
HEADER 7 - Polarity Score : 10
HEADER 8 - Volume Score : 4.4286
HEADER 9 - Real volume (approximation) : 477.1502
HEADER 10 - Charge Score : -2
HEADER 11 - Local hydrophobic density Score : 2.8000
HEADER 12 - Number of apolar alpha sphere : 5
HEADER 13 - Proportion of apolar alpha sphere : 0.1190
ATOM 1 O STP 8 -1.100 27.613 84.136 0.00 3.98
ATOM 2 O STP 8 0.280 26.588 83.730 0.00 3.54
ATOM 3 O STP 8 -1.306 28.085 84.860 0.00 4.21
ATOM 4 O STP 8 1.619 26.452 85.115 0.00 3.66
ATOM 5 O STP 8 -0.949 26.630 83.225 0.00 3.66
ATOM 6 C STP 8 -0.474 26.282 83.090 0.00 3.56
ATOM 7 O STP 8 2.345 26.315 84.939 0.00 3.62
ATOM 8 O STP 8 3.210 26.881 86.265 0.00 4.16
ATOM 9 O STP 8 2.947 26.768 86.125 0.00 4.08
ATOM 10 O STP 8 3.824 25.499 87.348 0.00 3.66
ATOM 11 O STP 8 3.786 27.242 86.875 0.00 4.28
ATOM 12 O STP 8 3.604 27.323 86.648 0.00 4.33
ATOM 13 O STP 8 2.079 26.743 85.892 0.00 3.88
ATOM 14 O STP 8 1.680 26.683 85.672 0.00 3.81
ATOM 15 O STP 8 1.025 27.646 86.210 0.00 3.79
ATOM 16 O STP 8 0.951 27.172 85.776 0.00 3.74
ATOM 17 O STP 8 5.245 25.124 89.326 0.00 4.53
ATOM 18 O STP 8 4.913 25.332 88.519 0.00 4.26
ATOM 19 O STP 8 4.140 25.461 87.595 0.00 3.81
ATOM 20 O STP 8 4.108 25.461 87.572 0.00 3.79
ATOM 21 C STP 8 4.153 25.442 87.602 0.00 3.80
ATOM 22 O STP 8 3.636 25.408 87.362 0.00 3.49
ATOM 23 O STP 8 -1.443 26.922 82.837 0.00 3.60
ATOM 24 O STP 8 -2.330 28.232 83.043 0.00 4.02
ATOM 25 O STP 8 -2.803 27.629 82.658 0.00 3.51
ATOM 26 O STP 8 8.745 24.171 89.883 0.00 4.69
ATOM 27 O STP 8 9.479 23.636 89.558 0.00 4.51
ATOM 28 C STP 8 9.128 23.862 89.743 0.00 4.60
ATOM 29 C STP 8 9.243 23.265 88.977 0.00 4.02
ATOM 30 O STP 8 4.130 27.381 85.372 0.00 3.57
ATOM 31 O STP 8 3.324 26.744 85.482 0.00 3.74
ATOM 32 O STP 8 2.367 26.306 84.869 0.00 3.60
ATOM 33 O STP 8 10.151 23.897 88.504 0.00 3.65
ATOM 34 O STP 8 6.565 24.553 88.271 0.00 3.74
ATOM 35 O STP 8 6.871 24.387 88.711 0.00 3.96
ATOM 36 O STP 8 4.849 24.410 87.802 0.00 3.56
ATOM 37 O STP 8 5.653 24.715 89.083 0.00 4.42
ATOM 38 O STP 8 5.024 24.192 88.539 0.00 3.80
ATOM 39 O STP 8 5.348 24.844 88.876 0.00 4.41
ATOM 40 O STP 8 5.324 24.860 88.823 0.00 4.39
ATOM 41 O STP 8 5.043 24.271 88.565 0.00 3.87
ATOM 42 C STP 8 5.055 24.673 88.392 0.00 4.03
TER
END

39
tests/reference_output/2P0R_out/pockets/pocket9_atm.pdb Normal file
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@@ -0,0 +1,39 @@
HEADER
HEADER This is a pdb format file writen by the programm fpocket.
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.1290
HEADER 1 - Drug Score : 0.0062
HEADER 2 - Number of alpha spheres : 18
HEADER 3 - Mean alpha-sphere radius : 3.9089
HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5543
HEADER 5 - Mean B-factor of pocket residues : 0.6989
HEADER 6 - Hydrophobicity Score : 48.5000
HEADER 7 - Polarity Score : 2
HEADER 8 - Amino Acid based volume Score : 4.7500
HEADER 9 - Pocket volume (Monte Carlo) : 216.3646
HEADER 10 -Pocket volume (convex hull) : 5.5416
HEADER 11 - Charge Score : -1
HEADER 12 - Local hydrophobic density Score : 10.0000
HEADER 13 - Number of apolar alpha sphere : 11
HEADER 14 - Proportion of apolar alpha sphere : 0.6111
ATOM 2898 N GLN B 62 4.310 15.765 39.131 0.70 2.19 N 0
ATOM 2913 CG2 ILE B 63 8.711 15.979 40.180 0.00 0.00 C 0
ATOM 2932 CZ PHE B 65 8.337 14.112 43.810 0.00 0.00 C 0
ATOM 2895 CB PRO B 61 5.290 13.261 40.922 0.00 0.00 C 0
ATOM 2902 CB GLN B 62 3.810 17.968 38.262 0.00 0.00 C 0
ATOM 592 C GLU A 93 6.418 21.829 40.536 0.00 0.00 C 0
ATOM 2903 CG GLN B 62 2.406 17.910 38.889 0.00 0.00 C 0
ATOM 593 O GLU A 93 5.835 22.348 41.499 0.71 5.36 O 0
ATOM 598 OE2 GLU A 93 9.144 18.323 44.060 0.62 3.21 O 0
ATOM 594 CB GLU A 93 8.061 20.768 42.117 0.00 0.00 C 0
ATOM 591 CA GLU A 93 7.722 21.058 40.678 0.00 0.00 C 0
ATOM 3688 CE1 PHE B 159 7.455 13.230 49.003 0.00 0.00 C 0
ATOM 3146 CB GLU B 93 8.285 17.935 49.039 0.00 0.00 C 0
ATOM 3678 CG1 VAL B 158 10.109 14.478 47.433 0.00 0.00 C 0
ATOM 3145 O GLU B 93 6.194 16.566 50.007 0.00 0.00 O 0
ATOM 2852 CZ PHE B 56 3.514 12.979 46.047 0.00 0.00 C 0
ATOM 3149 OE1 GLU B 93 8.651 19.729 46.632 0.69 6.43 O 0
TER
END

40
tests/reference_output/2P0R_out/pockets/pocket9_vert.pqr Normal file
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@@ -0,0 +1,40 @@
HEADER
HEADER This is a pqr format file writen by the programm fpocket.
HEADER It represent the voronoi vertices of a single pocket found by the
HEADER algorithm.
HEADER
HEADER Information about the pocket 9:
HEADER 0 - Pocket Score : 0.1290
HEADER 1 - Drug Score : 0.0062
HEADER 2 - Number of V. Vertices : 18
HEADER 3 - Mean alpha-sphere radius : 3.9089
HEADER 4 - Mean alpha-sphere SA : 0.5543
HEADER 5 - Mean B-factor : 0.6989
HEADER 6 - Hydrophobicity Score : 48.5000
HEADER 7 - Polarity Score : 2
HEADER 8 - Volume Score : 4.7500
HEADER 9 - Real volume (approximation) : 216.3646
HEADER 10 - Charge Score : -1
HEADER 11 - Local hydrophobic density Score : 10.0000
HEADER 12 - Number of apolar alpha sphere : 11
HEADER 13 - Proportion of apolar alpha sphere : 0.6111
ATOM 1 C STP 9 5.775 16.714 42.570 0.00 3.86
ATOM 2 C STP 9 4.418 19.065 41.612 0.00 3.58
ATOM 3 O STP 9 5.749 16.867 42.646 0.00 3.96
ATOM 4 O STP 9 4.851 16.991 43.463 0.00 4.53
ATOM 5 C STP 9 5.538 18.277 41.421 0.00 3.61
ATOM 6 C STP 9 5.253 18.543 41.541 0.00 3.63
ATOM 7 C STP 9 4.748 18.566 42.082 0.00 3.98
ATOM 8 C STP 9 4.692 18.523 42.175 0.00 4.05
ATOM 9 C STP 9 4.719 18.409 42.227 0.00 4.09
ATOM 10 C STP 9 6.026 18.011 41.252 0.00 3.53
ATOM 11 O STP 9 5.821 17.603 42.194 0.00 3.88
ATOM 12 C STP 9 6.923 15.768 46.597 0.00 3.54
ATOM 13 O STP 9 5.202 17.079 45.702 0.00 4.45
ATOM 14 O STP 9 5.855 16.843 45.956 0.00 4.07
ATOM 15 C STP 9 6.148 15.567 46.432 0.00 3.71
ATOM 16 C STP 9 6.841 15.783 46.586 0.00 3.57
ATOM 17 O STP 9 5.576 16.714 45.779 0.00 4.28
ATOM 18 O STP 9 6.004 16.621 45.964 0.00 4.05
TER
END

9
tests/test_fpocket.py
View File

@@ -95,5 +95,14 @@ def test_pdb_list_different_clustering_threshold():
pdb_list=['1UYD','3LKF','1ATP','4URL','5WA6','7TAA']
for pdb_code in pdb_list:
fpocket_out_test_default_different(pdb_code,params="-D 3.6")
def test_drop_chain():
"""
Test a list of chains to drop from a pdb file
"""
pdb_list=['2P0R']
for pdb_code in pdb_list:
fpocket_out_test_default_equal(pdb_code,params="-c D")