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Merge pull request #2 from haddocking/sym-anal
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Accounting for symmetries on analysis for 29 complexes
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@amjjbonvin
amjjbonvin authored Mar 8, 2021
2 parents 6bb8105 + b87a1b4 commit 538f91d
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361 changes: 361 additions & 0 deletions HADDOCK-ready/1A2K/ana_scripts_2/target.contacts5
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39 B CG 95 A CB 4.798893
39 B CD1 95 A CB 4.153461
39 B CD1 95 A CG 4.168577
39 B CD2 95 A CB 4.798066
39 B CE1 95 A CA 4.940902
39 B CE1 95 A CB 3.463464
39 B CE1 95 A CG 3.648861
39 B CE2 95 A CB 4.201375
39 B CZ 95 A CA 4.781779
39 B CZ 95 A C 4.886493
39 B CZ 95 A CB 3.492816
39 B CZ 95 A CG 4.178779
39 B OH 95 A CA 4.592825
39 B OH 95 A C 4.286021
39 B OH 95 A O 4.469282
39 B OH 95 A CB 3.547766
39 B OH 95 A CG 4.362742
39 B CE1 96 A O 4.803150
39 B CE2 96 A O 3.965519
39 B CZ 96 A N 4.903451
39 B CZ 96 A C 4.772460
39 B CZ 96 A O 3.648594
39 B OH 96 A N 4.300310
39 B OH 96 A CA 4.642354
39 B OH 96 A C 3.690140
39 B OH 96 A O 2.616868
39 B OH 97 A N 4.509380
39 B OH 97 A CA 4.495165
39 B OH 97 A CB 4.890041
39 B OH 97 A CG 4.051345
41 B O 122 A O 4.968213
41 B C 123 A CD2 4.553367
41 B O 123 A CG 4.878206
41 B O 123 A CD2 3.364549
42 B CA 122 A O 4.471751
42 B C 122 A O 4.740463
42 B O 122 A C 4.693205
42 B O 122 A O 4.084088
42 B CA 123 A CA 4.967342
42 B CA 123 A CD2 4.822773
42 B C 123 A CA 4.309395
42 B C 123 A C 4.643799
42 B C 123 A CB 4.956437
42 B C 123 A CD2 4.239543
42 B O 123 A N 4.281764
42 B O 123 A CA 3.198817
42 B O 123 A C 3.425372
42 B O 123 A O 4.645780
42 B O 123 A CB 3.926691
42 B O 123 A CG 4.487671
42 B O 123 A CD2 3.757980
42 B CA 124 A N 4.738610
42 B CA 124 A CD2 4.613200
42 B C 124 A N 3.939975
42 B C 124 A CA 4.827959
42 B C 124 A C 4.975073
42 B C 124 A O 4.639876
42 B C 124 A CD2 4.816088
42 B O 124 A N 2.779518
42 B O 124 A CA 3.809594
42 B O 124 A C 4.089269
42 B O 124 A O 3.794709
42 B O 124 A CB 4.279970
42 B O 124 A CG 4.593660
42 B O 124 A CD2 4.175173
42 B CB 124 A N 4.945181
42 B CB 124 A CB 4.969739
42 B CB 124 A CD2 4.291477
42 B CG2 124 A CD2 4.429502
42 B CB 126 A O 4.974947
42 B OG1 126 A C 4.965773
42 B OG1 126 A O 4.765846
42 B CB 288 A NE2 4.576495
42 B CG2 288 A NE2 4.493409
43 B N 123 A CD2 4.792084
43 B CA 123 A CD2 4.825333
43 B C 123 A CB 4.796420
43 B C 123 A CG 4.771354
43 B C 123 A CD1 4.803285
43 B C 123 A CD2 3.971025
43 B O 123 A CB 4.795599
43 B O 123 A CG 4.845071
43 B O 123 A CD1 4.554667
43 B O 123 A CD2 4.389672
43 B N 124 A N 4.859016
43 B N 124 A O 4.846916
43 B CA 124 A N 4.940337
43 B CA 124 A O 4.288143
43 B C 124 A O 4.938732
43 B O 124 A O 4.853598
43 B CD2 124 A C 4.577109
43 B CD2 124 A O 3.929982
43 B CG 125 A O 4.969129
43 B CD2 125 A N 4.912545
43 B CD2 125 A CA 4.633556
43 B CD2 125 A C 3.670115
43 B CD2 125 A O 3.499654
43 B CD2 126 A N 4.058108
43 B CD2 126 A CA 4.135329
43 B CD2 126 A C 4.218895
43 B CD2 126 A O 4.741357
44 B CA 97 A SD 4.887777
44 B N 123 A CB 4.971635
44 B N 123 A CG 4.551677
44 B N 123 A CD1 4.606469
44 B N 123 A CD2 3.453728
44 B CA 123 A CG 4.394864
44 B CA 123 A CD1 4.061778
44 B CA 123 A CD2 3.449818
44 B C 123 A CD2 4.941711
46 B CD 95 A CG 4.700131
46 B OE1 95 A CG 4.888415
46 B OE2 95 A CG 4.618632
66 B O 95 A CD 4.771180
67 B CA 94 A CB 4.774541
67 B C 94 A CA 4.981882
67 B C 94 A CB 3.898220
67 B C 94 A CG 4.213036
67 B C 94 A OD1 4.939138
67 B C 94 A OD2 4.285304
67 B O 94 A CA 4.463016
67 B O 94 A C 4.706330
67 B O 94 A CB 3.258372
67 B O 94 A CG 3.823927
67 B O 94 A OD1 4.779407
67 B O 94 A OD2 3.855546
67 B N 95 A CG 4.912672
67 B N 95 A CD 4.911017
67 B CA 95 A N 4.863234
67 B CA 95 A CB 4.764274
67 B CA 95 A CG 3.809837
67 B CA 95 A CD 3.648106
67 B C 95 A N 4.898651
67 B C 95 A O 4.929166
67 B C 95 A CG 4.579096
67 B C 95 A CD 3.944191
67 B O 95 A N 4.391264
67 B O 95 A C 4.891917
67 B O 95 A O 3.973923
67 B O 95 A CG 4.556236
67 B O 95 A CD 3.785392
67 B CB 95 A N 4.739635
67 B CB 95 A CA 4.884789
67 B CB 95 A C 4.941069
67 B CB 95 A O 4.427713
67 B CB 95 A CB 4.058352
67 B CB 95 A CG 3.495983
67 B CB 95 A CD 3.752279
67 B CA 97 A SD 4.660978
67 B CA 97 A CE 4.815344
67 B C 97 A SD 4.348697
67 B C 97 A CE 3.993821
67 B O 97 A CG 4.740381
67 B O 97 A SD 3.822374
67 B O 97 A CE 3.098360
67 B CB 97 A CG 4.220902
67 B CB 97 A SD 3.782169
67 B CB 97 A CE 4.307967
68 B N 94 A CB 4.384647
68 B N 94 A CG 4.235856
68 B N 94 A OD1 4.862043
68 B N 94 A OD2 4.045023
68 B CA 94 A CB 4.362098
68 B CA 94 A CG 3.844970
68 B CA 94 A OD1 4.546677
68 B CA 94 A OD2 3.254524
68 B C 94 A OD2 4.257088
68 B O 94 A OD2 4.445863
68 B N 95 A CD 4.980816
68 B N 97 A CE 4.641326
68 B CA 97 A CE 4.802897
68 B C 97 A CE 4.389710
69 B N 97 A SD 4.635205
69 B N 97 A CE 4.258758
69 B CA 97 A SD 4.752249
69 B CA 97 A CE 4.548167
69 B CB 97 A SD 4.123676
69 B CB 97 A CE 4.488795
69 B CD 97 A SD 4.672712
69 B OE1 97 A SD 4.079664
69 B OE1 97 A CE 4.731576
69 B CA 121 A CD1 4.171182
69 B O 121 A CD1 4.730579
69 B CB 121 A CD1 3.570162
69 B CG 121 A CD1 4.892834
69 B CA 123 A CD1 4.977185
69 B CB 123 A CG 4.886709
69 B CB 123 A CD1 3.486324
69 B CG 123 A CD1 3.547381
69 B CD 123 A CG 4.980666
69 B CD 123 A CD1 3.529188
69 B OE1 123 A CD1 4.067643
69 B NE2 123 A CG 4.778747
69 B NE2 123 A CD1 3.489393
71 B C 59 A CD2 4.764281
71 B O 59 A CA 4.855765
71 B O 59 A CD2 3.951939
71 B CA 60 A CG 3.877550
71 B CA 60 A CD 4.040512
71 B C 60 A CG 4.453692
71 B C 60 A CD 4.120398
71 B O 60 A N 4.686248
71 B O 60 A CG 4.002694
71 B O 60 A CD 3.421947
71 B CB 60 A N 4.588144
71 B CB 60 A CA 4.892995
71 B CB 60 A C 4.581678
71 B CB 60 A O 4.025789
71 B CB 60 A CB 4.808225
71 B CB 60 A CG 3.795937
71 B CB 60 A CD 3.878083
71 B CG 60 A CA 4.976001
71 B CG 60 A C 4.373097
71 B CG 60 A O 3.468238
71 B CG 60 A CB 4.774657
71 B CG 60 A CG 4.075787
71 B CG 60 A CD 4.598706
71 B CD 60 A C 4.051819
71 B CD 60 A O 3.090377
71 B CD 60 A CG 4.871840
71 B CE 60 A C 4.751796
71 B CE 60 A O 3.607676
71 B NZ 60 A O 4.074063
71 B CB 61 A CD2 4.603488
71 B CG 61 A CD2 4.999880
71 B CD 61 A N 4.625417
71 B CD 61 A CA 4.617561
71 B CD 61 A CB 4.266334
71 B CD 61 A CG 4.750995
71 B CD 61 A CD2 4.210171
71 B CE 61 A CB 4.850982
71 B NZ 61 A CA 4.631539
71 B NZ 61 A CB 4.269186
71 B CD 91 A CB 4.872307
71 B NZ 91 A C 4.719397
71 B NZ 91 A O 4.804763
71 B NZ 91 A CB 4.370914
71 B CD 92 A OD2 4.233070
71 B CE 92 A CG 4.778267
71 B CE 92 A OD2 3.641338
71 B NZ 92 A N 4.880773
71 B NZ 92 A CA 4.974965
71 B NZ 92 A CB 3.703554
71 B NZ 92 A CG 3.419759
71 B NZ 92 A OD1 4.560009
71 B NZ 92 A OD2 2.424635
71 B CD 94 A OD2 4.291705
71 B CE 94 A CG 4.595310
71 B CE 94 A OD1 4.922895
71 B CE 94 A OD2 3.469297
71 B NZ 94 A CG 3.826667
71 B NZ 94 A OD1 4.128318
71 B NZ 94 A OD2 2.816176
76 B CZ 42 A CD 4.592701
76 B CZ 42 A OE1 3.882012
76 B CZ 42 A OE2 4.552613
76 B NH1 42 A CD 4.386551
76 B NH1 42 A OE1 3.504129
76 B NH1 42 A OE2 4.677515
76 B NH2 42 A CD 3.810808
76 B NH2 42 A OE1 3.316669
76 B NH2 42 A OE2 3.534423
76 B CZ 120 A NH1 4.602810
76 B NH1 120 A NH1 4.468331
76 B NH2 120 A CG 4.284114
76 B NH2 120 A CD 4.715275
76 B NH2 120 A CZ 4.913541
76 B NH2 120 A NH1 4.122277
76 B NH2 121 A O 4.171449
76 B CG 123 A C 4.403536
76 B CG 123 A O 4.148156
76 B CG 123 A CB 4.736895
76 B CD 123 A C 4.736393
76 B CD 123 A O 4.086375
76 B NE 123 A C 4.077623
76 B NE 123 A O 3.186632
76 B NE 123 A CB 4.763143
76 B CZ 123 A C 4.743660
76 B CZ 123 A O 3.827968
76 B CZ 123 A CB 4.906902
76 B NH2 123 A C 4.715311
76 B NH2 123 A O 3.712379
76 B NH2 123 A CB 4.827830
76 B CB 124 A C 4.333035
76 B CB 124 A O 3.710877
76 B CG 124 A N 4.768193
76 B CG 124 A CA 4.739806
76 B CG 124 A C 4.232549
76 B CG 124 A O 3.736200
76 B CD 124 A CA 4.981095
76 B CD 124 A C 4.739523
76 B CD 124 A O 4.614547
76 B NE 124 A N 4.833784
76 B NE 124 A CA 4.821910
76 B CA 125 A CG 4.833068
76 B CA 125 A OD1 3.660905
76 B C 125 A CG 4.801327
76 B C 125 A OD1 3.572972
76 B O 125 A OD1 4.498490
76 B CB 125 A N 4.554911
76 B CB 125 A CA 4.231760
76 B CB 125 A CB 4.726290
76 B CB 125 A CG 3.946414
76 B CB 125 A OD1 2.962868
76 B CB 125 A ND2 4.776454
76 B CG 125 A N 4.759534
76 B CG 125 A CA 4.898627
76 B CG 125 A CG 4.670203
76 B CG 125 A OD1 3.932572
76 B CD 125 A CG 4.496336
76 B CD 125 A OD1 3.915516
76 B CD 125 A ND2 4.658313
76 B CD 269 A CG2 4.312788
76 B NE 269 A CG2 3.783211
76 B CZ 269 A CG2 4.697469
76 B NH2 269 A CG2 4.800978
77 B N 125 A CB 4.856195
77 B N 125 A CG 3.977159
77 B N 125 A OD1 2.788766
77 B N 125 A ND2 4.851929
77 B CA 125 A CG 4.506682
77 B CA 125 A OD1 3.511553
77 B C 125 A O 4.900985
77 B C 125 A CG 4.816851
77 B C 125 A OD1 3.954335
77 B CB 125 A CB 4.862028
77 B CB 125 A CG 4.180479
77 B CB 125 A OD1 3.494366
77 B CB 125 A ND2 4.841398
77 B CG 125 A OD1 4.456954
77 B OD2 125 A OD1 4.999947
78 B N 125 A CA 4.059738
78 B N 125 A C 4.246792
78 B N 125 A O 3.583882
78 B N 125 A CB 4.015369
78 B N 125 A CG 4.116969
78 B N 125 A OD1 3.427899
78 B CA 125 A CA 3.975790
78 B CA 125 A C 3.671169
78 B CA 125 A O 2.709089
78 B CA 125 A CB 4.265809
78 B CA 125 A CG 4.798864
78 B CA 125 A OD1 4.327115
78 B C 125 A C 4.610780
78 B C 125 A O 3.583512
78 B O 125 A O 4.012267
78 B N 126 A CE1 4.649007
78 B N 126 A CZ 4.767038
78 B CA 126 A N 4.806151
78 B CA 126 A CD1 4.456122
78 B CA 126 A CE1 4.084095
78 B CA 126 A CZ 4.597458
79 B N 125 A O 4.395574
81 B CB 126 A CE1 4.716775
81 B CG1 126 A CE1 4.363533
81 B CG1 126 A CZ 4.966856
81 B CG2 126 A CD1 4.859330
81 B CG2 126 A CE1 3.664732
81 B CG2 126 A CZ 3.890172
81 B CD1 126 A CE1 4.420823
81 B CD1 126 A CZ 4.742604
25 changes: 25 additions & 0 deletions HADDOCK-ready/1A2K/ana_scripts_2/target.izone
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zone A22-A22
zone A26-A26
zone A41-A44
zone A46-A46
zone A55-A64
zone A88-A100
zone A119-A126
zone A268-A272
zone A285-A289
zone A295-A300
zone A322-A324
zone B12-B12
zone B17-B25
zone B28-B28
zone B34-B34
zone B37-B48
zone B64-B71
zone B73-B83
zone B94-B94
zone B96-B97
zone B100-B100
zone B103-B104
zone B106-B107
zone B111-B111
zone B123-B123
11 changes: 11 additions & 0 deletions HADDOCK-ready/1A2K/ana_scripts_2/target.izoneA
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zone A22-A22
zone A26-A26
zone A41-A44
zone A46-A46
zone A55-A64
zone A88-A100
zone A119-A126
zone A268-A272
zone A285-A289
zone A295-A300
zone A322-A324
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