Project name: RADA16-I_20

Chain sequence(s)	A: RADARADARADARADA; C: RADARADARADARADA; B: RADARADARADARADA; E: RADARADARADARADA; D: RADARADARADARADA; G: RADARADARADARADA; F: RADARADARADARADA; I: RADARADARADARADA; H: RADARADARADARADA; K: RADARADARADARADA; J: RADARADARADARADA; M: RADARADARADARADA; L: RADARADARADARADA; O: RADARADARADARADA; N: RADARADARADARADA; Q: RADARADARADARADA; P: RADARADARADARADA; S: RADARADARADARADA; R: RADARADARADARADA; T: RADARADARADARADA
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,Q,P,S,R,T
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:59)

• Minimal score value: -4.269
• Maximal score value: 0.0
• Average score: -2.047
• Total score value: -655.0309

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	R	A	-2.7068
2	A	A	-1.8751
3	D	A	-2.2057
4	A	A	-1.9994
5	R	A	-1.9982
6	A	A	-1.7374
7	D	A	-1.8895
8	A	A	-1.6590
9	R	A	-2.3457
10	A	A	-2.2438
11	D	A	-2.3486
12	A	A	-2.2085
13	R	A	-2.8375
14	A	A	-2.3920
15	D	A	-2.5582
16	A	A	-1.4816
1	R	B	-2.5759
2	A	B	-1.7728
3	D	B	-1.9449
4	A	B	-1.8880
5	R	B	-1.9167
6	A	B	0.0000
7	D	B	-1.8739
8	A	B	-1.7275
9	R	B	-2.4391
10	A	B	0.0000
11	D	B	-2.3742
12	A	B	-2.1811
13	R	B	-3.0277
14	A	B	-2.4303
15	D	B	-2.7524
16	A	B	-1.4870
1	R	C	-2.5815
2	A	C	-1.7766
3	D	C	-1.9756
4	A	C	-1.9195
5	R	C	-1.9513
6	A	C	0.0000
7	D	C	-1.9207
8	A	C	-1.6865
9	R	C	-2.5276
10	A	C	0.0000
11	D	C	-2.4225
12	A	C	-2.2213
13	R	C	-3.0505
14	A	C	-2.4555
15	D	C	-2.7595
16	A	C	-1.4834
1	R	D	-2.5711
2	A	D	-1.7542
3	D	D	-1.9698
4	A	D	-1.9199
5	R	D	-1.9595
6	A	D	0.0000
7	D	D	-1.9443
8	A	D	-1.6998
9	R	D	-2.5764
10	A	D	0.0000
11	D	D	-2.4125
12	A	D	-2.2054
13	R	D	-3.0471
14	A	D	-2.4594
15	D	D	-2.7538
16	A	D	-1.4720
1	R	E	-2.5600
2	A	E	-1.7631
3	D	E	-1.9450
4	A	E	-1.9067
5	R	E	-1.9351
6	A	E	0.0000
7	D	E	-1.9556
8	A	E	-1.6778
9	R	E	-2.5202
10	A	E	0.0000
11	D	E	-2.4044
12	A	E	-2.1949
13	R	E	-3.0241
14	A	E	-2.4449
15	D	E	-2.7405
16	A	E	-1.4697
1	R	F	-2.5422
2	A	F	-1.7247
3	D	F	-1.8696
4	A	F	-1.8530
5	R	F	-1.9314
6	A	F	0.0000
7	D	F	-1.9141
8	A	F	-1.6269
9	R	F	-2.4832
10	A	F	0.0000
11	D	F	-2.3469
12	A	F	-2.1781
13	R	F	-3.0194
14	A	F	-2.4379
15	D	F	-2.7510
16	A	F	-1.4523
1	R	G	-2.5692
2	A	G	-1.7453
3	D	G	-1.8395
4	A	G	-1.8606
5	R	G	-1.9413
6	A	G	0.0000
7	D	G	-1.8968
8	A	G	-1.5979
9	R	G	-2.4106
10	A	G	0.0000
11	D	G	-2.3256
12	A	G	-2.1590
13	R	G	-2.9996
14	A	G	-2.4355
15	D	G	-2.7345
16	A	G	-1.4699
1	R	H	-2.5568
2	A	H	-1.7216
3	D	H	-1.8293
4	A	H	-1.8513
5	R	H	-1.9074
6	A	H	0.0000
7	D	H	-1.8727
8	A	H	-1.6021
9	R	H	-2.3901
10	A	H	0.0000
11	D	H	-2.3606
12	A	H	-2.1493
13	R	H	-3.0102
14	A	H	-2.4379
15	D	H	-2.7470
16	A	H	-1.4749
1	R	I	-2.3642
2	A	I	-1.7199
3	D	I	-1.8043
4	A	I	-1.8441
5	R	I	-1.9319
6	A	I	0.0000
7	D	I	-1.8780
8	A	I	-1.6391
9	R	I	-2.4618
10	A	I	0.0000
11	D	I	-2.3464
12	A	I	-2.1853
13	R	I	-3.0222
14	A	I	-2.4159
15	D	I	-2.7446
16	A	I	-1.4720
1	R	J	-2.3452
2	A	J	-1.7308
3	D	J	-1.8254
4	A	J	-1.8342
5	R	J	-1.8956
6	A	J	0.0000
7	D	J	-1.8730
8	A	J	-1.6632
9	R	J	-2.5173
10	A	J	0.0000
11	D	J	-2.3478
12	A	J	-2.2104
13	R	J	-2.8554
14	A	J	-2.4086
15	D	J	-2.7419
16	A	J	-1.4807
1	R	K	-2.5987
2	A	K	-1.7942
3	D	K	-1.9679
4	A	K	-1.9114
5	R	K	-1.9175
6	A	K	0.0000
7	D	K	-1.9167
8	A	K	-1.6648
9	R	K	-2.5596
10	A	K	0.0000
11	D	K	-2.3586
12	A	K	-2.2324
13	R	K	-2.8581
14	A	K	-2.4065
15	D	K	-2.7498
16	A	K	-1.4869
1	R	L	-2.5637
2	A	L	-1.7660
3	D	L	-1.9038
4	A	L	-1.8577
5	R	L	-2.0477
6	A	L	0.0000
7	D	L	-1.8599
8	A	L	-1.4988
9	R	L	-2.2975
10	A	L	0.0000
11	D	L	-2.3255
12	A	L	-2.1008
13	R	L	-2.9933
14	A	L	-2.4084
15	D	L	-2.7252
16	A	L	-1.4763
1	R	M	-2.5357
2	A	M	-1.6945
3	D	M	-1.8281
4	A	M	-1.6959
5	R	M	-1.8316
6	A	M	0.0000
7	D	M	0.0000
8	A	M	-1.3181
9	R	M	-2.0946
10	A	M	0.0000
11	D	M	-2.1830
12	A	M	-2.0100
13	R	M	-2.9863
14	A	M	-2.3844
15	D	M	-2.7031
16	A	M	-1.4594
1	R	N	-2.3796
2	A	N	-1.7216
3	D	N	-1.7492
4	A	N	-1.6466
5	R	N	-1.7989
6	A	N	0.0000
7	D	N	-1.5960
8	A	N	-1.5955
9	R	N	-2.1504
10	A	N	0.0000
11	D	N	-2.0739
12	A	N	-2.0887
13	R	N	-2.8243
14	A	N	-2.2976
15	D	N	-2.6437
16	A	N	-1.3903
1	R	O	-2.5054
2	A	O	-2.0648
3	D	O	-2.3652
4	A	O	-2.1567
5	R	O	-3.0693
6	A	O	-2.4246
7	D	O	-2.4534
8	A	O	-2.0852
9	R	O	-2.9731
10	A	O	0.0000
11	D	O	-2.5582
12	A	O	-2.3044
13	R	O	-3.1711
14	A	O	-2.4893
15	D	O	-2.4435
16	A	O	-1.4535
1	R	P	-3.1055
2	A	P	-2.5538
3	D	P	-3.6055
4	A	P	-3.2465
5	R	P	-4.1112
6	A	P	-3.4629
7	D	P	-4.2490
8	A	P	-3.4435
9	R	P	-4.2690
10	A	P	-3.4645
11	D	P	-4.0125
12	A	P	-3.2395
13	R	P	-3.5880
14	A	P	-2.5256
15	D	P	-3.0185
16	A	P	-1.6399
1	R	Q	-2.8309
2	A	Q	-2.1637
3	D	Q	-3.0494
4	A	Q	-2.5522
5	R	Q	-2.5558
6	A	Q	-2.4621
7	D	Q	-3.4083
8	A	Q	-2.6630
9	R	Q	-2.8540
10	A	Q	-2.6650
11	D	Q	-3.4438
12	A	Q	-2.9615
13	R	Q	-3.3387
14	A	Q	-2.3660
15	D	Q	-2.8588
16	A	Q	-1.6267
1	R	R	-2.2554
2	A	R	-1.7248
3	D	R	-1.8847
4	A	R	-1.7567
5	R	R	-1.9039
6	A	R	-1.7648
7	D	R	-1.5880
8	A	R	-1.8913
9	R	R	-2.3984
10	A	R	-2.4948
11	D	R	-2.7684
12	A	R	-2.6300
13	R	R	-3.0911
14	A	R	-2.4343
15	D	R	-2.6052
16	A	R	-1.5252
1	R	S	-2.7918
2	A	S	-2.0387
3	D	S	-2.5131
4	A	S	-2.1279
5	R	S	-2.0853
6	A	S	-2.1409
7	D	S	-1.8754
8	A	S	-1.6901
9	R	S	-2.3039
10	A	S	-2.3211
11	D	S	-2.4624
12	A	S	-2.2471
13	R	S	-2.8813
14	A	S	-2.4400
15	D	S	-2.5894
16	A	S	-1.4966
1	R	T	-2.1502
2	A	T	-1.7529
3	D	T	-1.9198
4	A	T	-1.7002
5	R	T	-1.8691
6	A	T	0.0000
7	D	T	-1.4776
8	A	T	-1.5855
9	R	T	-2.2983
10	A	T	0.0000
11	D	T	-2.3529
12	A	T	-2.2527
13	R	T	-3.0543
14	A	T	-2.4126
15	D	T	-2.7465
16	A	T	-1.4705