Project name: 97a1b8b828ed25f

Chain sequence(s)	C: EDKAQELARLEGEVRSLLKDISQKVAVYSTCL; B: ASLALSASIGRVRELCAQARGAASKVKV; D: MDYNRDIEEIMKCIRNLEDIRKTLPSGCFNT
Selected Chain(s)	B,C,D
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
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]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97a1b8b828ed25f/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:29)

• Minimal score value: -4.0679
• Maximal score value: 1.8024
• Average score: -1.2525
• Total score value: -113.9795

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
54	A	B	-0.3146
55	S	B	0.2876
56	L	B	1.4570
57	A	B	0.5198
58	L	B	0.0000
59	S	B	-0.0431
60	A	B	-0.0603
61	S	B	-0.7031
62	I	B	0.0000
63	G	B	-1.8905
64	R	B	-2.3858
65	V	B	0.0000
66	R	B	-2.8544
67	E	B	-3.2135
68	L	B	0.0000
69	C	B	0.0000
70	A	B	-1.8844
71	Q	B	-2.0097
72	A	B	0.0000
73	R	B	-2.2227
74	G	B	-1.5610
75	A	B	-1.6900
76	A	B	0.0000
77	S	B	-1.6149
78	K	B	-2.2246
79	V	B	0.0000
80	K	B	-1.2967
81	V	B	0.6460
42	E	C	-3.3108
43	D	C	-3.6042
44	K	C	-3.1108
45	A	C	-2.4541
46	Q	C	-3.3700
47	E	C	-3.1216
48	L	C	0.0000
49	A	C	-2.0864
50	R	C	-2.8757
51	L	C	-1.8611
52	E	C	0.0000
53	G	C	-2.1061
54	E	C	-2.4458
55	V	C	0.0000
56	R	C	-2.4395
57	S	C	-2.0510
58	L	C	0.0000
59	L	C	-2.3930
60	K	C	-3.0101
61	D	C	-2.6897
62	I	C	0.0000
63	S	C	-2.0947
64	Q	C	-2.0131
65	K	C	-1.5463
66	V	C	0.0000
67	A	C	-0.4123
68	V	C	0.8863
69	Y	C	0.6583
70	S	C	0.3044
71	T	C	0.8509
72	C	C	1.4475
73	L	C	1.8024
46	M	D	-0.6576
47	D	D	-2.4731
48	Y	D	-2.1060
49	N	D	-3.0052
50	R	D	-3.8793
51	D	D	-3.4126
52	I	D	0.0000
53	E	D	-4.0679
54	E	D	-3.8386
55	I	D	0.0000
56	M	D	-2.2690
57	K	D	-3.1939
58	C	D	-2.5039
59	I	D	0.0000
60	R	D	-2.8919
61	N	D	-2.7226
62	L	D	0.0000
63	E	D	-2.8605
64	D	D	-3.2117
65	I	D	-2.0219
66	R	D	-2.6011
67	K	D	-2.6995
68	T	D	-1.2392
69	L	D	0.0000
70	P	D	0.0473
71	S	D	-0.2090
72	G	D	0.3076
73	C	D	1.4347
74	F	D	1.7958
75	N	D	0.2327
76	T	D	0.1723

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.3628	4.5681
4.5	-1.4674	4.5681
5.0	-1.5936	4.5681
5.5	-1.7211	4.5681
6.0	-1.8262	4.5681
6.5	-1.8882	4.5681
7.0	-1.9035	4.5681
7.5	-1.8857	4.5681
8.0	-1.8479	4.5681
8.5	-1.7941	4.568
9.0	-1.7247	4.5678