Project name: 62c7abe4a4c9e1b

Chain sequence(s)	A: ELTQSPATLSLSPGERATLSCKASQSVSRSLAWYQQKPGQAPRLLIYDASNRATGIPARFSGGGSGTDFTLTISSLEPEDFAVYYCQHRNNWPPGATFGQGTKLEIK
Selected Chain(s)	A
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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/62c7abe4a4c9e1b/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)

• Minimal score value: -2.9518
• Maximal score value: 0.6963
• Average score: -0.9112
• Total score value: -97.4944

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
1	E	A	-2.1569
2	L	A	0.0000
3	T	A	-1.1469
4	Q	A	0.0000
5	S	A	-0.6551
6	P	A	-0.3255
7	A	A	-0.5163
8	T	A	-0.5663
9	L	A	-0.2246
10	S	A	-0.3477
11	L	A	-0.6372
12	S	A	-0.9902
13	P	A	-1.5086
14	G	A	-1.7949
15	E	A	-2.3709
16	R	A	-2.6785
17	A	A	0.0000
18	T	A	-0.5344
19	L	A	0.0000
20	S	A	-0.7243
21	C	A	0.0000
22	K	A	-2.3171
23	A	A	-2.0425
24	S	A	-1.8544
25	Q	A	-2.0459
26	S	A	-1.5219
27	V	A	-1.6365
28	S	A	-1.7394
29	R	A	-2.9518
30	S	A	-2.1373
31	L	A	0.0000
32	A	A	0.0000
33	W	A	0.0000
34	Y	A	0.0961
35	Q	A	0.0000
36	Q	A	-1.3284
37	K	A	-1.6365
38	P	A	-1.1211
39	G	A	-1.3651
40	Q	A	-1.9832
41	A	A	-1.2752
42	P	A	-1.2845
43	R	A	-1.5571
44	L	A	-0.2937
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-1.0868
48	D	A	-2.6867
49	A	A	0.0000
50	S	A	-1.6855
51	N	A	-1.7927
52	R	A	-1.6573
53	A	A	0.0000
54	T	A	-0.5599
55	G	A	-0.5599
56	I	A	-0.4496
57	P	A	-0.3539
58	A	A	-0.3552
59	R	A	-0.6661
60	F	A	0.0000
61	S	A	-0.6719
62	G	A	-0.8507
63	G	A	-1.1444
64	G	A	-1.7359
65	S	A	-1.9046
66	G	A	-1.6327
67	T	A	-1.9707
68	D	A	-2.5323
69	F	A	0.0000
70	T	A	-0.7631
71	L	A	0.0000
72	T	A	-0.5703
73	I	A	0.0000
74	S	A	-1.3837
75	S	A	-1.6808
76	L	A	0.0000
77	E	A	-1.9680
78	P	A	-1.3937
79	E	A	-2.1482
80	D	A	0.0000
81	F	A	-0.6737
82	A	A	0.0000
83	V	A	-0.6584
84	Y	A	0.0000
85	Y	A	0.1098
86	C	A	0.0000
87	Q	A	0.0000
88	H	A	-1.5974
89	R	A	-2.6151
90	N	A	-1.9862
91	N	A	-1.6746
92	W	A	-0.2329
93	P	A	-0.6239
94	P	A	-0.7997
95	G	A	-1.2551
96	A	A	-1.0974
97	T	A	-0.5285
98	F	A	0.6963
99	G	A	0.0000
100	Q	A	-1.0978
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-1.2038
104	L	A	0.0000
105	E	A	-0.5135
106	I	A	0.5537
107	K	A	-0.9178

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.6264	3.8475
4.5	-0.676	3.8475
5.0	-0.7358	3.8475
5.5	-0.7951	3.8475
6.0	-0.8426	3.8475
6.5	-0.8692	3.8475
7.0	-0.8744	3.8475
7.5	-0.8652	3.8475
8.0	-0.8483	3.8475
8.5	-0.8263	3.8475
9.0	-0.7986	3.8475