Project name: 7ec41d4dde4391e

Chain sequence(s)	A: QPPSASGTPGQRVTISCSGSSSNIGNNYVYWYQQFPGTAPKLLIYTNSQRPSGVPDRFSGSKSGTSASLAISGLRSDDEADYHCAAWDDNVRGMIFGGGTKLTVL
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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ec41d4dde4391e/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)

• Minimal score value: -2.6442
• Maximal score value: 1.8488
• Average score: -0.5942
• Total score value: -62.3906

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	Q	A	-0.6964
2	P	A	-0.8602
3	P	A	-1.1111
4	S	A	-1.1853
5	A	A	-0.8873
6	S	A	-0.4998
7	G	A	0.0000
8	T	A	-0.5106
9	P	A	-1.4201
10	G	A	-1.8637
11	Q	A	-2.4470
12	R	A	-2.6064
13	V	A	0.0000
14	T	A	-0.6758
15	I	A	0.0000
16	S	A	-0.5111
17	C	A	0.0000
18	S	A	-0.7273
19	G	A	-0.7742
20	S	A	-0.7801
21	S	A	-1.0090
22	S	A	-1.0218
23	N	A	0.0000
24	I	A	0.0000
25	G	A	-1.1617
26	N	A	-1.3763
27	N	A	-0.2964
28	Y	A	1.0063
29	V	A	0.0000
30	Y	A	0.7199
31	W	A	0.0000
32	Y	A	-0.0613
33	Q	A	0.0000
34	Q	A	-1.0339
35	F	A	-0.6836
36	P	A	-0.5121
37	G	A	-0.4820
38	T	A	-0.3784
39	A	A	-0.3581
40	P	A	-0.7773
41	K	A	-0.9779
42	L	A	-0.1081
43	L	A	0.0000
44	I	A	0.0000
45	Y	A	0.1241
46	T	A	0.0001
47	N	A	-0.3929
48	S	A	-0.8679
49	Q	A	-1.4856
50	R	A	-1.5475
51	P	A	-0.6903
52	S	A	-0.7303
53	G	A	-0.8654
54	V	A	-1.0386
55	P	A	-1.3366
56	D	A	-2.2140
57	R	A	-1.6024
58	F	A	0.0000
59	S	A	-1.0459
60	G	A	0.0000
61	S	A	-0.8310
62	K	A	-0.8928
63	S	A	-0.8980
64	G	A	-1.1529
65	T	A	-1.0475
66	S	A	-0.8231
67	A	A	0.0000
68	S	A	-0.5168
69	L	A	0.0000
70	A	A	-0.6171
71	I	A	0.0000
72	S	A	-1.8979
73	G	A	-1.7563
74	L	A	0.0000
75	R	A	-2.4961
76	S	A	-1.9192
77	D	A	-2.6442
78	D	A	0.0000
79	E	A	-2.2048
80	A	A	0.0000
81	D	A	-1.8495
82	Y	A	0.0000
83	H	A	-0.4405
84	C	A	0.0000
85	A	A	0.0000
86	A	A	0.0000
87	W	A	0.9037
88	D	A	0.0000
89	D	A	-1.2188
90	N	A	-1.1388
91	V	A	0.3829
92	R	A	-1.2325
93	G	A	0.1431
94	M	A	1.4293
95	I	A	1.8214
96	F	A	1.8488
97	G	A	0.2892
98	G	A	-0.5691
99	G	A	-0.9276
100	T	A	0.0000
101	K	A	-2.3047
102	L	A	0.0000
103	T	A	-0.8598
104	V	A	-0.4457
105	L	A	1.2370

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	-0.4616	4.1043
4.5	-0.4942	4.1053
5.0	-0.5305	4.1078
5.5	-0.5656	4.1129
6.0	-0.5935	4.1198
6.5	-0.6106	4.1259
7.0	-0.618	4.1293
7.5	-0.6196	4.1307
8.0	-0.617	4.1312
8.5	-0.609	4.1313
9.0	-0.5942	4.1313