Project name: 7ce90d3e6dd1c4

Chain sequence(s)	A: TQPPSASGTPGQRVTISCSGSSSNIGEEITVNWYQQLPGTAPKLLIYSNNQRPSGVPDRFSGSKSGTSASLAITGLQSEDEADYYWQSYDRSLSGVVFGGGTKLTVL
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ce90d3e6dd1c4/tmp/folded.pdb                 (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)

• Minimal score value: -2.9298
• Maximal score value: 2.5807
• Average score: -0.5434
• Total score value: -58.1449

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	T	A	-0.2247
2	Q	A	-0.5443
3	P	A	-0.7683
4	P	A	-1.0212
5	S	A	-1.1545
6	A	A	-0.8401
7	S	A	-0.5137
8	G	A	0.0000
9	T	A	-0.3868
10	P	A	-1.1649
11	G	A	-1.6823
12	Q	A	-2.3209
13	R	A	-2.5837
14	V	A	0.0000
15	T	A	-0.6505
16	I	A	0.0000
17	S	A	-0.3647
18	C	A	0.0000
19	S	A	-0.5658
20	G	A	-0.5362
21	S	A	-0.7069
22	S	A	-1.2861
23	S	A	-0.8528
24	N	A	-0.2736
25	I	A	0.0000
26	G	A	0.0000
27	E	A	-2.9298
28	E	A	-2.7181
29	I	A	0.0000
30	T	A	-0.9381
31	V	A	0.0000
32	N	A	-0.0777
33	W	A	0.0000
34	Y	A	0.1159
35	Q	A	0.0000
36	Q	A	-0.8626
37	L	A	-0.5446
38	P	A	-0.4796
39	G	A	-0.5330
40	T	A	-0.4616
41	A	A	-0.4190
42	P	A	-0.7351
43	K	A	-1.0319
44	L	A	-0.1545
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	-0.3588
48	S	A	-0.7862
49	N	A	-1.3405
50	N	A	-2.0239
51	Q	A	-1.7172
52	R	A	-1.7360
53	P	A	-0.5975
54	S	A	-0.8796
55	G	A	-0.8724
56	V	A	-0.9338
57	P	A	-1.3161
58	D	A	-2.2273
59	R	A	-1.5948
60	F	A	0.0000
61	S	A	-1.2196
62	G	A	-1.1178
63	S	A	-1.0944
64	K	A	-1.0875
65	S	A	-1.0011
66	G	A	-1.3938
67	T	A	-0.9911
68	S	A	-0.6710
69	A	A	0.0000
70	S	A	-0.5885
71	L	A	0.0000
72	A	A	-0.5942
73	I	A	0.0000
74	T	A	-1.7573
75	G	A	-1.6865
76	L	A	0.0000
77	Q	A	-1.7095
78	S	A	-1.5192
79	E	A	-2.3848
80	D	A	0.0000
81	E	A	-1.8684
82	A	A	0.0000
83	D	A	-1.2194
84	Y	A	0.0000
85	Y	A	0.0257
86	W	A	0.0000
87	Q	A	1.2247
88	S	A	0.0000
89	Y	A	1.4019
90	D	A	0.0000
91	R	A	-0.2240
92	S	A	0.0470
93	L	A	1.4187
94	S	A	0.6058
95	G	A	1.2225
96	V	A	2.5807
97	V	A	2.1524
98	F	A	2.1539
99	G	A	0.5519
100	G	A	-0.3611
101	G	A	-0.5787
102	T	A	0.0000
103	K	A	-2.2352
104	L	A	0.0000
105	T	A	-0.6945
106	V	A	-0.2598
107	L	A	1.3231

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	-0.4051	4.307
4.5	-0.4425	4.307
5.0	-0.4891	4.307
5.5	-0.5362	4.307
6.0	-0.5742	4.307
6.5	-0.5948	4.307
7.0	-0.5967	4.307
7.5	-0.5858	4.307
8.0	-0.5682	4.307
8.5	-0.5463	4.307
9.0	-0.5208	4.3068