Project name: c7a845b440b9036

Chain sequence(s)	A: SASASLGASVKLTCIVSSEYSFYAIAWHRQQPGKGPQYLMKLNNDGSHSKGDGIPDRFSGSSSGAERYLTISSLQSDDEADYYCQTWGTGIHVFGTGTKVTVL
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7a845b440b9036/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)

• Minimal score value: -2.5238
• Maximal score value: 2.305
• Average score: -0.4239
• Total score value: -43.6658

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	S	A	-0.8849
2	A	A	-0.9427
3	S	A	-0.2482
4	A	A	0.3432
5	S	A	0.9376
6	L	A	1.3193
7	G	A	-0.0323
8	A	A	0.1183
9	S	A	-0.7327
10	V	A	0.0000
11	K	A	-1.7870
12	L	A	0.0000
13	T	A	-0.0699
14	C	A	0.0000
15	I	A	1.5966
16	V	A	0.0000
17	S	A	-0.0708
18	S	A	-0.5624
19	E	A	-1.3245
20	Y	A	0.4014
21	S	A	0.3240
22	F	A	1.3554
23	Y	A	0.8701
24	A	A	-0.0308
25	I	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	H	A	0.0000
29	R	A	-1.0491
30	Q	A	-1.7112
31	Q	A	-2.0711
32	P	A	-1.4728
33	G	A	-1.6315
34	K	A	-2.5238
35	G	A	-1.7509
36	P	A	-1.2207
37	Q	A	-0.7725
38	Y	A	-0.1177
39	L	A	0.0000
40	M	A	0.0000
41	K	A	-1.1537
42	L	A	0.0000
43	N	A	-1.2248
44	N	A	-1.2566
45	D	A	-2.1412
46	G	A	-1.7424
47	S	A	-1.3479
48	H	A	-1.5285
49	S	A	-1.4137
50	K	A	-2.0000
51	G	A	-1.6307
52	D	A	-2.2044
53	G	A	-1.7588
54	I	A	0.0000
55	P	A	-1.6094
56	D	A	-2.2310
57	R	A	-1.4445
58	F	A	0.0000
59	S	A	-1.0555
60	G	A	0.0000
61	S	A	-1.0473
62	S	A	-1.1300
63	S	A	-0.9641
64	G	A	-0.6360
65	A	A	-0.0199
66	E	A	-0.3330
67	R	A	0.0000
68	Y	A	-0.2758
69	L	A	0.0000
70	T	A	-0.8750
71	I	A	0.0000
72	S	A	-0.9561
73	S	A	-0.5623
74	L	A	0.0000
75	Q	A	-1.1429
76	S	A	-1.2006
77	D	A	-2.4489
78	D	A	0.0000
79	E	A	-2.0384
80	A	A	0.0000
81	D	A	-1.4081
82	Y	A	0.0000
83	Y	A	0.1745
84	C	A	1.0603
85	Q	A	0.0000
86	T	A	1.0598
87	W	A	1.0183
88	G	A	0.5309
89	T	A	0.0788
90	G	A	0.1612
91	I	A	1.4370
92	H	A	1.0099
93	V	A	2.3050
94	F	A	2.1845
95	G	A	1.2857
96	T	A	0.2000
97	G	A	-0.3832
98	T	A	-0.9385
99	K	A	-1.8454
100	V	A	0.0000
101	T	A	-0.4972
102	V	A	0.3296
103	L	A	1.6861

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	-0.2923	3.8986
4.5	-0.3539	3.9008
5.0	-0.4221	3.9074
5.5	-0.4876	3.9254
6.0	-0.5389	3.9646
6.5	-0.5663	4.0237
7.0	-0.5711	4.0804
7.5	-0.5618	4.1153
8.0	-0.5426	4.1305
8.5	-0.5131	4.1359
9.0	-0.474	4.1377