Project name: 802f157475b1fbf

Chain sequence(s)	A: HSALTQPASVSGSLGQSITISCTGTSSDVGGYNYVSWFQQHPGTAPKLIISEVRNRPSGVSDRFSGSKSANTASLTISGLQAEDEADYYCSSYTSSNSVVFGGGTKLTVL
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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/802f157475b1fbf/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -2.8516
• Maximal score value: 1.9895
• Average score: -0.459
• Total score value: -50.4936

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	H	A	-0.9768
2	S	A	-0.1138
3	A	A	0.0325
4	L	A	0.0000
5	T	A	-0.0919
6	Q	A	-0.3223
7	P	A	-0.4444
8	A	A	-0.5363
9	S	A	-0.6962
10	V	A	-0.3607
11	S	A	-0.1746
12	G	A	0.0000
13	S	A	0.6024
14	L	A	0.9816
15	G	A	-0.5627
16	Q	A	-1.0251
17	S	A	-0.8563
18	I	A	0.0000
19	T	A	-0.1712
20	I	A	0.0000
21	S	A	-0.2723
22	C	A	0.0000
23	T	A	-0.4150
24	G	A	-0.2354
25	T	A	-0.4875
26	S	A	-0.5179
27	S	A	-0.2880
28	D	A	0.0000
29	V	A	0.0000
30	G	A	-0.5849
31	G	A	-0.2060
32	Y	A	0.2763
33	N	A	-1.1404
34	Y	A	-0.0202
35	V	A	0.0000
36	S	A	-0.2620
37	W	A	0.0000
38	F	A	0.1685
39	Q	A	0.0000
40	Q	A	-1.1778
41	H	A	-1.5438
42	P	A	-0.8959
43	G	A	-0.7437
44	T	A	-0.7195
45	A	A	-0.5692
46	P	A	-0.8727
47	K	A	-1.0599
48	L	A	-0.0747
49	I	A	0.0000
50	I	A	0.0000
51	S	A	-1.4095
52	E	A	-2.1759
53	V	A	-1.8950
54	R	A	-2.8516
55	N	A	-2.1730
56	R	A	-1.8451
57	P	A	-0.7518
58	S	A	-0.6150
59	G	A	-0.8068
60	V	A	-0.8264
61	S	A	-1.2439
62	D	A	-2.1784
63	R	A	-1.4678
64	F	A	0.0000
65	S	A	-1.3182
66	G	A	-1.3747
67	S	A	-1.3651
68	K	A	-1.3891
69	S	A	-0.6352
70	A	A	-0.4542
71	N	A	-0.7470
72	T	A	-0.6132
73	A	A	0.0000
74	S	A	-0.5705
75	L	A	0.0000
76	T	A	-0.3317
77	I	A	0.0000
78	S	A	-1.0399
79	G	A	-0.7732
80	L	A	0.0000
81	Q	A	-1.0404
82	A	A	-0.8877
83	E	A	-2.3369
84	D	A	0.0000
85	E	A	-1.9392
86	A	A	0.0000
87	D	A	-1.2688
88	Y	A	0.0000
89	Y	A	0.1642
90	C	A	0.0000
91	S	A	0.0000
92	S	A	0.0000
93	Y	A	1.1971
94	T	A	0.0883
95	S	A	-0.3913
96	S	A	-0.6724
97	N	A	-0.9400
98	S	A	-0.0449
99	V	A	1.6857
100	V	A	1.4247
101	F	A	1.9895
102	G	A	0.5412
103	G	A	-0.2751
104	G	A	-0.3861
105	T	A	0.0000
106	K	A	-1.7159
107	L	A	0.0000
108	T	A	-0.2927
109	V	A	0.2253
110	L	A	1.5918

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	-0.4545	4.121
4.5	-0.4855	4.121
5.0	-0.5242	4.121
5.5	-0.5624	4.121
6.0	-0.5908	4.121
6.5	-0.6029	4.121
7.0	-0.5998	4.121
7.5	-0.5883	4.121
8.0	-0.5732	4.1209
8.5	-0.5557	4.1209
9.0	-0.5354	4.1208