Project name: 6ab0d5fe3ae17b8

Chain sequence(s)	A: VSELTQDPAVSVALGQTVRITCQGDSLRNFYASWYQQKPGQAPTLVIYGLSKRPSGIPDRFSASSSGNTASLTITGAQAEDEADYYCNSRDRSGNHVNVLFGGGTKLTVL
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/6ab0d5fe3ae17b8/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)

• Minimal score value: -3.2507
• Maximal score value: 1.576
• Average score: -0.7551
• Total score value: -83.0656

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	V	A	1.0360
2	S	A	-0.9561
3	E	A	-1.5293
4	L	A	0.0000
5	T	A	-1.1337
6	Q	A	-1.5532
7	D	A	-2.3299
8	P	A	-1.6379
9	A	A	-1.2405
10	V	A	-0.8629
11	S	A	-0.1331
12	V	A	0.0000
13	A	A	0.6756
14	L	A	0.8865
15	G	A	-0.3397
16	Q	A	-0.8695
17	T	A	-1.0381
18	V	A	0.0000
19	R	A	-1.8596
20	I	A	0.0000
21	T	A	-1.0705
22	C	A	0.0000
23	Q	A	-2.1484
24	G	A	-2.3760
25	D	A	-3.0782
26	S	A	0.0000
27	L	A	0.0000
28	R	A	-3.2507
29	N	A	-2.7530
30	F	A	-1.1662
31	Y	A	0.7549
32	A	A	0.0000
33	S	A	0.5585
34	W	A	0.0000
35	Y	A	0.2662
36	Q	A	-0.6904
37	Q	A	-1.2921
38	K	A	-1.8465
39	P	A	-1.2710
40	G	A	-1.3388
41	Q	A	-1.7686
42	A	A	-0.9174
43	P	A	-0.6745
44	T	A	-0.1750
45	L	A	0.4159
46	V	A	0.0000
47	I	A	0.0000
48	Y	A	0.2329
49	G	A	0.3727
50	L	A	0.7959
51	S	A	-0.4740
52	K	A	-1.7877
53	R	A	-1.7876
54	P	A	-0.8266
55	S	A	-0.7716
56	G	A	-0.7976
57	I	A	-0.8288
58	P	A	-1.2315
59	D	A	-2.1371
60	R	A	-1.2915
61	F	A	0.0000
62	S	A	-1.0587
63	A	A	-0.3914
64	S	A	0.0213
65	S	A	-0.3908
66	S	A	-0.9691
67	G	A	-2.0602
68	N	A	-2.4696
69	T	A	-1.3746
70	A	A	0.0000
71	S	A	0.0000
72	L	A	0.0000
73	T	A	-0.9068
74	I	A	0.0000
75	T	A	-1.0834
76	G	A	-0.6421
77	A	A	0.0000
78	Q	A	-1.0228
79	A	A	-0.8883
80	E	A	-2.3065
81	D	A	0.0000
82	E	A	-1.9067
83	A	A	0.0000
84	D	A	0.0000
85	Y	A	0.0000
86	Y	A	0.2696
87	C	A	0.0000
88	N	A	0.0000
89	S	A	0.0000
90	R	A	-1.6165
91	D	A	-2.7842
92	R	A	-3.1622
93	S	A	-2.2790
94	G	A	-1.8685
95	N	A	-2.3491
96	H	A	-2.2127
97	V	A	-1.6374
98	N	A	-1.5926
99	V	A	0.1209
100	L	A	0.6341
101	F	A	1.4837
102	G	A	0.0068
103	G	A	-0.7681
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-2.2461
107	L	A	0.0000
108	T	A	-0.1516
109	V	A	0.2007
110	L	A	1.5760

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	-0.6101	3.819
4.5	-0.6623	3.7714
5.0	-0.7228	3.7015
5.5	-0.7822	3.6209
6.0	-0.8307	3.5421
6.5	-0.8617	3.4779
7.0	-0.8767	3.438
7.5	-0.8826	3.4197
8.0	-0.8831	3.4129
8.5	-0.8771	3.4106
9.0	-0.8616	3.4098