Project name: A5B2B5C4

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAVSGTTFNINVMSWYRQAPGKERELVSVIHSGGITNYADSVKGRFTISDDNSKNTIILQMNSLRPEDTAVYYCHGSSGFRDYWGQGTLVTVSS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/91d869e1bd4738b/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -3.6743
• Maximal score value: 1.7307
• Average score: -0.7271
• Total score value: -83.6203

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	E	A	-2.2123
2	V	A	0.0000
3	Q	A	-1.4644
4	L	A	0.0000
5	V	A	1.1131
6	E	A	0.3552
7	S	A	-0.2141
8	G	A	-0.9188
9	G	A	-0.0088
10	G	A	0.6375
11	L	A	1.4535
12	V	A	-0.0450
13	Q	A	-1.3538
14	P	A	-1.7262
15	G	A	-1.5159
16	G	A	-0.9957
17	S	A	-1.3123
18	L	A	-0.9394
19	R	A	-2.1402
20	L	A	0.0000
21	S	A	-0.4880
22	C	A	0.0000
23	A	A	-0.2673
24	V	A	0.0000
25	S	A	-1.2261
26	G	A	-1.3690
27	T	A	-0.8428
28	T	A	-0.5791
29	F	A	-0.0497
30	N	A	-0.9854
31	I	A	-0.8336
32	N	A	-1.2080
33	V	A	-0.4468
34	M	A	0.0000
35	S	A	0.0000
36	W	A	0.0000
37	Y	A	0.1118
38	R	A	0.0000
39	Q	A	-1.7001
40	A	A	-1.6789
41	P	A	-1.3957
42	G	A	-1.9612
43	K	A	-3.4008
44	E	A	-3.6743
45	R	A	-2.7232
46	E	A	-1.8488
47	L	A	-0.0287
48	V	A	0.0000
49	S	A	0.0000
50	V	A	0.2171
51	I	A	0.0000
52	H	A	-0.4350
53	S	A	-0.8049
54	G	A	-0.4139
55	G	A	-0.1572
56	I	A	1.2474
57	T	A	0.1472
58	N	A	-1.1495
59	Y	A	-1.3046
60	A	A	-1.4473
61	D	A	-2.5450
62	S	A	-1.7663
63	V	A	0.0000
64	K	A	-2.8079
65	G	A	-1.7704
66	R	A	-1.5609
67	F	A	0.0000
68	T	A	-0.9252
69	I	A	0.0000
70	S	A	-0.6187
71	D	A	-2.0453
72	D	A	-2.2380
73	N	A	-2.7417
74	S	A	-2.1652
75	K	A	-2.9588
76	N	A	-2.6703
77	T	A	-1.5512
78	I	A	0.0000
79	I	A	-0.6229
80	L	A	0.0000
81	Q	A	-1.1806
82	M	A	0.0000
83	N	A	-1.5023
84	S	A	-1.4013
85	L	A	0.0000
86	R	A	-2.8469
87	P	A	-2.1282
88	E	A	-2.5080
89	D	A	0.0000
90	T	A	-0.5150
91	A	A	0.0000
92	V	A	0.7456
93	Y	A	0.0000
94	Y	A	0.3028
95	C	A	0.0000
96	H	A	0.0000
97	G	A	0.0000
98	S	A	-0.6829
99	S	A	-0.5405
100	G	A	-0.1367
101	F	A	1.0258
102	R	A	-0.4994
103	D	A	-1.4962
104	Y	A	0.0000
105	W	A	-0.0440
106	G	A	-0.0577
107	Q	A	-0.8105
108	G	A	0.1579
109	T	A	0.6076
110	L	A	1.7307
111	V	A	0.0000
112	T	A	0.3506
113	V	A	0.0000
114	S	A	-0.7519
115	S	A	-0.4674

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	-0.557	3.4892
4.5	-0.6137	3.4021
5.0	-0.6768	3.3077
5.5	-0.7366	3.2107
6.0	-0.784	3.1129
6.5	-0.8121	3.0151
7.0	-0.8216	2.918
7.5	-0.8191	2.8233
8.0	-0.809	2.7353
8.5	-0.7912	2.6632
9.0	-0.765	2.6168