Project name: a8435aa841342b3

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGFTLSDYYMSWVRQAPGKGLEWMGIIYPGDSDTRYSPSFQGHVTISRDDSKNTLYLQMNSLRAEDTAVYYCTRWGAGKDVWGQGTTVTVSS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a8435aa841342b3/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -2.9516
• Maximal score value: 1.143
• Average score: -0.7477
• Total score value: -86.7307

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	-2.1127
2	V	A	-1.1894
3	Q	A	-1.2500
4	L	A	0.0000
5	V	A	1.0255
6	E	A	0.0000
7	S	A	-0.4261
8	G	A	-0.8224
9	G	A	-0.3819
10	G	A	0.4164
11	L	A	1.1430
12	V	A	-0.0838
13	Q	A	-1.4077
14	P	A	-1.8248
15	G	A	-1.6487
16	G	A	-1.1699
17	S	A	-1.6199
18	L	A	-1.1537
19	R	A	-2.3437
20	L	A	0.0000
21	S	A	-0.4647
22	C	A	0.0000
23	A	A	-0.1455
24	A	A	0.0000
25	S	A	-0.8621
26	G	A	-1.2650
27	F	A	-0.7503
28	T	A	-0.9105
29	L	A	0.0000
30	S	A	-1.6929
31	D	A	-1.7795
32	Y	A	-0.0468
33	Y	A	0.5772
34	M	A	0.0000
35	S	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.5990
40	A	A	-1.2113
41	P	A	-1.3327
42	G	A	-1.4435
43	K	A	-2.1372
44	G	A	-0.9610
45	L	A	0.5252
46	E	A	-0.2573
47	W	A	0.5193
48	M	A	0.0000
49	G	A	0.0000
50	I	A	0.0000
51	I	A	0.0000
52	Y	A	-0.6915
53	P	A	-1.0887
54	G	A	-1.9551
55	D	A	-2.4302
56	S	A	-1.7933
57	D	A	-1.6477
58	T	A	-1.3347
59	R	A	-2.0753
60	Y	A	-1.1711
61	S	A	-0.7682
62	P	A	-1.0348
63	S	A	-0.7503
64	F	A	0.0000
65	Q	A	-1.8540
66	G	A	-1.3518
67	H	A	-1.2758
68	V	A	0.0000
69	T	A	-1.1539
70	I	A	0.0000
71	S	A	-0.7031
72	R	A	-1.3580
73	D	A	-2.2526
74	D	A	-2.9516
75	S	A	-2.1909
76	K	A	-2.7097
77	N	A	-2.0446
78	T	A	0.0000
79	L	A	0.0000
80	Y	A	0.0000
81	L	A	0.0000
82	Q	A	-1.6963
83	M	A	0.0000
84	N	A	-2.2048
85	S	A	-1.5760
86	L	A	0.0000
87	R	A	-2.8136
88	A	A	-1.9584
89	E	A	-2.4051
90	D	A	0.0000
91	T	A	-0.7636
92	A	A	0.0000
93	V	A	0.2883
94	Y	A	0.0000
95	Y	A	0.4800
96	C	A	0.0000
97	T	A	0.0000
98	R	A	-0.1148
99	W	A	0.4883
100	G	A	-0.3789
101	A	A	-0.8171
102	G	A	-1.4365
103	K	A	-2.1982
104	D	A	-1.4523
105	V	A	-0.5592
106	W	A	0.2149
107	G	A	0.0120
108	Q	A	-0.7263
109	G	A	0.0000
110	T	A	-0.1087
111	T	A	0.1340
112	V	A	0.0000
113	T	A	-0.0935
114	V	A	0.0000
115	S	A	-0.8249
116	S	A	-0.5457

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	-0.4295	2.8667
4.5	-0.4864	2.781
5.0	-0.5526	2.6927
5.5	-0.6194	2.6168
6.0	-0.678	2.5654
6.5	-0.7227	2.5386
7.0	-0.7541	2.5266
7.5	-0.7756	2.5223
8.0	-0.7888	2.5258
8.5	-0.7923	2.5439
9.0	-0.7856	2.5857