Project name: b269072aca63de6

Chain sequence(s)	A: SNKLTHPPSVSLSQVYTPRIPCGGHDIVSKSVHWYQQKPVQAPLLVMSYDDVRPSGIPERFSGSNSGNTATLTISRVEAGDEADYYCQVWDTSRDHREFGGGTKLTVL
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b269072aca63de6/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -3.4796
• Maximal score value: 1.2293
• Average score: -0.6618
• Total score value: -71.4721

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	-1.0962
2	N	A	-2.0196
3	K	A	-2.0673
4	L	A	0.0000
5	T	A	-0.6379
6	H	A	-0.7843
7	P	A	-0.6374
8	P	A	-0.9557
9	S	A	-0.9978
10	V	A	-0.5762
11	S	A	0.0782
12	L	A	0.6891
13	S	A	0.6032
14	Q	A	-0.4023
15	V	A	1.2293
16	Y	A	1.1161
17	T	A	-0.2814
18	P	A	0.0000
19	R	A	-1.6953
20	I	A	0.0000
21	P	A	-0.7527
22	C	A	0.0000
23	G	A	-1.3488
24	G	A	-1.8950
25	H	A	-2.6107
26	D	A	-2.5098
27	I	A	0.0000
28	V	A	0.1851
29	S	A	-0.4111
30	K	A	-0.5628
31	S	A	0.0501
32	V	A	0.0000
33	H	A	0.0000
34	W	A	0.0000
35	Y	A	0.5100
36	Q	A	-0.4456
37	Q	A	-0.9772
38	K	A	-1.3841
39	P	A	-0.4149
40	V	A	0.8352
41	Q	A	-0.5596
42	A	A	-0.1597
43	P	A	0.0273
44	L	A	0.9295
45	L	A	0.8616
46	V	A	0.0000
47	M	A	0.0000
48	S	A	0.0000
49	Y	A	0.7785
50	D	A	-0.4333
51	D	A	-1.3625
52	V	A	0.1770
53	R	A	-0.9475
54	P	A	-0.3593
55	S	A	-0.6363
56	G	A	-0.8724
57	I	A	-0.6480
58	P	A	-1.2832
59	E	A	-2.2002
60	R	A	-1.7377
61	F	A	0.0000
62	S	A	-1.3264
63	G	A	-1.0521
64	S	A	-0.5749
65	N	A	-0.5517
66	S	A	-0.6073
67	G	A	-1.1421
68	N	A	-2.1154
69	T	A	-1.1031
70	A	A	0.0000
71	T	A	-0.9922
72	L	A	0.0000
73	T	A	-1.1095
74	I	A	0.0000
75	S	A	-1.4846
76	R	A	-1.7508
77	V	A	0.0000
78	E	A	-1.8080
79	A	A	-0.8588
80	G	A	-1.1354
81	D	A	0.0000
82	E	A	-1.6907
83	A	A	0.0000
84	D	A	-1.9278
85	Y	A	0.0000
86	Y	A	0.3124
87	C	A	0.0000
88	Q	A	0.0000
89	V	A	0.0000
90	W	A	-1.1719
91	D	A	-2.3123
92	T	A	-1.9654
93	S	A	-1.8741
94	R	A	-3.3097
95	D	A	-3.4796
96	H	A	-3.0557
97	R	A	-2.4546
98	E	A	-0.8038
99	F	A	1.0821
100	G	A	0.0000
101	G	A	-0.5655
102	G	A	-0.5640
103	T	A	0.0000
104	K	A	-2.3192
105	L	A	0.0000
106	T	A	-0.4832
107	V	A	0.1360
108	L	A	1.1808

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	-0.6132	2.844
4.5	-0.6659	2.8169
5.0	-0.7303	2.7841
5.5	-0.7936	2.7575
6.0	-0.8455	2.7512
6.5	-0.882	2.7746
7.0	-0.906	2.8239
7.5	-0.9223	2.888
8.0	-0.9338	2.9583
8.5	-0.9403	3.0303
9.0	-0.9387	3.1023