Project name: 1d8aa134b6238ac

Chain sequence(s)	A: VLTQPPSASGTPGQRVTVSCSGSSSNIGRTSVNWYQQLPGTAPKLLIYNINERPSGVPDRFSGSKSGTSASLAISGLQSEDEADYFCAAWDDSLNGCIFGGGTKLTVL
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d8aa134b6238ac/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)

• Minimal score value: -2.6181
• Maximal score value: 1.8751
• Average score: -0.5819
• Total score value: -62.8428

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	1.8751
2	L	A	0.0000
3	T	A	0.2674
4	Q	A	0.0000
5	P	A	-0.6866
6	P	A	-0.9877
7	S	A	-1.1195
8	A	A	-0.8534
9	S	A	-0.5494
10	G	A	0.0000
11	T	A	-0.4304
12	P	A	-1.0371
13	G	A	-1.7339
14	Q	A	-2.3679
15	R	A	-2.6181
16	V	A	0.0000
17	T	A	-0.6568
18	V	A	0.0000
19	S	A	-0.2850
20	C	A	0.0000
21	S	A	-0.2034
22	G	A	0.0833
23	S	A	-0.3563
24	S	A	-1.0762
25	S	A	-0.6087
26	N	A	0.0000
27	I	A	0.0000
28	G	A	-1.5574
29	R	A	-2.0910
30	T	A	-1.1203
31	S	A	-0.8751
32	V	A	0.0000
33	N	A	-0.4081
34	W	A	0.0000
35	Y	A	0.1904
36	Q	A	0.0000
37	Q	A	-0.9012
38	L	A	-0.7710
39	P	A	-0.6060
40	G	A	-0.5931
41	T	A	-0.5019
42	A	A	-0.3955
43	P	A	-0.6179
44	K	A	-0.7804
45	L	A	-0.0133
46	L	A	0.0000
47	I	A	0.0000
48	Y	A	-1.0977
49	N	A	-1.8766
50	I	A	-1.3916
51	N	A	-2.3498
52	E	A	-2.5108
53	R	A	-2.0544
54	P	A	-0.7167
55	S	A	-0.7376
56	G	A	-0.8297
57	V	A	-0.9910
58	P	A	-1.3193
59	D	A	-2.2175
60	R	A	-1.6225
61	F	A	0.0000
62	S	A	-1.2553
63	G	A	-1.2099
64	S	A	-1.1457
65	K	A	-1.1753
66	S	A	-0.7939
67	G	A	-1.1501
68	T	A	-1.0007
69	S	A	-0.7157
70	A	A	0.0000
71	S	A	-0.5222
72	L	A	0.0000
73	A	A	-0.6284
74	I	A	0.0000
75	S	A	-1.8281
76	G	A	-1.6087
77	L	A	0.0000
78	Q	A	-1.8488
79	S	A	-1.6441
80	E	A	-2.4858
81	D	A	0.0000
82	E	A	-2.1428
83	A	A	0.0000
84	D	A	-1.2533
85	Y	A	0.0000
86	F	A	0.0859
87	C	A	0.0000
88	A	A	0.0000
89	A	A	0.0000
90	W	A	0.7329
91	D	A	0.0000
92	D	A	-0.7088
93	S	A	-0.0646
94	L	A	0.8712
95	N	A	-0.5140
96	G	A	0.3040
97	C	A	1.3358
98	I	A	1.7733
99	F	A	1.8390
100	G	A	0.0000
101	G	A	-0.1530
102	G	A	0.0000
103	T	A	0.0000
104	K	A	-2.2356
105	L	A	0.0000
106	T	A	-0.5174
107	V	A	-0.3700
108	L	A	1.2889

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	-0.3524	3.905
4.5	-0.3861	3.905
5.0	-0.4286	3.905
5.5	-0.4731	3.905
6.0	-0.5115	3.905
6.5	-0.5356	3.905
7.0	-0.5427	3.905
7.5	-0.5369	3.905
8.0	-0.5237	3.905
8.5	-0.5053	3.905
9.0	-0.4821	3.9049