Project name: f6882b8343e6e4

Chain sequence(s)	A: VHVAQTPRSATKESGETLTINCALRDTSYGLHSTAWYRQTPGQSRRDQLTIGGRYVKTVNKPQKTFSLQIRNLVVEDTATYTCRGWVGGREGYEGAGTKLTVKP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f6882b8343e6e4/tmp/folded.pdb                 (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -3.1112
• Maximal score value: 0.3781
• Average score: -1.0161
• Total score value: -105.6753

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	0.0209
2	H	A	-0.9233
3	V	A	0.0000
4	A	A	-0.6768
5	Q	A	0.0000
6	T	A	-1.0447
7	P	A	-1.5056
8	R	A	-2.4258
9	S	A	-1.8815
10	A	A	-1.1158
11	T	A	-1.2308
12	K	A	-1.8622
13	E	A	-2.9138
14	S	A	-2.2048
15	G	A	-2.2195
16	E	A	-2.4051
17	T	A	-1.8269
18	L	A	0.0000
19	T	A	-0.5407
20	I	A	0.0000
21	N	A	-0.9748
22	C	A	0.0000
23	A	A	-1.2983
24	L	A	0.0000
25	R	A	-1.8039
26	D	A	-1.8557
27	T	A	-0.7323
28	S	A	-0.1576
29	Y	A	0.3781
30	G	A	-0.8616
31	L	A	0.0000
32	H	A	-1.1385
33	S	A	-0.6289
34	T	A	-0.2110
35	A	A	0.0000
36	W	A	0.0000
37	Y	A	-1.5161
38	R	A	-1.9774
39	Q	A	-2.2915
40	T	A	-1.7252
41	P	A	-0.9574
42	G	A	-1.1594
43	Q	A	-1.9643
44	S	A	-1.8724
45	R	A	-3.1112
46	R	A	-2.9694
47	D	A	-3.0417
48	Q	A	-2.2100
49	L	A	-0.7967
50	T	A	-0.2169
51	I	A	0.2274
52	G	A	-0.3565
53	G	A	-0.7945
54	R	A	-1.3349
55	Y	A	-0.4885
56	V	A	-0.1172
57	K	A	-0.1549
58	T	A	-0.2517
59	V	A	-0.3500
60	N	A	-1.4200
61	K	A	-2.3598
62	P	A	-1.7785
63	Q	A	-2.1721
64	K	A	-1.8279
65	T	A	-1.2420
66	F	A	0.0000
67	S	A	-0.4579
68	L	A	0.0000
69	Q	A	-0.8029
70	I	A	0.0000
71	R	A	-2.1088
72	N	A	-2.4957
73	L	A	0.0000
74	V	A	-0.8198
75	V	A	-0.4589
76	E	A	-1.3397
77	D	A	0.0000
78	T	A	-0.9029
79	A	A	0.0000
80	T	A	-1.3232
81	Y	A	0.0000
82	T	A	-0.9357
83	C	A	0.0000
84	R	A	-0.4524
85	G	A	0.0000
86	W	A	-0.8145
87	V	A	-0.4751
88	G	A	-1.2276
89	G	A	-1.7592
90	R	A	-2.5015
91	E	A	-1.9346
92	G	A	-1.0114
93	Y	A	-0.3519
94	E	A	-0.8540
95	G	A	-0.8401
96	A	A	-0.8132
97	G	A	0.0000
98	T	A	0.0000
99	K	A	-2.3775
100	L	A	0.0000
101	T	A	-1.1742
102	V	A	0.0000
103	K	A	-1.9914
104	P	A	-1.1796

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	-1.1034	1.0095
4.5	-1.154	1.0095
5.0	-1.2107	1.0095
5.5	-1.2598	1.0095
6.0	-1.2907	1.0095
6.5	-1.2975	1.0095
7.0	-1.2826	1.0095
7.5	-1.2552	1.0095
8.0	-1.2222	1.0095
8.5	-1.1851	1.0423
9.0	-1.1428	1.2691