Project name: 7b6885dd0d76e2b

Chain sequence(s)	A: QSVLTQPPSVSEAPRQRVSISCSGGRSNIGKNAVNWYQHVPGKAPRLLIYVDDMLPSGVSDRFSGSKSGTSASLAISGLQSEDEATYYCSAWDDSLNGWVFGGGTKLTVL
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b6885dd0d76e2b/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)

• Minimal score value: -2.9226
• Maximal score value: 2.6303
• Average score: -0.5895
• Total score value: -64.845

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	Q	A	-1.0178
2	S	A	0.3983
3	V	A	1.6159
4	L	A	0.0000
5	T	A	0.2199
6	Q	A	-0.2430
7	P	A	-0.6659
8	P	A	-0.9054
9	S	A	-0.9780
10	V	A	-0.5699
11	S	A	-0.3739
12	E	A	-0.9567
13	A	A	-0.7632
14	P	A	-1.4518
15	R	A	-2.8892
16	Q	A	-2.7676
17	R	A	-2.9107
18	V	A	0.0000
19	S	A	-0.7660
20	I	A	0.0000
21	S	A	-0.4184
22	C	A	0.0000
23	S	A	-0.2459
24	G	A	-0.3240
25	G	A	-1.5052
26	R	A	-2.9226
27	S	A	-2.1120
28	N	A	0.0000
29	I	A	0.0000
30	G	A	-2.1400
31	K	A	-2.5721
32	N	A	-1.3538
33	A	A	-0.2799
34	V	A	0.0000
35	N	A	0.5720
36	W	A	0.0000
37	Y	A	0.1202
38	Q	A	0.0000
39	H	A	-1.3240
40	V	A	-1.2368
41	P	A	-0.9287
42	G	A	-1.3791
43	K	A	-2.2566
44	A	A	-1.4763
45	P	A	-1.4609
46	R	A	-1.8597
47	L	A	-0.2310
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	0.8807
51	V	A	0.9909
52	D	A	-0.5183
53	D	A	-1.2480
54	M	A	0.3642
55	L	A	0.2672
56	P	A	0.0096
57	S	A	-0.1923
58	G	A	-0.6139
59	V	A	-0.5863
60	S	A	-1.0485
61	D	A	-1.9828
62	R	A	-1.5993
63	F	A	0.0000
64	S	A	-1.0816
65	G	A	-0.8159
66	S	A	-1.0190
67	K	A	-1.2206
68	S	A	-0.8684
69	G	A	-1.3481
70	T	A	-1.3571
71	S	A	-0.8724
72	A	A	0.0000
73	S	A	-0.7729
74	L	A	0.0000
75	A	A	-0.7222
76	I	A	0.0000
77	S	A	-2.0274
78	G	A	-1.9967
79	L	A	0.0000
80	Q	A	-1.7179
81	S	A	-1.5472
82	E	A	-2.3302
83	D	A	0.0000
84	E	A	-1.9282
85	A	A	0.0000
86	T	A	0.0000
87	Y	A	0.0000
88	Y	A	0.2651
89	C	A	0.0000
90	S	A	0.0000
91	A	A	0.0000
92	W	A	0.4029
93	D	A	0.0000
94	D	A	-1.7964
95	S	A	-0.9010
96	L	A	0.5011
97	N	A	-0.8502
98	G	A	0.1870
99	W	A	1.6434
100	V	A	2.1810
101	F	A	2.6303
102	G	A	0.0000
103	G	A	0.0513
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-2.0833
107	L	A	0.0000
108	T	A	-0.7443
109	V	A	-0.2821
110	L	A	1.2126

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	-0.5377	5.5837
4.5	-0.5866	5.5837
5.0	-0.6439	5.5837
5.5	-0.7009	5.5837
6.0	-0.7478	5.5837
6.5	-0.7769	5.5837
7.0	-0.7882	5.5837
7.5	-0.7885	5.5837
8.0	-0.7821	5.5837
8.5	-0.769	5.5837
9.0	-0.7475	5.5836