Project name: a13e6200062fedc

Chain sequence(s)	A: IVLTQSPATLSLSPGERATLSCRASQSVSSYLAWYQQKPGQAPRLLIYDASNRATGIPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSNWPLLTFGGGTKVEIK
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                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a13e6200062fedc/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)

• Minimal score value: -2.9383
• Maximal score value: 1.6836
• Average score: -0.5707
• Total score value: -61.0646

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	I	A	0.8613
2	V	A	1.5754
3	L	A	0.0000
4	T	A	-0.5418
5	Q	A	-0.4977
6	S	A	-0.6957
7	P	A	-0.3730
8	A	A	-0.3550
9	T	A	-0.4359
10	L	A	-0.1312
11	S	A	-0.3732
12	L	A	-0.6132
13	S	A	-0.9880
14	P	A	-1.5642
15	G	A	-1.8727
16	E	A	-2.4198
17	R	A	-2.7166
18	A	A	0.0000
19	T	A	-0.6161
20	L	A	0.0000
21	S	A	-0.9860
22	C	A	0.0000
23	R	A	-2.5920
24	A	A	0.0000
25	S	A	-0.7404
26	Q	A	-1.4813
27	S	A	-1.3274
28	V	A	0.0000
29	S	A	-0.9046
30	S	A	-0.9231
31	Y	A	-0.2717
32	L	A	0.0000
33	A	A	0.0000
34	W	A	0.0000
35	Y	A	0.0036
36	Q	A	0.0000
37	Q	A	-1.2920
38	K	A	-1.6602
39	P	A	-1.1255
40	G	A	-1.3645
41	Q	A	-2.0523
42	A	A	-1.3601
43	P	A	-1.4326
44	R	A	-1.8691
45	L	A	-0.2955
46	L	A	0.0000
47	I	A	0.0000
48	Y	A	-0.6756
49	D	A	-1.8458
50	A	A	0.0000
51	S	A	-1.3585
52	N	A	-1.8740
53	R	A	-1.4383
54	A	A	-0.6984
55	T	A	-0.4840
56	G	A	-0.4788
57	I	A	-0.4594
58	P	A	-0.3472
59	A	A	-0.3399
60	R	A	-0.7307
61	F	A	0.0000
62	S	A	-0.6549
63	G	A	0.0000
64	S	A	-1.0443
65	G	A	-1.5251
66	S	A	-1.3660
67	G	A	-1.3101
68	T	A	-2.1131
69	D	A	-2.9383
70	F	A	0.0000
71	T	A	-0.9261
72	L	A	0.0000
73	T	A	-0.5877
74	I	A	0.0000
75	S	A	-1.4889
76	S	A	-1.7756
77	L	A	0.0000
78	E	A	-2.3973
79	P	A	-1.5398
80	E	A	-2.3191
81	D	A	0.0000
82	F	A	-0.6161
83	A	A	0.0000
84	V	A	-0.3116
85	Y	A	0.0000
86	Y	A	0.2511
87	C	A	0.0000
88	Q	A	0.0000
89	Q	A	0.0000
90	R	A	-0.4767
91	S	A	-0.3257
92	N	A	-0.3618
93	W	A	0.7543
94	P	A	0.7790
95	L	A	1.6836
96	L	A	1.5845
97	T	A	1.5249
98	F	A	1.6795
99	G	A	0.3645
100	G	A	-0.1194
101	G	A	-0.1872
102	T	A	0.0000
103	K	A	-0.7715
104	V	A	0.0000
105	E	A	-0.2471
106	I	A	0.7560
107	K	A	-0.8759

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	-0.3566	4.1397
4.5	-0.4004	4.1397
5.0	-0.4538	4.1397
5.5	-0.5092	4.1397
6.0	-0.5584	4.1397
6.5	-0.5946	4.1397
7.0	-0.6149	4.1397
7.5	-0.6229	4.1397
8.0	-0.6233	4.1397
8.5	-0.6173	4.1397
9.0	-0.6035	4.1397