Project name: cbcc4bee5ae5b24

Chain sequence(s)	H: QIQLVQSGPEVKKPGETVKISCKASGYAFTTYAMSWVKQAPGKGLEWMGWINTYSGVPTYADDFKGRFAFSLETSASTAYLQINNLKNEDTATYFCARWGDYDDFTYWGQGTLVTVSA; L: DVVMTQTPLTLSVTIGQPASLSCKSSQSLLYSDGKTYLTWLLQRPGQSPKRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCLQNTHFPYTFGGGTKLDVK
Selected Chain(s)	L,H
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:03:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cbcc4bee5ae5b24/tmp/folded.pdb                (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:19)

• Minimal score value: -3.407
• Maximal score value: 1.572
• Average score: -0.5747
• Total score value: -132.1839

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	D	L	-1.1395
2	V	L	0.0000
3	V	L	0.9312
4	M	L	0.0000
5	T	L	0.0520
6	Q	L	0.0000
7	T	L	0.0795
8	P	L	0.4081
9	L	L	1.1002
10	T	L	0.0667
11	L	L	-0.3473
12	S	L	-0.8200
13	V	L	0.0000
14	T	L	-0.5430
15	I	L	0.2582
16	G	L	-0.8667
17	Q	L	-1.3553
18	P	L	-1.6117
19	A	L	0.0000
20	S	L	-0.8378
21	L	L	0.0000
22	S	L	-0.6628
23	C	L	0.0000
24	K	L	-1.2814
25	S	L	0.0000
26	S	L	-0.7339
27	Q	L	-1.3732
27A	S	L	-0.5552
27B	L	L	0.0000
27C	L	L	0.9860
27D	Y	L	0.6012
27E	S	L	-0.3951
28	D	L	-1.3471
29	G	L	-0.8318
30	K	L	-0.5822
31	T	L	0.2176
32	Y	L	0.0000
33	L	L	0.0000
34	T	L	0.0000
35	W	L	0.0000
36	L	L	0.0000
37	L	L	0.0000
38	Q	L	0.0000
39	R	L	-1.3595
40	P	L	-0.8651
41	G	L	-1.2388
42	Q	L	-1.8430
43	S	L	-1.4060
44	P	L	0.0000
45	K	L	-1.7421
46	R	L	-0.7222
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.0216
50	L	L	-0.0179
51	V	L	-0.2192
52	S	L	-0.6509
53	K	L	-1.1902
54	L	L	-0.5773
55	D	L	-0.6200
56	S	L	-0.5431
57	G	L	-0.6639
58	V	L	-0.5069
59	P	L	-1.0510
60	D	L	-1.9017
61	R	L	-2.0669
62	F	L	0.0000
63	S	L	-1.2920
64	G	L	0.0000
65	S	L	-0.9985
66	G	L	-1.0901
67	S	L	-0.7689
68	G	L	-0.5617
69	T	L	-1.3527
70	D	L	-2.2338
71	F	L	0.0000
72	T	L	-1.0326
73	L	L	0.0000
74	K	L	-1.9308
75	I	L	0.0000
76	S	L	-2.2009
77	R	L	-2.5133
78	V	L	0.0000
79	E	L	-1.8044
80	A	L	-1.1817
81	E	L	-1.8910
82	D	L	0.0000
83	L	L	-1.0800
84	G	L	0.0000
85	V	L	-0.3702
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	L	L	0.0000
90	Q	L	0.0000
91	N	L	0.0000
92	T	L	0.5421
93	H	L	0.3507
94	F	L	1.3467
95	P	L	0.4824
96	Y	L	0.3673
97	T	L	0.1190
98	F	L	0.0382
99	G	L	0.0000
100	G	L	-0.3483
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.9851
104	L	L	0.0000
105	D	L	-1.3682
106	V	L	-1.0159
107	K	L	-1.4080
1	Q	H	-1.5332
2	I	H	-0.9164
3	Q	H	-1.5277
4	L	H	0.0000
5	V	H	-0.2129
6	Q	H	0.0000
7	S	H	-0.6328
8	G	H	-0.5812
9	P	H	-0.0989
10	E	H	0.0098
11	V	H	1.0141
12	K	H	-1.1870
13	K	H	-2.4459
14	P	H	-2.6402
15	G	H	-2.7153
16	E	H	-2.8859
17	T	H	-2.2561
18	V	H	0.0000
19	K	H	-1.9435
20	I	H	0.0000
21	S	H	-0.7794
22	C	H	0.0000
23	K	H	-1.2835
24	A	H	0.0000
25	S	H	-1.0152
26	G	H	-1.0212
27	Y	H	-0.2997
28	A	H	0.0842
29	F	H	0.0000
30	T	H	0.4144
31	T	H	0.1652
32	Y	H	0.1872
33	A	H	-0.0319
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	K	H	-1.0759
39	Q	H	-1.2777
40	A	H	-1.4574
41	P	H	-1.2508
42	G	H	-1.5426
43	K	H	-2.4377
44	G	H	-1.6984
45	L	H	0.0000
46	E	H	-2.1561
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	W	H	0.3161
51	I	H	0.0000
52	N	H	0.4017
52A	T	H	0.0000
53	Y	H	1.2910
54	S	H	0.6893
55	G	H	0.3830
56	V	H	1.5720
57	P	H	0.6392
58	T	H	-0.0177
59	Y	H	-0.8957
60	A	H	-1.6415
61	D	H	-3.2402
62	D	H	-3.4070
63	F	H	0.0000
64	K	H	-3.0547
65	G	H	-2.0995
66	R	H	-1.7666
67	F	H	0.0000
68	A	H	-0.7567
69	F	H	0.0000
70	S	H	-0.3694
71	L	H	-0.4768
72	E	H	-1.5749
73	T	H	-0.7828
74	S	H	-0.6542
75	A	H	-0.8168
76	S	H	-0.8141
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.6903
80	L	H	0.0000
81	Q	H	-1.2480
82	I	H	0.0000
82A	N	H	-2.0366
82B	N	H	-2.6816
82C	L	H	0.0000
83	K	H	-3.3307
84	N	H	-3.0496
85	E	H	-2.8435
86	D	H	0.0000
87	T	H	-1.0576
88	A	H	0.0000
89	T	H	-0.0498
90	Y	H	0.0000
91	F	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	R	H	0.0000
95	W	H	0.0000
96	G	H	-0.7044
97	D	H	-1.5628
98	Y	H	-0.4454
99	D	H	-0.2042
100	D	H	0.0000
100A	F	H	0.0000
101	T	H	-0.2496
102	Y	H	-0.1940
103	W	H	-0.3751
104	G	H	0.0000
105	Q	H	-1.2354
106	G	H	-0.5518
107	T	H	0.0000
108	L	H	0.4545
109	V	H	0.0000
110	T	H	-0.2879
111	V	H	0.0000
112	S	H	-1.1327
113	A	H	-0.6292

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	-0.3977	4.0753
4.5	-0.4473	3.9948
5.0	-0.5053	3.9048
5.5	-0.56	3.817
6.0	-0.5986	3.742
6.5	-0.6123	3.6839
7.0	-0.6017	3.6299
7.5	-0.5752	3.5631
8.0	-0.5398	3.4835
8.5	-0.4979	3.4053
9.0	-0.4491	3.3451