Project name: c10d4b516e57d6f

Chain sequence(s)	H: EVKLVESGGGLVKPGGSLKLSCAASGFTVSDYYMFWVRQTPGKRLEWVATISDGGSYTSYPDSVKGRFTISRDNAKNTLYLHMSSLKSEDTAIYYCARDSRDFAYWGQGTLVTVSS; L: DIVLTQSPLTLSVTIGQPASISCKSSQSLLDSDGKTYLNWLLQRPGQSPKRLIYLVSKLDSGVPDRFTGSGSGTDFTLKISRVEAEDLGVYYCWQGTHFPQTFGGGTKLEIK
Selected Chain(s)	H,L
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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c10d4b516e57d6f/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:01)

• Minimal score value: -2.6529
• Maximal score value: 1.5924
• Average score: -0.5349
• Total score value: -121.9674

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	E	H	-2.0163
2	V	H	-0.9498
3	K	H	-1.1588
4	L	H	0.0000
5	V	H	0.4034
6	E	H	0.0000
7	S	H	-0.2295
8	G	H	-0.4452
9	G	H	0.3334
10	G	H	0.7759
11	L	H	1.3135
12	V	H	-0.2917
13	K	H	-1.8317
14	P	H	-1.8074
15	G	H	-1.4468
16	G	H	-1.0224
17	S	H	-0.9873
18	L	H	-0.4905
19	K	H	-1.1242
20	L	H	0.0000
21	S	H	-0.2743
22	C	H	0.0000
23	A	H	-0.1766
24	A	H	-0.4485
25	S	H	-0.7041
26	G	H	-1.1410
27	F	H	-0.7133
28	T	H	-0.8980
29	V	H	0.0000
30	S	H	-1.4658
31	D	H	-2.0223
32	Y	H	-0.9669
33	Y	H	-0.2560
34	M	H	0.0000
35	F	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.7727
40	T	H	-1.1373
41	P	H	-0.9402
42	G	H	-1.6262
43	K	H	-2.6329
44	R	H	-2.1580
45	L	H	0.0000
46	E	H	-1.0919
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	S	H	0.0000
52A	D	H	-1.3647
53	G	H	-1.1266
54	G	H	-0.4632
55	S	H	-0.0207
56	Y	H	0.8460
57	T	H	0.4971
58	S	H	0.1306
59	Y	H	-0.6620
60	P	H	-1.2867
61	D	H	-2.3785
62	S	H	-1.6790
63	V	H	0.0000
64	K	H	-2.1241
65	G	H	-1.4818
66	R	H	-1.4027
67	F	H	0.0000
68	T	H	-0.6427
69	I	H	0.0000
70	S	H	-0.2375
71	R	H	-0.9540
72	D	H	-1.2878
73	N	H	-1.8057
74	A	H	-1.2085
75	K	H	-2.0879
76	N	H	-1.4252
77	T	H	-0.8324
78	L	H	0.0000
79	Y	H	-0.3020
80	L	H	0.0000
81	H	H	-0.8359
82	M	H	0.0000
82A	S	H	-0.9112
82B	S	H	-1.1312
82C	L	H	0.0000
83	K	H	-2.4617
84	S	H	-2.0236
85	E	H	-2.3640
86	D	H	0.0000
87	T	H	-0.4188
88	A	H	0.0000
89	I	H	0.8134
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	R	H	-0.1628
95	D	H	0.0000
96	S	H	-0.8771
97	R	H	-1.0251
98	D	H	0.0000
99	F	H	0.0000
101	A	H	-0.2297
102	Y	H	0.2144
103	W	H	-0.1912
104	G	H	0.0000
105	Q	H	-1.0858
106	G	H	-0.1146
107	T	H	0.5260
108	L	H	1.5924
109	V	H	0.0000
110	T	H	0.2321
111	V	H	0.0000
112	S	H	-0.7598
113	S	H	-0.6630
1	D	L	-1.2037
2	I	L	0.0000
3	V	L	0.8347
4	L	L	0.0000
5	T	L	0.0957
6	Q	L	0.0000
7	S	L	0.0961
8	P	L	0.3950
9	L	L	1.2097
10	T	L	0.2961
11	L	L	0.0398
12	S	L	-0.3341
13	V	L	0.0000
14	T	L	-0.5417
15	I	L	0.2876
16	G	L	-0.9165
17	Q	L	-1.7719
18	P	L	-1.6520
19	A	L	0.0000
20	S	L	-0.6018
21	I	L	0.0000
22	S	L	-0.6016
23	C	L	0.0000
24	K	L	-1.5371
25	S	L	0.0000
26	S	L	-0.8189
27	Q	L	-1.5083
28	S	L	-0.9808
29	L	L	0.0000
30	L	L	-0.3034
30A	D	L	-1.2131
30B	S	L	-1.3614
30C	D	L	-2.3671
30D	G	L	-1.7148
30E	K	L	-1.4802
31	T	L	-0.5803
32	Y	L	0.0000
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	L	L	0.0000
37	L	L	0.0000
38	Q	L	-0.9496
39	R	L	-1.1956
40	P	L	-0.7228
41	G	L	-1.1644
42	Q	L	-1.6207
43	S	L	-1.1761
44	P	L	0.0000
45	K	L	-1.5632
46	R	L	-0.7195
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.1098
50	L	L	-0.1406
51	V	L	-0.1276
52	S	L	-0.4305
53	K	L	-0.8296
54	L	L	-0.4722
55	D	L	-0.7796
56	S	L	-0.5302
57	G	L	-0.6721
58	V	L	-0.5939
59	P	L	-0.9168
60	D	L	-1.9652
61	R	L	0.0000
62	F	L	0.0000
63	T	L	-0.8639
64	G	L	0.0000
65	S	L	-0.6824
66	G	L	-0.9520
67	S	L	-0.7368
68	G	L	-0.8129
69	T	L	-1.3706
70	D	L	-1.9375
71	F	L	0.0000
72	T	L	-0.8154
73	L	L	0.0000
74	K	L	-1.2759
75	I	L	0.0000
76	S	L	-2.0479
77	R	L	-2.6529
78	V	L	0.0000
79	E	L	-1.5697
80	A	L	-0.8974
81	E	L	-1.7723
82	D	L	0.0000
83	L	L	-0.5371
84	G	L	-0.6328
85	V	L	-0.1944
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	W	L	0.0000
90	Q	L	0.0000
91	G	L	-0.0969
92	T	L	-0.2805
93	H	L	0.0476
94	F	L	1.2835
95	P	L	0.2008
96	Q	L	0.1549
97	T	L	-0.0800
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-0.4124
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.6130
104	L	L	0.0000
105	E	L	-0.3502
106	I	L	-0.3631
107	K	L	-1.2136

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	-0.5517	3.7353
4.5	-0.5973	3.656
5.0	-0.6466	3.5731
5.5	-0.6903	3.4974
6.0	-0.7182	3.4388
6.5	-0.7227	3.3953
7.0	-0.7056	3.3488
7.5	-0.6753	3.286
8.0	-0.6371	3.2137
8.5	-0.5912	3.1481
9.0	-0.536	3.1036