Project name: 9417728a72919ba

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASDFYFQSNVLSWVRQTPEKRLEWVATINFDDVGTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARADLDLDDYWPAAGSFWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCKGNDYIDGYLFWYQEKPGQCPKLLIYYNENTLDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCQRLGSYYGIFGGGTKLEIK
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9417728a72919ba/tmp/folded.pdb                (00:02:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:10)

• Minimal score value: -3.1224
• Maximal score value: 1.1095
• Average score: -0.6633
• Total score value: -153.219

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	-2.3296
2	V	H	-1.5343
3	Q	H	-1.2433
4	L	H	0.0000
5	V	H	0.9427
6	E	H	0.0000
7	S	H	-0.3485
8	G	H	-0.9144
9	G	H	-0.3936
10	G	H	0.3122
11	L	H	1.1095
12	V	H	-0.3098
13	K	H	-1.8618
14	P	H	-1.8442
15	G	H	-1.4865
16	G	H	-1.0123
17	S	H	-1.1407
18	L	H	-0.8456
19	K	H	-1.7893
20	V	H	0.0000
21	S	H	-0.4129
22	C	H	0.0000
23	A	H	-0.1805
24	A	H	0.0000
25	S	H	-1.3735
26	D	H	-2.1233
27	F	H	-0.6712
28	Y	H	0.4863
29	F	H	0.0000
30	Q	H	-1.3735
31	S	H	-0.2679
32	N	H	-0.1455
33	V	H	0.0000
34	L	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	T	H	0.0000
41	P	H	-1.9622
42	E	H	-3.0282
43	K	H	-2.9425
44	R	H	-3.1224
45	L	H	0.0000
46	E	H	-0.7383
47	W	H	0.1693
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	N	H	0.0000
53	F	H	-0.0150
54	D	H	-1.1165
55	D	H	-1.1679
56	V	H	0.8467
57	G	H	0.4044
58	T	H	0.3972
59	Y	H	0.2960
60	Y	H	-0.6289
61	P	H	-1.4410
62	D	H	-2.7270
63	S	H	-1.8141
64	V	H	0.0000
65	K	H	-2.5860
66	G	H	-1.7023
67	R	H	-1.3815
68	F	H	0.0000
69	T	H	-0.7595
70	I	H	0.0000
71	S	H	-0.3995
72	R	H	-1.0484
73	D	H	-1.6097
74	N	H	-1.5911
75	A	H	-1.3952
76	K	H	-2.2841
77	N	H	-1.7443
78	T	H	-1.0111
79	L	H	0.0000
80	Y	H	-0.4702
81	L	H	0.0000
82	Q	H	-1.2637
83	M	H	0.0000
84	S	H	-1.0303
85	S	H	-1.1169
86	L	H	0.0000
87	R	H	-2.5528
88	S	H	-2.0940
89	E	H	-2.4451
90	D	H	0.0000
91	T	H	-0.7557
92	A	H	0.0000
93	M	H	0.0005
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.4653
99	A	H	0.0000
100	D	H	-0.1073
101	L	H	0.0000
102	D	H	-0.8515
103	L	H	-0.8513
104	D	H	-1.8908
105	D	H	-1.2425
106	Y	H	0.6484
107	W	H	0.7637
108	P	H	0.4665
109	A	H	0.0000
110	A	H	-0.0808
111	G	H	-0.2988
112	S	H	-0.5598
113	F	H	0.0000
114	W	H	-0.1278
115	G	H	0.0000
116	A	H	0.1846
117	G	H	0.2338
118	T	H	-0.0632
119	T	H	0.0565
120	V	H	0.0000
121	T	H	-0.2069
122	V	H	0.0000
123	S	H	-0.9274
124	S	H	-0.8864
1	D	L	-1.8105
2	I	L	-0.2404
3	V	L	0.4295
4	M	L	0.0000
5	T	L	-0.7507
6	Q	L	0.0000
7	S	L	-0.8146
8	H	L	-1.0956
9	K	L	-1.3924
10	F	L	0.4372
11	M	L	-0.0107
12	S	L	-0.4445
13	T	L	0.0000
14	S	L	-1.2384
15	V	L	-0.6256
16	G	L	-1.7420
17	D	L	-2.6819
18	R	L	-2.9174
19	V	L	0.0000
20	S	L	-0.5035
21	I	L	0.0000
22	T	L	-0.7921
23	C	L	0.0000
24	K	L	-1.7688
25	G	L	-1.1240
26	N	L	-1.9008
27	D	L	-1.8852
28	Y	L	-0.3824
29	I	L	-0.4501
30	D	L	-1.4389
31	G	L	-0.6076
32	Y	L	-0.0177
33	L	L	0.0000
34	F	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	0.0000
39	K	L	-1.4545
40	P	L	-0.9190
41	G	L	-1.0867
42	Q	L	-1.4319
43	C	L	-0.7887
44	P	L	0.0000
45	K	L	-1.5424
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.1786
50	Y	L	-0.1627
51	N	L	-1.0613
52	E	L	-2.1162
53	N	L	-1.5237
54	T	L	-1.1937
55	L	L	-0.7006
56	D	L	-1.9637
57	G	L	-1.3447
58	V	L	-0.9074
59	P	L	-1.2632
60	D	L	-2.1856
61	R	L	-1.8301
62	L	L	0.0000
63	T	L	-1.1377
64	G	L	0.0000
65	S	L	-1.2984
66	G	L	-1.4169
67	S	L	-1.2694
68	G	L	-1.0862
69	T	L	-1.7030
70	D	L	-2.1610
71	F	L	0.0000
72	T	L	-0.9357
73	L	L	0.0000
74	T	L	-0.6666
75	I	L	0.0000
76	S	L	-2.2469
77	N	L	-2.5588
78	V	L	0.0000
79	E	L	-1.7555
80	S	L	-1.4050
81	E	L	-1.9584
82	D	L	0.0000
83	L	L	-0.8301
84	A	L	0.0000
85	D	L	-0.8123
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	R	L	0.0000
91	L	L	0.0000
92	G	L	0.0000
93	S	L	-0.5854
94	Y	L	0.1731
95	Y	L	0.3728
96	G	L	0.0000
97	I	L	0.5350
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.6612
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7467
104	L	L	0.0000
105	E	L	-0.9745
106	I	L	-1.2312
107	K	L	-1.6461

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	-0.4349	3.9743
4.5	-0.5106	3.8476
5.0	-0.6	3.6909
5.5	-0.689	3.518
6.0	-0.7643	3.3385
6.5	-0.818	3.1569
7.0	-0.8511	2.9755
7.5	-0.8708	2.7966
8.0	-0.8815	2.6251
8.5	-0.8824	2.4706
9.0	-0.8703	2.6637