Project name: c2919e9061d8429

Chain sequence(s)	H: QMQLVQSGAEVKKPGASVKVSCKASGYTFTGRYIHWARQAPGEAPEWMGWMNPKSGDVMYAQKFQDRVTMTRDTSITTAYMQLNSLKSDDTAVYYCAREGYGGNSRGFDYWGQGTLVTVSS; L: VIWMTQSPSSVSASVGDRVTITCRASHGIRRWLAWYQQKPGQAPKLLIYAASSLQSGVPSRFSGSGSGTEFTLTISRLQPEDFATYYCQQASGFPLTFGGGTKVDIK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2919e9061d8429/tmp/folded.pdb                (00:02:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:29)

• Minimal score value: -3.1802
• Maximal score value: 2.2084
• Average score: -0.5461
• Total score value: -124.5108

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	H	-1.1029
2	M	H	-0.3061
3	Q	H	-0.3648
4	L	H	0.0000
5	V	H	0.3331
6	Q	H	0.0000
7	S	H	-0.5417
8	G	H	-0.2800
9	A	H	0.2448
11	E	H	0.2439
12	V	H	1.1218
13	K	H	-0.7251
14	K	H	-2.1080
15	P	H	-2.1917
16	G	H	-1.5788
17	A	H	-1.1484
18	S	H	-1.3183
19	V	H	0.0000
20	K	H	-1.8715
21	V	H	0.0000
22	S	H	-0.5646
23	C	H	0.0000
24	K	H	-0.3127
25	A	H	0.0000
26	S	H	-0.4036
27	G	H	-0.3935
28	Y	H	0.6995
29	T	H	0.3665
30	F	H	0.0000
35	T	H	-0.7496
36	G	H	-0.2505
37	R	H	0.0000
38	Y	H	0.0582
39	I	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	A	H	0.0000
43	R	H	0.0000
44	Q	H	0.0000
45	A	H	-0.9091
46	P	H	-0.9528
47	G	H	-1.4585
48	E	H	-2.2353
49	A	H	-1.2395
50	P	H	0.0000
51	E	H	-0.7046
52	W	H	0.0000
53	M	H	0.0000
54	G	H	0.0000
55	W	H	0.0000
56	M	H	0.0000
57	N	H	-1.0180
58	P	H	0.0000
59	K	H	-2.3020
62	S	H	-1.5292
63	G	H	-1.5287
64	D	H	-1.1594
65	V	H	0.4431
66	M	H	0.5930
67	Y	H	-0.4664
68	A	H	-0.9767
69	Q	H	-2.5002
70	K	H	-2.9100
71	F	H	0.0000
72	Q	H	-2.9109
74	D	H	-2.9992
75	R	H	-1.8624
76	V	H	0.0000
77	T	H	-0.6930
78	M	H	0.0000
79	T	H	-0.5651
80	R	H	-0.6816
81	D	H	-0.4604
82	T	H	-0.1313
83	S	H	0.5233
84	I	H	1.5031
85	T	H	0.3158
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	-0.5444
89	M	H	0.0000
90	Q	H	-1.0654
91	L	H	0.0000
92	N	H	-1.3309
93	S	H	-1.4096
94	L	H	0.0000
95	K	H	-2.7018
96	S	H	-2.1792
97	D	H	-2.3997
98	D	H	0.0000
99	T	H	-0.5025
100	A	H	0.0000
101	V	H	0.7370
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	0.0200
107	E	H	0.0000
108	G	H	0.0131
109	Y	H	0.3860
110	G	H	-0.6118
111	G	H	-0.8404
112A	N	H	-1.2992
112	S	H	-0.5839
113	R	H	-0.6256
114	G	H	0.0000
115	F	H	0.0000
116	D	H	-0.0268
117	Y	H	0.4930
118	W	H	0.0000
119	G	H	0.0000
120	Q	H	-1.0726
121	G	H	0.0000
122	T	H	0.0000
123	L	H	0.9592
124	V	H	0.0000
125	T	H	0.0336
126	V	H	0.0000
127	S	H	-0.9582
128	S	H	-1.1147
1	V	L	2.2084
2	I	L	1.5004
3	W	L	1.2680
4	M	L	0.0000
5	T	L	-0.6525
6	Q	L	-0.8915
7	S	L	-0.6796
8	P	L	-0.7558
9	S	L	-1.0064
10	S	L	-1.1644
11	V	L	-0.8279
12	S	L	-0.8885
13	A	L	0.0000
14	S	L	-1.2036
15	V	L	-0.5968
16	G	L	-1.4432
17	D	L	-2.2619
18	R	L	-2.7883
19	V	L	-1.1966
20	T	L	-0.5584
21	I	L	0.0000
22	T	L	-0.9243
23	C	L	0.0000
24	R	L	-2.6408
25	A	L	0.0000
26	S	L	-0.5429
27	H	L	-1.1777
28	G	L	-2.0853
29	I	L	0.0000
36	R	L	-2.9266
37	R	L	-2.2799
38	W	L	-1.1661
39	L	L	0.0000
40	A	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	Q	L	0.0000
44	Q	L	-0.8665
45	K	L	-1.1716
46	P	L	-0.7761
47	G	L	-1.1784
48	Q	L	-1.6357
49	A	L	-0.9689
50	P	L	0.0000
51	K	L	-0.7389
52	L	L	0.0000
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.0317
56	A	L	-0.6673
57	A	L	0.0000
65	S	L	-0.3010
66	S	L	-0.0252
67	L	L	0.0956
68	Q	L	-0.3864
69	S	L	-0.4582
70	G	L	-0.5470
71	V	L	-0.4391
72	P	L	-0.6515
74	S	L	-0.8126
75	R	L	-1.8222
76	F	L	0.0000
77	S	L	-0.5300
78	G	L	-0.2177
79	S	L	-0.7226
80	G	L	-1.5521
83	S	L	-1.9290
84	G	L	-2.5179
85	T	L	-2.5698
86	E	L	-3.1802
87	F	L	0.0000
88	T	L	-0.8288
89	L	L	0.0000
90	T	L	-0.8308
91	I	L	0.0000
92	S	L	-2.1637
93	R	L	-2.5092
94	L	L	0.0000
95	Q	L	-1.0619
96	P	L	-0.7567
97	E	L	-1.6726
98	D	L	0.0000
99	F	L	-0.0717
100	A	L	0.0000
101	T	L	-0.8240
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	A	L	0.0000
108	S	L	-0.6420
109	G	L	0.5462
114	F	L	1.2770
115	P	L	0.8743
116	L	L	0.7424
117	T	L	0.5715
118	F	L	0.0000
119	G	L	0.0000
120	G	L	-0.9528
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.8462
124	V	L	0.0000
125	D	L	-1.1494
126	I	L	-0.7074
127	K	L	-1.6360

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	-0.6376	2.8015
4.5	-0.6665	2.8015
5.0	-0.6979	2.8015
5.5	-0.7245	2.8015
6.0	-0.7379	2.8015
6.5	-0.7338	2.8181
7.0	-0.7141	2.8416
7.5	-0.6842	2.8536
8.0	-0.6477	2.8583
8.5	-0.6058	2.8599
9.0	-0.5597	2.8604