Project name: a40bcc006538dd4

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASLKAFEESVLSWVRQTPEKRLEWVATINNRAAETYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARVKFDVGGANGHNWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCGGDKDVNYLYDWYQEKPGQCPKLLIYGTSLRLKGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGNGNAVEADFGGGTKLEIK
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]                                                (00:00:01)
[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 all 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                                          (00:02:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a40bcc006538dd4/tmp/folded.pdb                (00:02:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:57)

• Minimal score value: -3.6146
• Maximal score value: 1.5399
• Average score: -0.7877
• Total score value: -179.6069

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	-2.0911
2	I	L	-0.9987
3	V	L	0.4467
4	M	L	0.0000
5	T	L	-0.6540
6	Q	L	-0.9706
7	S	L	-0.7723
8	H	L	-1.1917
9	K	L	-1.4594
10	F	L	0.3182
11	M	L	-0.2905
12	S	L	-0.5895
13	T	L	0.0000
14	S	L	-0.8266
15	V	L	0.0150
16	G	L	-1.2226
17	D	L	-2.0827
18	R	L	-2.6549
19	V	L	0.0000
20	S	L	-0.6651
21	I	L	0.0000
22	T	L	-0.7755
23	C	L	0.0000
24	G	L	-1.5579
25	G	L	-1.7672
26	D	L	-2.6221
27	K	L	-3.1445
28	D	L	-3.3837
29	V	L	-1.9547
30	N	L	-1.7851
31	Y	L	-0.5439
32	L	L	0.0779
33	Y	L	0.0000
34	D	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	-1.2675
39	K	L	-1.5728
40	P	L	-0.9387
41	G	L	-1.1188
42	Q	L	-1.5229
43	C	L	-0.9295
44	P	L	0.0000
45	K	L	-1.8567
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	G	L	0.0000
51	T	L	0.0000
52	S	L	-0.0903
53	L	L	-0.0776
54	R	L	-1.3931
55	L	L	-1.0285
56	K	L	-1.9283
57	G	L	-1.5101
58	V	L	-1.1451
59	P	L	-1.3999
60	D	L	-2.1300
61	R	L	-1.8070
62	L	L	0.0000
63	T	L	-0.7246
64	G	L	0.0000
65	S	L	-0.6863
66	G	L	-1.1909
67	S	L	-1.4437
68	G	L	-1.9949
69	T	L	-2.5466
70	D	L	-2.5905
71	F	L	0.0000
72	T	L	-0.7297
73	L	L	0.0000
74	T	L	-0.7169
75	I	L	0.0000
76	S	L	-2.0703
77	N	L	-2.2467
78	V	L	0.0000
79	E	L	-1.4450
80	S	L	-1.0641
81	E	L	-1.8669
82	D	L	0.0000
83	L	L	-0.8420
84	A	L	0.0000
85	D	L	-0.9236
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	G	L	0.0000
90	N	L	0.0000
91	G	L	0.0000
92	N	L	-0.4947
93	A	L	-0.0636
94	V	L	-0.4146
95	E	L	-1.3535
96	A	L	0.0000
97	D	L	-0.7131
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.8995
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.0584
104	L	L	0.0000
105	E	L	-1.2765
106	I	L	-1.0215
107	K	L	-1.5942
1	E	H	-2.1436
2	V	H	-1.2969
3	Q	H	-1.1719
4	L	H	0.0000
5	V	H	0.9204
6	E	H	0.0000
7	S	H	-0.3609
8	G	H	-0.9611
9	G	H	-0.4326
10	G	H	0.2407
11	L	H	1.0879
12	V	H	-0.2798
13	K	H	-1.7744
14	P	H	-1.6691
15	G	H	-1.3677
16	G	H	-0.9377
17	S	H	-1.0450
18	L	H	-0.9561
19	K	H	-1.9785
20	V	H	0.0000
21	S	H	-0.3996
22	C	H	0.0000
23	A	H	-0.1809
24	A	H	0.0000
25	S	H	-1.1423
26	L	H	-1.7818
27	K	H	-2.4038
28	A	H	-2.0192
29	F	H	0.0000
30	E	H	-3.6146
31	E	H	-3.3925
32	S	H	0.0000
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	-2.0003
41	P	H	-1.9560
42	E	H	-3.0416
43	K	H	-2.9587
44	R	H	-3.1836
45	L	H	0.0000
46	E	H	-1.0895
47	W	H	-0.3704
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	N	H	-1.8254
53	N	H	-2.8593
54	R	H	-3.0655
55	A	H	-1.8500
56	A	H	-1.4881
57	E	H	-1.9856
58	T	H	-0.8529
59	Y	H	-0.5729
60	Y	H	-0.9353
61	P	H	-1.8565
62	D	H	-2.7571
63	S	H	-1.8267
64	V	H	0.0000
65	K	H	-2.6445
66	G	H	-1.7520
67	R	H	-1.4787
68	F	H	0.0000
69	T	H	-0.8439
70	I	H	0.0000
71	S	H	-0.4356
72	R	H	0.0000
73	D	H	-1.3734
74	N	H	-2.2380
75	A	H	-1.4184
76	K	H	-2.1046
77	N	H	-1.9449
78	T	H	-0.7884
79	L	H	0.0000
80	Y	H	-0.4061
81	L	H	0.0000
82	Q	H	-1.3740
83	M	H	0.0000
84	S	H	-1.0149
85	S	H	-1.0243
86	L	H	0.0000
87	R	H	-2.1885
88	S	H	-1.9281
89	E	H	-2.3293
90	D	H	0.0000
91	T	H	-0.6682
92	A	H	0.0000
93	M	H	0.1110
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.3295
99	V	H	0.0000
100	K	H	0.3181
101	F	H	1.3049
102	D	H	0.8870
103	V	H	1.5399
104	G	H	0.4746
105	G	H	0.0046
106	A	H	0.0000
107	N	H	0.0000
108	G	H	0.0000
109	H	H	0.0000
110	N	H	-0.8123
111	W	H	-0.3899
112	G	H	0.0000
113	A	H	0.1264
114	G	H	0.1724
115	T	H	-0.0126
116	T	H	0.0924
117	V	H	0.0000
118	T	H	-0.1348
119	V	H	0.0000
120	S	H	-0.8071
121	S	H	-0.8242

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	-0.7717	3.3478
4.5	-0.8365	3.2986
5.0	-0.9138	3.247
5.5	-0.9886	3.1976
6.0	-1.0458	3.1558
6.5	-1.0749	3.1268
7.0	-1.0751	3.1101
7.5	-1.0549	3.1017
8.0	-1.0225	3.1002
8.5	-0.9809	3.1095
9.0	-0.9304	3.1335