Project name: bc6421d99ffc6

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]                                                (00:00:00)
[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                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc6421d99ffc6/tmp/folded.pdb                  (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)

• Minimal score value: -3.1361
• Maximal score value: 2.3226
• Average score: -0.6319
• Total score value: -145.9679

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	-1.6958
2	I	L	-0.3197
3	V	L	0.5577
4	M	L	0.0000
5	T	L	-0.7827
6	Q	L	0.0000
7	S	L	-0.9133
8	H	L	-1.2003
9	K	L	-1.3997
10	F	L	0.3188
11	M	L	-0.3386
12	S	L	-0.6925
13	T	L	0.0000
14	S	L	-1.1861
15	V	L	-0.4597
16	G	L	-1.6305
17	D	L	-2.6915
18	R	L	-2.9433
19	V	L	0.0000
20	S	L	-0.4972
21	I	L	0.0000
22	T	L	-0.7630
23	C	L	0.0000
24	K	L	-1.8656
25	G	L	-1.1948
26	N	L	-1.9860
27	D	L	-1.9306
28	Y	L	-0.2642
29	I	L	-0.5063
30	D	L	-1.3720
31	G	L	-0.5533
32	Y	L	0.0146
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	-1.4464
39	K	L	-1.7856
40	P	L	-1.1392
41	G	L	-1.3721
42	Q	L	-1.9227
43	C	L	-1.0690
44	P	L	0.0000
45	K	L	-1.4654
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-0.3075
50	Y	L	-0.3178
51	N	L	-1.0854
52	E	L	-2.1267
53	N	L	-1.5251
54	T	L	-1.3055
55	L	L	-0.9771
56	D	L	-2.0784
57	G	L	-1.4210
58	V	L	-0.9937
59	P	L	-1.2985
60	D	L	-2.3005
61	R	L	-1.8176
62	L	L	0.0000
63	T	L	-1.0974
64	G	L	0.0000
65	S	L	-1.2632
66	G	L	-1.3611
67	S	L	-0.9506
68	G	L	-0.9329
69	T	L	-1.5621
70	D	L	-1.9580
71	F	L	0.0000
72	T	L	-0.8662
73	L	L	0.0000
74	T	L	-0.6881
75	I	L	0.0000
76	S	L	-2.3666
77	N	L	-2.7781
78	V	L	0.0000
79	E	L	-1.7941
80	S	L	-1.4225
81	E	L	-1.9831
82	D	L	0.0000
83	L	L	-0.9682
84	A	L	0.0000
85	D	L	0.0000
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	-0.2448
93	S	L	-0.1742
94	Y	L	0.3299
95	Y	L	0.6070
96	G	L	0.0000
97	I	L	0.7869
98	F	L	0.1764
99	G	L	0.0000
100	G	L	-1.3551
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7697
104	L	L	0.0000
105	E	L	-1.4570
106	I	L	-1.2827
107	K	L	-1.7577
1	E	H	-1.1150
2	V	H	0.9886
3	Q	H	0.6487
4	L	H	0.0000
5	V	H	1.8275
6	E	H	0.0000
7	S	H	-0.2054
8	G	H	-0.8541
9	G	H	-0.3943
10	G	H	0.2714
11	L	H	1.0844
12	V	H	-0.3100
13	K	H	-1.8391
14	P	H	-1.8409
15	G	H	-1.5042
16	G	H	-0.9976
17	S	H	-1.1293
18	L	H	-0.8171
19	K	H	-1.7035
20	V	H	0.0000
21	S	H	-0.2249
22	C	H	0.0000
23	A	H	0.1397
24	A	H	0.5072
25	S	H	0.4246
26	D	H	0.0000
27	F	H	2.3226
28	Y	H	1.9983
29	F	H	0.0000
30	Q	H	-1.0848
31	S	H	0.0670
32	N	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	0.0000
41	P	H	-2.0405
42	E	H	-3.0624
43	K	H	-3.1361
44	R	H	-3.0562
45	L	H	0.0000
46	E	H	-0.7188
47	W	H	0.1674
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	N	H	-0.3652
53	F	H	-0.7482
54	D	H	-2.2586
55	D	H	-1.9513
56	V	H	0.3990
57	G	H	0.1221
58	T	H	0.2551
59	Y	H	0.1774
60	Y	H	-0.6055
61	P	H	-1.2190
62	D	H	-2.5202
63	S	H	-1.6334
64	V	H	0.0000
65	K	H	-2.5799
66	G	H	-1.7292
67	R	H	-1.3887
68	F	H	0.0000
69	T	H	-0.7231
70	I	H	0.0000
71	S	H	-0.8626
72	R	H	-1.4585
73	D	H	-1.8243
74	N	H	-1.8463
75	A	H	-1.2611
76	K	H	-2.1414
77	N	H	-1.0807
78	T	H	-0.7733
79	L	H	0.0000
80	Y	H	-0.2762
81	L	H	0.0000
82	Q	H	-1.1804
83	M	H	0.0000
84	S	H	-1.0263
85	S	H	-1.1123
86	L	H	0.0000
87	R	H	-2.5173
88	S	H	-2.1123
89	E	H	-2.4072
90	D	H	0.0000
91	T	H	-0.7543
92	A	H	0.0000
93	M	H	0.0082
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.0605
99	A	H	0.0000
100	D	H	-0.4540
101	L	H	-0.4581
102	D	H	-1.7143
103	L	H	-1.2027
104	D	H	-2.2916
105	D	H	-1.9758
106	Y	H	-0.7155
107	W	H	0.0000
108	P	H	-0.0823
109	A	H	0.0000
110	A	H	0.0000
111	G	H	0.0000
112	S	H	0.0362
113	F	H	0.3080
114	W	H	0.0000
115	G	H	0.0000
116	A	H	0.4852
117	G	H	0.2970
118	T	H	0.0191
119	T	H	0.0470
120	V	H	0.0000
121	T	H	-0.2205
122	V	H	0.0000
123	S	H	-0.9664
124	S	H	-0.8529

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	-0.4317	4.4295
4.5	-0.5085	4.4295
5.0	-0.5988	4.4295
5.5	-0.6886	4.4295
6.0	-0.7648	4.4295
6.5	-0.8185	4.4295
7.0	-0.8504	4.4294
7.5	-0.8678	4.4292
8.0	-0.8761	4.4285
8.5	-0.8742	4.4263
9.0	-0.8582	4.4196