Project name: ffa1426f6ce24fc

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFGFGDYVLSWVRQTPEKRLEWVATINWYDGGTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARTFGGDLYGGNDWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCQASGPIPSYLYWYQEKPGQCPKLLIYYTGGRYTGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGTGRSYNGEFGGGTKLEIK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ffa1426f6ce24fc/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:41)

• Minimal score value: -3.0586
• Maximal score value: 1.1558
• Average score: -0.6471
• Total score value: -146.8906

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	-1.8177
2	V	H	-0.8008
3	Q	H	-1.1388
4	L	H	0.0000
5	V	H	0.7095
6	E	H	0.0000
7	S	H	-0.4744
8	G	H	-1.0519
9	G	H	-0.5430
10	G	H	0.1908
11	L	H	1.1092
12	V	H	-0.2117
13	K	H	-1.7424
14	P	H	-1.6865
15	G	H	-1.4036
16	G	H	-1.1217
17	S	H	-1.1767
18	L	H	-0.9593
19	K	H	-1.9898
20	V	H	0.0000
21	S	H	-0.4705
22	C	H	0.0000
23	A	H	-0.2212
24	A	H	0.0000
25	S	H	-0.9288
26	G	H	-0.9973
27	F	H	-0.6456
28	G	H	-0.8919
29	F	H	0.0000
30	G	H	-1.1325
31	D	H	-1.3086
32	Y	H	-0.0436
33	V	H	0.4057
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	-1.9658
41	P	H	-1.9777
42	E	H	-3.0586
43	K	H	-3.0518
44	R	H	-3.0071
45	L	H	0.0000
46	E	H	-0.9736
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	N	H	0.0000
53	W	H	0.4091
54	Y	H	0.5145
55	D	H	-1.1736
56	G	H	-0.7493
57	G	H	-0.4642
58	T	H	-0.0663
59	Y	H	-0.1261
60	Y	H	-0.9272
61	P	H	-1.5236
62	D	H	-2.5808
63	S	H	-1.8956
64	V	H	0.0000
65	K	H	-2.6670
66	G	H	-1.7810
67	R	H	-1.5710
68	F	H	0.0000
69	T	H	-0.7341
70	I	H	0.0000
71	S	H	-0.5255
72	R	H	-1.0586
73	D	H	-1.8547
74	N	H	-2.0886
75	A	H	-1.5460
76	K	H	-2.4119
77	N	H	-1.8125
78	T	H	-1.1272
79	L	H	0.0000
80	Y	H	-0.5637
81	L	H	0.0000
82	Q	H	-1.1238
83	M	H	0.0000
84	S	H	-1.0225
85	S	H	-1.0759
86	L	H	0.0000
87	R	H	-2.3339
88	S	H	-1.9591
89	E	H	-2.3652
90	D	H	0.0000
91	T	H	-0.6376
92	A	H	0.0000
93	M	H	0.0057
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.1687
99	T	H	0.0000
100	F	H	0.0000
101	G	H	-1.0571
102	G	H	-0.5684
103	D	H	0.1420
104	L	H	1.1558
105	Y	H	0.8688
106	G	H	0.0000
107	G	H	0.0000
108	N	H	-0.3542
109	D	H	-0.5400
110	W	H	-0.3002
111	G	H	0.0000
112	A	H	0.0106
113	G	H	0.1632
114	T	H	-0.1225
115	T	H	0.0045
116	V	H	0.0000
117	T	H	-0.1291
118	V	H	0.0000
119	S	H	-0.9311
120	S	H	-0.7990
1	D	L	-1.6297
2	I	L	-0.3052
3	V	L	0.8348
4	M	L	0.0000
5	T	L	-0.3777
6	Q	L	0.0000
7	S	L	-1.0204
8	H	L	-1.2209
9	K	L	-1.1204
10	F	L	0.5224
11	M	L	0.0969
12	S	L	-0.4173
13	T	L	0.0000
14	S	L	-0.7152
15	V	L	-0.0249
16	G	L	-0.8892
17	D	L	-1.6910
18	R	L	-2.4889
19	V	L	-1.2157
20	S	L	-0.4532
21	I	L	0.0000
22	T	L	-0.9619
23	C	L	0.0000
24	Q	L	-1.8680
25	A	L	0.0000
26	S	L	-0.4236
27	G	L	-0.5864
28	P	L	-0.7406
29	I	L	-0.4075
30	P	L	-0.2566
31	S	L	0.2302
32	Y	L	0.3878
33	L	L	0.0000
34	Y	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	-1.6623
39	K	L	-2.1611
40	P	L	-1.2895
41	G	L	-1.3959
42	Q	L	-2.0177
43	C	L	-1.1519
44	P	L	0.0000
45	K	L	-2.0566
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.6078
50	Y	L	0.9799
51	T	L	0.1218
52	G	L	-0.3739
53	G	L	-0.2105
54	R	L	-1.2718
55	Y	L	-0.4594
56	T	L	-0.3859
57	G	L	-0.7232
58	V	L	-0.7587
59	P	L	-1.2179
60	D	L	-2.2755
61	R	L	-1.8542
62	L	L	0.0000
63	T	L	-0.8400
64	G	L	0.0000
65	S	L	-0.7073
66	G	L	-1.3737
67	S	L	-1.2812
68	G	L	-1.2372
69	T	L	-1.6449
70	D	L	-2.5825
71	F	L	0.0000
72	T	L	-0.8701
73	L	L	0.0000
74	T	L	-0.6324
75	I	L	0.0000
76	S	L	-1.8789
77	N	L	-2.1169
78	V	L	0.0000
79	E	L	-1.5190
80	S	L	-1.2304
81	E	L	-1.9616
82	D	L	0.0000
83	L	L	-1.2423
84	A	L	0.0000
85	D	L	-0.9687
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	G	L	0.0000
90	T	L	0.0000
91	G	L	0.0000
92	R	L	-2.2994
93	S	L	-1.1670
94	Y	L	-0.5659
95	N	L	-1.2495
96	G	L	-0.7680
97	E	L	-0.6462
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.7262
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7929
104	L	L	0.0000
105	E	L	-0.8104
106	I	L	-1.1106
107	K	L	-1.5284

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	-0.6266	2.9946
4.5	-0.6749	2.7865
5.0	-0.7302	2.5624
5.5	-0.7823	2.3323
6.0	-0.8201	2.1012
6.5	-0.8368	1.873
7.0	-0.8343	1.6548
7.5	-0.8194	1.8247
8.0	-0.7965	2.0959
8.5	-0.7662	2.3631
9.0	-0.7282	2.6273