Project name: 37317b2da11a081

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGFFGSSNVLSWVRQTPEKRLEWVATIDDSGAYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARFANDYPGGWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCGGSESYRSYLHWYQEKPGQCPKLLIYRANTRAEGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGQGARVGLTFGGGTKLEIK
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                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37317b2da11a081/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:12)

• Minimal score value: -2.7605
• Maximal score value: 1.472
• Average score: -0.6592
• Total score value: -147.6572

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	-1.7846
2	V	H	-0.6615
3	Q	H	-1.0966
4	L	H	0.0000
5	V	H	0.9380
6	E	H	0.0000
7	S	H	-0.3736
8	G	H	-0.9646
9	G	H	-0.5057
10	G	H	0.2013
11	L	H	1.1029
12	V	H	-0.2126
13	K	H	-1.7554
14	P	H	-1.7261
15	G	H	-1.4157
16	G	H	-1.0951
17	S	H	-1.1192
18	L	H	-0.9494
19	K	H	-1.9756
20	V	H	0.0000
21	S	H	-0.3636
22	C	H	0.0000
23	A	H	-0.2618
24	A	H	0.0000
25	S	H	-0.5900
26	G	H	-0.4519
27	F	H	0.0000
28	F	H	1.4720
29	G	H	-0.0618
30	S	H	-0.6933
31	S	H	-0.5954
32	N	H	-0.4324
33	V	H	-0.2033
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	-1.5754
42	E	H	-2.7605
43	K	H	-2.5018
44	R	H	-2.1941
45	L	H	0.0000
46	E	H	-0.6421
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	D	H	-0.2351
53	D	H	-1.2356
54	S	H	-0.7989
55	G	H	-0.3327
56	A	H	0.2951
57	Y	H	1.1657
58	T	H	0.8687
59	Y	H	0.8669
60	Y	H	-0.4199
61	P	H	-1.0827
62	D	H	-2.5414
63	S	H	-1.8811
64	V	H	0.0000
65	K	H	-2.6116
66	G	H	-1.7843
67	R	H	-1.5969
68	F	H	0.0000
69	T	H	-0.7121
70	I	H	0.0000
71	S	H	-0.2384
72	R	H	-1.0789
73	D	H	-1.5083
74	N	H	-1.9783
75	A	H	-1.4304
76	K	H	-2.3731
77	N	H	-1.8288
78	T	H	-1.0322
79	L	H	0.0000
80	Y	H	-0.3383
81	L	H	0.0000
82	Q	H	-1.2095
83	M	H	0.0000
84	S	H	-1.0322
85	S	H	-1.0831
86	L	H	0.0000
87	R	H	-2.4658
88	S	H	-2.0251
89	E	H	-2.3791
90	D	H	0.0000
91	T	H	-0.6472
92	A	H	0.0000
93	M	H	0.0976
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.7653
99	F	H	0.0000
100	A	H	-0.2971
101	N	H	-0.4554
102	D	H	-1.1379
103	Y	H	-0.4492
104	P	H	0.0000
105	G	H	-0.5791
106	G	H	-1.0269
107	W	H	-0.4030
108	G	H	0.0000
109	A	H	0.0435
110	G	H	0.1023
111	T	H	-0.0617
112	T	H	0.0442
113	V	H	0.0000
114	T	H	-0.1421
115	V	H	0.0000
116	S	H	-0.9724
117	S	H	-0.8130
1	D	L	-1.4333
2	I	L	0.0000
3	V	L	1.0015
4	M	L	0.0000
5	T	L	-0.3911
6	Q	L	-1.1937
7	S	L	-0.9415
8	H	L	-1.4446
9	K	L	-1.5276
10	F	L	0.3452
11	M	L	-0.0579
12	S	L	-0.4250
13	T	L	0.0000
14	S	L	-0.8921
15	V	L	-0.2523
16	G	L	-1.2207
17	D	L	-1.9175
18	R	L	-2.5207
19	V	L	-1.2547
20	S	L	-0.4484
21	I	L	0.0000
22	T	L	-0.7781
23	C	L	0.0000
24	G	L	-1.0332
25	G	L	-0.4384
26	S	L	-0.7824
27	E	L	-1.3804
28	S	L	0.0000
29	Y	L	-0.4614
30	R	L	-2.2449
31	S	L	-1.3541
32	Y	L	-0.5827
33	L	L	0.0000
34	H	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	-1.5074
40	P	L	-1.2257
41	G	L	-1.2804
42	Q	L	-1.7467
43	C	L	-0.8921
44	P	L	0.0000
45	K	L	-1.2466
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	-1.2778
50	R	L	-2.2487
51	A	L	0.0000
52	N	L	-2.1648
53	T	L	-1.5691
54	R	L	-2.0319
55	A	L	-1.5769
56	E	L	-2.2416
57	G	L	-1.6111
58	V	L	-1.3162
59	P	L	-1.4586
60	D	L	-2.1635
61	R	L	-1.8531
62	L	L	0.0000
63	T	L	-1.0655
64	G	L	0.0000
65	S	L	-1.3805
66	G	L	-1.6070
67	S	L	-1.3802
68	G	L	-1.4562
69	T	L	-1.6825
70	D	L	-2.4464
71	F	L	0.0000
72	T	L	-0.7954
73	L	L	0.0000
74	T	L	-0.6471
75	I	L	0.0000
76	S	L	-2.1759
77	N	L	-2.3325
78	V	L	0.0000
79	E	L	-1.6141
80	S	L	-1.5031
81	E	L	-1.9636
82	D	L	0.0000
83	L	L	-0.8748
84	A	L	0.0000
85	D	L	-0.7525
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	G	L	0.0000
90	Q	L	0.0000
91	G	L	0.0000
92	A	L	-0.0695
93	R	L	-0.0355
94	V	L	1.4172
95	G	L	0.0000
96	L	L	0.0000
97	T	L	0.3070
98	F	L	0.1496
99	G	L	0.0000
100	G	L	-1.5670
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-0.7022
104	L	L	0.0000
105	E	L	-0.9755
106	I	L	-1.2507
107	K	L	-1.4621

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	-0.7409	3.7254
4.5	-0.7932	3.7254
5.0	-0.8527	3.7254
5.5	-0.9078	3.7254
6.0	-0.9472	3.7254
6.5	-0.9649	3.7254
7.0	-0.9635	3.7254
7.5	-0.9504	3.7254
8.0	-0.9304	3.7254
8.5	-0.904	3.7254
9.0	-0.8698	3.7254