Project name: b5f84a270c7e6ce

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASANWFPGGVLSWVRQTPEKRLEWVATIDGNRRITYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARELLIRYGYFWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCKAGQDVPGGLFWYQEKPGQCPKLLIYRAFNSFSGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLQGAGNLDTFGGGTKLEIK
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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5f84a270c7e6ce/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)

• Minimal score value: -3.5979
• Maximal score value: 2.1942
• Average score: -0.6913
• Total score value: -155.5322

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	-1.4215
2	V	H	0.6777
3	Q	H	0.0755
4	L	H	0.0000
5	V	H	1.4003
6	E	H	0.0000
7	S	H	-0.4339
8	G	H	-1.0618
9	G	H	-0.5286
10	G	H	0.3467
11	L	H	1.0919
12	V	H	-0.2222
13	K	H	-1.7550
14	P	H	-1.6621
15	G	H	-1.3885
16	G	H	-1.1084
17	S	H	-1.3051
18	L	H	-0.9999
19	K	H	-2.2644
20	V	H	0.0000
21	S	H	-0.5266
22	C	H	0.0000
23	A	H	0.0193
24	A	H	-0.1899
25	S	H	-0.3791
26	A	H	-0.7814
27	N	H	-1.6174
28	W	H	-0.8237
29	F	H	0.0000
30	P	H	-1.0988
31	G	H	-0.9656
32	G	H	-0.6141
33	V	H	-0.4099
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	-1.5826
40	T	H	-2.2657
41	P	H	-2.1812
42	E	H	-3.3342
43	K	H	-3.5979
44	R	H	-3.4337
45	L	H	0.0000
46	E	H	-0.8323
47	W	H	0.2372
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	-1.5874
53	G	H	-1.8163
54	N	H	-2.7199
55	R	H	-3.1210
56	R	H	-2.5921
57	I	H	-0.8348
58	T	H	-0.0148
59	Y	H	0.3658
60	Y	H	-0.5597
61	P	H	-1.2164
62	D	H	-2.4725
63	S	H	-1.7238
64	V	H	0.0000
65	K	H	-2.5515
66	G	H	-1.7508
67	R	H	-1.6334
68	F	H	0.0000
69	T	H	-0.9552
70	I	H	0.0000
71	S	H	-0.6581
72	R	H	-0.9861
73	D	H	-1.1852
74	N	H	-1.2386
75	A	H	-1.1222
76	K	H	-2.0351
77	N	H	-1.4893
78	T	H	-0.7702
79	L	H	0.0000
80	Y	H	-0.5677
81	L	H	0.0000
82	Q	H	-1.9155
83	M	H	0.0000
84	S	H	-1.1872
85	S	H	-1.0446
86	L	H	0.0000
87	R	H	-2.2436
88	S	H	-1.9381
89	E	H	-2.3206
90	D	H	0.0000
91	T	H	-0.6376
92	A	H	0.0000
93	M	H	-0.0515
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	E	H	-0.3209
100	L	H	0.0000
101	L	H	1.3368
102	I	H	0.1051
103	R	H	-1.2483
104	Y	H	-0.3267
105	G	H	0.0000
106	Y	H	-0.1377
107	F	H	0.0000
108	W	H	0.0000
109	G	H	0.5711
110	A	H	0.6089
111	G	H	0.1628
112	T	H	-0.0610
113	T	H	0.0282
114	V	H	0.0000
115	T	H	-0.1357
116	V	H	0.0000
117	S	H	-0.9163
118	S	H	-0.7835
1	D	L	-1.5004
2	I	L	0.0000
3	V	L	1.3211
4	M	L	0.0000
5	T	L	0.0350
6	Q	L	-0.8737
7	S	L	-0.8886
8	H	L	-1.2053
9	K	L	-1.5058
10	F	L	0.2511
11	M	L	-0.2602
12	S	L	-0.6736
13	T	L	-0.8490
14	S	L	-0.6953
15	V	L	-0.0572
16	G	L	-1.2119
17	D	L	-2.0409
18	R	L	-2.6111
19	V	L	0.0000
20	S	L	-0.6475
21	I	L	0.0000
22	T	L	-0.8254
23	C	L	0.0000
24	K	L	-1.8303
25	A	L	-1.1989
26	G	L	-1.4683
27	Q	L	-2.5611
28	D	L	-3.1467
29	V	L	0.0000
30	P	L	-1.0402
31	G	L	-0.7060
32	G	L	-0.6116
33	L	L	0.0000
34	F	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	-1.1956
38	E	L	-1.9568
39	K	L	-1.8381
40	P	L	-1.3708
41	G	L	-1.3171
42	Q	L	-1.6773
43	C	L	-0.7818
44	P	L	-1.2692
45	K	L	-1.2903
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	R	L	-0.4183
51	A	L	0.0000
52	F	L	1.4457
53	N	L	-0.0080
54	S	L	-0.6138
55	F	L	-0.4747
56	S	L	-1.0537
57	G	L	-0.9024
58	V	L	-0.6505
59	P	L	-1.0734
60	D	L	-2.0461
61	R	L	-1.8510
62	L	L	0.0000
63	T	L	-0.1429
64	G	L	0.0000
65	S	L	-0.0734
66	G	L	-0.8965
67	S	L	-1.2836
68	G	L	-1.9819
69	T	L	-2.4491
70	D	L	-2.7454
71	F	L	0.0000
72	T	L	-0.5054
73	L	L	0.0000
74	T	L	-0.7024
75	I	L	0.0000
76	S	L	-2.0456
77	N	L	-2.2586
78	V	L	0.0000
79	E	L	-1.7561
80	S	L	-1.2521
81	E	L	-1.9894
82	D	L	0.0000
83	L	L	-0.9359
84	A	L	0.0000
85	D	L	-1.5376
86	Y	L	0.0000
87	F	L	-0.1875
88	C	L	0.0000
89	L	L	0.0000
90	Q	L	0.0000
91	G	L	0.0000
92	A	L	0.0000
93	G	L	-0.7415
94	N	L	-1.2022
95	L	L	1.0051
96	D	L	0.0000
97	T	L	1.2253
98	F	L	2.1942
99	G	L	0.4782
100	G	L	-0.6806
101	G	L	-0.7653
102	T	L	0.0000
103	K	L	-1.1997
104	L	L	0.0000
105	E	L	-1.1211
106	I	L	-0.6222
107	K	L	-1.5849

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	-0.6686	4.5179
4.5	-0.7194	4.5179
5.0	-0.7784	4.5179
5.5	-0.8332	4.5179
6.0	-0.8714	4.5179
6.5	-0.8865	4.5179
7.0	-0.8802	4.5179
7.5	-0.8595	4.5179
8.0	-0.83	4.5179
8.5	-0.793	4.5179
9.0	-0.7478	4.5179