Project name: 719d6647ad10d1c

Chain sequence(s)	A: ELTQSPLSLPVTLGQPASISCRSSQSLVYNDGSTYLNWFHQRPGQSPRRLISRVSNRDPGVPDRFSGSGSGTEFTLKISRVEAEDVGVYYCMQGTHWPLFGPGTKVDIK
Selected Chain(s)	A
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 A 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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/719d6647ad10d1c/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)

• Minimal score value: -2.8431
• Maximal score value: 1.6668
• Average score: -0.7795
• Total score value: -84.9627

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	A	-1.9186
2	L	A	0.0000
3	T	A	-0.7978
4	Q	A	0.0000
5	S	A	-0.0312
6	P	A	0.3533
7	L	A	1.1843
8	S	A	0.0646
9	L	A	-0.2780
10	P	A	-1.0474
11	V	A	0.0000
12	T	A	-0.8821
13	L	A	-0.6120
14	G	A	-1.2007
15	Q	A	-1.6298
16	P	A	-1.7024
17	A	A	0.0000
18	S	A	-0.6235
19	I	A	0.0000
20	S	A	-0.8583
21	C	A	0.0000
22	R	A	-2.5355
23	S	A	0.0000
24	S	A	-1.9847
25	Q	A	-2.0061
26	S	A	-0.8492
27	L	A	0.0000
28	V	A	0.4374
29	Y	A	-0.0887
30	N	A	-1.6949
31	D	A	-2.2206
32	G	A	-1.1733
33	S	A	-0.5700
34	T	A	-0.1275
35	Y	A	0.2808
36	L	A	0.0000
37	N	A	-0.5151
38	W	A	0.0000
39	F	A	-0.4376
40	H	A	0.0000
41	Q	A	-1.7854
42	R	A	-2.4408
43	P	A	-1.4743
44	G	A	-1.6170
45	Q	A	-2.3294
46	S	A	-1.7724
47	P	A	-1.7535
48	R	A	-2.2506
49	R	A	-1.8120
50	L	A	0.0000
51	I	A	0.0000
52	S	A	-1.3868
53	R	A	-1.3564
54	V	A	-0.9800
55	S	A	-1.4763
56	N	A	-2.2936
57	R	A	-2.6017
58	D	A	-1.7313
59	P	A	-1.0987
60	G	A	-1.0005
61	V	A	-1.2918
62	P	A	-1.3387
63	D	A	-2.3973
64	R	A	-2.0422
65	F	A	0.0000
66	S	A	-1.4216
67	G	A	-1.1378
68	S	A	-1.1405
69	G	A	-1.2421
70	S	A	-0.9641
71	G	A	-0.8925
72	T	A	-1.7340
73	E	A	-2.7103
74	F	A	0.0000
75	T	A	-1.1205
76	L	A	0.0000
77	K	A	-1.5805
78	I	A	0.0000
79	S	A	-2.1370
80	R	A	-2.8431
81	V	A	0.0000
82	E	A	-1.8087
83	A	A	-1.0606
84	E	A	-2.0438
85	D	A	0.0000
86	V	A	-1.0924
87	G	A	0.0000
88	V	A	-0.2987
89	Y	A	0.0000
90	Y	A	0.2516
91	C	A	0.0000
92	M	A	0.8070
93	Q	A	0.0000
94	G	A	0.2582
95	T	A	0.1485
96	H	A	0.0733
97	W	A	0.9652
98	P	A	0.6740
99	L	A	1.1052
100	F	A	1.6668
101	G	A	0.0000
102	P	A	0.4108
103	G	A	0.0000
104	T	A	0.0000
105	K	A	-0.6871
106	V	A	0.0000
107	D	A	-1.3337
108	I	A	-0.7303
109	K	A	-1.6487

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	-0.5533	4.7292
4.5	-0.6109	4.6992
5.0	-0.678	4.659
5.5	-0.7455	4.6156
6.0	-0.8048	4.5744
6.5	-0.8474	4.5411
7.0	-0.8706	4.5209
7.5	-0.8795	4.5119
8.0	-0.8786	4.5086
8.5	-0.8699	4.5075
9.0	-0.8536	4.5071