Project name: 25be6f4a4649ed6

Chain sequence(s)	A: ELTQSPSSLSASVGDRVTITCRASRYINNYLNWYQQKPGKAPNLLIAGASDLQSGVPSRFSGSGSGTDFTLTISSLQPEDFAIYYCQQSYSAPLFGGGTKVEIK
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                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/25be6f4a4649ed6/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -2.9874
• Maximal score value: 1.4165
• Average score: -0.6259
• Total score value: -65.0898

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	-2.1108
2	L	A	-1.4114
3	T	A	-1.2413
4	Q	A	0.0000
5	S	A	-0.6773
6	P	A	-0.4836
7	S	A	-0.6272
8	S	A	-0.8714
9	L	A	-0.5974
10	S	A	-0.9107
11	A	A	0.0000
12	S	A	-0.2911
13	V	A	0.3768
14	G	A	-0.7035
15	D	A	-1.4806
16	R	A	-2.1787
17	V	A	0.0000
18	T	A	-0.5912
19	I	A	0.0000
20	T	A	-0.9388
21	C	A	0.0000
22	R	A	-2.9874
23	A	A	-2.1936
24	S	A	-1.9881
25	R	A	-1.8736
26	Y	A	-0.0657
27	I	A	0.0000
28	N	A	-0.5275
29	N	A	-0.7618
30	Y	A	0.6069
31	L	A	0.0000
32	N	A	-0.0258
33	W	A	0.0000
34	Y	A	-0.0434
35	Q	A	-0.7959
36	Q	A	-1.3186
37	K	A	-1.7110
38	P	A	-1.1872
39	G	A	-1.5680
40	K	A	-2.4181
41	A	A	-1.4690
42	P	A	-1.2976
43	N	A	-1.5567
44	L	A	-0.3691
45	L	A	0.0000
46	I	A	0.0000
47	A	A	-0.7035
48	G	A	-0.8939
49	A	A	0.0000
50	S	A	-1.3226
51	D	A	-1.9168
52	L	A	-0.7836
53	Q	A	-0.9872
54	S	A	-0.7120
55	G	A	-0.5857
56	V	A	-0.3861
57	P	A	-0.3700
58	S	A	-0.4516
59	R	A	-0.7468
60	F	A	0.0000
61	S	A	-0.5527
62	G	A	0.0000
63	S	A	-1.1764
64	G	A	-1.6081
65	S	A	-1.2893
66	G	A	-1.0238
67	T	A	-1.7355
68	D	A	-2.8743
69	F	A	0.0000
70	T	A	-0.9414
71	L	A	0.0000
72	T	A	-0.5889
73	I	A	0.0000
74	S	A	-1.2498
75	S	A	-1.0699
76	L	A	0.0000
77	Q	A	-0.7180
78	P	A	-0.8824
79	E	A	-1.8982
80	D	A	0.0000
81	F	A	-0.5882
82	A	A	0.0000
83	I	A	-0.4778
84	Y	A	0.0000
85	Y	A	0.3607
86	C	A	0.0000
87	Q	A	0.0000
88	Q	A	0.0000
89	S	A	0.5650
90	Y	A	0.7865
91	S	A	0.2904
92	A	A	0.2854
93	P	A	0.3535
94	L	A	0.7829
95	F	A	1.4165
96	G	A	0.0000
97	G	A	-0.2786
98	G	A	0.0000
99	T	A	0.0000
100	K	A	-1.0737
101	V	A	0.0000
102	E	A	-1.2044
103	I	A	0.4647
104	K	A	-1.0148

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	-0.5088	4.0446
4.5	-0.563	3.9781
5.0	-0.6267	3.9034
5.5	-0.6898	3.832
6.0	-0.7412	3.7757
6.5	-0.7727	3.7422
7.0	-0.7846	3.7273
7.5	-0.7844	3.7219
8.0	-0.7774	3.7201
8.5	-0.7648	3.7195
9.0	-0.7455	3.7193