Project name: 6a6a0270f9117e7

Chain sequence(s)	A: SELTQDPAVSVALGQTVRITCQGDSLRTFYVSWYQQKPGQAPVLVMYGKNNRPSGIPDRFSASSSRDTASLTITGAQAEDEADYYCNSRDTSGDHYVAFGGGTKLTVL
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/6a6a0270f9117e7/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.3968
• Maximal score value: 1.7851
• Average score: -0.7754
• Total score value: -83.7385

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	S	A	-1.2610
2	E	A	-1.8671
3	L	A	0.0000
4	T	A	-0.9666
5	Q	A	-1.1916
6	D	A	-1.6025
7	P	A	-1.3425
8	A	A	-1.0917
9	V	A	-0.7586
10	S	A	-0.0364
11	V	A	0.0000
12	A	A	0.8152
13	L	A	1.2052
14	G	A	-0.3133
15	Q	A	-0.9186
16	T	A	-1.1111
17	V	A	0.0000
18	R	A	-1.8585
19	I	A	0.0000
20	T	A	-0.9447
21	C	A	0.0000
22	Q	A	-2.3723
23	G	A	-2.7005
24	D	A	-3.3663
25	S	A	0.0000
26	L	A	0.0000
27	R	A	-3.1898
28	T	A	-1.4506
29	F	A	-0.6991
30	Y	A	0.3411
31	V	A	0.0000
32	S	A	0.0442
33	W	A	0.0000
34	Y	A	0.6816
35	Q	A	-0.3635
36	Q	A	-1.1387
37	K	A	-1.8337
38	P	A	-1.3752
39	G	A	-1.3389
40	Q	A	-1.5847
41	A	A	-0.5927
42	P	A	-0.0890
43	V	A	1.0554
44	L	A	0.8206
45	V	A	0.0000
46	M	A	0.0000
47	Y	A	-0.6799
48	G	A	-1.1115
49	K	A	-2.4291
50	N	A	-2.8449
51	N	A	-2.8559
52	R	A	-3.0417
53	P	A	-1.0701
54	S	A	-0.9698
55	G	A	-1.0087
56	I	A	-1.0171
57	P	A	-1.4061
58	D	A	-2.3165
59	R	A	-1.2818
60	F	A	0.0000
61	S	A	-1.7238
62	A	A	0.0000
63	S	A	-0.9382
64	S	A	-1.5370
65	S	A	-1.8636
66	R	A	-3.3968
67	D	A	-3.2111
68	T	A	-2.0109
69	A	A	0.0000
70	S	A	0.0000
71	L	A	0.0000
72	T	A	-0.9032
73	I	A	0.0000
74	T	A	-1.0875
75	G	A	-0.8321
76	A	A	0.0000
77	Q	A	-0.8966
78	A	A	-0.7680
79	E	A	-2.2891
80	D	A	0.0000
81	E	A	-1.9981
82	A	A	0.0000
83	D	A	-1.7842
84	Y	A	0.0000
85	Y	A	0.3203
86	C	A	0.0000
87	N	A	0.9052
88	S	A	0.0000
89	R	A	-0.4088
90	D	A	-0.8473
91	T	A	-0.9972
92	S	A	-0.9660
93	G	A	-1.4988
94	D	A	-2.1165
95	H	A	-1.3241
96	Y	A	0.7786
97	V	A	1.5138
98	A	A	1.0066
99	F	A	1.7851
100	G	A	0.0000
101	G	A	-0.7372
102	G	A	-0.7608
103	T	A	0.0000
104	K	A	-2.3946
105	L	A	0.0000
106	T	A	-0.3121
107	V	A	0.3156
108	L	A	1.6689

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	-0.6149	4.0991
4.5	-0.6823	4.0282
5.0	-0.7591	3.9391
5.5	-0.8342	3.8455
6.0	-0.8966	3.7611
6.5	-0.9395	3.6993
7.0	-0.966	3.6646
7.5	-0.984	3.6489
8.0	-0.9966	3.6425
8.5	-1.0013	3.6401
9.0	-0.994	3.6389