Project name: 43eca4f0cb6742b

Chain sequence(s)	A: DIVMTQSPLSLPVTPGEPASITCRSSQSLLHSNGYNYLEWYLQKPGQSPQLVIYLGSDRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYFCMQTLRTPYTFGQGTKLEI
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/43eca4f0cb6742b/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -3.4727
• Maximal score value: 1.8976
• Average score: -0.5628
• Total score value: -62.4655

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	D	A	-1.6560
2	I	A	0.0000
3	V	A	1.1117
4	M	A	0.0000
5	T	A	-0.4397
6	Q	A	0.0000
7	S	A	-0.2587
8	P	A	0.2765
9	L	A	1.0784
10	S	A	0.2638
11	L	A	0.3344
12	P	A	0.1571
13	V	A	-0.2872
14	T	A	-0.6453
15	P	A	-1.3129
16	G	A	-2.2423
17	E	A	-2.9186
18	P	A	-2.3984
19	A	A	0.0000
20	S	A	-0.7137
21	I	A	0.0000
22	T	A	-0.9273
23	C	A	0.0000
24	R	A	-2.2377
25	S	A	0.0000
26	S	A	-0.9955
27	Q	A	-1.5229
28	S	A	-0.9748
29	L	A	0.0000
30	L	A	0.4143
31	H	A	-0.1783
32	S	A	-0.6408
33	N	A	-0.9449
34	G	A	-0.3317
35	Y	A	0.8791
36	N	A	0.0000
37	Y	A	0.5846
38	L	A	0.0000
39	E	A	0.2082
40	W	A	0.0000
41	Y	A	0.0305
42	L	A	0.0000
43	Q	A	-1.3659
44	K	A	-1.8828
45	P	A	-1.2226
46	G	A	-1.4852
47	Q	A	-2.1564
48	S	A	-1.5292
49	P	A	-1.3028
50	Q	A	-1.4192
51	L	A	-0.3454
52	V	A	0.0000
53	I	A	0.0000
54	Y	A	0.2135
55	L	A	0.5688
56	G	A	0.0000
57	S	A	-0.6970
58	D	A	-1.4557
59	R	A	-1.4852
60	A	A	-0.7316
61	S	A	-0.6325
62	G	A	-0.7695
63	V	A	-0.8269
64	P	A	-1.1854
65	D	A	-2.3167
66	R	A	-2.0884
67	F	A	0.0000
68	S	A	-1.3734
69	G	A	-0.8518
70	S	A	-0.7591
71	G	A	-0.8525
72	S	A	-0.5215
73	G	A	-0.6679
74	T	A	-1.4884
75	D	A	-1.9707
76	F	A	0.0000
77	T	A	-0.9651
78	L	A	0.0000
79	K	A	-1.5686
80	I	A	0.0000
81	S	A	-2.4665
82	R	A	-3.4727
83	V	A	0.0000
84	E	A	-2.5054
85	A	A	-1.1534
86	E	A	-2.0038
87	D	A	0.0000
88	V	A	-0.5227
89	G	A	0.0000
90	V	A	-0.1480
91	Y	A	0.0000
92	F	A	0.3139
93	C	A	0.0000
94	M	A	0.0000
95	Q	A	0.0000
96	T	A	0.1976
97	L	A	-0.3545
98	R	A	-1.7827
99	T	A	-0.9474
100	P	A	-0.4035
101	Y	A	0.8731
102	T	A	0.9820
103	F	A	1.8976
104	G	A	0.0000
105	Q	A	-0.4734
106	G	A	0.0000
107	T	A	0.0000
108	K	A	-0.3713
109	L	A	0.0000
110	E	A	0.0787
111	I	A	1.2201

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	-0.2613	4.0768
4.5	-0.3181	4.0733
5.0	-0.3857	4.0674
5.5	-0.4547	4.0601
6.0	-0.5167	4.0526
6.5	-0.5656	4.046
7.0	-0.599	4.0415
7.5	-0.6203	4.0391
8.0	-0.6337	4.0382
8.5	-0.6399	4.0378
9.0	-0.6371	4.0374