Project name: c65bb85c5996904

Chain sequence(s)	A: DIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYSTPWTFGQGTKVEIE
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c65bb85c5996904/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)

• Minimal score value: -2.4748
• Maximal score value: 1.4076
• Average score: -0.4987
• Total score value: -53.3558

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	-2.1290
2	I	A	0.0000
3	Q	A	-1.9360
4	M	A	0.0000
5	T	A	-1.1233
6	Q	A	0.0000
7	S	A	-0.8462
8	P	A	-0.6964
9	S	A	-1.0040
10	S	A	-1.3291
11	L	A	-0.9206
12	S	A	-1.2480
13	A	A	0.0000
14	S	A	-0.5035
15	V	A	0.2254
16	G	A	-0.8744
17	D	A	-1.7549
18	R	A	-2.3188
19	V	A	0.0000
20	T	A	-0.6268
21	I	A	0.0000
22	T	A	-0.7363
23	C	A	0.0000
24	R	A	-2.4748
25	A	A	0.0000
26	S	A	-1.8585
27	Q	A	-1.9080
28	S	A	-0.9352
29	I	A	0.0000
30	S	A	-0.0944
31	S	A	0.2985
32	Y	A	1.4076
33	L	A	0.0000
34	N	A	0.6924
35	W	A	0.0000
36	Y	A	0.0321
37	Q	A	0.0000
38	Q	A	-1.4772
39	K	A	-1.8138
40	P	A	-1.2239
41	G	A	-1.5647
42	K	A	-2.3974
43	A	A	-1.4539
44	P	A	-1.3271
45	K	A	-1.4932
46	L	A	-0.1342
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.9274
50	A	A	0.5687
51	A	A	0.0000
52	S	A	-0.0758
53	S	A	0.1396
54	L	A	0.2669
55	Q	A	-0.2775
56	S	A	-0.4178
57	G	A	-0.5494
58	V	A	-0.3294
59	P	A	-0.3601
60	S	A	-0.4275
61	R	A	-0.7024
62	F	A	0.0000
63	S	A	-0.2985
64	G	A	0.0000
65	S	A	-0.7013
66	G	A	-1.1173
67	S	A	-0.8813
68	G	A	-0.9716
69	T	A	-1.6223
70	D	A	-2.0430
71	F	A	0.0000
72	T	A	-0.7376
73	L	A	0.0000
74	T	A	-0.5907
75	I	A	0.0000
76	S	A	-1.3153
77	S	A	-1.1712
78	L	A	0.0000
79	Q	A	-0.9947
80	P	A	-0.9554
81	E	A	-1.9036
82	D	A	0.0000
83	F	A	-0.8978
84	A	A	0.0000
85	T	A	0.0000
86	Y	A	0.0000
87	Y	A	-0.0048
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	S	A	1.2798
92	Y	A	1.3258
93	S	A	0.3916
94	T	A	0.0477
95	P	A	0.2010
96	W	A	1.0668
97	T	A	0.4632
98	F	A	1.0268
99	G	A	0.0000
100	Q	A	-1.0438
101	G	A	0.0000
102	T	A	0.0000
103	K	A	-2.2084
104	V	A	0.0000
105	E	A	-1.7828
106	I	A	0.1333
107	E	A	-1.2655

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	-0.4259	4.4136
4.5	-0.468	4.3595
5.0	-0.5198	4.2974
5.5	-0.5731	4.2321
6.0	-0.6179	4.1658
6.5	-0.6449	4.0992
7.0	-0.651	4.0328
7.5	-0.6414	3.9672
8.0	-0.6226	3.9043
8.5	-0.5974	3.8483
9.0	-0.5663	3.8063