Project name: 1622878ab5c20ae

Chain sequence(s)	A: DFMLTQPHSVSESPGKTVTISCTGNSGSIASNYVQWIQQRPGSAPTTVIYEDTHRPSGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCQSYDYNDHVVFGGGTKLTVL
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1622878ab5c20ae/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -2.6206
• Maximal score value: 1.8605
• Average score: -0.6393
• Total score value: -70.9572

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	-1.7426
2	F	A	0.0000
3	M	A	0.0350
4	L	A	0.0000
5	T	A	-0.2438
6	Q	A	-0.5832
7	P	A	-0.9343
8	H	A	-1.5722
9	S	A	-1.1267
10	V	A	-0.5332
11	S	A	-0.1688
12	E	A	-0.4910
13	S	A	-0.5075
14	P	A	-0.9981
15	G	A	-1.7029
16	K	A	-2.2705
17	T	A	-1.3422
18	V	A	0.0000
19	T	A	-0.1588
20	I	A	0.0000
21	S	A	-0.1605
22	C	A	0.0000
23	T	A	-0.5777
24	G	A	0.0000
25	N	A	-1.5689
26	S	A	-1.3073
27	G	A	-0.9220
28	S	A	-0.9474
29	I	A	0.0000
30	A	A	-0.3305
31	S	A	-0.1419
32	N	A	-0.1354
33	Y	A	0.7927
34	V	A	0.0000
35	Q	A	-0.0229
36	W	A	0.0000
37	I	A	0.0000
38	Q	A	0.0000
39	Q	A	-1.8124
40	R	A	-2.6121
41	P	A	-1.5325
42	G	A	-1.0967
43	S	A	-1.0396
44	A	A	-0.6536
45	P	A	-0.8516
46	T	A	-0.4331
47	T	A	-0.1675
48	V	A	0.0000
49	I	A	0.0000
50	Y	A	-0.3742
51	E	A	-0.6954
52	D	A	-0.4907
53	T	A	-0.6831
54	H	A	-1.2638
55	R	A	-1.5764
56	P	A	-0.6676
57	S	A	-0.6615
58	G	A	-0.8249
59	V	A	-0.8589
60	P	A	-1.3081
61	D	A	-2.2145
62	R	A	-1.3874
63	F	A	0.0000
64	S	A	-0.9055
65	G	A	-0.5289
66	S	A	-0.5533
67	I	A	-0.2521
68	D	A	-1.3129
69	S	A	-0.9855
70	S	A	-0.8074
71	S	A	-0.8015
72	N	A	-1.1035
73	S	A	-0.8288
74	A	A	0.0000
75	S	A	-0.3693
76	L	A	0.0000
77	T	A	-0.2718
78	I	A	0.0000
79	S	A	-1.3175
80	G	A	-1.3316
81	L	A	0.0000
82	K	A	-1.9752
83	T	A	-1.5010
84	E	A	-2.6206
85	D	A	0.0000
86	E	A	-2.3577
87	A	A	0.0000
88	D	A	-2.1174
89	Y	A	0.0000
90	Y	A	0.0039
91	C	A	0.0000
92	Q	A	0.0000
93	S	A	0.0000
94	Y	A	0.2621
95	D	A	-0.8244
96	Y	A	-0.3447
97	N	A	-1.6564
98	D	A	-2.1884
99	H	A	-1.2380
100	V	A	0.5870
101	V	A	0.0000
102	F	A	1.8605
103	G	A	0.5755
104	G	A	-0.4318
105	G	A	-0.7301
106	T	A	0.0000
107	K	A	-2.1485
108	L	A	0.0000
109	T	A	-0.6715
110	V	A	-0.4090
111	L	A	1.2063

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	-0.5407	3.7937
4.5	-0.5957	3.7957
5.0	-0.6586	3.8013
5.5	-0.7183	3.8149
6.0	-0.7649	3.8383
6.5	-0.7966	3.8647
7.0	-0.8196	3.8834
7.5	-0.8384	3.8924
8.0	-0.8523	3.8958
8.5	-0.859	3.8968
9.0	-0.8569	3.897