Project name: 50f6213af6b22a1 [mutate: LD35A]

Chain sequence(s)	A: TEVKVIQPEKSVSVAAGDSTVLNCTLTSLLPVGPIRWYRGVSRQLIYSFTTEHFPRVTNVATKRSNLDFSIRISNVTPEDAGTYYCVKFQRGSPDTEIQSGGGTEVYVLA; B: YRYSAVYSIHPSWCG
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LD35A
Energy difference between WT (input) and mutated protein (by FoldX)	0.649789 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:28)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d9049b6e4117bc/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -2.7978
• Maximal score value: 1.6435
• Average score: -0.4949
• Total score value: -61.8657

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
6	T	A	-1.2010
7	E	A	-2.4873
8	V	A	0.0000
9	K	A	-1.9328
10	V	A	-0.6803
11	I	A	-0.1738
12	Q	A	-0.8760
13	P	A	-1.1211
14	E	A	-2.0382
15	K	A	-2.4949
16	S	A	-1.3309
17	V	A	-0.2815
18	S	A	0.4297
19	V	A	0.0000
20	A	A	-0.2379
21	A	A	-0.8134
22	G	A	-1.7673
23	D	A	-2.3547
24	S	A	-1.5285
25	T	A	0.0000
26	V	A	0.3743
27	L	A	0.0000
28	N	A	-0.4917
29	C	A	0.0000
30	T	A	0.0000
31	L	A	0.0000
32	T	A	-1.2826
33	S	A	-1.2219
34	L	A	-0.4071
35	D	A	-1.3790	mutated: LD35A
36	P	A	-0.8463
37	V	A	0.1641
38	G	A	0.0000
39	P	A	-0.8829
40	I	A	0.0000
41	R	A	-0.2287
42	W	A	0.0000
43	Y	A	0.0000
44	R	A	-0.5323
45	G	A	-0.0643
46	V	A	1.0856
49	S	A	-0.2851
50	R	A	-0.6541
51	Q	A	-1.0508
52	L	A	-0.1815
53	I	A	0.0000
54	Y	A	0.0000
55	S	A	0.0000
56	F	A	0.0000
57	T	A	-0.6637
58	T	A	-0.8821
59	E	A	-1.9002
60	H	A	-1.9861
61	F	A	-0.5662
62	P	A	-0.7499
63	R	A	-0.9540
64	V	A	1.1044
65	T	A	0.5531
66	N	A	0.5250
67	V	A	1.6435
70	A	A	-0.8060
71	T	A	-1.5801
72	K	A	-2.7192
73	R	A	-2.7978
74	S	A	-1.4351
75	N	A	-1.4590
76	L	A	-0.9556
77	D	A	-0.7147
78	F	A	0.0000
79	S	A	0.0000
80	I	A	0.0000
81	R	A	-0.3744
82	I	A	0.0000
83	S	A	-1.1946
84	N	A	-2.2573
85	V	A	0.0000
86	T	A	-1.1969
87	P	A	-0.7826
88	E	A	-1.9140
89	D	A	0.0000
90	A	A	-0.3896
91	G	A	-0.5762
92	T	A	-0.4593
93	Y	A	0.0000
94	Y	A	0.0873
95	C	A	0.0000
96	V	A	0.0000
97	K	A	0.0000
98	F	A	0.0000
99	Q	A	-1.6813
100	R	A	-2.0978
101	G	A	-1.3207
102	S	A	-0.9645
103	P	A	-1.2090
104	D	A	-1.7056
105	T	A	-1.4592
106	E	A	-1.7417
107	I	A	-0.7662
108	Q	A	-1.2856
109	S	A	-0.7280
110	G	A	0.0000
111	G	A	-0.9359
112	G	A	0.0000
113	T	A	0.0000
114	E	A	-1.1640
115	V	A	0.0000
116	Y	A	1.0068
117	V	A	0.5628
118	L	A	1.1564
119	A	A	0.6559
102	Y	B	1.3275
103	R	B	0.0304
104	Y	B	0.3659
105	S	B	0.4553
106	A	B	0.4691
107	V	B	0.5902
108	Y	B	0.4717
109	S	B	0.1469
110	I	B	0.0000
111	H	B	0.0000
112	P	B	-0.3352
113	S	B	0.0928
114	W	B	1.1642
115	C	B	0.9885
116	G	B	0.2201

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3742	3.3905
4.5	-0.4306	3.3905
5.0	-0.4975	3.3905
5.5	-0.562	3.3905
6.0	-0.6108	3.3905
6.5	-0.6351	3.3905
7.0	-0.6379	3.3905
7.5	-0.6294	3.3905
8.0	-0.6163	3.3903
8.5	-0.5995	3.3898
9.0	-0.5776	3.3884