Project name: e202d8d938f841a

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGSFTFSSYGMNWFRQAPGKGRELVAVISPDGSYTGYADSVKGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGGGRSSSLKYWGQGTQVTVSS
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]                                                (00:00:00)
[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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e202d8d938f841a/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.968
• Maximal score value: 1.1939
• Average score: -0.8141
• Total score value: -97.6863

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	E	A	-2.2348
2	V	A	-1.4965
3	Q	A	-1.3471
4	L	A	0.0000
5	V	A	1.1939
6	E	A	0.0000
7	S	A	-0.3669
8	G	A	-1.1376
9	G	A	-0.7780
10	G	A	0.0955
11	L	A	0.9189
12	V	A	0.0000
13	Q	A	-1.5421
14	P	A	-1.8731
15	G	A	-1.6107
16	G	A	-1.0780
17	S	A	-1.3055
18	L	A	-0.8869
19	R	A	-1.9957
20	L	A	0.0000
21	S	A	-0.1920
22	C	A	0.0000
23	A	A	-0.0105
24	A	A	0.0000
25	S	A	-1.0590
26	G	A	-1.3796
27	S	A	-0.9921
28	F	A	0.0000
29	T	A	-0.3594
30	F	A	0.0000
31	S	A	-0.9888
32	S	A	-0.5990
33	Y	A	-0.5188
34	G	A	-0.3755
35	M	A	0.0000
36	N	A	0.0000
37	W	A	0.0000
38	F	A	0.0000
39	R	A	0.0000
40	Q	A	-1.7572
41	A	A	-1.7627
42	P	A	-1.2055
43	G	A	-1.6940
44	K	A	-2.7689
45	G	A	-2.4222
46	R	A	-2.4262
47	E	A	-1.9448
48	L	A	-0.5365
49	V	A	0.0000
50	A	A	0.0000
51	V	A	0.3684
52	I	A	0.0000
53	S	A	-0.4383
54	P	A	-1.0824
55	D	A	-2.0008
56	G	A	-1.0300
57	S	A	-0.2730
58	Y	A	0.8066
59	T	A	0.5754
60	G	A	-0.0083
61	Y	A	-0.7864
62	A	A	-1.3196
63	D	A	-2.4866
64	S	A	-1.8000
65	V	A	0.0000
66	K	A	-2.6223
67	G	A	-1.8027
68	R	A	-1.5694
69	F	A	0.0000
70	T	A	-0.7794
71	I	A	0.0000
72	S	A	-0.1786
73	R	A	-1.1618
74	D	A	-1.6592
75	N	A	-1.8815
76	A	A	-1.3294
77	K	A	-2.2175
78	R	A	-1.6592
79	M	A	-0.7523
80	V	A	0.0000
81	Y	A	-0.2919
82	L	A	0.0000
83	Q	A	-1.1096
84	M	A	0.0000
85	N	A	-1.5170
86	S	A	-1.4470
87	L	A	0.0000
88	R	A	-2.9680
89	A	A	-2.0852
90	E	A	-2.4844
91	D	A	0.0000
92	T	A	-0.9755
93	A	A	0.0000
94	V	A	-0.4547
95	Y	A	0.0000
96	Y	A	-0.2195
97	C	A	0.0000
98	A	A	0.0000
99	A	A	0.0000
100	G	A	-1.0904
101	G	A	-1.4262
102	G	A	-1.5072
103	R	A	-2.3093
104	S	A	-1.8767
105	S	A	-1.3728
106	S	A	-1.5681
107	L	A	0.0000
108	K	A	-1.6352
109	Y	A	-0.6694
110	W	A	-0.1348
111	G	A	-0.0801
112	Q	A	-0.8446
113	G	A	-0.4983
114	T	A	-0.6578
115	Q	A	-0.9659
116	V	A	0.0000
117	T	A	-0.4194
118	V	A	0.0000
119	S	A	-0.9444
120	S	A	-0.6073

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	-0.9223	1.4104
4.5	-0.9638	1.4104
5.0	-1.0098	1.4104
5.5	-1.0532	1.4104
6.0	-1.0853	1.4104
6.5	-1.0994	1.4104
7.0	-1.0952	1.4104
7.5	-1.0779	1.4104
8.0	-1.0516	1.4104
8.5	-1.0179	1.4104
9.0	-0.9788	1.4104