Project name: ea7bb37ee0d4327

Chain sequence(s)	A: QVKLEESGGGLVQAGRSLRLSCAASEHTFSSHVMGWFRQAPGKERESVAVIGWRDISTSYADSVKGRFTISRDNAKKTLYLQMNSLKPEDTAVYYCAARRIDAADFDSWGQGTQVTVSS; C: LQMAGQCSQNEYFDSLLHACIPCQLRCSSNTPPLTCQRYCNASV
Selected Chain(s)	A,C
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 all 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea7bb37ee0d4327/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)

• Minimal score value: -4.0312
• Maximal score value: 1.5102
• Average score: -0.9302
• Total score value: -151.6234

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	Q	A	-2.4151
2	V	A	0.0000
3	K	A	-2.7389
4	L	A	0.0000
5	E	A	-2.1567
6	E	A	0.0000
7	S	A	-1.3536
8	G	A	-1.2462
9	G	A	-0.9417
10	G	A	-0.1722
11	L	A	1.1518
12	V	A	-0.0757
13	Q	A	-1.1492
14	A	A	-1.6602
15	G	A	-1.9658
16	R	A	-2.5311
17	S	A	-1.9637
18	L	A	-1.4058
19	R	A	-2.1099
20	L	A	0.0000
21	S	A	-0.8240
22	C	A	0.0000
23	A	A	-1.7084
24	A	A	-2.2579
25	S	A	-2.2177
26	E	A	-2.9961
27	H	A	-2.3687
28	T	A	0.0000
29	F	A	-0.6918
30	S	A	-0.7405
31	S	A	-1.1769
32	H	A	-1.3430
33	V	A	0.0000
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	F	A	-0.3755
38	R	A	0.0000
39	Q	A	-2.2960
40	A	A	-2.0013
41	P	A	-1.4948
42	G	A	-2.0464
43	K	A	-3.5622
44	E	A	-4.0312
45	R	A	-3.7308
46	E	A	-2.5215
47	S	A	-0.8383
48	V	A	0.0000
49	A	A	0.0000
50	V	A	0.0000
51	I	A	0.0000
52	G	A	0.0000
53	W	A	-0.3566
54	R	A	-1.0797
55	D	A	-0.6539
56	I	A	0.4690
57	S	A	0.0700
58	T	A	0.0068
59	S	A	0.0000
60	Y	A	0.0000
61	A	A	0.0000
62	D	A	-2.3928
63	S	A	-1.6441
64	V	A	0.0000
65	K	A	-2.4251
66	G	A	-1.7080
67	R	A	-1.3428
68	F	A	0.0000
69	T	A	-0.7901
70	I	A	0.0000
71	S	A	-0.4058
72	R	A	-1.0232
73	D	A	-1.5546
74	N	A	-2.0972
75	A	A	-1.7231
76	K	A	-2.7238
77	K	A	-2.6165
78	T	A	-1.7460
79	L	A	0.0000
80	Y	A	-0.3506
81	L	A	0.0000
82	Q	A	-1.1100
83	M	A	0.0000
84	N	A	-1.7915
85	S	A	-1.6554
86	L	A	0.0000
87	K	A	-2.1298
88	P	A	-1.7116
89	E	A	-2.2379
90	D	A	0.0000
91	T	A	-0.8223
92	A	A	0.0000
93	V	A	-0.4351
94	Y	A	0.0000
95	Y	A	-0.4292
96	C	A	0.0000
97	A	A	0.0000
98	A	A	0.0000
99	R	A	0.0000
100	R	A	-2.8729
101	I	A	-1.5340
102	D	A	-2.3323
103	A	A	-1.9446
104	A	A	-1.4548
105	D	A	-2.4421
106	F	A	-1.6508
107	D	A	-2.6153
108	S	A	0.0000
109	W	A	-0.6838
110	G	A	-1.2299
111	Q	A	-1.4554
112	G	A	-0.9695
113	T	A	-1.1119
114	Q	A	-1.0050
115	V	A	0.0000
116	T	A	-0.1786
117	V	A	0.0000
118	S	A	-0.5724
119	S	A	-0.6295
2	L	C	-0.1288
3	Q	C	-1.2896
4	M	C	-0.6010
5	A	C	-0.8325
6	G	C	-1.1260
7	Q	C	-1.4692
8	C	C	-0.8203
9	S	C	-1.1158
10	Q	C	-1.9923
11	N	C	-2.0934
12	E	C	-1.0352
13	Y	C	0.0043
14	F	C	0.6623
15	D	C	0.2759
16	S	C	0.0427
17	L	C	-0.3481
18	L	C	-0.1816
19	H	C	0.2445
20	A	C	0.0000
21	C	C	0.0000
22	I	C	0.0000
23	P	C	-0.6302
24	C	C	0.0000
25	Q	C	-0.7666
26	L	C	0.6537
27	R	C	-0.4712
28	C	C	-0.5680
29	S	C	-0.5433
30	S	C	-0.8564
31	N	C	-1.5395
32	T	C	-0.5637
33	P	C	-0.4529
34	P	C	0.2723
35	L	C	0.7156
36	T	C	-0.3467
37	C	C	0.0000
38	Q	C	-2.2659
39	R	C	-2.8435
40	Y	C	-2.0108
41	C	C	-1.4036
42	N	C	-1.7953
43	A	C	-0.7971
44	S	C	-0.0657
45	V	C	1.5102

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	-0.9026	1.9713
4.5	-0.9583	1.9221
5.0	-1.0241	1.8705
5.5	-1.0881	1.8212
6.0	-1.1383	1.7764
6.5	-1.1674	1.7362
7.0	-1.1765	1.6996
7.5	-1.1726	1.6868
8.0	-1.1607	1.6868
8.5	-1.1411	1.6868
9.0	-1.113	1.6868