Project name: AB03-PrD

Chain sequence(s)	A: NSPQGNSIYIRPYITTPGGTTRQTQQHSGWVSQFNPMNPQQVYQPSQPGPWTTCPASNPLSHTSSQQPNQQGHQTSHVYMPISSPTTSQPPTIHSSGSSQSSAHSQYNIQN
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 partially or entirely disordered. Average 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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ff47dddebef207/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:49)

• Minimal score value: -2.95
• Maximal score value: 2.5856
• Average score: -0.5113
• Total score value: -56.7578

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	N	A	-1.6235
2	S	A	-1.3682
3	P	A	-1.5965
4	Q	A	-2.1684
5	G	A	-1.5871
6	N	A	-1.2594
7	S	A	0.4296
8	I	A	2.4764
9	Y	A	2.5529
10	I	A	2.3790
11	R	A	0.1736
12	P	A	0.6732
13	Y	A	1.9217
14	I	A	2.2684
15	T	A	1.0606
16	T	A	0.2920
17	P	A	-0.4299
18	G	A	-0.8788
19	G	A	-1.1005
20	T	A	-1.2343
21	T	A	-1.5898
22	R	A	-2.7386
23	Q	A	-2.6961
24	T	A	-2.2833
25	Q	A	-2.7465
26	Q	A	-2.5898
27	H	A	-2.0036
28	S	A	-0.8348
29	G	A	0.0160
30	W	A	1.3962
31	V	A	2.0273
32	S	A	0.7369
33	Q	A	-0.0833
34	F	A	1.0221
35	N	A	-0.6819
36	P	A	-0.3789
37	M	A	0.0091
38	N	A	-1.6158
39	P	A	-1.3311
40	Q	A	-1.4508
41	Q	A	-0.9264
42	V	A	1.0730
43	Y	A	0.9761
44	Q	A	-0.5438
45	P	A	-0.7366
46	S	A	-1.1942
47	Q	A	-1.7533
48	P	A	-0.9692
49	G	A	-0.5452
50	P	A	-0.0634
51	W	A	0.9993
52	T	A	0.4728
53	T	A	0.4198
54	C	A	0.7093
55	P	A	-0.1361
56	A	A	-0.3783
57	S	A	-0.6211
58	N	A	-1.1156
59	P	A	-0.3617
60	L	A	0.6430
61	S	A	-0.2425
62	H	A	-0.8146
63	T	A	-0.7430
64	S	A	-1.1863
65	S	A	-1.4355
66	Q	A	-2.2135
67	Q	A	-2.5202
68	P	A	-2.3549
69	N	A	-2.8940
70	Q	A	-2.9500
71	Q	A	-2.8597
72	G	A	-2.4414
73	H	A	-2.3560
74	Q	A	-2.2052
75	T	A	-1.1573
76	S	A	-0.5660
77	H	A	0.0725
78	V	A	2.1165
79	Y	A	2.5856
80	M	A	2.4216
81	P	A	1.6843
82	I	A	2.1351
83	S	A	0.6550
84	S	A	0.0415
85	P	A	-0.2224
86	T	A	-0.5498
87	T	A	-0.7027
88	S	A	-0.9964
89	Q	A	-1.5382
90	P	A	-0.7488
91	P	A	-0.3205
92	T	A	0.1804
93	I	A	1.2820
94	H	A	-0.3012
95	S	A	-0.3891
96	S	A	-0.6607
97	G	A	-1.1296
98	S	A	-1.0610
99	S	A	-1.1848
100	Q	A	-1.6030
101	S	A	-1.1393
102	S	A	-1.0490
103	A	A	-1.0260
104	H	A	-1.3402
105	S	A	-1.0777
106	Q	A	-1.0519
107	Y	A	0.3583
108	N	A	-0.5552
109	I	A	0.6681
110	Q	A	-1.0292
111	N	A	-1.4544

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	0.1645	4.9174
4.5	0.167	4.9174
5.0	0.1741	4.9174
5.5	0.1915	4.9174
6.0	0.2227	4.9174
6.5	0.2599	4.9174
7.0	0.2885	4.9174
7.5	0.3034	4.9174
8.0	0.3092	4.9174
8.5	0.311	4.9174
9.0	0.311	4.9174