Project name: AB04-PrD

Chain sequence(s)	A: GGPMRGGPGPGPGPYHRGRGGRGGNEPPPPPPPFRGARGGRSGGGPPNGRGGPGGGMVGGGGHRPHEGPGGGMGNSSGHRPHEGPGGGMGSGHRPHEGPGGSMGGGGGHRPHEGPGGGISGGSGHRPHEGPGGGMGAGGGHRPHEGPGGSMGGSGG
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5cf332633c25dbd/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -3.6209
• Maximal score value: 1.6596
• Average score: -1.5806
• Total score value: -246.5684

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	G	A	-0.6142
2	G	A	-0.7869
3	P	A	-0.6302
4	M	A	-0.3286
5	R	A	-1.8421
6	G	A	-1.4677
7	G	A	-1.3286
8	P	A	-1.1703
9	G	A	-1.0614
10	P	A	-0.9397
11	G	A	-0.9960
12	P	A	-0.7965
13	G	A	-0.7873
14	P	A	-0.6873
15	Y	A	-0.0944
16	H	A	-1.9299
17	R	A	-2.7443
18	G	A	-2.5242
19	R	A	-3.2638
20	G	A	-2.6385
21	G	A	-2.4044
22	R	A	-3.2198
23	G	A	-2.4212
24	G	A	-2.6840
25	N	A	-2.8756
26	E	A	-3.0958
27	P	A	-1.7692
28	P	A	-1.2270
29	P	A	-0.9348
30	P	A	-0.7037
31	P	A	-0.3675
32	P	A	-0.3651
33	P	A	-0.0947
34	F	A	0.7157
35	R	A	-1.4310
36	G	A	-1.2593
37	A	A	-1.4321
38	R	A	-2.8228
39	G	A	-2.1470
40	G	A	-2.2919
41	R	A	-2.7720
42	S	A	-1.7376
43	G	A	-1.6142
44	G	A	-1.3269
45	G	A	-1.2022
46	P	A	-1.1724
47	P	A	-1.5076
48	N	A	-2.2412
49	G	A	-2.2672
50	R	A	-2.7345
51	G	A	-1.9790
52	G	A	-1.4778
53	P	A	-1.0012
54	G	A	-1.0343
55	G	A	-0.5248
56	G	A	0.1232
57	M	A	1.2755
58	V	A	1.6596
59	G	A	0.2197
60	G	A	-0.5164
61	G	A	-1.3413
62	G	A	-1.9489
63	H	A	-2.5198
64	R	A	-3.1606
65	P	A	-2.5262
66	H	A	-2.8026
67	E	A	-3.1439
68	G	A	-2.0340
69	P	A	-1.5778
70	G	A	-1.3512
71	G	A	-1.1854
72	G	A	-0.7194
73	M	A	0.1396
74	G	A	-0.9845
75	N	A	-1.5881
76	S	A	-1.3284
77	S	A	-1.4252
78	G	A	-1.6982
79	H	A	-2.4585
80	R	A	-3.1983
81	P	A	-2.7618
82	H	A	-2.9748
83	E	A	-3.1490
84	G	A	-2.3640
85	P	A	-1.7320
86	G	A	-1.8293
87	G	A	-1.2245
88	G	A	-0.7122
89	M	A	0.3010
90	G	A	-1.1982
91	S	A	-1.3005
92	G	A	-1.5470
93	H	A	-2.6635
94	R	A	-3.2320
95	P	A	-2.8735
96	H	A	-3.0305
97	E	A	-3.3787
98	G	A	-2.5867
99	P	A	-1.7071
100	G	A	-1.7880
101	G	A	-1.0558
102	S	A	-0.4088
103	M	A	0.6486
104	G	A	-0.4946
105	G	A	-0.7749
106	G	A	-1.5317
107	G	A	-1.7873
108	G	A	-2.0003
109	H	A	-2.8777
110	R	A	-3.5660
111	P	A	-2.7455
112	H	A	-3.1570
113	E	A	-3.6209
114	G	A	-2.7144
115	P	A	-1.7815
116	G	A	-1.6804
117	G	A	-0.9749
118	G	A	-0.1964
119	I	A	1.4040
120	S	A	-0.0913
121	G	A	-0.8131
122	G	A	-1.4208
123	S	A	-1.4460
124	G	A	-1.8702
125	H	A	-3.0078
126	R	A	-3.3774
127	P	A	-2.8686
128	H	A	-3.3648
129	E	A	-3.3204
130	G	A	-2.5941
131	P	A	-1.7648
132	G	A	-1.6379
133	G	A	-1.2064
134	G	A	-0.5306
135	M	A	0.6473
136	G	A	-0.1535
137	A	A	-0.2998
138	G	A	-1.3307
139	G	A	-1.4855
140	G	A	-1.7101
141	H	A	-2.7332
142	R	A	-3.0807
143	P	A	-2.4873
144	H	A	-2.7422
145	E	A	-3.0465
146	G	A	-2.2185
147	P	A	-1.3753
148	G	A	-1.1907
149	G	A	-0.9277
150	S	A	-0.5682
151	M	A	0.4067
152	G	A	-0.4257
153	G	A	-0.7319
154	S	A	-0.7970
155	G	A	-0.9830
156	G	A	-0.8058

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	-0.6864	5.2724
4.5	-0.7191	5.2724
5.0	-0.7541	5.2724
5.5	-0.7768	5.2724
6.0	-0.775	5.2724
6.5	-0.7511	5.2724
7.0	-0.7237	5.2724
7.5	-0.7066	5.2724
8.0	-0.6993	5.2724
8.5	-0.6967	5.2724
9.0	-0.6962	5.2724