Project name: 773024ca4257e3

Chain sequence(s)	A: METQRASLCLGRWSLWLLLLALVVPSASAQALSYREAVLRAVDRLNEQSSEANLYRLLELDQPPKADEDPGTPKPVSFTVKETVCPRPTRQPPELCDFKENGRVKQCVGTVTLDQIKDPLDITCNEVQGVRGGRLCYCRRRFCVCVGRG
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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/773024ca4257e3/tmp/folded.pdb                 (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -3.5292
• Maximal score value: 4.3096
• Average score: -0.612
• Total score value: -91.1913

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	M	A	-0.4468
2	E	A	-2.2680
3	T	A	-1.7068
4	Q	A	-2.1504
5	R	A	-2.1480
6	A	A	-0.8501
7	S	A	-0.5471
8	L	A	0.2060
9	C	A	0.8892
10	L	A	1.6700
11	G	A	0.8874
12	R	A	0.4564
13	W	A	2.2701
14	S	A	2.1601
15	L	A	2.8866
16	W	A	3.0586
17	L	A	3.3891
18	L	A	3.9208
19	L	A	4.3096
20	L	A	3.8372
21	A	A	3.4761
22	L	A	4.0282
23	V	A	4.0215
24	V	A	3.2137
25	P	A	1.2585
26	S	A	0.5491
27	A	A	-0.1200
28	S	A	-0.6164
29	A	A	-0.5228
30	Q	A	-1.3584
31	A	A	-0.8558
32	L	A	-1.1573
33	S	A	-1.1023
34	Y	A	-1.2834
35	R	A	-2.2938
36	E	A	-2.1013
37	A	A	0.0000
38	V	A	0.0000
39	L	A	-1.3576
40	R	A	-2.1552
41	A	A	0.0000
42	V	A	0.0000
43	D	A	-3.1696
44	R	A	-2.6919
45	L	A	0.0000
46	N	A	0.0000
47	E	A	-3.3268
48	Q	A	-2.5782
49	S	A	-1.5389
50	S	A	-1.0163
51	E	A	-1.0386
52	A	A	-0.3600
53	N	A	-0.4071
54	L	A	0.0000
55	Y	A	0.0000
56	R	A	-1.1511
57	L	A	-0.5879
58	L	A	-0.5004
59	E	A	-1.9491
60	L	A	-1.6769
61	D	A	-2.7412
62	Q	A	-2.4107
63	P	A	-1.7642
64	P	A	-1.7899
65	K	A	-2.5592
66	A	A	-2.4146
67	D	A	-3.4844
68	E	A	-3.5292
69	D	A	-2.8607
70	P	A	-1.9204
71	G	A	-1.0466
72	T	A	-1.3594
73	P	A	-1.1340
74	K	A	0.0000
75	P	A	-0.3856
76	V	A	0.0000
77	S	A	-0.5717
78	F	A	0.0000
79	T	A	0.0000
80	V	A	0.0000
81	K	A	-1.5759
82	E	A	0.0000
83	T	A	0.0000
84	V	A	0.4442
85	C	A	0.1785
86	P	A	-0.2524
87	R	A	-1.2643
88	P	A	-1.4246
89	T	A	-1.6213
90	R	A	-2.2200
91	Q	A	-1.4110
92	P	A	-1.1949
93	P	A	0.0000
94	E	A	-1.5465
95	L	A	0.1142
96	C	A	0.0000
97	D	A	-1.6197
98	F	A	-1.3294
99	K	A	-2.0328
100	E	A	-2.9478
101	N	A	-2.7297
102	G	A	-2.0883
103	R	A	-2.7040
104	V	A	-1.4853
105	K	A	-1.2854
106	Q	A	-0.5726
107	C	A	0.0000
108	V	A	0.4820
109	G	A	-0.1314
110	T	A	-0.4731
111	V	A	0.0000
112	T	A	-0.7090
113	L	A	-0.7225
114	D	A	-0.8131
115	Q	A	-0.6235
116	I	A	0.5193
117	K	A	-1.3236
118	D	A	-1.5238
119	P	A	-1.1633
120	L	A	-1.2224
121	D	A	-1.6193
122	I	A	-0.4002
123	T	A	-0.2824
124	C	A	-0.4638
125	N	A	-1.8086
126	E	A	-2.2758
127	V	A	-0.9675
128	Q	A	-1.4497
129	G	A	-0.5849
130	V	A	0.2237
131	R	A	-1.6992
132	G	A	-1.4373
133	G	A	-1.3070
134	R	A	-1.5270
135	L	A	-0.2470
136	C	A	0.0000
137	Y	A	0.3005
138	C	A	-0.6857
139	R	A	-2.4366
140	R	A	-2.8546
141	R	A	-2.0616
142	F	A	0.7561
143	C	A	1.4997
144	V	A	2.6476
145	C	A	1.1143
146	V	A	0.8603
147	G	A	-1.3981
148	R	A	-2.4946
149	G	A	-1.8013

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	-0.0815	5.8492
4.5	-0.1733	5.8492
5.0	-0.2871	5.8492
5.5	-0.4073	5.8492
6.0	-0.5189	5.8492
6.5	-0.6093	5.8492
7.0	-0.6731	5.8492
7.5	-0.7163	5.8492
8.0	-0.7467	5.8492
8.5	-0.7656	5.8492
9.0	-0.7701	5.8492