Project name: qianhe

Chain sequence(s)	A: MFKNWTIAVLLLALVSASTAAAPVAEALEKRCGNLSTCVLGKLSQELHKLQTYPRQTAIGVGAPGGGGGSGGGGSAGYLLGKINLKALAALAKKILGGGGSGGGGSLAEAKVLANRELDKYGVSDYYKNLINNAKTVEGVKALIDEILAALP
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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/653bed105791e2f/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -3.7273
• Maximal score value: 4.675
• Average score: -0.4982
• Total score value: -75.7213

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	1.3806
2	F	A	1.7187
3	K	A	-0.5242
4	N	A	-0.2292
5	W	A	1.7746
6	T	A	1.5791
7	I	A	2.2425
8	A	A	2.2730
9	V	A	3.4840
10	L	A	4.4014
11	L	A	4.6750
12	L	A	4.3345
13	A	A	3.3299
14	L	A	3.8693
15	V	A	3.4493
16	S	A	1.6093
17	A	A	0.9687
18	S	A	0.3730
19	T	A	0.0532
20	A	A	-0.0059
21	A	A	0.2730
22	A	A	0.2919
23	P	A	0.3938
24	V	A	1.3257
25	A	A	-0.1414
26	E	A	-1.9575
27	A	A	-0.9726
28	L	A	-0.5754
29	E	A	-2.9380
30	K	A	-3.4434
31	R	A	-2.9250
32	C	A	-1.3759
33	G	A	-1.7204
34	N	A	-1.5279
35	L	A	0.8506
36	S	A	0.7241
37	T	A	0.7510
38	C	A	1.2152
39	V	A	1.4177
40	L	A	1.5955
41	G	A	0.1482
42	K	A	-0.9954
43	L	A	0.1339
44	S	A	-0.5620
45	Q	A	-2.0176
46	E	A	-1.8879
47	L	A	-0.7226
48	H	A	-1.6785
49	K	A	-1.6658
50	L	A	-0.1914
51	Q	A	-1.2068
52	T	A	-0.5287
53	Y	A	-0.0018
54	P	A	-1.0217
55	R	A	-2.3597
56	Q	A	-1.6711
57	T	A	-0.7321
58	A	A	0.4103
59	I	A	1.9565
60	G	A	1.2925
61	V	A	1.7819
62	G	A	0.4399
63	A	A	-0.1632
64	P	A	-0.6624
65	G	A	-0.9510
66	G	A	-1.1298
67	G	A	-1.1277
68	G	A	-1.1376
69	G	A	-1.1390
70	S	A	-0.9603
71	G	A	-1.1677
72	G	A	-1.2132
73	G	A	-1.1174
74	G	A	-1.0692
75	S	A	-0.2369
76	A	A	0.2965
77	G	A	0.4919
78	Y	A	1.8484
79	L	A	1.8212
80	L	A	0.7729
81	G	A	-0.4267
82	K	A	-1.4940
83	I	A	-0.8751
84	N	A	-1.6588
85	L	A	-0.4830
86	K	A	-1.5227
87	A	A	-0.9183
88	L	A	0.0000
89	A	A	-1.1930
90	A	A	-1.1146
91	L	A	-0.7871
92	A	A	-1.4177
93	K	A	-2.2590
94	K	A	-2.2286
95	I	A	-1.0240
96	L	A	-1.1415
97	G	A	-1.5623
98	G	A	-1.4079
99	G	A	-0.9768
100	G	A	-1.1354
101	S	A	-0.9505
102	G	A	-1.1504
103	G	A	-1.1826
104	G	A	-1.3948
105	G	A	-1.3837
106	S	A	-1.2307
107	L	A	-1.1047
108	A	A	-1.1008
109	E	A	-1.4766
110	A	A	0.0000
111	K	A	-1.0485
112	V	A	-0.2434
113	L	A	-0.4242
114	A	A	0.0000
115	N	A	-2.2154
116	R	A	-2.6767
117	E	A	-2.0435
118	L	A	0.0000
119	D	A	-3.7273
120	K	A	-3.0667
121	Y	A	-1.3649
122	G	A	-1.6181
123	V	A	0.0000
124	S	A	-1.1364
125	D	A	-1.8642
126	Y	A	0.0414
127	Y	A	-0.3046
128	K	A	-1.8011
129	N	A	-1.8143
130	L	A	-0.7201
131	I	A	0.0000
132	N	A	-1.9290
133	N	A	-2.3606
134	A	A	-2.1036
135	K	A	-2.3796
136	T	A	-1.6449
137	V	A	-1.1849
138	E	A	-2.1793
139	G	A	-1.8075
140	V	A	0.0000
141	K	A	-2.1886
142	A	A	-1.9018
143	L	A	-1.3356
144	I	A	-1.5927
145	D	A	-2.6891
146	E	A	-2.5171
147	I	A	0.0000
148	L	A	-0.5802
149	A	A	-0.7889
150	A	A	-0.3808
151	L	A	0.3314
152	P	A	0.0474

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	-0.0747	5.8216
4.5	-0.1347	5.8216
5.0	-0.2057	5.8216
5.5	-0.2701	5.8216
6.0	-0.3091	5.8216
6.5	-0.3082	5.8216
7.0	-0.2665	5.8216
7.5	-0.1972	5.8216
8.0	-0.1137	5.8216
8.5	-0.0217	5.8216
9.0	0.0772	5.8216