Project name: d4551bcd5da853e

Chain sequence(s)	A: MASLATLAAVQPTTLKGLAGSSIAGTKLHIKPARQSFKLNNVRSGAIVAKYGDKSVYFDLEDIANTTGQWDVYGSDAPSPYNSLQSKFFETFAAPFTKRGLLLKFLILGGGSLLTYVSANAPQDVLPITRGPQQPPKLGPRGKI
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d4551bcd5da853e/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)

• Minimal score value: -2.7568
• Maximal score value: 3.286
• Average score: 0.1301
• Total score value: 18.7335

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	1.0378
2	A	A	0.8717
3	S	A	0.7918
4	L	A	1.6434
5	A	A	1.1372
6	T	A	1.0806
7	L	A	1.9553
8	A	A	1.1320
9	A	A	0.9796
10	V	A	1.3440
11	Q	A	-0.4675
12	P	A	-0.2280
13	T	A	-0.1042
14	T	A	-0.1584
15	L	A	0.8301
16	K	A	-0.8426
17	G	A	-0.1398
18	L	A	1.2527
19	A	A	0.7408
20	G	A	0.4314
21	S	A	0.3528
22	S	A	0.8046
23	I	A	1.8195
24	A	A	0.5241
25	G	A	-0.1758
26	T	A	-0.5393
27	K	A	-0.8463
28	L	A	0.3475
29	H	A	-0.3143
30	I	A	0.8053
31	K	A	-1.1764
32	P	A	-1.2971
33	A	A	-1.5440
34	R	A	-2.4980
35	Q	A	-1.8928
36	S	A	-0.6922
37	F	A	0.6579
38	K	A	-0.7989
39	L	A	0.5926
40	N	A	-1.0666
41	N	A	-1.4180
42	V	A	0.0233
43	R	A	-1.7553
44	S	A	-0.6714
45	G	A	0.0569
46	A	A	1.0561
47	I	A	2.5234
48	V	A	2.2311
49	A	A	0.6615
50	K	A	-1.3199
51	Y	A	-0.5079
52	G	A	-1.5151
53	D	A	-2.7568
54	K	A	-2.6516
55	S	A	-0.8122
56	V	A	-0.1332
57	Y	A	1.3019
58	F	A	2.3465
59	D	A	0.0000
60	L	A	1.2999
61	E	A	-0.8163
62	D	A	-0.2066
63	I	A	1.0096
64	A	A	-0.0844
65	N	A	-0.0864
66	T	A	0.8639
67	T	A	0.2103
68	G	A	-0.3755
69	Q	A	-0.8755
70	W	A	0.2105
71	D	A	-0.4391
72	V	A	1.5696
73	Y	A	1.3160
74	G	A	-0.3230
75	S	A	-1.0284
76	D	A	-1.9311
77	A	A	-1.1570
78	P	A	-0.6895
79	S	A	-0.4935
80	P	A	-0.1006
81	Y	A	0.2636
82	N	A	-0.8684
83	S	A	-0.3338
84	L	A	0.7190
85	Q	A	-0.0543
86	S	A	-0.3101
87	K	A	-0.5957
88	F	A	1.6834
89	F	A	1.9360
90	E	A	-0.4811
91	T	A	0.6319
92	F	A	2.3784
93	A	A	1.2174
94	A	A	0.5703
95	P	A	0.1463
96	F	A	1.0027
97	T	A	-0.7140
98	K	A	-1.8774
99	R	A	-2.0870
100	G	A	-0.8537
101	L	A	0.1339
102	L	A	0.8834
103	L	A	1.1642
104	K	A	0.7434
105	F	A	2.4968
106	L	A	3.0376
107	I	A	3.2860
108	L	A	3.0084
109	G	A	2.1645
110	G	A	2.1976
111	G	A	2.3412
112	S	A	2.1166
113	L	A	3.2277
114	L	A	2.8600
115	T	A	1.7848
116	Y	A	2.4827
117	V	A	2.4179
118	S	A	1.1915
119	A	A	0.5735
120	N	A	-0.5034
121	A	A	0.0094
122	P	A	-1.1918
123	Q	A	-2.0810
124	D	A	-1.6573
125	V	A	0.6801
126	L	A	0.5738
127	P	A	-0.0408
128	I	A	1.1961
129	T	A	-0.5454
130	R	A	-2.1337
131	G	A	-1.1373
132	P	A	-1.4846
133	Q	A	-2.3519
134	Q	A	-2.2969
135	P	A	-1.4856
136	P	A	-0.9206
137	K	A	-1.2508
138	L	A	0.1813
139	G	A	-0.5922
140	P	A	-1.3052
141	R	A	-2.2368
142	G	A	-1.5879
143	K	A	-1.3540
144	I	A	0.8821

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	0.8464	6.9648
4.5	0.8052	6.9004
5.0	0.7617	6.8032
5.5	0.7304	6.696
6.0	0.7273	6.6065
6.5	0.7578	6.5547
7.0	0.8149	6.5505
7.5	0.8887	6.5872
8.0	0.9728	6.6467
8.5	1.0654	6.715
9.0	1.1662	6.7854