Project name: 567eac10d3e7c35

Chain sequence(s)	A: MIIIRLASIILLVSWTAPAFAQTAAPAGVAPGSPQAGPDSGTSRDDIPTPPPRPTGEWIKTWGAIAGSDSTGEAGTAAGELSEDKAKDIAIRRSSVNGASDSKINLVYRNQAAALVSTQSDSFYQGSATKERAIDLAIGNAKKSRSGEAKVLYSGASDPIFKKY
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/567eac10d3e7c35/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)

• Minimal score value: -3.7414
• Maximal score value: 4.4366
• Average score: -0.6778
• Total score value: -111.1641

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	2.8995
2	I	A	3.6694
3	I	A	3.9075
4	I	A	3.4142
5	R	A	1.5685
6	L	A	2.9004
7	A	A	2.8816
8	S	A	2.6788
9	I	A	3.7055
10	I	A	4.4324
11	L	A	4.4366
12	L	A	4.4309
13	V	A	4.1774
14	S	A	2.7957
15	W	A	2.4735
16	T	A	1.0103
17	A	A	0.4538
18	P	A	0.4493
19	A	A	0.7530
20	F	A	1.5983
21	A	A	0.3766
22	Q	A	-0.6552
23	T	A	-0.5504
24	A	A	-0.8209
25	A	A	-0.9307
26	P	A	-0.4590
27	A	A	-0.1766
28	G	A	-0.3711
29	V	A	-0.3535
30	A	A	-0.3943
31	P	A	-0.8252
32	G	A	-0.8526
33	S	A	-0.8554
34	P	A	-1.2721
35	Q	A	-1.9629
36	A	A	0.0000
37	G	A	-1.5344
38	P	A	-1.5500
39	D	A	-2.7393
40	S	A	-1.9636
41	G	A	-2.5091
42	T	A	-2.2949
43	S	A	-2.6027
44	R	A	-3.3529
45	D	A	-3.0874
46	D	A	-2.3995
47	I	A	0.0200
48	P	A	-0.2297
49	T	A	-0.1720
50	P	A	-0.5131
51	P	A	-1.0692
52	P	A	-1.4170
53	R	A	-2.2247
54	P	A	-1.4367
55	T	A	-1.0652
56	G	A	-0.9538
57	E	A	-0.3883
58	W	A	0.6805
59	I	A	0.5456
60	K	A	-1.3268
61	T	A	0.0000
62	W	A	-1.8703
63	G	A	0.0000
64	A	A	0.0000
65	I	A	0.0000
66	A	A	0.0000
67	G	A	0.0000
68	S	A	0.0000
69	D	A	-2.6407
70	S	A	-1.5114
71	T	A	-1.4359
72	G	A	-1.5079
73	E	A	-1.2787
74	A	A	-0.7170
75	G	A	0.0000
76	T	A	-0.5168
77	A	A	0.0000
78	A	A	-0.8010
79	G	A	-0.9722
80	E	A	-1.1349
81	L	A	0.3202
82	S	A	-1.4037
83	E	A	-2.5223
84	D	A	-3.2252
85	K	A	-2.9968
86	A	A	0.0000
87	K	A	-2.6557
88	D	A	-2.9217
89	I	A	-2.0151
90	A	A	0.0000
91	I	A	-1.6157
92	R	A	-2.4634
93	R	A	-2.3437
94	S	A	0.0000
95	S	A	-1.1804
96	V	A	-0.0676
97	N	A	-1.1991
98	G	A	-0.9557
99	A	A	0.0000
100	S	A	-1.0274
101	D	A	-1.6684
102	S	A	-1.7348
103	K	A	-1.4760
104	I	A	-0.2752
105	N	A	-0.3065
106	L	A	0.2042
107	V	A	-0.1704
108	Y	A	0.0000
109	R	A	-2.4907
110	N	A	-2.5312
111	Q	A	-2.0697
112	A	A	0.0000
113	A	A	0.0000
114	A	A	0.0000
115	L	A	0.0000
116	V	A	0.0000
117	S	A	-0.9679
118	T	A	-2.3513
119	Q	A	-2.5063
120	S	A	-1.8474
121	D	A	-2.0014
122	S	A	-1.0588
123	F	A	-0.0492
124	Y	A	0.2482
125	Q	A	-0.5789
126	G	A	-0.6472
127	S	A	-1.5215
128	A	A	-1.4600
129	T	A	-1.9611
130	K	A	-2.7274
131	E	A	-3.5019
132	R	A	-3.4213
133	A	A	0.0000
134	I	A	-1.7063
135	D	A	-2.6032
136	L	A	-1.3545
137	A	A	0.0000
138	I	A	-1.5122
139	G	A	-1.5396
140	N	A	-2.2371
141	A	A	0.0000
142	K	A	-3.6551
143	K	A	-3.4721
144	S	A	-2.7992
145	R	A	-3.7414
146	S	A	-2.7196
147	G	A	-3.0173
148	E	A	-3.2061
149	A	A	-2.3895
150	K	A	-1.5463
151	V	A	0.4148
152	L	A	1.4492
153	Y	A	0.8117
154	S	A	-0.0808
155	G	A	-0.7510
156	A	A	-1.3249
157	S	A	0.0000
158	D	A	-2.2136
159	P	A	-0.7798
160	I	A	0.9290
161	F	A	0.5711
162	K	A	-0.8161
163	K	A	-1.3774
164	Y	A	0.0863

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	-0.1416	5.549
4.5	-0.2218	5.549
5.0	-0.3149	5.549
5.5	-0.406	5.549
6.0	-0.479	5.549
6.5	-0.5218	5.549
7.0	-0.5354	5.549
7.5	-0.5302	5.549
8.0	-0.5134	5.549
8.5	-0.485	5.549
9.0	-0.4404	5.549