Project name: 43f7906461b6173

Chain sequence(s)	A: MASKSSFMATFNIVTLMLMVASSTVTARPLMKPSMGTSSPTTSLVYRLKLDEDTGYCWDSLMQLQHCSGELILFFLNGETYIGPGCCSAIRTIGRKCWPTMIGVLGFTAQEGDMLQGYCDGNDSDNNGEDHALASSTLPLSVNFKTTVVRSSASPSNP
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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/43f7906461b6173/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:39)

• Minimal score value: -3.9562
• Maximal score value: 3.9674
• Average score: -0.1978
• Total score value: -31.2602

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	0.5036
2	A	A	0.1211
3	S	A	-0.1771
4	K	A	-0.7223
5	S	A	0.0409
6	S	A	0.5597
7	F	A	1.8312
8	M	A	1.4107
9	A	A	1.1514
10	T	A	1.9088
11	F	A	2.7196
12	N	A	1.6991
13	I	A	3.3689
14	V	A	3.1794
15	T	A	2.9622
16	L	A	3.9674
17	M	A	3.9198
18	L	A	3.7474
19	M	A	3.4059
20	V	A	3.2843
21	A	A	2.2028
22	S	A	1.4495
23	S	A	1.1830
24	T	A	0.9065
25	V	A	1.3309
26	T	A	0.1375
27	A	A	-0.1982
28	R	A	-1.0523
29	P	A	-0.3129
30	L	A	0.8737
31	M	A	0.5187
32	K	A	-0.8318
33	P	A	-0.5229
34	S	A	-0.3112
35	M	A	0.3936
36	G	A	-0.1557
37	T	A	-0.2973
38	S	A	-0.3993
39	S	A	-0.4793
40	P	A	-0.2033
41	T	A	0.3701
42	T	A	0.5999
43	S	A	0.5967
44	L	A	1.6640
45	V	A	1.5780
46	Y	A	1.1385
47	R	A	-0.4219
48	L	A	-0.2724
49	K	A	-1.4772
50	L	A	-0.5348
51	D	A	-2.8841
52	E	A	-3.2699
53	D	A	-3.1881
54	T	A	-2.3770
55	G	A	-1.7898
56	Y	A	-1.2715
57	C	A	0.0000
58	W	A	-0.7149
59	D	A	-1.6876
60	S	A	0.0000
61	L	A	0.0000
62	M	A	-1.0842
63	Q	A	-1.7079
64	L	A	0.0000
65	Q	A	-1.6420
66	H	A	-1.7809
67	C	A	0.0000
68	S	A	-0.6063
69	G	A	-0.4740
70	E	A	-0.1369
71	L	A	0.0000
72	I	A	1.7558
73	L	A	1.3626
74	F	A	0.0000
75	F	A	1.1933
76	L	A	1.4731
77	N	A	-0.6707
78	G	A	-0.9542
79	E	A	-1.6591
80	T	A	-0.1290
81	Y	A	0.7328
82	I	A	0.0000
83	G	A	-0.2242
84	P	A	-0.9615
85	G	A	-0.8655
86	C	A	-0.7761
87	C	A	0.0000
88	S	A	-0.9790
89	A	A	0.0000
90	I	A	0.0000
91	R	A	-1.7408
92	T	A	-1.2139
93	I	A	0.0000
94	G	A	-1.7984
95	R	A	-2.8744
96	K	A	-2.6118
97	C	A	0.0000
98	W	A	-0.6161
99	P	A	-0.3902
100	T	A	0.0486
101	M	A	0.0000
102	I	A	0.0000
103	G	A	0.4366
104	V	A	1.5869
105	L	A	0.7368
106	G	A	0.1304
107	F	A	-0.0294
108	T	A	-0.7622
109	A	A	-1.0364
110	Q	A	-1.8612
111	E	A	-1.3807
112	G	A	-1.5130
113	D	A	-2.3315
114	M	A	-0.6774
115	L	A	0.0000
116	Q	A	-1.6824
117	G	A	-1.3710
118	Y	A	-1.1029
119	C	A	0.0000
120	D	A	-2.5265
121	G	A	-2.3848
122	N	A	-3.0475
123	D	A	-3.8510
124	S	A	-3.0601
125	D	A	-3.9562
126	N	A	-3.8478
127	N	A	-3.2019
128	G	A	-3.1751
129	E	A	-3.8437
130	D	A	-3.2428
131	H	A	-1.9539
132	A	A	-0.0673
133	L	A	1.3311
134	A	A	0.5957
135	S	A	0.1805
136	S	A	0.0130
137	T	A	0.5001
138	L	A	1.6336
139	P	A	1.4161
140	L	A	1.8677
141	S	A	1.2430
142	V	A	1.6911
143	N	A	0.1366
144	F	A	0.9739
145	K	A	-0.6707
146	T	A	0.2457
147	T	A	0.8105
148	V	A	1.7398
149	V	A	1.6051
150	R	A	-0.5904
151	S	A	-0.5123
152	S	A	-0.6935
153	A	A	-0.5652
154	S	A	-0.6026
155	P	A	-0.8408
156	S	A	-1.0640
157	N	A	-1.5912
158	P	A	-0.9381

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	0.3486	5.7117
4.5	0.2835	5.7117
5.0	0.2056	5.7117
5.5	0.1285	5.7117
6.0	0.0647	5.7117
6.5	0.0203	5.7117
7.0	-0.0073	5.7117
7.5	-0.0248	5.7117
8.0	-0.0359	5.7117
8.5	-0.0391	5.7117
9.0	-0.0306	5.7117