Project name: eb50fbdc36b3379

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                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eb50fbdc36b3379/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)

• Minimal score value: -4.524
• Maximal score value: 4.0536
• Average score: -0.0408
• Total score value: -6.4465

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	0.5935
2	A	A	0.0368
3	S	A	-0.3748
4	K	A	-1.0267
5	S	A	-0.1884
6	S	A	0.1944
7	F	A	1.8103
8	M	A	1.3280
9	A	A	1.2574
10	T	A	1.9812
11	F	A	2.9843
12	N	A	2.1703
13	I	A	3.7272
14	V	A	3.5457
15	T	A	3.0748
16	L	A	3.8065
17	M	A	4.0536
18	L	A	3.7266
19	M	A	3.3742
20	V	A	3.2836
21	A	A	1.9868
22	S	A	1.5340
23	S	A	1.2375
24	T	A	0.9690
25	V	A	1.3440
26	T	A	0.1821
27	A	A	-0.1235
28	R	A	-1.1940
29	P	A	-0.3053
30	L	A	0.9984
31	M	A	0.5905
32	K	A	-0.8268
33	P	A	-0.6016
34	S	A	-0.2855
35	M	A	0.4120
36	G	A	-0.1547
37	T	A	-0.2389
38	S	A	-0.4085
39	S	A	-0.5399
40	P	A	-0.3150
41	T	A	0.0554
42	T	A	0.3634
43	S	A	1.1152
44	L	A	2.0652
45	V	A	2.4087
46	Y	A	1.2649
47	R	A	-0.1758
48	L	A	0.5334
49	K	A	-1.4065
50	L	A	-1.0654
51	D	A	-3.2170
52	E	A	-3.5204
53	D	A	-3.0417
54	T	A	0.0000
55	G	A	-1.8628
56	Y	A	-0.8348
57	C	A	0.0000
58	W	A	-0.3546
59	D	A	-1.2618
60	S	A	0.0000
61	L	A	0.0006
62	M	A	-0.5146
63	Q	A	-1.3053
64	L	A	-0.7992
65	Q	A	-1.7948
66	H	A	-1.7261
67	C	A	0.0000
68	S	A	-0.5501
69	G	A	-0.1231
70	E	A	0.7655
71	L	A	1.7846
72	I	A	2.7807
73	L	A	2.5575
74	F	A	2.1688
75	F	A	3.1785
76	L	A	2.4315
77	N	A	-0.0057
78	G	A	-0.1065
79	E	A	-1.1805
80	T	A	0.5228
81	Y	A	1.1509
82	I	A	0.7400
83	G	A	0.1772
84	P	A	-0.0298
85	G	A	-0.5708
86	C	A	-0.3685
87	C	A	0.2799
88	S	A	-0.4672
89	A	A	0.0000
90	I	A	-0.3965
91	R	A	-2.1604
92	T	A	-1.4404
93	I	A	-0.9148
94	G	A	-1.6481
95	R	A	-2.9878
96	K	A	-2.7047
97	C	A	0.0000
98	W	A	-0.6652
99	P	A	-0.7857
100	T	A	0.0636
101	M	A	0.7607
102	I	A	1.1160
103	G	A	0.6788
104	V	A	1.4298
105	L	A	1.9726
106	G	A	0.8400
107	F	A	0.8706
108	T	A	-0.3054
109	A	A	-0.9454
110	Q	A	-1.9635
111	E	A	-1.6396
112	G	A	0.0000
113	D	A	-2.1076
114	M	A	-0.2772
115	L	A	-0.1316
116	Q	A	-1.6584
117	G	A	-1.0909
118	Y	A	0.0257
119	C	A	-1.2016
120	D	A	-2.9522
121	G	A	-2.5381
122	N	A	-3.4694
123	D	A	-4.0623
124	S	A	-3.5628
125	D	A	-4.5240
126	N	A	-3.9662
127	N	A	-3.6256
128	G	A	-3.2634
129	E	A	-3.9117
130	D	A	-3.2214
131	H	A	-1.9775
132	A	A	-0.3258
133	L	A	1.0961
134	A	A	0.6143
135	S	A	0.0505
136	S	A	0.1385
137	T	A	0.6443
138	L	A	1.6469
139	P	A	1.5146
140	L	A	2.0290
141	S	A	1.4313
142	V	A	1.7522
143	N	A	0.1885
144	F	A	0.9071
145	K	A	-0.6867
146	T	A	0.2235
147	T	A	0.7716
148	V	A	1.7499
149	V	A	1.6060
150	R	A	-0.6144
151	S	A	-0.5035
152	S	A	-0.6214
153	A	A	-0.4959
154	S	A	-0.4375
155	P	A	-0.7656
156	S	A	-1.0873
157	N	A	-1.5712
158	P	A	-1.0407

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	0.5893	6.9624
4.5	0.5191	6.9066
5.0	0.4341	6.8248
5.5	0.35	6.73
6.0	0.2809	6.6373
6.5	0.2337	6.5614
7.0	0.2051	6.5133
7.5	0.1868	6.4906
8.0	0.1739	6.4819
8.5	0.1677	6.479
9.0	0.1739	6.4781