Project name: d6477d222af762d

Chain sequence(s)	A: MFSSSIRLIVSGFHRTQPLKSPVNSPSVFISVPKFFNSESKSTGTGSRSVAMSSVEKTGSDSGAIENRASRMREKLQKELEPVELVIEDVSYQHAGHAGMKGRTDDETHFNVKIVSKGFEGMNLVKRHRLVYHLLREELDTGLHALSIVSKTPSESPSKD
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]                                                (00:00:00)
[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                                          (00:01:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d6477d222af762d/tmp/folded.pdb                (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)

• Minimal score value: -4.4333
• Maximal score value: 3.8445
• Average score: -0.7168
• Total score value: -114.6822

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	1.9137
2	F	A	2.2764
3	S	A	0.8587
4	S	A	0.4276
5	S	A	0.4891
6	I	A	1.3448
7	R	A	0.4195
8	L	A	2.4422
9	I	A	3.2260
10	V	A	2.7497
11	S	A	1.2716
12	G	A	0.3743
13	F	A	0.7948
14	H	A	-1.2134
15	R	A	-2.3340
16	T	A	-1.4339
17	Q	A	-1.7015
18	P	A	-0.6807
19	L	A	0.1735
20	K	A	-1.0678
21	S	A	-0.4617
22	P	A	-0.0951
23	V	A	0.6468
24	N	A	-0.6969
25	S	A	-0.4240
26	P	A	0.1400
27	S	A	1.1178
28	V	A	3.0596
29	F	A	3.8445
30	I	A	3.7953
31	S	A	2.1565
32	V	A	2.2051
33	P	A	0.7257
34	K	A	-0.0741
35	F	A	1.8613
36	F	A	1.5058
37	N	A	-0.6031
38	S	A	-1.2343
39	E	A	-2.5628
40	S	A	-2.3234
41	K	A	-2.3612
42	S	A	-1.4558
43	T	A	-0.8567
44	G	A	-0.6935
45	T	A	-0.6181
46	G	A	-1.1051
47	S	A	-1.4295
48	R	A	-1.7674
49	S	A	-0.1723
50	V	A	1.5058
51	A	A	1.3478
52	M	A	1.4661
53	S	A	0.4223
54	S	A	0.2913
55	V	A	0.3652
56	E	A	-1.9347
57	K	A	-2.3193
58	T	A	-1.7057
59	G	A	-1.7393
60	S	A	-1.7847
61	D	A	-2.2192
62	S	A	-1.1631
63	G	A	-0.6868
64	A	A	-0.1718
65	I	A	0.8788
66	E	A	-1.2857
67	N	A	-0.9619
68	R	A	0.0000
69	A	A	-1.5328
70	S	A	-1.8273
71	R	A	-2.7899
72	M	A	0.0000
73	R	A	-3.3037
74	E	A	-4.1881
75	K	A	-3.6389
76	L	A	0.0000
77	Q	A	-4.0088
78	K	A	-4.4333
79	E	A	-3.7854
80	L	A	0.0000
81	E	A	-3.2404
82	P	A	-1.5519
83	V	A	0.4411
84	E	A	-0.5258
85	L	A	-0.2524
86	V	A	0.2855
87	I	A	-0.6141
88	E	A	-1.5161
89	D	A	-1.6495
90	V	A	0.0000
91	S	A	0.0000
92	Y	A	-0.0956
93	Q	A	-1.1952
94	H	A	-1.3619
95	A	A	-1.5303
96	G	A	-1.3830
97	H	A	-1.8453
98	A	A	-1.2067
99	G	A	-1.5606
100	M	A	-2.2232
101	K	A	-2.6091
102	G	A	-2.1285
103	R	A	-2.7561
104	T	A	-1.9266
105	D	A	-2.0540
106	D	A	-2.4196
107	E	A	-1.6026
108	T	A	0.0000
109	H	A	-1.3353
110	F	A	0.0000
111	N	A	-0.9102
112	V	A	0.0000
113	K	A	-0.3129
114	I	A	0.0000
115	V	A	0.0000
116	S	A	0.0000
117	K	A	-2.6995
118	G	A	-2.4752
119	F	A	0.0000
120	E	A	-3.0902
121	G	A	-1.8510
122	M	A	-1.2275
123	N	A	-0.8971
124	L	A	0.9892
125	V	A	0.6627
126	K	A	-1.4061
127	R	A	0.0000
128	H	A	-0.4447
129	R	A	-1.7168
130	L	A	-1.1127
131	V	A	0.0000
132	Y	A	-1.2009
133	H	A	-1.6984
134	L	A	0.0000
135	L	A	0.0000
136	R	A	-2.8595
137	E	A	-3.2246
138	E	A	0.0000
139	L	A	-1.8309
140	D	A	-2.8213
141	T	A	-1.7017
142	G	A	-1.3804
143	L	A	0.0000
144	H	A	-1.1500
145	A	A	-0.5597
146	L	A	0.0000
147	S	A	-0.3264
148	I	A	0.0000
149	V	A	1.1079
150	S	A	0.0000
151	K	A	-1.3040
152	T	A	0.0000
153	P	A	-1.2954
154	S	A	-1.4460
155	E	A	-1.6754
156	S	A	-1.3565
157	P	A	-1.4606
158	S	A	-1.9185
159	K	A	-2.7555
160	D	A	-2.7261

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	-0.7629	6.1575
4.5	-0.8335	6.1575
5.0	-0.9217	6.1575
5.5	-1.0048	6.1575
6.0	-1.0609	6.1575
6.5	-1.0783	6.1575
7.0	-1.0597	6.1575
7.5	-1.0186	6.1575
8.0	-0.9668	6.1575
8.5	-0.9092	6.2417
9.0	-0.8461	6.4803