Project name: 4e34836f7514190

Chain sequence(s)	A: MQSMKETASNIAASAKSGMDKTKATLEEKAEKMKTRDPVQKQMATQVKEDKINQAEMQKRETRQHNAAMKEAAGAGTGLGLGTATHSTTGQVGHGTGTHQMSALPGHGTGQLTDRVVEGTAVTDPIGRNTGTGRTTAHNTHVGGGGATGYGTGGGYTG
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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e34836f7514190/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)

• Minimal score value: -5.086
• Maximal score value: 1.3971
• Average score: -1.4299
• Total score value: -225.918

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	0.3993
2	Q	A	-1.3727
3	S	A	-1.0874
4	M	A	-0.5720
5	K	A	-2.5326
6	E	A	-2.7667
7	T	A	-1.2519
8	A	A	-0.6722
9	S	A	-1.0860
10	N	A	-1.1227
11	I	A	0.8267
12	A	A	0.0880
13	A	A	-0.4712
14	S	A	-0.2630
15	A	A	-0.5634
16	K	A	-1.8923
17	S	A	-1.5578
18	G	A	-1.6350
19	M	A	-1.4954
20	D	A	-3.0550
21	K	A	-3.0597
22	T	A	-2.0149
23	K	A	-2.9991
24	A	A	-2.6626
25	T	A	-2.2579
26	L	A	-1.9165
27	E	A	-3.7322
28	E	A	-4.3385
29	K	A	-3.8022
30	A	A	-3.0785
31	E	A	-4.5401
32	K	A	-4.2616
33	M	A	-2.4698
34	K	A	-3.4339
35	T	A	-3.1200
36	R	A	-3.4610
37	D	A	-2.9607
38	P	A	-1.5121
39	V	A	-0.1412
40	Q	A	-1.7355
41	K	A	-2.5314
42	Q	A	-1.8144
43	M	A	-0.4173
44	A	A	-1.5042
45	T	A	-2.5309
46	Q	A	-2.7856
47	V	A	-2.2137
48	K	A	-3.4969
49	E	A	-4.0072
50	D	A	-4.3079
51	K	A	-3.6280
52	I	A	-1.7606
53	N	A	-3.1103
54	Q	A	-3.4124
55	A	A	-2.6953
56	E	A	-3.1283
57	M	A	-2.6425
58	Q	A	-3.7345
59	K	A	-4.6119
60	R	A	-5.0860
61	E	A	-4.9080
62	T	A	-4.1008
63	R	A	-4.7608
64	Q	A	-4.3280
65	H	A	-3.6242
66	N	A	-3.1606
67	A	A	-2.7014
68	A	A	-1.9733
69	M	A	-1.5552
70	K	A	-3.0399
71	E	A	-2.7630
72	A	A	-1.3641
73	A	A	-1.4186
74	G	A	-1.8048
75	A	A	-1.1927
76	G	A	-1.0406
77	T	A	-0.4701
78	G	A	0.1007
79	L	A	1.3366
80	G	A	0.7645
81	L	A	1.3971
82	G	A	0.3178
83	T	A	-0.0917
84	A	A	-0.3727
85	T	A	-0.6669
86	H	A	-1.1406
87	S	A	-0.8263
88	T	A	-0.5360
89	T	A	-0.6360
90	G	A	-0.7974
91	Q	A	-0.6683
92	V	A	0.6397
93	G	A	-0.4321
94	H	A	-1.1200
95	G	A	-1.2221
96	T	A	-0.8990
97	G	A	-1.1529
98	T	A	-1.0262
99	H	A	-1.5506
100	Q	A	-1.3042
101	M	A	0.1547
102	S	A	0.2600
103	A	A	0.9309
104	L	A	1.3112
105	P	A	0.0669
106	G	A	-0.8716
107	H	A	-1.5673
108	G	A	-1.3822
109	T	A	-1.0102
110	G	A	-1.0139
111	Q	A	-0.9541
112	L	A	0.1594
113	T	A	-0.7564
114	D	A	-1.8440
115	R	A	-1.4317
116	V	A	0.7087
117	V	A	0.9513
118	E	A	-0.9163
119	G	A	-0.5089
120	T	A	-0.0509
121	A	A	0.3226
122	V	A	1.1594
123	T	A	0.1403
124	D	A	-0.8903
125	P	A	-0.3889
126	I	A	0.5509
127	G	A	-1.0968
128	R	A	-2.3694
129	N	A	-2.3384
130	T	A	-1.5741
131	G	A	-1.5672
132	T	A	-1.1247
133	G	A	-1.7274
134	R	A	-2.1866
135	T	A	-1.2128
136	T	A	-1.0203
137	A	A	-1.0026
138	H	A	-1.7453
139	N	A	-1.7855
140	T	A	-1.0996
141	H	A	-0.6734
142	V	A	0.7109
143	G	A	-0.2083
144	G	A	-0.8257
145	G	A	-0.8949
146	G	A	-0.9344
147	A	A	-0.2883
148	T	A	-0.1384
149	G	A	-0.0181
150	Y	A	0.8346
151	G	A	-0.0990
152	T	A	-0.4652
153	G	A	-0.9378
154	G	A	-0.6569
155	G	A	-0.2814
156	Y	A	0.8206
157	T	A	0.1688
158	G	A	-0.2167

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	-1.3825	2.9167
4.5	-1.4692	2.9167
5.0	-1.5781	2.9167
5.5	-1.6791	2.9167
6.0	-1.7379	2.9167
6.5	-1.7359	2.9167
7.0	-1.6806	2.9167
7.5	-1.5932	2.9167
8.0	-1.4902	2.9167
8.5	-1.3778	2.9167
9.0	-1.2559	2.9167