Project name: 82f87d02a2e99af

Chain sequence(s)	A: MQEQATSSLAASSLPSSSERSSSSAPHLEIKEGIESDEEIRRVPEFGGEAVGKETSGRESGSATGQERTQATVGESQRKRGRTPAEKENKRLKRLLRNRVSAQQARERKKAYLSELENRVKDLENKNSELEERLSTLQNENQMLRHILKNTTGNKRGGGGGSNADASL
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/82f87d02a2e99af/tmp/folded.pdb                (00:03:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)

• Minimal score value: -5.1211
• Maximal score value: 1.391
• Average score: -2.0316
• Total score value: -341.3072

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	0.0246
2	Q	A	-1.8437
3	E	A	-2.7192
4	Q	A	-2.3832
5	A	A	-1.2103
6	T	A	-0.5280
7	S	A	-0.1162
8	S	A	0.5595
9	L	A	1.3910
10	A	A	0.6831
11	A	A	0.4484
12	S	A	0.2543
13	S	A	0.3731
14	L	A	1.2381
15	P	A	0.2832
16	S	A	-0.2138
17	S	A	-1.0975
18	S	A	-1.6296
19	E	A	-2.9683
20	R	A	-2.9965
21	S	A	-1.7582
22	S	A	-1.0537
23	S	A	-0.6632
24	S	A	-0.5224
25	A	A	-0.2649
26	P	A	-0.5796
27	H	A	-0.6041
28	L	A	0.4787
29	E	A	-1.1765
30	I	A	0.0720
31	K	A	-1.8557
32	E	A	-2.3524
33	G	A	-1.1597
34	I	A	-0.0747
35	E	A	-2.1141
36	S	A	-2.1001
37	D	A	-3.4382
38	E	A	-4.2530
39	E	A	-3.5113
40	I	A	-1.2894
41	R	A	-2.8664
42	R	A	-2.7393
43	V	A	0.1383
44	P	A	-0.2826
45	E	A	-0.9798
46	F	A	0.6937
47	G	A	-0.6501
48	G	A	-1.2230
49	E	A	-1.6005
50	A	A	-0.2161
51	V	A	0.7432
52	G	A	-1.0352
53	K	A	-2.4889
54	E	A	-2.9182
55	T	A	-1.7290
56	S	A	-1.3393
57	G	A	-2.1854
58	R	A	-3.1228
59	E	A	-3.0312
60	S	A	-1.7676
61	G	A	-1.2500
62	S	A	-0.4704
63	A	A	-0.2742
64	T	A	-0.6112
65	G	A	-1.5573
66	Q	A	-2.7597
67	E	A	-3.5847
68	R	A	-3.3593
69	T	A	-1.9764
70	Q	A	-1.6960
71	A	A	-0.4254
72	T	A	0.2642
73	V	A	0.9454
74	G	A	-0.9163
75	E	A	-2.7295
76	S	A	-2.1693
77	Q	A	-3.3817
78	R	A	-4.1904
79	K	A	-4.4415
80	R	A	-3.8999
81	G	A	-3.2301
82	R	A	-3.7232
83	T	A	-2.3782
84	P	A	-2.1515
85	A	A	-2.5841
86	E	A	-3.7543
87	K	A	-4.7229
88	E	A	-4.7706
89	N	A	-4.0447
90	K	A	-4.7636
91	R	A	-4.2054
92	L	A	-2.2215
93	K	A	-3.2242
94	R	A	-3.7655
95	L	A	-1.8314
96	L	A	-0.6987
97	R	A	-2.4977
98	N	A	-2.7589
99	R	A	-2.4521
100	V	A	-0.8718
101	S	A	-1.8321
102	A	A	-2.4337
103	Q	A	-3.4567
104	Q	A	-3.7704
105	A	A	-3.5076
106	R	A	-4.6732
107	E	A	-5.1211
108	R	A	-4.5612
109	K	A	-4.2055
110	K	A	-3.9187
111	A	A	-2.5524
112	Y	A	-1.4295
113	L	A	-1.6285
114	S	A	-2.1955
115	E	A	-2.9601
116	L	A	-2.1023
117	E	A	-3.4087
118	N	A	-4.1438
119	R	A	-4.1142
120	V	A	-3.0272
121	K	A	-4.7495
122	D	A	-4.5883
123	L	A	-3.1056
124	E	A	-4.3798
125	N	A	-4.6475
126	K	A	-4.4696
127	N	A	-4.4538
128	S	A	-3.7261
129	E	A	-4.0020
130	L	A	-2.8387
131	E	A	-3.4112
132	E	A	-3.6629
133	R	A	-2.7175
134	L	A	-0.7904
135	S	A	-1.7029
136	T	A	-1.5255
137	L	A	-0.6059
138	Q	A	-1.7900
139	N	A	-2.3666
140	E	A	-2.1460
141	N	A	-1.8704
142	Q	A	-1.8650
143	M	A	-0.8448
144	L	A	-0.5384
145	R	A	-2.1177
146	H	A	-1.5308
147	I	A	0.5403
148	L	A	-0.2162
149	K	A	-2.1945
150	N	A	-2.2107
151	T	A	-1.7506
152	T	A	-2.0887
153	G	A	-2.6685
154	N	A	-3.4132
155	K	A	-3.7908
156	R	A	-3.6175
157	G	A	-2.6795
158	G	A	-2.3241
159	G	A	-1.8599
160	G	A	-1.5410
161	G	A	-1.2707
162	S	A	-1.4508
163	N	A	-1.9382
164	A	A	-1.6079
165	D	A	-1.9469
166	A	A	-0.6968
167	S	A	0.0589
168	L	A	1.2551

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	-2.3869	4.4232
4.5	-2.5218	4.2563
5.0	-2.6988	4.0219
5.5	-2.8822	3.7593
6.0	-3.0314	3.5092
6.5	-3.1127	3.3129
7.0	-3.117	3.1967
7.5	-3.0641	3.1455
8.0	-2.9808	3.1269
8.5	-2.8827	3.1208
9.0	-2.7758	3.1188