Project name: 20a0667dd37f92d

Chain sequence(s)	A: EWEALEKKLAAAESKCQALEKKLQALEKKLEALEHGGGGGEWEALEKKLAAAESKCQALEKKLQALEKKLEALEHGGGGGEWEALEKKLAAAESKCQALEKKLQALEKKLEALEHGGGGGGEWEALEKKLAAAESKCQALEKKLQALEKKLEALEHG
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20a0667dd37f92d/tmp/folded.pdb                (00:08:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:55)

• Minimal score value: -4.2371
• Maximal score value: 0.0
• Average score: -1.8362
• Total score value: -288.2822

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	E	A	-2.7219
2	W	A	-3.0191
3	E	A	-3.7560
4	A	A	-2.7278
5	L	A	0.0000
6	E	A	-4.1729
7	K	A	-3.3324
8	K	A	-2.3490
9	L	A	0.0000
10	A	A	-1.7075
11	A	A	-1.3403
12	A	A	0.0000
13	E	A	-1.7920
14	S	A	-1.0131
15	K	A	-1.3491
16	C	A	0.0000
17	Q	A	-1.7661
18	A	A	-1.5927
19	L	A	0.0000
20	E	A	-2.5317
21	K	A	-2.8473
22	K	A	-2.4498
23	L	A	0.0000
24	Q	A	-2.5055
25	A	A	-2.2807
26	L	A	0.0000
27	E	A	-3.5073
28	K	A	-3.4774
29	K	A	-2.5158
30	L	A	0.0000
31	E	A	-3.9300
32	A	A	-2.2908
33	L	A	-2.1699
34	E	A	-3.3181
35	H	A	-2.1708
36	G	A	-1.8011
37	G	A	-1.7188
38	G	A	-1.7674
39	G	A	-1.7757
40	G	A	-1.8697
41	E	A	-2.5292
42	W	A	0.0000
43	E	A	-3.7634
44	A	A	-2.5955
45	L	A	0.0000
46	E	A	-4.2371
47	K	A	-3.3834
48	K	A	-2.2984
49	L	A	0.0000
50	A	A	-1.8572
51	A	A	-1.4449
52	A	A	0.0000
53	E	A	-2.3435
54	S	A	-1.2535
55	K	A	-1.5695
56	C	A	0.0000
57	Q	A	-1.8635
58	A	A	-1.6278
59	L	A	0.0000
60	E	A	-2.2619
61	K	A	-2.6900
62	K	A	-2.3047
63	L	A	0.0000
64	Q	A	-2.3372
65	A	A	-2.1703
66	L	A	0.0000
67	E	A	-3.2037
68	K	A	-3.3791
69	K	A	-2.5643
70	L	A	0.0000
71	E	A	-3.9916
72	A	A	-2.6663
73	L	A	0.0000
74	E	A	-3.5981
75	H	A	-2.4750
76	G	A	-2.0253
77	G	A	-2.0015
78	G	A	-1.8393
79	G	A	-1.6512
80	G	A	-1.7542
81	E	A	-2.0885
82	W	A	-2.7270
83	E	A	-3.4234
84	A	A	-2.2469
85	L	A	0.0000
86	E	A	-3.4990
87	K	A	-2.9975
88	K	A	-2.1666
89	L	A	0.0000
90	A	A	-1.4169
91	A	A	-1.2531
92	A	A	0.0000
93	E	A	-1.6089
94	S	A	-1.0372
95	K	A	-1.5674
96	C	A	0.0000
97	Q	A	-1.8553
98	A	A	-1.6476
99	L	A	0.0000
100	E	A	-2.1926
101	K	A	-2.6713
102	K	A	-2.2552
103	L	A	0.0000
104	Q	A	-2.1502
105	A	A	-2.0841
106	L	A	0.0000
107	E	A	-3.1128
108	K	A	-3.3135
109	K	A	-2.6065
110	L	A	0.0000
111	E	A	-3.8181
112	A	A	-2.3982
113	L	A	-2.3514
114	E	A	-3.2722
115	H	A	-2.3096
116	G	A	-1.8298
117	G	A	-1.6617
118	G	A	-1.7034
119	G	A	-1.8195
120	G	A	-1.4313
121	G	A	-1.6679
122	E	A	-2.0053
123	W	A	0.0000
124	E	A	-3.5632
125	A	A	-2.4602
126	L	A	0.0000
127	E	A	-4.0988
128	K	A	-3.3587
129	K	A	-2.3665
130	L	A	0.0000
131	A	A	-1.6332
132	A	A	-1.3278
133	A	A	0.0000
134	E	A	-1.6194
135	S	A	-0.8946
136	K	A	-1.3874
137	C	A	0.0000
138	Q	A	-1.6095
139	A	A	-1.4085
140	L	A	0.0000
141	E	A	-1.9722
142	K	A	-2.4238
143	K	A	-1.9663
144	L	A	0.0000
145	Q	A	-1.8901
146	A	A	-2.0342
147	L	A	0.0000
148	E	A	-3.0205
149	K	A	-3.3545
150	K	A	-2.8451
151	L	A	0.0000
152	E	A	-3.9240
153	A	A	-2.4195
154	L	A	-2.1701
155	E	A	-3.3471
156	H	A	-2.2278
157	G	A	-1.5210

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.8668	0.0
4.5	-1.9757	0.0
5.0	-2.1294	0.0
5.5	-2.2939	0.0
6.0	-2.4197	0.0
6.5	-2.4586	0.0
7.0	-2.3959	0.0
7.5	-2.2584	0.0
8.0	-2.0829	0.0
8.5	-1.8926	0.0
9.0	-1.6982	0.0