Project name: hb100

Chain sequence(s)	A: RGQEIKKMLEEAIRKVEEMLKKMIKEIECMLENGEESEKILEKAKEMAEEILKMVIALANKILCEAKDEKIKQMLEEAIAKVREMLEKMIKEIECMLENGEESKKILEKAKEMAKEILDMVISLANKILCELGVGA
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[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                                          (00:08:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8da1e5376a163ab/tmp/folded.pdb                (00:08:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:12)

• Minimal score value: -4.5748
• Maximal score value: 0.0
• Average score: -2.0878
• Total score value: -283.9424

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	R	A	-3.0137
2	G	A	-2.4753
3	Q	A	-2.9490
4	E	A	-3.2594
5	I	A	0.0000
6	K	A	-2.8462
7	K	A	-3.4067
8	M	A	-2.4947
9	L	A	0.0000
10	E	A	-2.8430
11	E	A	-3.0849
12	A	A	-1.9145
13	I	A	-2.0777
14	R	A	-3.2969
15	K	A	-2.8866
16	V	A	0.0000
17	E	A	-3.2748
18	E	A	-3.5586
19	M	A	-2.7351
20	L	A	0.0000
21	K	A	-3.7792
22	K	A	-3.7989
23	M	A	0.0000
24	I	A	-2.7226
25	K	A	-3.4782
26	E	A	-3.1763
27	I	A	0.0000
28	E	A	-2.9434
29	C	A	-1.8838
30	M	A	0.0000
31	L	A	-2.8401
32	E	A	-3.0476
33	N	A	-2.7616
34	G	A	-2.4213
35	E	A	-2.9209
36	E	A	-3.3115
37	S	A	-3.1624
38	E	A	-3.9268
39	K	A	-3.6281
40	I	A	0.0000
41	L	A	0.0000
42	E	A	-4.1219
43	K	A	-3.6675
44	A	A	0.0000
45	K	A	-4.5353
46	E	A	-4.3366
47	M	A	-3.4665
48	A	A	0.0000
49	E	A	-4.5748
50	E	A	-3.7519
51	I	A	0.0000
52	L	A	0.0000
53	K	A	-2.5757
54	M	A	-1.3100
55	V	A	-0.8963
56	I	A	-0.7153
57	A	A	-0.7241
58	L	A	-0.7955
59	A	A	0.0000
60	N	A	-1.8190
61	K	A	-1.8467
62	I	A	0.0000
63	L	A	-2.0624
64	C	A	-1.1564
65	E	A	-2.2266
66	A	A	0.0000
67	K	A	-2.8918
68	D	A	-3.5856
69	E	A	-4.0428
70	K	A	-4.2009
71	I	A	0.0000
72	K	A	-3.8628
73	Q	A	-3.6539
74	M	A	-2.7427
75	L	A	0.0000
76	E	A	-3.1903
77	E	A	-2.7338
78	A	A	-1.7386
79	I	A	-1.7996
80	A	A	-2.0876
81	K	A	-2.5035
82	V	A	0.0000
83	R	A	-4.0508
84	E	A	-3.8555
85	M	A	-2.9862
86	L	A	0.0000
87	E	A	-4.5448
88	K	A	-3.8447
89	M	A	0.0000
90	I	A	-2.6309
91	K	A	-3.2155
92	E	A	-2.7428
93	I	A	0.0000
94	E	A	-2.7195
95	C	A	-1.6852
96	M	A	0.0000
97	L	A	-2.8388
98	E	A	-3.0355
99	N	A	-2.8443
100	G	A	-2.5666
101	E	A	-3.2614
102	E	A	-3.4887
103	S	A	-3.1626
104	K	A	-3.7724
105	K	A	-3.4871
106	I	A	0.0000
107	L	A	0.0000
108	E	A	-3.2775
109	K	A	-3.1225
110	A	A	0.0000
111	K	A	-3.6776
112	E	A	-3.8658
113	M	A	-3.1442
114	A	A	0.0000
115	K	A	-4.1473
116	E	A	-3.6468
117	I	A	0.0000
118	L	A	-2.1026
119	D	A	-2.4964
120	M	A	-1.3038
121	V	A	-0.6766
122	I	A	-0.6519
123	S	A	-0.7720
124	L	A	0.0000
125	A	A	0.0000
126	N	A	-1.4307
127	K	A	-2.0666
128	I	A	0.0000
129	L	A	0.0000
130	C	A	-0.9960
131	E	A	-2.2920
132	L	A	-1.4249
133	G	A	-0.7478
134	V	A	-0.9472
135	G	A	-0.7981
136	A	A	-0.0846

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	-2.1307	0.8573
4.5	-2.2922	0.8576
5.0	-2.5186	0.8584
5.5	-2.7597	0.8608
6.0	-2.9498	0.8665
6.5	-3.0344	0.8766
7.0	-2.9986	0.8902
7.5	-2.8705	0.9055
8.0	-2.6928	0.9215
8.5	-2.4939	0.9376
9.0	-2.2866	0.9537