Project name: 9ee7b23e95eeeca

Chain sequence(s)	A: SGEEIKKMLEEAIKKVAEMLEKMIKEIECMLKKGESSEKILKKAQEMAQEILNMVIELANKILCEAKNEKIGSMLQNAIQKVQEMLQQMIEEIECMLKKGESSEKILEKAKEMAEKILKMVIDLANEILCELGVGK
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.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ee7b23e95eeeca/tmp/folded.pdb                (00:06:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:41)

• Minimal score value: -3.9404
• Maximal score value: 0.0
• Average score: -1.9257
• Total score value: -261.8915

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	S	A	-1.6464
2	G	A	-2.0049
3	E	A	-3.2348
4	E	A	-3.5639
5	I	A	0.0000
6	K	A	-3.2003
7	K	A	-3.8791
8	M	A	-2.9964
9	L	A	0.0000
10	E	A	-3.7634
11	E	A	-3.4928
12	A	A	-2.3741
13	I	A	-2.1941
14	K	A	-3.2485
15	K	A	-2.8828
16	V	A	0.0000
17	A	A	-2.7518
18	E	A	-3.4019
19	M	A	-2.7014
20	L	A	0.0000
21	E	A	-3.8818
22	K	A	-3.6349
23	M	A	0.0000
24	I	A	-2.5363
25	K	A	-2.9543
26	E	A	-2.5666
27	I	A	0.0000
28	E	A	-2.2667
29	C	A	-1.8052
30	M	A	0.0000
31	L	A	-2.3846
32	K	A	-2.9290
33	K	A	-3.0122
34	G	A	-2.3046
35	E	A	-2.5780
36	S	A	-1.9251
37	S	A	-2.4359
38	E	A	-3.3129
39	K	A	-3.3409
40	I	A	0.0000
41	L	A	-2.7350
42	K	A	-3.5500
43	K	A	-3.0569
44	A	A	0.0000
45	Q	A	-2.9228
46	E	A	-3.3733
47	M	A	-2.6953
48	A	A	0.0000
49	Q	A	-2.8553
50	E	A	-2.9866
51	I	A	0.0000
52	L	A	0.0000
53	N	A	-2.2515
54	M	A	-1.6414
55	V	A	-1.1057
56	I	A	-1.5229
57	E	A	-2.4332
58	L	A	0.0000
59	A	A	0.0000
60	N	A	-2.1502
61	K	A	-2.0371
62	I	A	0.0000
63	L	A	-1.5024
64	C	A	-0.7425
65	E	A	-1.6168
66	A	A	-1.8686
67	K	A	-2.3838
68	N	A	-2.6196
69	E	A	-3.1152
70	K	A	-3.0794
71	I	A	0.0000
72	G	A	-2.0485
73	S	A	-1.7426
74	M	A	-1.6417
75	L	A	0.0000
76	Q	A	-2.1519
77	N	A	-2.0759
78	A	A	-1.5509
79	I	A	-1.5120
80	Q	A	-2.4681
81	K	A	-2.2190
82	V	A	0.0000
83	Q	A	-2.1747
84	E	A	-2.5046
85	M	A	-1.7980
86	L	A	0.0000
87	Q	A	-2.1244
88	Q	A	-2.3005
89	M	A	0.0000
90	I	A	0.0000
91	E	A	-2.7564
92	E	A	-2.3091
93	I	A	0.0000
94	E	A	-2.5116
95	C	A	-2.0173
96	M	A	0.0000
97	L	A	-2.5418
98	K	A	-2.9971
99	K	A	-3.0956
100	G	A	-2.4238
101	E	A	-2.8179
102	S	A	-2.1161
103	S	A	-2.5447
104	E	A	-3.4682
105	K	A	-3.7388
106	I	A	0.0000
107	L	A	-2.9177
108	E	A	-3.9404
109	K	A	-3.3554
110	A	A	0.0000
111	K	A	-3.8810
112	E	A	-3.8313
113	M	A	-2.8100
114	A	A	0.0000
115	E	A	-3.7328
116	K	A	-2.8873
117	I	A	0.0000
118	L	A	-1.6611
119	K	A	-2.4948
120	M	A	-1.5258
121	V	A	-0.9227
122	I	A	-1.4156
123	D	A	-2.3063
124	L	A	-1.4393
125	A	A	0.0000
126	N	A	-2.1178
127	E	A	-2.3996
128	I	A	0.0000
129	L	A	0.0000
130	C	A	-1.0733
131	E	A	-1.8641
132	L	A	-0.9648
133	G	A	-1.0186
134	V	A	-1.0730
135	G	A	-1.5004
136	K	A	-1.6561

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	-1.9728	0.5234
4.5	-2.1263	0.287
5.0	-2.3313	0.0
5.5	-2.5395	0.0
6.0	-2.6909	0.0
6.5	-2.7358	0.0
7.0	-2.6649	0.0
7.5	-2.5122	0.0
8.0	-2.3193	0.2704
8.5	-2.1105	0.5595
9.0	-1.8963	0.8496