Project name: 3201

Chain sequence(s)	A: SDIEKVKEKLQAMIDKVECILEKGEPGEKILEEVRKMIEEILEEVECSGQSPEMIEQVREKLEEMIKEVECKLKKGEPGKSILDFVRKMADEILAEVECKSSSSKGKK
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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/24dc8dd3c274621/tmp/folded.pdb                (00:06:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:18)

• Minimal score value: -4.5933
• Maximal score value: 0.0
• Average score: -2.2258
• Total score value: -240.3824

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	-1.9739
2	D	A	-3.2583
3	I	A	-2.8568
4	E	A	-3.9054
5	K	A	-3.8269
6	V	A	0.0000
7	K	A	-3.8258
8	E	A	-3.8951
9	K	A	-2.7004
10	L	A	0.0000
11	Q	A	-3.3176
12	A	A	-2.2641
13	M	A	0.0000
14	I	A	-2.4822
15	D	A	-2.8316
16	K	A	-2.3595
17	V	A	0.0000
18	E	A	-2.8251
19	C	A	-2.1479
20	I	A	0.0000
21	L	A	-2.5560
22	E	A	-3.2732
23	K	A	-3.0581
24	G	A	-2.2903
25	E	A	-2.4096
26	P	A	-1.7907
27	G	A	-2.2751
28	E	A	-3.3970
29	K	A	-3.3081
30	I	A	0.0000
31	L	A	-3.0649
32	E	A	-3.9842
33	E	A	-3.3143
34	V	A	0.0000
35	R	A	-4.2341
36	K	A	-3.9314
37	M	A	-2.8850
38	I	A	0.0000
39	E	A	-3.7363
40	E	A	-2.9307
41	I	A	0.0000
42	L	A	-2.6274
43	E	A	-3.0487
44	E	A	-2.6215
45	V	A	0.0000
46	E	A	-2.5364
47	C	A	-1.2445
48	S	A	-1.4143
49	G	A	-1.2179
50	Q	A	-1.6426
51	S	A	-1.8458
52	P	A	-2.2266
53	E	A	-2.9893
54	M	A	0.0000
55	I	A	0.0000
56	E	A	-4.0163
57	Q	A	-3.6970
58	V	A	0.0000
59	R	A	-4.5933
60	E	A	-4.5900
61	K	A	-3.7427
62	L	A	0.0000
63	E	A	-4.5156
64	E	A	-4.3601
65	M	A	0.0000
66	I	A	-3.0410
67	K	A	-3.4196
68	E	A	-2.9685
69	V	A	0.0000
70	E	A	-2.8576
71	C	A	-2.3015
72	K	A	-2.3920
73	L	A	-2.5486
74	K	A	-3.2514
75	K	A	-3.0926
76	G	A	-2.3444
77	E	A	-2.2203
78	P	A	-1.4178
79	G	A	-1.9356
80	K	A	-2.6837
81	S	A	-1.8618
82	I	A	0.0000
83	L	A	-2.5174
84	D	A	-3.2810
85	F	A	-2.4242
86	V	A	0.0000
87	R	A	-4.0773
88	K	A	-3.7458
89	M	A	-2.6759
90	A	A	0.0000
91	D	A	-3.4461
92	E	A	-2.5699
93	I	A	0.0000
94	L	A	-1.7325
95	A	A	-1.3642
96	E	A	-1.5380
97	V	A	0.0000
98	E	A	-2.2137
99	C	A	-1.0649
100	K	A	-1.7448
101	S	A	-1.5249
102	S	A	-1.5070
103	S	A	-1.5150
104	S	A	-1.7253
105	K	A	-2.8209
106	G	A	-2.6367
107	K	A	-3.2515
108	K	A	-2.8294

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	-2.0637	0.9791
4.5	-2.2492	0.726
5.0	-2.5022	0.3593
5.5	-2.7728	0.0
6.0	-2.9993	0.0
6.5	-3.1292	0.0
7.0	-3.1458	0.0
7.5	-3.076	0.0
8.0	-2.9596	0.0
8.5	-2.8209	0.0
9.0	-2.6674	0.0