Project name: 6c00071ea12ab24

Chain sequence(s)	A: PIWLVEESDISVLMKEYDVEIKKPEDLNKVVKDPNSVPILVEYLKKIGYNWEKDEPPLGRNKTKKEGSIIELKLGENKYLRIRLCCDPSSFDYCGRPGCKEAVINALKEIP
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c00071ea12ab24/tmp/folded.pdb                (00:03:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:52)

• Minimal score value: -3.6142
• Maximal score value: 1.3941
• Average score: -1.1394
• Total score value: -126.4757

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	P	A	0.0870
2	I	A	1.2567
3	W	A	1.0653
4	L	A	1.1263
5	V	A	0.4725
6	E	A	-0.8706
7	E	A	-1.9965
8	S	A	-1.5267
9	D	A	-2.2865
10	I	A	0.6104
11	S	A	0.4784
12	V	A	1.3941
13	L	A	0.0000
14	M	A	-0.1197
15	K	A	-1.9517
16	E	A	-1.8442
17	Y	A	-0.0285
18	D	A	-0.4787
19	V	A	-1.3000
20	E	A	-2.3618
21	I	A	0.0000
22	K	A	-3.3895
23	K	A	-2.9607
24	P	A	-1.8930
25	E	A	-2.8729
26	D	A	0.0000
27	L	A	0.0000
28	N	A	-2.6002
29	K	A	-2.6127
30	V	A	0.0000
31	V	A	0.0000
32	K	A	-2.9633
33	D	A	-2.5165
34	P	A	-2.1163
35	N	A	-1.8212
36	S	A	0.0000
37	V	A	-1.0035
38	P	A	-0.5211
39	I	A	0.4407
40	L	A	0.0000
41	V	A	-1.2292
42	E	A	-2.1201
43	Y	A	-1.0823
44	L	A	0.0000
45	K	A	-2.9318
46	K	A	-2.4397
47	I	A	-0.7043
48	G	A	-1.4571
49	Y	A	0.0000
50	N	A	-2.6118
51	W	A	-2.9035
52	E	A	-3.6142
53	K	A	-3.4393
54	D	A	-3.2136
55	E	A	-3.1927
56	P	A	-2.7525
57	P	A	0.0000
58	L	A	0.0000
59	G	A	0.0000
60	R	A	0.0000
61	N	A	-2.1180
62	K	A	-2.8261
63	T	A	-2.1367
64	K	A	-2.6568
65	K	A	-2.8870
66	E	A	-1.8221
67	G	A	-1.6612
68	S	A	0.0000
69	I	A	0.0000
70	I	A	0.0000
71	E	A	0.0000
72	L	A	0.0000
73	K	A	-2.2884
74	L	A	-1.1879
75	G	A	-1.7656
76	E	A	-3.0546
77	N	A	-2.8244
78	K	A	-2.7323
79	Y	A	-1.6726
80	L	A	-0.8717
81	R	A	-0.4033
82	I	A	0.0000
83	R	A	0.0000
84	L	A	0.4357
85	C	A	0.0000
86	C	A	-0.3184
87	D	A	-0.2325
88	P	A	-0.1757
89	S	A	0.1698
90	S	A	0.0000
91	F	A	1.2180
92	D	A	-0.8304
93	Y	A	0.7039
94	C	A	-0.1026
95	G	A	-1.3632
96	R	A	-2.4215
97	P	A	-1.9676
98	G	A	-2.1483
99	C	A	0.0000
100	K	A	-2.8375
101	E	A	-2.6581
102	A	A	-1.2691
103	V	A	0.0000
104	I	A	-0.6299
105	N	A	-1.5435
106	A	A	-1.4611
107	L	A	-0.6547
108	K	A	-2.0140
109	E	A	-2.4959
110	I	A	-1.3661
111	P	A	-0.8078

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	-0.8406	3.7026
4.5	-0.9513	3.6093
5.0	-1.091	3.4859
5.5	-1.2278	3.3553
6.0	-1.3224	3.239
6.5	-1.3408	3.1482
7.0	-1.2785	3.0783
7.5	-1.1615	3.0194
8.0	-1.0175	2.9666
8.5	-0.8599	2.9219
9.0	-0.6927	2.9179