Project name: 6c94e34d2f79587

Chain sequence(s)	A: PIWLVEESDISVLMKEYDVEIKKPEDLNKVVKDPNSVPILVEYLKKIGYNWEKDEPPLGRNKTKKEGSIIELKLGENKYLRIRLCCDPSSFDYCGRPGCKEKVKEALKTIP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c94e34d2f79587/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)

• Minimal score value: -4.3118
• Maximal score value: 1.2743
• Average score: -1.2978
• Total score value: -144.0514

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	0.0892
2	I	A	1.1825
3	W	A	1.0011
4	L	A	1.0570
5	V	A	0.3720
6	E	A	-0.9507
7	E	A	-2.1659
8	S	A	-1.5334
9	D	A	-2.2576
10	I	A	0.5984
11	S	A	0.4178
12	V	A	1.2743
13	L	A	0.0000
14	M	A	-0.1884
15	K	A	-1.7430
16	E	A	-1.7479
17	Y	A	0.0517
18	D	A	0.0000
19	V	A	0.0000
20	E	A	-2.4828
21	I	A	0.0000
22	K	A	-3.4350
23	K	A	-2.8475
24	P	A	-1.9103
25	E	A	-3.0608
26	D	A	-2.9510
27	L	A	0.0000
28	N	A	-2.7897
29	K	A	-2.9439
30	V	A	0.0000
31	V	A	0.0000
32	K	A	-2.8310
33	D	A	-2.2351
34	P	A	-2.0069
35	N	A	-1.7495
36	S	A	0.0000
37	V	A	-1.0503
38	P	A	-0.5590
39	I	A	0.1812
40	L	A	0.0000
41	V	A	-1.2046
42	E	A	-2.0774
43	Y	A	-1.1153
44	L	A	0.0000
45	K	A	-2.8306
46	K	A	-2.4580
47	I	A	-0.7647
48	G	A	-1.3019
49	Y	A	0.0000
50	N	A	-2.6328
51	W	A	-2.8917
52	E	A	-3.6085
53	K	A	-3.4531
54	D	A	-3.2316
55	E	A	-3.2509
56	P	A	-2.7758
57	P	A	0.0000
58	L	A	0.0000
59	G	A	0.0000
60	R	A	-1.0061
61	N	A	-1.9268
62	K	A	-2.7335
63	T	A	-2.0120
64	K	A	-2.4456
65	K	A	-2.5626
66	E	A	-1.6908
67	G	A	-1.6470
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	-2.4372
74	L	A	-1.1522
75	G	A	-1.7471
76	E	A	-3.0404
77	N	A	-2.7922
78	K	A	-2.6810
79	Y	A	-1.6506
80	L	A	-0.8777
81	R	A	-0.4357
82	I	A	0.0000
83	R	A	0.0000
84	L	A	0.4111
85	C	A	0.0000
86	C	A	-0.9895
87	D	A	-0.8310
88	P	A	0.0000
89	S	A	0.0443
90	S	A	0.0000
91	F	A	0.1371
92	D	A	-1.5609
93	Y	A	0.6081
94	C	A	-0.0495
95	G	A	-1.3223
96	R	A	-2.2490
97	P	A	-2.1107
98	G	A	-2.4937
99	C	A	0.0000
100	K	A	-3.8388
101	E	A	-4.3118
102	K	A	-3.8088
103	V	A	0.0000
104	K	A	-4.1891
105	E	A	-4.0915
106	A	A	-2.7799
107	L	A	-1.9373
108	K	A	-2.3546
109	T	A	-1.4404
110	I	A	-0.8120
111	P	A	-0.4313

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	-1.1688	2.8028
4.5	-1.2908	2.8028
5.0	-1.4372	2.8028
5.5	-1.5742	2.8028
6.0	-1.6601	2.8028
6.5	-1.6596	2.8028
7.0	-1.5733	2.8028
7.5	-1.4324	2.8028
8.0	-1.2653	2.8028
8.5	-1.0842	2.8028
9.0	-0.8924	2.8028