Project name: 923cbfe4db91dc

Chain sequence(s)	A: RVLWAVGSEYLKQLGEDIPKMLSKVMKAAYLEYDGEVYNVTFEDPLRLKFVPTTLLLSVPGRPSANPVLREDTKVEVYLVDEMGAAAIAFIKVNRVAANR
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/923cbfe4db91dc/tmp/folded.pdb                 (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -4.0012
• Maximal score value: 2.0622
• Average score: -0.9232
• Total score value: -92.3176

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	-1.7451
2	V	A	-0.2846
3	L	A	0.7700
4	W	A	0.9355
5	A	A	0.4537
6	V	A	0.3038
7	G	A	-0.3624
8	S	A	-1.3127
9	E	A	-2.2856
10	Y	A	-0.7681
11	L	A	-1.2236
12	K	A	-2.9217
13	Q	A	-2.6252
14	L	A	-1.9872
15	G	A	-2.3461
16	E	A	-2.9436
17	D	A	-2.1434
18	I	A	-1.3107
19	P	A	-1.5922
20	K	A	-2.5237
21	M	A	-1.6021
22	L	A	-1.3765
23	S	A	-1.8662
24	K	A	-1.8633
25	V	A	-0.2782
26	M	A	0.0000
27	K	A	-1.9975
28	A	A	-0.9815
29	A	A	-0.1869
30	Y	A	0.6561
31	L	A	0.0000
32	E	A	-0.6565
33	Y	A	0.0000
34	D	A	-2.3860
35	G	A	-1.7792
36	E	A	-1.6840
37	V	A	-0.4943
38	Y	A	0.0000
39	N	A	-0.9215
40	V	A	0.0000
41	T	A	-1.6263
42	F	A	0.0000
43	E	A	-3.0020
44	D	A	-2.7698
45	P	A	-1.8213
46	L	A	-1.4003
47	R	A	-2.3064
48	L	A	0.0000
49	K	A	-1.7599
50	F	A	-0.3198
51	V	A	0.7883
52	P	A	0.3317
53	T	A	0.0925
54	T	A	0.3149
55	L	A	1.2445
56	L	A	1.4710
57	L	A	1.0388
58	S	A	-0.2937
59	V	A	0.0000
60	P	A	-1.3290
61	G	A	-1.5256
62	R	A	-2.2066
63	P	A	-1.5501
64	S	A	-0.9880
65	A	A	-0.4549
66	N	A	-1.2253
67	P	A	0.0000
68	V	A	0.5643
69	L	A	0.0000
70	R	A	-3.0532
71	E	A	-4.0012
72	D	A	-3.9396
73	T	A	-2.8752
74	K	A	-2.5901
75	V	A	0.0000
76	E	A	0.2958
77	V	A	0.0000
78	Y	A	1.7280
79	L	A	0.0000
80	V	A	0.6669
81	D	A	-0.3335
82	E	A	-1.2868
83	M	A	-0.0513
84	G	A	-0.4853
85	A	A	-0.1616
86	A	A	0.3047
87	A	A	0.5657
88	I	A	2.0622
89	A	A	0.0000
90	F	A	-0.1696
91	I	A	0.0000
92	K	A	-2.8799
93	V	A	0.0000
94	N	A	-3.3381
95	R	A	-3.2283
96	V	A	-1.1281
97	A	A	-0.8275
98	A	A	-0.9344
99	N	A	-2.1043
100	R	A	-2.4894

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	-0.8379	3.2244
4.5	-0.9211	3.2148
5.0	-1.0264	3.2012
5.5	-1.1335	3.1859
6.0	-1.2184	3.1713
6.5	-1.2604	3.1598
7.0	-1.2539	3.1529
7.5	-1.2121	3.1499
8.0	-1.1508	3.1487
8.5	-1.0775	3.1483
9.0	-0.9931	3.148