Project name: a8bddd0daa8d2a1

Chain sequence(s)	A: ARLEQSPSSLSASVGDRVTITCVLRDSSCALASTNWYQQKPGATKKESLSNGGRYAETVNKASKSFTLTISSLQPEDFATYYCKALAFGCQFQGYYEGGGTKVEIK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a8bddd0daa8d2a1/tmp/folded.pdb                (00:00:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -2.7663
• Maximal score value: 1.6418
• Average score: -0.6882
• Total score value: -72.9446

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	A	A	-1.3039
2	R	A	-2.3990
3	L	A	0.0000
4	E	A	-1.7261
5	Q	A	-1.0713
6	S	A	-0.5948
7	P	A	-0.6895
8	S	A	-0.8787
9	S	A	-0.9602
10	L	A	-0.5302
11	S	A	-0.6942
12	A	A	0.0000
13	S	A	-0.2061
14	V	A	0.4855
15	G	A	-0.8005
16	D	A	-1.7387
17	R	A	-2.3685
18	V	A	0.0000
19	T	A	-0.5241
20	I	A	0.0000
21	T	A	-0.1772
22	C	A	0.0000
23	V	A	-1.1881
24	L	A	0.0000
25	R	A	-2.6691
26	D	A	-1.5145
27	S	A	-0.8338
28	S	A	-0.4647
29	C	A	0.0000
30	A	A	-0.2157
31	L	A	0.0000
32	A	A	0.2627
33	S	A	0.1372
34	T	A	-0.3177
35	N	A	-1.1070
36	W	A	0.0000
37	Y	A	-1.0939
38	Q	A	0.0000
39	Q	A	-2.0454
40	K	A	-2.1629
41	P	A	-1.1886
42	G	A	-1.0668
43	A	A	-1.5289
44	T	A	-1.5343
45	K	A	-2.7663
46	K	A	-2.5843
47	E	A	-2.7391
48	S	A	-1.5375
49	L	A	-0.9010
50	S	A	-1.2109
51	N	A	-1.8368
52	G	A	-1.3704
53	G	A	-1.1272
54	R	A	-1.2413
55	Y	A	-0.8818
56	A	A	-0.9003
57	E	A	-0.7599
58	T	A	-0.4376
59	V	A	-0.3151
60	N	A	-1.5406
61	K	A	-2.0874
62	A	A	-1.1429
63	S	A	-1.1482
64	K	A	-1.4312
65	S	A	-0.9303
66	F	A	0.0000
67	T	A	-0.1497
68	L	A	0.0000
69	T	A	-0.7594
70	I	A	0.0000
71	S	A	-1.4581
72	S	A	-1.2527
73	L	A	0.0000
74	Q	A	-0.7359
75	P	A	-0.4713
76	E	A	-1.4440
77	D	A	0.0000
78	F	A	-0.4096
79	A	A	0.0000
80	T	A	-1.0825
81	Y	A	0.0000
82	Y	A	-0.8402
83	C	A	0.0000
84	K	A	-0.7756
85	A	A	0.0000
86	L	A	0.7696
87	A	A	0.0000
88	F	A	1.6418
89	G	A	0.2296
90	C	A	-0.0468
91	Q	A	-0.4262
92	F	A	0.9360
93	Q	A	0.3320
94	G	A	0.8478
95	Y	A	1.1305
96	Y	A	-0.5269
97	E	A	-1.5716
98	G	A	0.0000
99	G	A	-1.1222
100	G	A	0.0000
101	T	A	0.0000
102	K	A	-1.7267
103	V	A	0.0000
104	E	A	-0.6272
105	I	A	1.0051
106	K	A	-0.8113

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	-0.8141	4.8369
4.5	-0.8523	4.8369
5.0	-0.8987	4.8369
5.5	-0.9403	4.8369
6.0	-0.9613	4.8369
6.5	-0.9503	4.8369
7.0	-0.9088	4.8369
7.5	-0.8479	4.8369
8.0	-0.7776	4.8369
8.5	-0.703	4.8369
9.0	-0.6261	4.8367