Project name: XIN

Chain sequence(s)	A: KNEVEQSPQNLTAQEGEFITINCVLRDSSCPLPSASTYWLQQHPGATKKESLSNGGRLIATINKTSKSSSLHITASHPRDSAVYHCKAYPGGYCDGIYYYEGGGTRLTV
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/996dc83263656fb/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)

• Minimal score value: -3.2636
• Maximal score value: 1.2993
• Average score: -0.9023
• Total score value: -98.3479

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	K	A	-2.3677
2	N	A	-2.9826
3	E	A	-2.9733
4	V	A	0.0000
5	E	A	-2.9803
6	Q	A	-1.9375
7	S	A	-1.7397
8	P	A	-1.7770
9	Q	A	-2.6746
10	N	A	-2.4416
11	L	A	-1.0594
12	T	A	-0.9172
13	A	A	0.0000
14	Q	A	-2.2881
15	E	A	-3.0005
16	G	A	-1.8514
17	E	A	-1.4005
18	F	A	0.7407
19	I	A	0.0000
20	T	A	0.2614
21	I	A	0.0000
22	N	A	-1.1507
23	C	A	0.0000
24	V	A	-1.4489
25	L	A	0.0000
26	R	A	-3.2636
27	D	A	-2.8202
28	S	A	-1.9853
29	S	A	-1.1709
30	C	A	0.0000
31	P	A	-0.5942
32	L	A	0.0000
33	P	A	-0.6225
34	S	A	-0.5411
35	A	A	0.0871
36	S	A	0.0560
37	T	A	0.2589
38	Y	A	0.2516
39	W	A	0.0000
40	L	A	0.0000
41	Q	A	-1.7705
42	Q	A	-2.2093
43	H	A	-1.9909
44	P	A	-0.9553
45	G	A	-0.9852
46	A	A	-1.4964
47	T	A	-1.5854
48	K	A	-2.9436
49	K	A	-2.9865
50	E	A	-3.0209
51	S	A	-1.5890
52	L	A	-0.7032
53	S	A	-0.8705
54	N	A	-1.3012
55	G	A	-1.0468
56	G	A	-0.9900
57	R	A	-0.6719
58	L	A	-0.3176
59	I	A	0.1511
60	A	A	0.0826
61	T	A	-0.0342
62	I	A	-0.5464
63	N	A	-1.7409
64	K	A	-2.3246
65	T	A	-1.3388
66	S	A	-1.2894
67	K	A	-1.5567
68	S	A	-1.3132
69	S	A	0.0000
70	S	A	-0.1660
71	L	A	0.0000
72	H	A	0.2205
73	I	A	0.0000
74	T	A	0.2378
75	A	A	-0.8316
76	S	A	0.0000
77	H	A	-2.2392
78	P	A	-1.7550
79	R	A	-2.2583
80	D	A	0.0000
81	S	A	-1.0808
82	A	A	0.0000
83	V	A	-1.2679
84	Y	A	0.0000
85	H	A	-1.0647
86	C	A	0.0000
87	K	A	-0.4677
88	A	A	0.0000
89	Y	A	0.7714
90	P	A	0.1736
91	G	A	0.0986
92	G	A	0.1665
93	Y	A	1.0500
94	C	A	-0.0717
95	D	A	-1.4194
96	G	A	-0.3895
97	I	A	0.2687
98	Y	A	1.2993
99	Y	A	0.5242
100	Y	A	0.0000
101	E	A	0.0000
102	G	A	0.0000
103	G	A	-2.0506
104	G	A	-1.6998
105	T	A	0.0000
106	R	A	-2.6674
107	L	A	0.0000
108	T	A	-1.0176
109	V	A	-1.0335

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	-0.8438	3.5263
4.5	-0.8905	3.4001
5.0	-0.9487	3.23
5.5	-1.0053	3.0425
6.0	-1.0471	2.8645
6.5	-1.0636	2.727
7.0	-1.0536	2.6481
7.5	-1.0258	2.6143
8.0	-0.9894	2.6022
8.5	-0.9483	2.5982
9.0	-0.9027	2.5969