Project name: 4A1

Chain sequence(s)	A: NFMLTQPHSVSESPGKTVTISCTGSSGNIARFSVQWYQQRPGSGPITVIYENSQRPSGVPDRFSGSIDTSSNSASLTISGLKIEDEGDYYCKALAFGCQFQGYYEGGGTKLTV
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]                                                (00:00:01)
[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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d148fcdf133aee/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:49)

• Minimal score value: -2.5815
• Maximal score value: 1.6382
• Average score: -0.594
• Total score value: -67.1253

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	N	A	-1.0043
2	F	A	-0.0731
3	M	A	0.5264
4	L	A	0.0000
5	T	A	-0.3569
6	Q	A	-0.9066
7	P	A	-1.0082
8	H	A	-1.7216
9	S	A	-1.4451
10	V	A	-0.6789
11	S	A	-0.7808
12	E	A	-1.4267
13	S	A	-1.1032
14	P	A	-1.3269
15	G	A	-1.6831
16	K	A	-2.4717
17	T	A	-1.4632
18	V	A	0.0000
19	T	A	-0.1760
20	I	A	0.0000
21	S	A	-0.2789
22	C	A	0.0000
23	T	A	-0.2509
24	G	A	0.0000
25	S	A	-0.2933
26	S	A	-0.6125
27	G	A	-1.1570
28	N	A	-1.5671
29	I	A	0.0000
30	A	A	-1.2134
31	R	A	-1.6748
32	F	A	-0.4381
33	S	A	-0.5183
34	V	A	0.0000
35	Q	A	-0.8111
36	W	A	0.0000
37	Y	A	0.2950
38	Q	A	0.0000
39	Q	A	-1.4579
40	R	A	-2.2372
41	P	A	-1.4344
42	G	A	-1.1229
43	S	A	-0.9857
44	G	A	-0.7588
45	P	A	-0.2912
46	I	A	1.0435
47	T	A	0.6420
48	V	A	0.0000
49	I	A	0.0000
50	Y	A	-1.1402
51	E	A	-2.1853
52	N	A	-1.4697
53	S	A	-1.4007
54	Q	A	-1.8947
55	R	A	-1.9227
56	P	A	-0.5807
57	S	A	-0.7094
58	G	A	-0.8475
59	V	A	-0.7223
60	P	A	-1.2346
61	D	A	-2.1309
62	R	A	-1.2202
63	F	A	0.0000
64	S	A	-1.0112
65	G	A	-0.7774
66	S	A	-0.7267
67	I	A	-0.3865
68	D	A	-1.2059
69	T	A	-1.0984
70	S	A	-0.7423
71	S	A	-0.7083
72	N	A	-0.8906
73	S	A	0.0000
74	A	A	0.0000
75	S	A	-0.3370
76	L	A	0.0000
77	T	A	-0.2210
78	I	A	0.0000
79	S	A	-1.3182
80	G	A	-1.5390
81	L	A	0.0000
82	K	A	-1.3981
83	I	A	0.3850
84	E	A	-1.4829
85	D	A	0.0000
86	E	A	-1.7019
87	G	A	0.0000
88	D	A	-2.1124
89	Y	A	0.0000
90	Y	A	-0.4225
91	C	A	0.0000
92	K	A	-0.1591
93	A	A	0.0000
94	L	A	0.4688
95	A	A	0.0000
96	F	A	1.6382
97	G	A	0.6029
98	C	A	0.4986
99	Q	A	-0.2765
100	F	A	0.9061
101	Q	A	0.1791
102	G	A	0.7623
103	Y	A	1.4313
104	Y	A	0.7659
105	E	A	-0.5035
106	G	A	0.0000
107	G	A	-1.0750
108	G	A	-1.2725
109	T	A	0.0000
110	K	A	-2.5815
111	L	A	0.0000
112	T	A	-0.5825
113	V	A	-0.5508

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	-0.3777	4.6785
4.5	-0.4226	4.6785
5.0	-0.478	4.6785
5.5	-0.5346	4.6785
6.0	-0.5812	4.6785
6.5	-0.6091	4.6785
7.0	-0.6168	4.6785
7.5	-0.6091	4.6785
8.0	-0.5913	4.6785
8.5	-0.5664	4.6784
9.0	-0.5361	4.6782