Project name: c7af8d465523e3

Chain sequence(s)	A: TQPPSVSGAPGQRVTISCTGSSSNIGAGYDVHWYQQLPGTAPKLLIYGNYNRPSGVPDRFSGSKSGTSASLAITGLRAEDEADYYCQSYDSSLSGWVFGGGTKLTV
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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7af8d465523e3/tmp/folded.pdb                 (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -2.8163
• Maximal score value: 1.9712
• Average score: -0.4491
• Total score value: -47.6082

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	T	A	-0.1206
2	Q	A	0.0000
3	P	A	-0.5399
4	P	A	-0.7984
5	S	A	-0.7929
6	V	A	-0.4340
7	S	A	-0.6851
8	G	A	-1.0539
9	A	A	-1.0381
10	P	A	-1.7856
11	G	A	-1.9650
12	Q	A	-2.6210
13	R	A	-2.6824
14	V	A	0.0000
15	T	A	-0.5079
16	I	A	0.0000
17	S	A	-0.2911
18	C	A	0.0000
19	T	A	-0.4437
20	G	A	-0.4330
21	S	A	-0.5587
22	S	A	-0.5868
23	S	A	-0.2262
24	N	A	-0.1005
25	I	A	0.0000
26	G	A	-0.8503
27	A	A	-0.5122
28	G	A	-0.7207
29	Y	A	-0.3779
30	D	A	-0.5664
31	V	A	0.0000
32	H	A	0.2423
33	W	A	0.0000
34	Y	A	-0.0785
35	Q	A	-0.8121
36	Q	A	-0.8686
37	L	A	-0.5142
38	P	A	-0.4534
39	G	A	-0.4913
40	T	A	-0.4409
41	A	A	-0.4554
42	P	A	-0.8451
43	K	A	-1.2417
44	L	A	-0.2393
45	L	A	0.0000
46	I	A	0.0000
47	Y	A	0.4167
48	G	A	-0.0483
49	N	A	-0.1221
50	Y	A	0.6661
51	N	A	-0.0878
52	R	A	-0.9051
53	P	A	-0.5006
54	S	A	-0.6629
55	G	A	-0.8769
56	V	A	-1.0154
57	P	A	-1.3209
58	D	A	-2.1888
59	R	A	-1.5334
60	F	A	0.0000
61	S	A	-0.5485
62	G	A	0.0355
63	S	A	-0.2853
64	K	A	-0.8686
65	S	A	-0.8990
66	G	A	-0.9416
67	T	A	-0.7503
68	S	A	-0.6778
69	A	A	0.0000
70	S	A	-0.2873
71	L	A	0.0000
72	A	A	-0.5845
73	I	A	0.0000
74	T	A	-1.9654
75	G	A	-1.8464
76	L	A	0.0000
77	R	A	-2.8163
78	A	A	-1.9879
79	E	A	-2.6333
80	D	A	0.0000
81	E	A	-2.2206
82	A	A	0.0000
83	D	A	-1.0994
84	Y	A	0.0000
85	Y	A	0.0026
86	C	A	0.0000
87	Q	A	0.8951
88	S	A	0.0000
89	Y	A	1.0666
90	D	A	0.0000
91	S	A	0.3851
92	S	A	0.3536
93	L	A	1.5359
94	S	A	0.7105
95	G	A	1.0308
96	W	A	1.9712
97	V	A	1.8714
98	F	A	1.8835
99	G	A	0.4856
100	G	A	-0.3039
101	G	A	-0.4671
102	T	A	0.0000
103	K	A	-1.6877
104	L	A	0.0000
105	T	A	-0.9611
106	V	A	-0.9337

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	-0.2373	4.4785
4.5	-0.2692	4.4785
5.0	-0.3042	4.4785
5.5	-0.336	4.4785
6.0	-0.3591	4.4785
6.5	-0.3696	4.4785
7.0	-0.3681	4.4785
7.5	-0.3588	4.4785
8.0	-0.3451	4.4785
8.5	-0.3273	4.4785
9.0	-0.3052	4.4783