Project name: 420da34fa0e65d0

Chain sequence(s)	A: QSVLTQPPSASGTPGQRVTISCSGSSSKFGSYPVNWYQQLPGAAPKLVIFNNSQRPSGVPDRFSGSNSGTSASLAISGLLSDDEADFYCATWDDSLNGWVFGGGTKLTVL
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/420da34fa0e65d0/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -2.675
• Maximal score value: 1.7037
• Average score: -0.556
• Total score value: -61.1607

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	Q	A	-1.0545
2	S	A	0.0000
3	V	A	1.4832
4	L	A	0.0000
5	T	A	0.1746
6	Q	A	-0.3780
7	P	A	-0.7428
8	P	A	-0.9692
9	S	A	-1.0988
10	A	A	-0.8084
11	S	A	-0.5306
12	G	A	0.0000
13	T	A	-0.1289
14	P	A	-0.6096
15	G	A	-1.3386
16	Q	A	-2.1593
17	R	A	-2.6750
18	V	A	0.0000
19	T	A	-0.6649
20	I	A	0.0000
21	S	A	-0.4138
22	C	A	0.0000
23	S	A	-0.2977
24	G	A	-0.3202
25	S	A	-0.2793
26	S	A	-0.9134
27	S	A	-1.3639
28	K	A	-2.3519
29	F	A	0.0000
30	G	A	-1.3695
31	S	A	-0.8322
32	Y	A	-0.4247
33	P	A	-0.4869
34	V	A	0.0000
35	N	A	0.0000
36	W	A	0.0000
37	Y	A	0.0135
38	Q	A	0.0000
39	Q	A	-0.8954
40	L	A	-0.5674
41	P	A	-0.4544
42	G	A	-0.5037
43	A	A	-0.4389
44	A	A	-0.4800
45	P	A	-0.8732
46	K	A	-1.3811
47	L	A	-0.3345
48	V	A	0.0000
49	I	A	0.0000
50	F	A	-0.6553
51	N	A	-1.5320
52	N	A	-1.3686
53	S	A	-1.3834
54	Q	A	-1.7068
55	R	A	-1.7738
56	P	A	-0.8624
57	S	A	-0.7355
58	G	A	-0.8730
59	V	A	-1.0504
60	P	A	-1.3140
61	D	A	-2.2183
62	R	A	-1.4342
63	F	A	0.0000
64	S	A	-0.9837
65	G	A	0.0000
66	S	A	-1.1291
67	N	A	-1.5548
68	S	A	-1.0708
69	G	A	-1.2231
70	T	A	-1.0933
71	S	A	-0.8628
72	A	A	0.0000
73	S	A	-0.5811
74	L	A	0.0000
75	A	A	-0.6206
76	I	A	0.0000
77	S	A	-1.6559
78	G	A	-1.3978
79	L	A	0.0000
80	L	A	0.0425
81	S	A	-0.6456
82	D	A	-1.7876
83	D	A	0.0000
84	E	A	-1.5987
85	A	A	0.0000
86	D	A	0.0000
87	F	A	0.0000
88	Y	A	-0.0400
89	C	A	0.0000
90	A	A	0.0000
91	T	A	0.0000
92	W	A	0.2120
93	D	A	0.0000
94	D	A	-1.9866
95	S	A	-1.4030
96	L	A	-0.4706
97	N	A	-1.3025
98	G	A	-0.0927
99	W	A	1.1033
100	V	A	1.3996
101	F	A	1.7037
102	G	A	0.6580
103	G	A	-0.2290
104	G	A	0.0000
105	T	A	0.0000
106	K	A	-2.1407
107	L	A	0.0000
108	T	A	-0.6324
109	V	A	0.0932
110	L	A	1.5065

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	-0.4034	3.7708
4.5	-0.4368	3.7228
5.0	-0.4711	3.6738
5.5	-0.5001	3.6623
6.0	-0.5177	3.6623
6.5	-0.5218	3.6623
7.0	-0.5158	3.6623
7.5	-0.5036	3.6623
8.0	-0.4863	3.6623
8.5	-0.4622	3.6623
9.0	-0.431	3.6622