Project name: 16d1b491e4bed7c

Chain sequence(s)	A: MTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYTLPGFTFGPGTKVDIK
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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/16d1b491e4bed7c/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -2.4934
• Maximal score value: 2.5202
• Average score: -0.3458
• Total score value: -36.3136

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	M	A	-0.1740
2	T	A	-0.4425
3	Q	A	0.0000
4	S	A	-0.6562
5	P	A	-0.5865
6	S	A	-0.8316
7	S	A	-1.2799
8	L	A	-0.8142
9	S	A	-1.0919
10	A	A	0.0000
11	S	A	-0.3228
12	V	A	0.5266
13	G	A	-0.7638
14	D	A	-1.6678
15	R	A	-2.2809
16	V	A	0.0000
17	T	A	-0.6216
18	I	A	0.0000
19	T	A	-0.6453
20	C	A	0.0000
21	R	A	-1.8829
22	A	A	-1.2033
23	S	A	-1.2140
24	Q	A	-1.6017
25	S	A	-0.9908
26	I	A	0.0000
27	S	A	-0.0888
28	S	A	0.3165
29	Y	A	1.3978
30	L	A	0.0000
31	N	A	0.6618
32	W	A	0.0000
33	Y	A	-0.0996
34	Q	A	0.0000
35	Q	A	-1.6330
36	K	A	-1.9813
37	P	A	-1.2885
38	G	A	-1.5972
39	K	A	-2.4934
40	A	A	-1.5766
41	P	A	-1.5838
42	K	A	-1.9667
43	L	A	-0.4485
44	L	A	0.0000
45	I	A	0.0000
46	Y	A	0.8692
47	A	A	0.5316
48	A	A	0.0000
49	S	A	-0.0946
50	S	A	0.1343
51	L	A	0.2470
52	Q	A	-0.3858
53	S	A	-0.4851
54	G	A	-0.6431
55	V	A	0.0000
56	P	A	-0.4499
57	S	A	-0.4233
58	R	A	-0.7756
59	F	A	0.0000
60	S	A	-0.3270
61	G	A	-0.2248
62	S	A	-0.7042
63	G	A	-1.0378
64	S	A	-0.8064
65	G	A	-0.9668
66	T	A	-1.4469
67	D	A	-1.9617
68	F	A	0.0000
69	T	A	-0.6889
70	L	A	0.0000
71	T	A	-0.5986
72	I	A	0.0000
73	S	A	-1.3198
74	S	A	-1.0921
75	L	A	0.0000
76	Q	A	-0.6321
77	P	A	-0.7548
78	E	A	-1.6742
79	D	A	0.0000
80	F	A	-0.7734
81	A	A	0.0000
82	T	A	0.0000
83	Y	A	0.0000
84	Y	A	0.1208
85	C	A	0.0000
86	Q	A	0.0000
87	Q	A	0.0000
88	S	A	1.8259
89	Y	A	1.6888
90	T	A	1.4981
91	L	A	1.8750
92	P	A	1.0566
93	G	A	1.3477
94	F	A	2.5202
95	T	A	1.7936
96	F	A	1.8897
97	G	A	0.0000
98	P	A	-0.0849
99	G	A	0.0000
100	T	A	0.0000
101	K	A	-2.1016
102	V	A	0.0000
103	D	A	-1.6419
104	I	A	0.3394
105	K	A	-1.0298

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	-0.2771	5.9748
4.5	-0.3092	5.9748
5.0	-0.343	5.9748
5.5	-0.3721	5.9748
6.0	-0.3889	5.9748
6.5	-0.3876	5.9748
7.0	-0.3698	5.9748
7.5	-0.3419	5.9748
8.0	-0.3079	5.9748
8.5	-0.2682	5.9747
9.0	-0.2221	5.9744