Project name: 781f50a934bbc22

Chain sequence(s)	A: MTQSPSTLSASVGDRVTITCRASQSISSWLAWYQQKPGKAPKLLIYDASSLESGVPSRFSGSGSGTEFTLTISSLQPDDFATYYCQQYNSYPWTFGQGTKVEIK
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                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/781f50a934bbc22/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -2.5507
• Maximal score value: 1.7759
• Average score: -0.4988
• Total score value: -51.8799

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	-0.2257
2	T	A	-0.7053
3	Q	A	0.0000
4	S	A	-0.7189
5	P	A	-0.5251
6	S	A	-0.7383
7	T	A	-0.5853
8	L	A	-0.2446
9	S	A	-0.4512
10	A	A	0.0000
11	S	A	-0.1950
12	V	A	0.3008
13	G	A	-0.8307
14	D	A	-1.6360
15	R	A	-2.2617
16	V	A	0.0000
17	T	A	-0.6098
18	I	A	0.0000
19	T	A	-0.7646
20	C	A	0.0000
21	R	A	-2.2115
22	A	A	-1.3967
23	S	A	-1.3088
24	Q	A	-1.7945
25	S	A	-1.3588
26	I	A	0.0000
27	S	A	-0.7316
28	S	A	-0.6315
29	W	A	0.1615
30	L	A	0.0000
31	A	A	0.0000
32	W	A	0.0000
33	Y	A	-0.1180
34	Q	A	0.0000
35	Q	A	-1.5517
36	K	A	-1.9890
37	P	A	-1.3238
38	G	A	-1.6196
39	K	A	-2.5198
40	A	A	-1.5870
41	P	A	-1.5462
42	K	A	-1.9414
43	L	A	-0.4233
44	L	A	0.0000
45	I	A	0.0000
46	Y	A	-0.0123
47	D	A	-1.0794
48	A	A	0.0000
49	S	A	-0.6101
50	S	A	-0.3785
51	L	A	-0.0329
52	E	A	-0.6060
53	S	A	-0.5002
54	G	A	-0.6538
55	V	A	0.0000
56	P	A	-0.4721
57	S	A	-0.4999
58	R	A	-0.8482
59	F	A	0.0000
60	S	A	-0.3559
61	G	A	-0.4512
62	S	A	-0.9629
63	G	A	-1.3911
64	S	A	-1.2265
65	G	A	-1.1997
66	T	A	-1.8762
67	E	A	-2.5507
68	F	A	0.0000
69	T	A	-0.8253
70	L	A	0.0000
71	T	A	-0.6111
72	I	A	0.0000
73	S	A	-1.3228
74	S	A	-1.1643
75	L	A	0.0000
76	Q	A	-1.0736
77	P	A	-0.8541
78	D	A	-1.9174
79	D	A	0.0000
80	F	A	-0.3235
81	A	A	0.0000
82	T	A	-0.7629
83	Y	A	0.0000
84	Y	A	0.0729
85	C	A	0.0000
86	Q	A	0.0000
87	Q	A	0.0000
88	Y	A	0.8585
89	N	A	0.1030
90	S	A	0.6064
91	Y	A	1.4121
92	P	A	1.2370
93	W	A	1.7759
94	T	A	1.2880
95	F	A	1.4838
96	G	A	0.0000
97	Q	A	-0.9351
98	G	A	0.0000
99	T	A	0.0000
100	K	A	-1.0103
101	V	A	0.0000
102	E	A	-0.3353
103	I	A	0.9708
104	K	A	-0.7619

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	-0.3489	5.3206
4.5	-0.3853	5.3206
5.0	-0.4287	5.3206
5.5	-0.4699	5.3206
6.0	-0.4987	5.3206
6.5	-0.5074	5.3206
7.0	-0.4971	5.3206
7.5	-0.4745	5.3205
8.0	-0.4456	5.3203
8.5	-0.4121	5.3195
9.0	-0.3733	5.3172