Project name: 9a6cafcaceaf871

Chain sequence(s)	A: LRPRDLISNINVIVLELKGFMCEYADETATIVEFLNRWITFCQSIISTLT
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9a6cafcaceaf871/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -2.5469
• Maximal score value: 2.7522
• Average score: 0.6418
• Total score value: 32.0903

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
80	L	A	0.4271
81	R	A	-1.4139
82	P	A	-1.1639
83	R	A	-1.9655
84	D	A	-1.3098
85	L	A	0.0286
86	I	A	0.9562
87	S	A	0.1411
88	N	A	0.1297
89	I	A	1.9561
90	N	A	0.8784
91	V	A	2.1057
92	I	A	1.9415
93	V	A	1.6182
94	L	A	1.3335
95	E	A	-0.2017
96	L	A	0.8890
97	K	A	-0.6014
98	G	A	-0.6605
103	F	A	2.1578
104	M	A	2.0453
105	C	A	1.2205
106	E	A	-0.5235
107	Y	A	0.0340
108	A	A	-1.1715
109	D	A	-2.5469
110	E	A	-2.5019
111	T	A	-1.0201
112	A	A	-0.0233
113	T	A	1.3189
114	I	A	2.7522
115	V	A	2.0918
116	E	A	0.0487
117	F	A	1.8141
118	L	A	2.0182
119	N	A	0.0631
120	R	A	-0.5141
121	W	A	0.9741
122	I	A	1.6646
123	T	A	0.8339
124	F	A	1.7615
125	C	A	1.6249
126	Q	A	0.8144
127	S	A	1.3437
128	I	A	2.1995
129	I	A	2.6882
130	S	A	1.1809
131	T	A	1.2952
132	L	A	2.2329
133	T	A	1.1248

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	1.7219	4.7693
4.5	1.6243	4.7393
5.0	1.495	4.6978
5.5	1.3538	4.6567
6.0	1.2231	4.6316
6.5	1.1224	4.6348
7.0	1.0594	4.6675
7.5	1.0265	4.7204
8.0	1.0112	4.7829
8.5	1.0059	4.8487
9.0	1.0088	4.9151