Project name: d7e5e14de33130b

Chain sequence(s)	A: ARPCGLRELEVRVSELGLGYASDETVLFRYCAGACEAAARVYDLGLRRLRQRRRLRRERVRAQPCCRPTAYEDEVSFLDAHSRYHTVHELSARECACV
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 partially or entirely disordered. Average 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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d7e5e14de33130b/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -4.6851
• Maximal score value: 1.9962
• Average score: -1.2109
• Total score value: -118.6642

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
100	A	A	-1.1675
101	R	A	-2.2188
102	P	A	-1.4421
103	C	A	-0.7276
104	G	A	-0.3697
105	L	A	-0.4131
106	R	A	-0.5613
107	E	A	-1.3614
108	L	A	-0.5693
109	E	A	-1.6669
110	V	A	0.0000
111	R	A	-3.1560
112	V	A	0.0000
113	S	A	-1.9820
114	E	A	-2.3331
115	L	A	-0.6790
116	G	A	-0.3138
117	L	A	0.6907
118	G	A	-0.0209
119	Y	A	-0.3589
120	A	A	-1.0981
121	S	A	0.0000
122	D	A	-2.9105
123	E	A	-2.2392
124	T	A	-2.0571
125	V	A	0.0000
126	L	A	0.0861
127	F	A	-0.1949
128	R	A	-0.6782
129	Y	A	0.0034
130	C	A	-0.4320
131	A	A	-0.3026
132	G	A	-1.0975
133	A	A	-1.0072
134	C	A	-0.8059
135	E	A	-1.9308
136	A	A	-0.8695
137	A	A	-0.3074
138	A	A	-0.1751
139	R	A	0.2846
140	V	A	1.9962
141	Y	A	1.7209
142	D	A	0.0000
143	L	A	0.4255
144	G	A	0.0411
145	L	A	-0.9001
146	R	A	-1.9527
147	R	A	-3.0477
148	L	A	-2.4554
149	R	A	-3.6655
150	Q	A	-3.7434
151	R	A	-4.0409
152	R	A	-4.6851
153	R	A	-4.0833
154	L	A	-3.4405
155	R	A	-4.1458
156	R	A	-4.4147
157	E	A	-4.2108
158	R	A	-3.5820
159	V	A	-2.6232
160	R	A	-2.6444
161	A	A	0.0000
162	Q	A	-1.3297
163	P	A	-0.5143
164	C	A	0.1848
165	C	A	0.3044
166	R	A	-0.6027
167	P	A	-0.5348
168	T	A	-0.4691
169	A	A	-1.2322
170	Y	A	-1.7158
171	E	A	-2.8351
172	D	A	-3.5490
173	E	A	-3.3771
174	V	A	-1.3745
175	S	A	-0.3176
176	F	A	0.0000
177	L	A	-0.2481
178	D	A	-1.0549
179	A	A	-1.0580
180	H	A	-1.4218
181	S	A	-1.1905
182	R	A	-1.5369
183	Y	A	0.2584
184	H	A	0.1003
185	T	A	-0.5368
186	V	A	-1.5615
187	H	A	-2.9603
188	E	A	-3.1502
189	L	A	-1.4018
190	S	A	0.0000
191	A	A	0.0000
192	R	A	-1.7688
193	E	A	-1.7310
194	C	A	-0.5087
195	A	A	0.1989
196	C	A	0.6044
197	V	A	1.5002

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.6186	1.7704
4.5	-1.7353	1.7269
5.0	-1.886	1.6765
5.5	-2.0467	1.6765
6.0	-2.192	1.6765
6.5	-2.302	1.6765
7.0	-2.3734	1.6765
7.5	-2.4199	1.6765
8.0	-2.4541	1.6765
8.5	-2.4803	1.6765
9.0	-2.4985	1.6765