Project name: 6828027731b2428

Chain sequence(s)	A: PAADPAARYLALGEELLAAEREGSDGSLLPLGRAALAVGERVAAEPLPEEEREPLLAALAREAAARPRAAAAAAAKTQRPADAQLNQRGQQLVGRRLTLDAPLVNGRGHVRVGDSSWPVIADEDFAAGSKVEVIAVEGITLRIRPAVR
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6828027731b2428/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)

• Minimal score value: -3.9624
• Maximal score value: 0.5244
• Average score: -1.1601
• Total score value: -171.6912

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	P	A	-1.1735
2	A	A	-1.0111
3	A	A	-1.4260
4	D	A	-1.1958
5	P	A	-0.7698
6	A	A	0.0000
7	A	A	0.0000
8	R	A	-0.3637
9	Y	A	0.0000
10	L	A	-0.1583
11	A	A	0.0000
12	L	A	0.0000
13	G	A	0.0000
14	E	A	0.0000
15	E	A	0.0000
16	L	A	0.0000
17	L	A	0.0000
18	A	A	0.0000
19	A	A	-1.1851
20	E	A	-1.7286
21	R	A	-2.1118
22	E	A	-2.5089
23	G	A	-2.0158
24	S	A	-1.7743
25	D	A	-2.4279
26	G	A	-1.4491
27	S	A	-0.8036
28	L	A	-0.0986
29	L	A	0.0000
30	P	A	-0.9846
31	L	A	-0.2136
32	G	A	0.0000
33	R	A	-0.1639
34	A	A	0.0000
35	A	A	0.0000
36	L	A	-0.5223
37	A	A	-0.8139
38	V	A	0.0000
39	G	A	0.0000
40	E	A	-2.6864
41	R	A	-2.8377
42	V	A	0.0000
43	A	A	-1.7192
44	A	A	-1.8590
45	E	A	-2.5029
46	P	A	-1.5498
47	L	A	-1.8546
48	P	A	-2.3089
49	E	A	-3.6642
50	E	A	-3.9380
51	E	A	-3.5911
52	R	A	-3.0610
53	E	A	-3.0232
54	P	A	-1.9335
55	L	A	-1.3608
56	L	A	0.0000
57	A	A	-1.0563
58	A	A	-1.1147
59	L	A	-0.9998
60	A	A	-1.2299
61	R	A	-2.7128
62	E	A	-2.9123
63	A	A	-2.1482
64	A	A	-1.9566
65	A	A	-2.1344
66	R	A	-2.9644
67	P	A	-1.9900
68	R	A	-2.5923
69	A	A	-1.1384
70	A	A	-0.9460
71	A	A	0.0000
72	A	A	-1.3639
73	A	A	-0.7501
74	A	A	-0.7717
75	A	A	0.0000
76	K	A	-2.2189
77	T	A	-1.5002
78	Q	A	-1.7087
79	R	A	-2.4068
80	P	A	-1.4810
81	A	A	-1.0091
82	D	A	-1.6640
83	A	A	-1.5372
84	Q	A	-1.9906
85	L	A	0.0000
86	N	A	0.0000
87	Q	A	-2.2436
88	R	A	-1.6266
89	G	A	0.0000
90	Q	A	-1.3736
91	Q	A	-1.6016
92	L	A	0.0000
93	V	A	0.5135
94	G	A	-0.4567
95	R	A	-1.7093
96	R	A	-2.5039
97	L	A	0.0000
98	T	A	-1.8235
99	L	A	0.0000
100	D	A	-1.7544
101	A	A	-0.7308
102	P	A	-0.8756
103	L	A	0.0000
104	V	A	-0.3376
105	N	A	-2.0729
106	G	A	0.0000
107	R	A	-2.6746
108	G	A	-1.5142
109	H	A	-1.7799
110	V	A	0.0000
111	R	A	-2.7991
112	V	A	0.0000
113	G	A	-1.8961
114	D	A	-2.6211
115	S	A	0.0000
116	S	A	-1.7327
117	W	A	0.0000
118	P	A	-1.1176
119	V	A	0.0000
120	I	A	-1.9168
121	A	A	0.0000
122	D	A	-3.6951
123	E	A	-3.9624
124	D	A	-3.1345
125	F	A	-1.8905
126	A	A	-0.5389
127	A	A	-0.9010
128	G	A	-1.1124
129	S	A	-1.3674
130	K	A	-2.2725
131	V	A	0.0000
132	E	A	-1.5010
133	V	A	0.0000
134	I	A	0.5244
135	A	A	0.4318
136	V	A	0.1607
137	E	A	-0.8846
138	G	A	-0.7348
139	I	A	0.0000
140	T	A	-0.7304
141	L	A	0.0000
142	R	A	-0.7970
143	I	A	0.0000
144	R	A	-2.1766
145	P	A	-1.3608
146	A	A	-1.1251
147	V	A	0.1033
148	R	A	-0.9889

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	-0.7995	2.0733
4.5	-0.8999	1.9208
5.0	-1.0264	1.7547
5.5	-1.1612	1.5837
6.0	-1.2858	1.4113
6.5	-1.384	1.2389
7.0	-1.4493	1.0678
7.5	-1.4892	0.9014
8.0	-1.5137	0.8401
8.5	-1.5258	0.7985
9.0	-1.5245	0.7874