Project name: 92c80c09cc49d23

Chain sequence(s)	A: QEQNQEQPIRCEKDERFFSDKIAKYIPIQYVLSRYPSYGLNYYQQKPVALINNQFLPYPYYAKPAAVRSPAQILQWQVLSNTVPAKSCQAQPTTMARPPLSFMAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDSPEVIESPPEINTVQVTSTAV
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)
[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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/92c80c09cc49d23/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -4.7465
• Maximal score value: 2.7399
• Average score: -0.3313
• Total score value: -55.0006

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	Q	A	-3.4826
2	E	A	-4.4723
3	Q	A	-4.5475
4	N	A	-4.3458
5	Q	A	-4.3136
6	E	A	-4.3292
7	Q	A	-3.1777
8	P	A	-0.9993
9	I	A	0.6502
10	R	A	-1.1452
11	C	A	-1.0606
12	E	A	-2.8297
13	K	A	-2.9898
14	D	A	-2.4647
15	E	A	-2.4067
16	R	A	-2.1717
17	F	A	0.0352
18	F	A	-0.3708
19	S	A	-0.8814
20	D	A	-1.3449
21	K	A	-0.1322
22	I	A	1.5603
23	A	A	0.9166
24	K	A	-0.3473
25	Y	A	1.1363
26	I	A	1.5683
27	P	A	1.6150
28	I	A	2.3914
29	Q	A	0.5874
30	Y	A	1.0800
31	V	A	1.5095
32	L	A	1.9020
33	S	A	0.2892
34	R	A	-0.7309
35	Y	A	1.0827
36	P	A	0.5893
37	S	A	0.6673
38	Y	A	1.7100
39	G	A	0.8725
40	L	A	1.2951
41	N	A	0.2814
42	Y	A	1.4030
43	Y	A	0.8317
44	Q	A	-1.2694
45	Q	A	-2.1706
46	K	A	-2.3047
47	P	A	-0.2634
48	V	A	1.8574
49	A	A	1.7476
50	L	A	2.6348
51	I	A	2.2341
52	N	A	0.1405
53	N	A	-0.0651
54	Q	A	-0.2947
55	F	A	1.4090
56	L	A	1.4344
57	P	A	1.4990
58	Y	A	1.9987
59	P	A	1.2465
60	Y	A	2.1520
61	Y	A	1.8560
62	A	A	0.2999
63	K	A	-1.1737
64	P	A	-0.6317
65	A	A	-0.2907
66	A	A	0.2214
67	V	A	0.4570
68	R	A	-1.3830
69	S	A	-0.7831
70	P	A	-0.1435
71	A	A	-0.0256
72	Q	A	-0.3961
73	I	A	1.5833
74	L	A	1.7658
75	Q	A	0.1732
76	W	A	0.9888
77	Q	A	0.3766
78	V	A	1.8597
79	L	A	2.0877
80	S	A	0.7178
81	N	A	-0.5854
82	T	A	-0.4364
83	V	A	0.1424
84	P	A	-0.6437
85	A	A	-1.2970
86	K	A	-2.1311
87	S	A	-1.7773
88	C	A	-1.7554
89	Q	A	-1.9770
90	A	A	-1.5015
91	Q	A	-1.8421
92	P	A	-1.2243
93	T	A	-0.6451
94	T	A	-0.2709
95	M	A	0.4756
96	A	A	-0.6274
97	R	A	-2.0480
99	P	A	-0.8145
101	P	A	0.0916
103	L	A	1.9606
104	S	A	1.7458
105	F	A	2.7399
106	M	A	2.5227
107	A	A	1.8779
108	I	A	1.2458
109	P	A	-0.5876
110	P	A	-2.1604
111	K	A	-3.9810
112	K	A	-4.3347
113	N	A	-4.3520
114	Q	A	-4.6958
115	D	A	-4.7465
116	K	A	-4.1917
117	T	A	-2.2691
118	E	A	-1.6631
119	I	A	0.9650
120	P	A	0.3546
121	T	A	0.8167
122	I	A	1.5146
123	N	A	0.0603
124	T	A	0.7592
125	I	A	1.6937
126	A	A	0.5126
127	S	A	-0.5997
128	G	A	-1.5638
129	E	A	-2.3451
130	P	A	-1.4656
131	T	A	-0.9377
132	S	A	-1.0485
133	T	A	-1.0962
134	P	A	-0.8471
135	T	A	-0.6830
136	T	A	-0.9317
137	E	A	-1.9816
138	A	A	-0.5171
139	V	A	0.4475
140	E	A	-1.5512
141	S	A	-0.9160
142	T	A	-0.0383
143	V	A	0.5976
144	A	A	-0.1315
145	T	A	-0.5175
146	L	A	0.1041
147	E	A	-2.1231
148	D	A	-2.4723
149	S	A	-1.0110
150	P	A	-0.8807
151	E	A	-1.8456
152	V	A	0.5267
153	I	A	1.1923
154	E	A	-1.1496
155	S	A	-0.8171
156	P	A	-0.3731
157	P	A	-0.6133
158	E	A	-1.1595
159	I	A	0.5711
160	N	A	-0.4085
161	T	A	0.3719
162	V	A	1.5260
163	Q	A	0.4795
164	V	A	1.8519
165	T	A	0.8528
166	S	A	0.6764
167	T	A	0.8507
168	A	A	1.0569
169	V	A	2.0230

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	0.7101	4.9614
4.5	0.6319	4.9614
5.0	0.5265	4.9614
5.5	0.4151	4.9614
6.0	0.3217	4.9614
6.5	0.2656	4.9614
7.0	0.2548	4.9614
7.5	0.2803	4.9614
8.0	0.3265	4.9614
8.5	0.383	4.9614
9.0	0.446	4.9614