Project name: d93913794abd149

Chain sequence(s)	A: MASQLSAMTSVPQFHGLRTYSSPRSMATLPSLRRRRSQGIRCDYIGSSTNLIMVTTTTLMLFAGRFGLAPSANRKATAGLKLEARESGLQTGDPAGFTLADTLACGAVGHIMGVGIVLGLKNTGVLDQIIG
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d93913794abd149/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)

• Minimal score value: -4.2035
• Maximal score value: 3.0946
• Average score: 0.1094
• Total score value: 14.3379

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	0.9048
2	A	A	0.3268
3	S	A	-0.1637
4	Q	A	-0.4644
5	L	A	0.9387
6	S	A	0.5556
7	A	A	0.6278
8	M	A	1.2930
9	T	A	0.7523
10	S	A	0.6848
11	V	A	1.5833
12	P	A	0.3483
13	Q	A	-0.2815
14	F	A	1.0774
15	H	A	-0.5042
16	G	A	-0.1957
17	L	A	0.5258
18	R	A	-1.0559
19	T	A	-0.0242
20	Y	A	0.7918
21	S	A	-0.1634
22	S	A	-0.7436
23	P	A	-1.0440
24	R	A	-1.8742
25	S	A	-0.6856
26	M	A	0.6439
27	A	A	0.6646
28	T	A	0.8827
29	L	A	1.7249
30	P	A	0.5090
31	S	A	-0.0432
32	L	A	-0.1655
33	R	A	-2.9214
34	R	A	-3.7401
35	R	A	-4.2035
36	R	A	-4.0996
37	S	A	-2.4049
38	Q	A	-2.2024
39	G	A	-0.9262
40	I	A	0.6459
41	R	A	-1.1224
42	C	A	0.2702
43	D	A	-0.8585
44	Y	A	1.2217
45	I	A	2.1863
46	G	A	0.7985
47	S	A	0.6998
48	S	A	1.4195
49	T	A	1.2934
50	N	A	1.4725
51	L	A	2.1633
52	I	A	1.5641
53	M	A	1.8955
54	V	A	1.9976
55	T	A	1.5678
56	T	A	2.0273
57	T	A	1.7566
58	T	A	1.7976
59	L	A	2.4605
60	M	A	0.0000
61	L	A	2.1471
62	F	A	3.0946
63	A	A	2.2891
64	G	A	0.0000
65	R	A	1.0215
66	F	A	2.2826
67	G	A	1.4307
68	L	A	2.0796
69	A	A	0.9056
70	P	A	-0.6816
71	S	A	0.0000
72	A	A	-0.9014
73	N	A	-1.9965
74	R	A	-2.3404
75	K	A	-2.5224
76	A	A	-1.0702
77	T	A	-0.7718
78	A	A	-0.1077
79	G	A	-0.0410
80	L	A	0.3940
81	K	A	-1.4006
82	L	A	-1.1823
83	E	A	-2.4550
84	A	A	-2.3340
85	R	A	-3.2753
86	E	A	-2.9827
87	S	A	-1.7188
88	G	A	-1.3288
89	L	A	-0.4057
90	Q	A	-1.3963
91	T	A	-0.6534
92	G	A	-1.0474
93	D	A	-1.0512
94	P	A	-0.7635
95	A	A	-0.3066
96	G	A	-0.3783
97	F	A	0.2977
98	T	A	0.0000
99	L	A	2.0086
100	A	A	1.4366
101	D	A	0.0000
102	T	A	1.6418
103	L	A	2.1583
104	A	A	1.1766
105	C	A	0.0000
106	G	A	1.4574
107	A	A	1.1361
108	V	A	1.8561
109	G	A	0.0000
110	H	A	1.0952
111	I	A	2.5729
112	M	A	2.1548
113	G	A	0.0000
114	V	A	2.3150
115	G	A	1.3970
116	I	A	1.4873
117	V	A	0.0000
118	L	A	0.7709
119	G	A	-0.0944
120	L	A	-0.3947
121	K	A	-1.9866
122	N	A	-1.6632
123	T	A	-1.2643
124	G	A	-1.4565
125	V	A	-0.4768
126	L	A	0.0000
127	D	A	-1.3177
128	Q	A	-0.4656
129	I	A	1.8206
130	I	A	1.7812
131	G	A	0.1762

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	0.2883	5.9097
4.5	0.257	5.9097
5.0	0.2243	5.9097
5.5	0.1984	5.9097
6.0	0.1846	5.9097
6.5	0.1851	5.9097
7.0	0.1971	5.9097
7.5	0.2154	5.9097
8.0	0.237	5.9097
8.5	0.2627	5.9097
9.0	0.2937	5.9097