Project name: 69e43d65e0f9174

Chain sequence(s)	A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
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                                          (00:01:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/69e43d65e0f9174/tmp/folded.pdb                (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:33)

• Minimal score value: -3.8911
• Maximal score value: 3.2322
• Average score: -0.7121
• Total score value: -99.6872

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	1.3205
2	D	A	0.0623
3	V	A	1.8812
4	F	A	2.4119
5	M	A	1.1285
6	K	A	-0.8594
7	G	A	-0.4461
8	L	A	-0.0523
9	S	A	-1.3444
10	K	A	-2.5293
11	A	A	-1.5137
12	K	A	-2.2054
13	E	A	-2.2795
14	G	A	-1.0583
15	V	A	0.3741
16	V	A	0.0012
17	A	A	-0.9432
18	A	A	-1.0176
19	A	A	-1.3542
20	E	A	-2.8633
21	K	A	-2.9858
22	T	A	-2.3143
23	K	A	-3.1963
24	Q	A	-3.1609
25	G	A	-1.8996
26	V	A	-0.5022
27	A	A	-1.3794
28	E	A	-2.5422
29	A	A	-1.6819
30	A	A	-1.5391
31	G	A	-2.3080
32	K	A	-2.8931
33	T	A	-1.7893
34	K	A	-2.0543
35	E	A	-1.6690
36	G	A	0.1336
37	V	A	1.8167
38	L	A	1.9410
39	Y	A	1.9986
40	V	A	1.9923
41	G	A	0.7402
42	S	A	-0.1595
43	K	A	-0.9217
44	T	A	-0.8111
45	K	A	-1.8405
46	E	A	-1.9051
47	G	A	-0.9152
48	V	A	1.1888
49	V	A	1.5803
50	H	A	0.2925
51	G	A	1.0732
52	V	A	2.4013
53	A	A	0.9676
54	T	A	0.1900
55	V	A	0.7352
56	A	A	-1.0369
57	E	A	-2.9420
58	K	A	-3.0873
59	T	A	-2.4517
60	K	A	-3.3513
61	E	A	-3.7439
62	Q	A	-2.6064
63	V	A	-0.4091
64	T	A	-1.0082
65	N	A	-0.8993
66	V	A	1.2953
67	G	A	1.1343
68	G	A	1.0543
69	A	A	1.7823
70	V	A	3.0737
71	V	A	3.2322
72	T	A	2.0948
73	G	A	2.0733
74	V	A	2.9763
75	T	A	1.4739
76	A	A	1.0806
77	V	A	1.6004
78	A	A	0.4082
79	Q	A	-1.0910
80	K	A	-1.6546
81	T	A	-0.6056
82	V	A	0.2423
83	E	A	-1.6697
84	G	A	-0.7560
85	A	A	0.1366
86	G	A	0.2379
87	S	A	0.5067
88	I	A	2.1191
89	A	A	1.3555
90	A	A	1.2027
91	A	A	1.1051
92	T	A	1.1041
93	G	A	0.7969
94	F	A	1.9827
95	V	A	0.8300
96	K	A	-1.9492
97	K	A	-2.7376
98	D	A	-3.1176
99	Q	A	-2.3373
100	L	A	-0.7941
101	G	A	-1.8826
102	K	A	-3.0844
103	N	A	-3.4631
104	E	A	-3.8911
105	E	A	-3.3934
106	G	A	-2.0369
107	A	A	-0.9701
108	P	A	-1.4122
109	Q	A	-2.1349
110	E	A	-2.1030
111	G	A	-0.4677
112	I	A	1.1786
113	L	A	0.9050
114	E	A	-1.0839
115	D	A	-1.2450
116	M	A	-0.0143
117	P	A	-0.2080
118	V	A	0.3363
119	D	A	-2.0991
120	P	A	-2.2364
121	D	A	-3.3487
122	N	A	-3.1039
123	E	A	-3.0284
124	A	A	-1.2657
125	Y	A	0.0104
126	E	A	-0.9978
127	M	A	0.1289
128	P	A	-0.8928
129	S	A	-1.8091
130	E	A	-2.6298
131	E	A	-2.8636
132	G	A	-1.8001
133	Y	A	-0.5360
134	Q	A	-1.6930
135	D	A	-1.9772
136	Y	A	-0.8740
137	E	A	-2.4316
138	P	A	-1.8663
139	E	A	-2.2210
140	A	A	-1.1275

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	-0.1866	4.489
4.5	-0.3345	4.3617
5.0	-0.5206	4.2363
5.5	-0.705	4.2445
6.0	-0.8414	4.3464
6.5	-0.8945	4.502
7.0	-0.8598	4.6899
7.5	-0.7627	4.8912
8.0	-0.632	5.0969
8.5	-0.4827	5.3031
9.0	-0.3195	5.5065