Project name: 1b03716f4e1b00e

Chain sequence(s)	A: MATKSTSKPLLLSFLMMSYLISTFHVITVAEGRTLQFTKMATDHSGAGNLMDCWNAGLELKSCTDEIVKFFLSQTGTSEPPVKGGIDKDCCGAIGLVVKDCWSVMFTSLGLTTMEGNNLREYCEFQAEKSELSPSPAPETLALSPVEITYPGLDY
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.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b03716f4e1b00e/tmp/folded.pdb                (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)

• Minimal score value: -3.1202
• Maximal score value: 4.0288
• Average score: -0.1127
• Total score value: -17.476

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	0.8296
2	A	A	-0.0090
3	T	A	-0.6647
4	K	A	-1.7225
5	S	A	-1.2731
6	T	A	-0.9075
7	S	A	-0.4745
8	K	A	-0.6662
9	P	A	0.6192
10	L	A	2.2721
11	L	A	2.7910
12	L	A	2.7750
13	S	A	2.7721
14	F	A	4.0176
15	L	A	4.0288
16	M	A	3.5019
17	M	A	3.0848
18	S	A	2.7763
19	Y	A	3.0289
20	L	A	2.9691
21	I	A	2.9763
22	S	A	2.1447
23	T	A	2.7592
24	F	A	3.5657
25	H	A	2.0991
26	V	A	3.0865
27	I	A	2.8122
28	T	A	1.3507
29	V	A	2.0492
30	A	A	0.9671
31	E	A	-0.7064
32	G	A	-0.1363
33	R	A	-0.3003
34	T	A	-0.2647
35	L	A	0.2953
36	Q	A	-0.6440
37	F	A	-0.3209
38	T	A	-0.7191
39	K	A	-1.7732
40	M	A	-1.4134
41	A	A	-1.3901
42	T	A	-1.8533
43	D	A	-2.6306
44	H	A	-2.4284
45	S	A	-1.4766
46	G	A	-1.5303
47	A	A	-1.5989
48	G	A	-1.7227
49	N	A	-1.5485
50	L	A	-0.4997
51	M	A	-0.2738
52	D	A	-1.6460
53	C	A	0.0000
54	W	A	-0.0789
55	N	A	-1.1256
56	A	A	0.0000
57	G	A	0.0095
58	L	A	-0.2812
59	E	A	-1.9854
60	L	A	-1.3269
61	K	A	-2.1935
62	S	A	-1.6398
63	C	A	0.0000
64	T	A	-1.3390
65	D	A	-1.8143
66	E	A	-0.9513
67	I	A	0.6403
68	V	A	1.4842
69	K	A	0.1134
70	F	A	1.0620
71	F	A	2.3843
72	L	A	1.0863
73	S	A	-0.2327
74	Q	A	-0.5025
75	T	A	-0.0838
76	G	A	-0.8162
77	T	A	-0.6106
78	S	A	-1.0113
79	E	A	-2.0038
80	P	A	-1.6006
81	P	A	-1.3507
82	V	A	-0.8594
83	K	A	-1.7813
84	G	A	-0.9112
85	G	A	-1.0234
86	I	A	-0.9397
87	D	A	-2.7302
88	K	A	-3.0971
89	D	A	-3.1202
90	C	A	0.0000
91	C	A	-0.8107
92	G	A	-1.3230
93	A	A	0.0000
94	I	A	0.4019
95	G	A	0.1281
96	L	A	0.0133
97	V	A	0.4253
98	V	A	1.0064
99	K	A	-1.2976
100	D	A	-1.8613
101	C	A	0.0000
102	W	A	0.2064
103	S	A	-0.0403
104	V	A	0.0000
105	M	A	0.0000
106	F	A	0.9465
107	T	A	0.5030
108	S	A	0.7072
109	L	A	1.4755
110	G	A	0.2437
111	L	A	0.6239
112	T	A	0.0732
113	T	A	0.1210
114	M	A	0.1557
115	E	A	-0.9493
116	G	A	0.0000
117	N	A	-1.2669
118	N	A	-1.8342
119	L	A	-0.4161
120	R	A	-2.1333
121	E	A	-2.1887
122	Y	A	0.0169
123	C	A	-0.9158
124	E	A	-2.3288
125	F	A	-0.5159
126	Q	A	-1.9113
127	A	A	-2.1061
128	E	A	-3.0453
129	K	A	-2.7929
130	S	A	-2.2678
131	E	A	-2.6229
132	L	A	-0.7898
133	S	A	-0.9559
134	P	A	-0.5605
135	S	A	-0.5294
136	P	A	-0.4846
137	A	A	-0.6870
138	P	A	-1.0370
139	E	A	-1.5705
140	T	A	-0.0772
141	L	A	1.4725
142	A	A	1.2704
143	L	A	2.1191
144	S	A	0.8707
145	P	A	0.6188
146	V	A	1.5414
147	E	A	0.0780
148	I	A	1.9410
149	T	A	1.1291
150	Y	A	1.6106
151	P	A	0.5335
152	G	A	0.1029
153	L	A	0.9230
154	D	A	-0.5596
155	Y	A	0.7976

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	0.7591	6.3531
4.5	0.6685	6.356
5.0	0.5469	6.3641
5.5	0.4167	6.3829
6.0	0.3038	6.4155
6.5	0.2282	6.4586
7.0	0.1979	6.5067
7.5	0.2049	6.5565
8.0	0.2345	6.6068
8.5	0.2779	6.6566
9.0	0.3341	6.7044