Project name: uniprot_amelx1_s4

Chain sequence(s)	A: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78fdca7b84bbe39/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)

• Minimal score value: -4.2516
• Maximal score value: 4.6098
• Average score: 0.1528
• Total score value: 29.1777

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	1.5889
2	G	A	1.4440
3	T	A	2.1230
4	W	A	3.4310
5	I	A	3.9565
6	L	A	4.3294
7	F	A	4.6098
8	A	A	3.5331
9	C	A	3.5569
10	L	A	4.2430
11	L	A	3.7434
12	G	A	2.3852
13	A	A	2.1781
14	A	A	2.2156
15	F	A	2.7221
16	A	A	2.0838
17	M	A	1.7872
18	P	A	1.1350
19	L	A	1.2978
20	P	A	0.0858
21	P	A	-0.9488
22	H	A	-1.5644
23	P	A	-1.3884
24	G	A	-1.5195
25	H	A	-1.6352
26	P	A	-0.7156
27	G	A	0.0553
28	Y	A	1.8673
29	I	A	2.5411
30	N	A	1.2689
31	F	A	2.6362
32	S	A	1.6500
33	Y	A	1.9079
34	E	A	0.4080
35	V	A	2.2501
36	L	A	2.5212
37	T	A	1.3104
38	P	A	0.9350
39	L	A	1.1643
40	K	A	-0.1813
41	W	A	1.3953
42	Y	A	0.8865
43	Q	A	-0.8199
44	S	A	-0.0605
45	I	A	0.7688
46	R	A	-0.9827
47	P	A	-0.6728
48	P	A	-0.2651
49	Y	A	0.8193
50	P	A	0.4992
51	S	A	0.5648
52	Y	A	1.2370
53	G	A	0.1167
54	Y	A	0.5927
55	E	A	-1.1115
56	P	A	-0.4217
57	M	A	0.7825
58	G	A	-0.0143
59	G	A	0.0560
60	W	A	1.1168
61	L	A	1.2667
62	H	A	-0.2781
63	H	A	-0.4799
64	Q	A	0.0874
65	I	A	2.3178
66	I	A	3.0016
67	P	A	2.4102
68	V	A	3.0420
69	L	A	2.1040
70	S	A	-0.0113
71	Q	A	-1.5535
72	Q	A	-2.2374
73	H	A	-2.0857
74	P	A	-1.3762
75	P	A	-1.0363
76	T	A	-0.7186
77	H	A	-0.9159
78	T	A	-0.1694
79	L	A	0.5159
80	Q	A	-1.0524
81	P	A	-1.3533
82	H	A	-1.7885
83	H	A	-1.6478
84	H	A	-0.6230
85	I	A	1.7590
86	P	A	1.6928
87	V	A	2.8786
88	V	A	2.5510
89	P	A	0.5722
90	A	A	-0.2760
91	Q	A	-1.3494
92	Q	A	-1.1539
93	P	A	0.2517
94	V	A	1.8538
95	I	A	2.0108
96	P	A	0.2308
97	Q	A	-0.9774
98	Q	A	-1.2701
99	P	A	-0.4156
100	M	A	1.1205
101	M	A	1.6480
102	P	A	1.1142
103	V	A	1.6094
104	P	A	0.0197
105	G	A	-1.0242
106	Q	A	-1.5766
107	H	A	-1.5416
108	S	A	-0.6409
109	M	A	0.6825
110	T	A	0.5385
111	P	A	0.4693
112	I	A	1.0199
113	Q	A	-1.2201
114	H	A	-1.8847
115	H	A	-2.3545
116	Q	A	-2.3162
117	P	A	-1.4292
118	N	A	-1.1349
119	L	A	0.4731
120	P	A	0.0031
121	P	A	-0.4475
122	P	A	-0.6588
123	A	A	-1.0683
124	Q	A	-1.7253
125	Q	A	-1.7406
126	P	A	-0.8228
127	Y	A	-0.0911
128	Q	A	-1.2414
129	P	A	-0.8991
130	Q	A	-1.2594
131	P	A	-0.5347
132	V	A	0.4663
133	Q	A	-1.0332
134	P	A	-1.1813
135	Q	A	-1.9493
136	P	A	-1.8892
137	H	A	-1.9779
138	Q	A	-1.9183
139	P	A	-0.9683
140	M	A	-0.3382
141	Q	A	-1.3760
142	P	A	-1.2790
143	Q	A	-1.4185
144	P	A	-0.8587
145	P	A	-0.1467
146	V	A	1.0106
147	H	A	-0.2446
148	P	A	-0.1541
149	M	A	0.4716
150	Q	A	-0.6563
151	P	A	0.0522
152	L	A	0.9132
153	P	A	-0.1913
154	P	A	-0.7062
155	Q	A	-1.1540
156	P	A	-0.7076
157	P	A	-0.0641
158	L	A	1.1620
159	P	A	0.7931
160	P	A	0.9849
161	M	A	2.1113
162	F	A	2.3315
163	P	A	1.0753
164	M	A	1.1441
165	Q	A	-0.2320
166	P	A	0.0506
167	L	A	1.2329
168	P	A	0.6395
169	P	A	0.9049
170	M	A	1.5253
171	L	A	1.6231
172	P	A	0.3370
173	D	A	-0.3405
174	L	A	0.9819
175	T	A	0.3302
176	L	A	0.9887
177	E	A	-0.5000
178	A	A	0.0871
179	W	A	0.7798
180	P	A	-0.2964
181	S	A	-0.8314
182	T	A	-1.4703
183	D	A	-3.0960
184	K	A	-3.4637
185	T	A	-3.0588
186	K	A	-4.2516
187	R	A	-4.0714
188	E	A	-3.8616
189	E	A	-3.0991
190	V	A	-0.7769
191	D	A	-1.6190

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	1.867	8.9226
4.5	1.8342	8.9226
5.0	1.7978	8.9226
5.5	1.7729	8.9226
6.0	1.7742	8.9226
6.5	1.8007	8.9226
7.0	1.8337	8.9226
7.5	1.8584	8.9226
8.0	1.8751	8.9226
8.5	1.8894	8.9226
9.0	1.905	8.9226