Project name: 6b4aa1d77214b3a

Chain sequence(s)	A: MPLPPHPGHPGYINFSYENSHSQAINVDTRALVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQQPVPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b4aa1d77214b3a/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -4.1014
• Maximal score value: 3.0959
• Average score: -0.2208
• Total score value: -41.7381

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	1.2882
2	P	A	0.9057
3	L	A	1.3609
4	P	A	0.2203
5	P	A	-0.6018
6	H	A	-1.4542
7	P	A	-1.0013
8	G	A	-1.3794
9	H	A	-1.3637
10	P	A	-0.7249
11	G	A	-0.3620
12	Y	A	0.6154
13	I	A	2.4122
14	N	A	1.5585
15	F	A	1.9425
16	S	A	0.6040
17	Y	A	0.4816
18	E	A	-1.6934
19	N	A	-1.9073
20	S	A	-1.7380
21	H	A	-2.1734
22	S	A	-1.3801
23	Q	A	-1.1166
24	A	A	0.5629
25	I	A	1.0588
26	N	A	-0.2752
27	V	A	0.5127
28	D	A	-1.4844
29	T	A	-1.4345
30	R	A	-1.3730
31	A	A	0.4441
32	L	A	2.1323
33	V	A	2.2140
34	L	A	1.7781
35	T	A	0.8262
36	P	A	0.1597
37	L	A	1.1261
38	K	A	0.0748
39	W	A	1.1759
40	Y	A	1.3938
41	Q	A	-0.4261
42	S	A	0.2654
43	I	A	1.3051
44	R	A	-0.1351
45	P	A	-0.2982
46	P	A	-0.0725
47	Y	A	0.9427
48	P	A	0.4956
49	S	A	0.5368
50	Y	A	1.2346
51	G	A	0.1272
52	Y	A	0.5807
53	E	A	-1.1057
54	P	A	-0.5453
55	M	A	0.4203
56	G	A	-0.0139
57	G	A	0.2184
58	W	A	1.3653
59	L	A	1.0561
60	H	A	-0.5402
61	H	A	-0.8505
62	Q	A	-0.2984
63	I	A	2.1930
64	I	A	3.0959
65	P	A	2.4175
66	V	A	3.0005
67	L	A	2.0936
68	S	A	-0.0641
69	Q	A	-1.5797
70	Q	A	-2.2273
71	H	A	-2.0435
72	P	A	-1.1440
73	P	A	-0.8540
74	T	A	-0.6144
75	H	A	-0.7391
76	T	A	-0.1295
77	L	A	0.4913
78	Q	A	-0.9939
79	P	A	-1.3811
80	H	A	-1.7568
81	H	A	-1.6338
82	H	A	-0.6439
83	I	A	1.7300
84	P	A	1.6751
85	V	A	2.8756
86	V	A	2.5398
87	P	A	0.5806
88	A	A	-0.4336
89	Q	A	-1.9298
90	Q	A	-2.2075
91	Q	A	-1.7753
92	P	A	-0.7164
93	V	A	0.5254
94	P	A	-0.5942
95	Q	A	-1.3661
96	Q	A	-1.3051
97	P	A	-0.4140
98	M	A	1.1333
99	M	A	1.6562
100	P	A	1.2261
101	V	A	1.6593
102	P	A	-0.0101
103	G	A	-1.0434
104	Q	A	-1.6278
105	H	A	-1.5508
106	S	A	-0.6673
107	M	A	0.6658
108	T	A	0.5070
109	P	A	0.4719
110	I	A	1.0147
111	Q	A	-1.2456
112	H	A	-1.8940
113	H	A	-2.3752
114	Q	A	-2.3959
115	P	A	-1.4290
116	N	A	-1.2096
117	L	A	0.4468
118	P	A	-0.0386
119	P	A	-0.4215
120	P	A	-0.6779
121	A	A	-1.0886
122	Q	A	-1.7360
123	Q	A	-1.7784
124	P	A	-0.8268
125	Y	A	-0.0980
126	Q	A	-1.2649
127	P	A	-0.8901
128	Q	A	-1.2717
129	P	A	-0.5485
130	V	A	0.4605
131	Q	A	-1.0669
132	P	A	-1.1746
133	Q	A	-1.9699
134	P	A	-1.9075
135	H	A	-1.9743
136	Q	A	-1.9499
137	P	A	-0.9711
138	M	A	-0.3365
139	Q	A	-1.3946
140	P	A	-1.2789
141	Q	A	-1.4109
142	P	A	-0.8652
143	P	A	-0.1536
144	V	A	1.0098
145	H	A	-0.2502
146	P	A	-0.1535
147	M	A	0.4841
148	Q	A	-0.6565
149	P	A	0.0489
150	L	A	0.9069
151	P	A	-0.2004
152	P	A	-0.7041
153	Q	A	-1.1397
154	P	A	-0.7014
155	P	A	-0.0718
156	L	A	1.1605
157	P	A	0.8068
158	P	A	0.9970
159	M	A	2.1244
160	F	A	2.3256
161	P	A	1.0765
162	M	A	1.1677
163	Q	A	-0.2148
164	P	A	0.0509
165	L	A	1.2366
166	P	A	0.6327
167	P	A	0.8877
168	M	A	1.5145
169	L	A	1.6056
170	P	A	0.3282
171	D	A	-0.3685
172	L	A	0.9723
173	T	A	0.3285
174	L	A	1.0009
175	E	A	-0.5187
176	A	A	0.0757
177	W	A	0.7729
178	P	A	-0.3049
179	S	A	-0.8062
180	T	A	-1.4516
181	D	A	-3.0536
182	K	A	-3.3695
183	T	A	-2.9825
184	K	A	-4.1014
185	R	A	-4.0789
186	E	A	-3.8300
187	E	A	-3.0265
188	V	A	-0.6928
189	D	A	-1.5923

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	1.2723	6.684
4.5	1.2362	6.684
5.0	1.1973	6.684
5.5	1.172	6.684
6.0	1.1733	6.684
6.5	1.1956	6.684
7.0	1.2196	6.684
7.5	1.234	6.684
8.0	1.2413	6.684
8.5	1.2477	6.684
9.0	1.2572	6.684