Project name: 97a1c2e74a4f2bc

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEKSHSQAINTDRTALVLTPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:04:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/97a1c2e74a4f2bc/tmp/folded.pdb                (00:04:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:50)

• Minimal score value: -4.3166
• Maximal score value: 3.0793
• Average score: -0.211
• Total score value: -40.9375

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	1.2908
2	P	A	0.9065
3	L	A	1.3639
4	P	A	0.2159
5	P	A	-0.5682
6	H	A	-1.4320
7	P	A	-1.1347
8	G	A	-1.3462
9	H	A	-1.3079
10	P	A	-0.7357
11	G	A	-0.4012
12	Y	A	0.4001
13	I	A	1.8279
14	N	A	0.6616
15	F	A	1.4652
16	S	A	0.1901
17	Y	A	-0.0217
18	E	A	-2.0465
19	K	A	-2.4450
20	S	A	-1.9864
21	H	A	-2.2790
22	S	A	-1.3853
23	Q	A	-1.3710
24	A	A	0.4096
25	I	A	0.9673
26	N	A	-1.1655
27	T	A	-1.2072
28	D	A	-2.7999
29	R	A	-2.8109
30	T	A	-0.9668
31	A	A	0.7068
32	L	A	2.5543
33	V	A	2.8970
34	L	A	2.4418
35	T	A	1.2995
36	P	A	0.8495
37	L	A	1.7110
38	K	A	1.0278
39	W	A	2.0601
40	Y	A	2.0307
41	Q	A	0.3853
42	S	A	0.3478
43	M	A	1.3353
44	I	A	0.9070
45	R	A	-1.1186
46	Q	A	-1.2033
47	P	A	-0.5051
48	Y	A	0.5491
49	P	A	0.4446
50	S	A	0.7334
51	Y	A	1.2166
52	G	A	0.1432
53	Y	A	0.6358
54	E	A	-1.0611
55	P	A	-0.5328
56	M	A	0.7299
57	G	A	-0.0603
58	G	A	0.0507
59	W	A	1.3384
60	L	A	1.0595
61	H	A	-0.6149
62	H	A	-0.5953
63	Q	A	-0.1312
64	I	A	2.1628
65	I	A	3.0793
66	P	A	2.3853
67	V	A	3.0201
68	L	A	2.0199
69	S	A	-0.0300
70	Q	A	-1.5160
71	Q	A	-2.2272
72	H	A	-2.0967
73	P	A	-1.4252
74	P	A	-1.0783
75	S	A	-1.0080
76	H	A	-0.8866
77	T	A	-0.1647
78	L	A	0.4840
79	Q	A	-0.7057
80	P	A	-1.3354
81	H	A	-1.7938
82	H	A	-1.6731
83	H	A	-0.8526
84	L	A	1.2367
85	P	A	1.3928
86	V	A	2.7462
87	V	A	2.4531
88	P	A	0.7008
89	A	A	-0.3653
90	Q	A	-1.4182
91	Q	A	-1.4416
92	P	A	-0.2634
93	V	A	0.9510
94	A	A	0.1278
95	P	A	-0.7556
96	Q	A	-1.5473
97	Q	A	-1.5549
98	P	A	-0.4134
99	M	A	1.1409
100	M	A	1.6529
101	P	A	1.2158
102	V	A	1.6910
103	P	A	0.0570
104	G	A	-0.9397
105	H	A	-1.4499
106	H	A	-1.4497
107	S	A	-0.5683
108	M	A	0.4372
109	T	A	-0.0380
110	P	A	-0.5315
111	T	A	-1.0517
112	Q	A	-2.2275
113	H	A	-2.4704
114	H	A	-2.6250
115	Q	A	-2.3033
116	P	A	-1.3173
117	N	A	-0.9611
118	I	A	0.9646
119	P	A	0.1944
120	P	A	-0.2701
121	S	A	-0.4975
122	A	A	-1.0118
123	Q	A	-1.6817
124	Q	A	-1.5330
125	P	A	-0.6421
126	F	A	0.3726
127	Q	A	-0.8419
128	Q	A	-1.0381
129	P	A	-0.3343
130	F	A	0.4857
131	Q	A	-0.9558
132	P	A	-0.5921
133	Q	A	-0.7716
134	A	A	0.0967
135	I	A	1.2512
136	P	A	0.0811
137	P	A	-0.6193
138	Q	A	-1.6297
139	S	A	-1.7883
140	H	A	-1.9796
141	Q	A	-1.9398
142	P	A	-0.9875
143	M	A	-0.3674
144	Q	A	-1.3947
145	P	A	-1.2759
146	Q	A	-1.4250
147	S	A	-0.8899
148	P	A	-0.2475
149	L	A	0.7936
150	H	A	-0.3392
151	P	A	-0.2037
152	M	A	0.4565
153	Q	A	-0.6076
154	P	A	0.1295
155	L	A	1.0597
156	A	A	0.1249
157	P	A	-0.5518
158	Q	A	-1.0560
159	P	A	-0.6605
160	P	A	-0.0575
161	L	A	1.2470
162	P	A	0.9276
163	P	A	1.3805
164	L	A	2.6091
165	F	A	2.6224
166	S	A	1.1300
167	M	A	1.2552
168	Q	A	-0.2226
169	P	A	0.0759
170	L	A	1.3983
171	S	A	0.9267
172	P	A	1.3750
173	I	A	2.4735
174	L	A	2.0444
175	P	A	0.4997
176	E	A	-0.2637
177	L	A	0.8334
178	P	A	0.2001
179	L	A	0.8537
180	E	A	-0.5639
181	A	A	0.0838
182	W	A	0.8377
183	P	A	-0.1939
184	A	A	-0.5507
185	T	A	-1.3048
186	D	A	-3.2617
187	K	A	-3.7892
188	T	A	-3.4100
189	K	A	-4.1608
190	R	A	-4.3166
191	E	A	-4.0932
192	E	A	-3.1221
193	V	A	-0.9833
194	D	A	-1.6831

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	1.1092	5.6591
4.5	1.0756	5.6591
5.0	1.0378	5.6591
5.5	1.0119	5.6591
6.0	1.0132	5.6591
6.5	1.0401	5.6591
7.0	1.0742	5.6591
7.5	1.1019	5.6591
8.0	1.1239	5.6591
8.5	1.1448	5.6591
9.0	1.1671	5.6591