Project name: 55c577b9b02785f

Chain sequence(s)	A: MAQAMASMAGLRGASQAVLEGSLQISGSNRLSGPTTSRVAVPKMGLNIRAQQVSAEAETSRRAMLGFVAAGLASGSFVKAVLAEARPIVVGPPPPLSGGLPGTENSDQARDGTLPYTKDRFYLQPLPPTEAAQRAKVSASEILNVKQFIDRKAWPSLQNDLRLRASYLRYDLKTVISAKPKDEKKSLQELTSKLFSSIDNLDHAAKIKSPTEAEKYYGQTVSNINEVLAKLG
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             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:03:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55c577b9b02785f/tmp/folded.pdb                (00:03:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)

• Minimal score value: -4.1671
• Maximal score value: 3.2971
• Average score: -0.6572
• Total score value: -152.4684

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	0.7891
2	A	A	0.1282
3	Q	A	-0.6016
4	A	A	0.1059
5	M	A	0.8740
6	A	A	0.6261
7	S	A	0.5748
8	M	A	1.1801
9	A	A	0.4256
10	G	A	-0.0257
11	L	A	0.4658
12	R	A	-1.4441
13	G	A	-1.2521
14	A	A	-0.7754
15	S	A	-0.6554
16	Q	A	-0.6533
17	A	A	0.5231
18	V	A	1.6695
19	L	A	1.2218
20	E	A	-0.8496
21	G	A	-0.6118
22	S	A	0.0095
23	L	A	1.2673
24	Q	A	0.3050
25	I	A	1.5947
26	S	A	0.2134
27	G	A	-0.9885
28	S	A	-1.1795
29	N	A	-2.0527
30	R	A	-1.9280
31	L	A	0.0443
32	S	A	-0.3656
33	G	A	-0.5138
34	P	A	-0.4447
35	T	A	-0.6330
36	T	A	-0.6119
37	S	A	-0.7550
38	R	A	-0.8852
39	V	A	1.2605
40	A	A	0.9105
41	V	A	1.6089
42	P	A	0.2237
43	K	A	-0.8119
44	M	A	0.3795
45	G	A	0.1408
46	L	A	1.1051
47	N	A	-0.0485
48	I	A	0.7367
49	R	A	-1.4747
50	A	A	-1.1795
51	Q	A	-1.6238
52	Q	A	-1.1443
53	V	A	0.8115
54	S	A	-0.0888
55	A	A	-0.8958
56	E	A	-2.2194
57	A	A	-1.7635
58	E	A	-2.2733
59	T	A	-1.6221
60	S	A	-1.9392
61	R	A	-2.3272
62	R	A	-2.1718
63	A	A	-0.4946
64	M	A	1.2749
65	L	A	1.9576
66	G	A	1.7053
67	F	A	3.2971
68	V	A	3.0063
69	A	A	1.4838
70	A	A	0.9051
71	G	A	0.5665
72	L	A	1.2433
73	A	A	0.4582
74	S	A	0.1230
75	G	A	0.3007
76	S	A	0.7667
77	F	A	2.0079
78	V	A	2.0587
79	K	A	0.5649
80	A	A	1.4007
81	V	A	2.0715
82	L	A	1.7300
83	A	A	0.2522
84	E	A	-1.6091
85	A	A	-1.2742
86	R	A	-1.6581
87	P	A	0.3876
88	I	A	2.7540
89	V	A	3.1608
90	V	A	2.9350
91	G	A	1.0912
92	P	A	-0.0017
93	P	A	-0.1478
94	P	A	-0.2659
95	P	A	0.1564
96	L	A	0.8299
97	S	A	0.1332
98	G	A	-0.7991
99	G	A	-0.0813
100	L	A	0.8238
101	P	A	-0.2459
102	G	A	-1.0617
103	T	A	-1.2180
104	E	A	-2.4609
105	N	A	-2.5540
106	S	A	-1.6306
107	D	A	-1.8772
108	Q	A	-1.8296
109	A	A	-1.2465
110	R	A	-2.4489
111	D	A	-2.1813
112	G	A	-1.1728
113	T	A	-0.4524
114	L	A	0.1302
115	P	A	0.0571
116	Y	A	0.8585
117	T	A	-0.3717
118	K	A	-1.7212
119	D	A	-1.7637
120	R	A	0.0000
121	F	A	1.8464
122	Y	A	1.2758
123	L	A	0.7713
124	Q	A	-0.3685
125	P	A	-0.6572
126	L	A	-0.5472
127	P	A	-0.7407
128	P	A	-1.1708
129	T	A	-1.2624
130	E	A	-2.3141
131	A	A	0.0000
132	A	A	-1.3745
133	Q	A	-2.0660
134	R	A	-1.1420
135	A	A	0.0000
136	K	A	-1.4856
137	V	A	0.1726
138	S	A	0.0000
139	A	A	0.0000
140	S	A	-0.4451
141	E	A	-0.8907
142	I	A	0.0000
143	L	A	-0.4964
144	N	A	-1.7532
145	V	A	0.0000
146	K	A	-2.6237
147	Q	A	-2.5039
148	F	A	-2.1288
149	I	A	0.0000
150	D	A	-3.5850
151	R	A	-3.3639
152	K	A	-2.8705
153	A	A	-1.6535
154	W	A	-1.4646
155	P	A	-1.2289
156	S	A	-1.2406
157	L	A	0.0000
158	Q	A	-1.9663
159	N	A	-2.0383
160	D	A	-1.6912
161	L	A	0.0000
162	R	A	-2.3744
163	L	A	-0.7952
164	R	A	-0.9215
165	A	A	-1.2975
166	S	A	-0.6701
167	Y	A	0.1512
168	L	A	0.0000
169	R	A	-1.6323
170	Y	A	-0.6414
171	D	A	0.0000
172	L	A	0.0000
173	K	A	-2.1704
174	T	A	-1.1128
175	V	A	0.0000
176	I	A	0.0000
177	S	A	-1.2827
178	A	A	-1.0968
179	K	A	-2.1247
180	P	A	-2.6572
181	K	A	-3.8613
182	D	A	-4.1550
183	E	A	-4.1053
184	K	A	-4.1671
185	K	A	-4.1582
186	S	A	-3.0674
187	L	A	0.0000
188	Q	A	-3.0459
189	E	A	-3.0604
190	L	A	-2.2761
191	T	A	0.0000
192	S	A	-1.9018
193	K	A	-2.5588
194	L	A	0.0000
195	F	A	0.0000
196	S	A	-1.6212
197	S	A	0.0000
198	I	A	0.0000
199	D	A	-2.7898
200	N	A	-2.3363
201	L	A	0.0000
202	D	A	0.0000
203	H	A	-2.1226
204	A	A	0.0000
205	A	A	0.0000
206	K	A	-1.7584
207	I	A	0.0673
208	K	A	-1.7201
209	S	A	-1.2166
210	P	A	-1.6126
211	T	A	-1.5133
212	E	A	-1.8344
213	A	A	0.0000
214	E	A	-3.2809
215	K	A	-3.0094
216	Y	A	-2.1202
217	Y	A	-1.5585
218	G	A	-1.7014
219	Q	A	-1.8834
220	T	A	0.0000
221	V	A	-0.5103
222	S	A	-1.2715
223	N	A	-1.7136
224	I	A	0.0000
225	N	A	-2.2447
226	E	A	-2.5050
227	V	A	0.0000
228	L	A	-1.3444
229	A	A	-1.3446
230	K	A	-1.7537
231	L	A	-1.1993
232	G	A	-0.8875

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	-0.459	6.2038
4.5	-0.5204	6.2038
5.0	-0.5942	6.2038
5.5	-0.6639	6.2038
6.0	-0.711	6.2038
6.5	-0.722	6.2038
7.0	-0.6974	6.2038
7.5	-0.6486	6.2038
8.0	-0.5867	6.2038
8.5	-0.5164	6.2038
9.0	-0.4391	6.2038