Project name: AB07-PrD

Chain sequence(s)	A: GGANHGGYMNAGAGYGSYGYGGNSATAGYSQFYSNGGHSGNASGGGGGGGGGSSGYGSYYQGDNYNSPVPPKHAGKKQPHGGQQKPSYGSGYQSHQGQQQSYNQSPYSNYGPPQGKQKGYNHGQGSYSYSNSYNSPGGGGGSDYNYESKFNYSGSGGRSGGNSYGSGGASYNPGSHGGYGGGSGGGSSYQGKQGGYSQSNYNSPGSGQNYSGPPSSYQSSQGGYGRNADHSMNYQYR
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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7f2a192e1235356/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.4387
• Maximal score value: 1.8726
• Average score: -0.891
• Total score value: -211.1638

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	G	A	-0.8224
2	G	A	-1.1160
3	A	A	-1.2240
4	N	A	-2.0895
5	H	A	-1.8329
6	G	A	-1.0507
7	G	A	-0.3533
8	Y	A	1.0142
9	M	A	0.8410
10	N	A	-0.5567
11	A	A	-0.3490
12	G	A	-0.6133
13	A	A	-0.2410
14	G	A	-0.0914
15	Y	A	0.9432
16	G	A	0.2426
17	S	A	0.5186
18	Y	A	1.3348
19	G	A	0.4858
20	Y	A	0.9137
21	G	A	-0.3359
22	G	A	-1.0622
23	N	A	-1.5451
24	S	A	-1.0174
25	A	A	-0.5263
26	T	A	-0.2101
27	A	A	0.0347
28	G	A	-0.0033
29	Y	A	0.8992
30	S	A	0.5033
31	Q	A	0.3422
32	F	A	1.8726
33	Y	A	1.3258
34	S	A	0.0477
35	N	A	-1.2044
36	G	A	-1.5317
37	G	A	-1.7347
38	H	A	-1.9810
39	S	A	-1.4762
40	G	A	-1.6116
41	N	A	-1.7871
42	A	A	-1.0215
43	S	A	-0.9263
44	G	A	-1.0377
45	G	A	-1.0575
46	G	A	-1.1192
47	G	A	-1.1276
48	G	A	-1.1358
49	G	A	-1.1372
50	G	A	-1.1401
51	G	A	-1.0737
52	G	A	-1.0093
53	S	A	-0.6393
54	S	A	-0.3816
55	G	A	-0.2331
56	Y	A	0.8834
57	G	A	0.4507
58	S	A	0.7326
59	Y	A	1.4652
60	Y	A	0.8456
61	Q	A	-0.9672
62	G	A	-1.4083
63	D	A	-2.5348
64	N	A	-2.1401
65	Y	A	-0.5668
66	N	A	-1.1092
67	S	A	-0.2847
68	P	A	0.2398
69	V	A	0.9856
70	P	A	-0.1808
71	P	A	-1.0518
72	K	A	-2.1610
73	H	A	-2.2781
74	A	A	-1.8581
75	G	A	-2.4276
76	K	A	-3.2564
77	K	A	-3.4387
78	Q	A	-3.0128
79	P	A	-2.1724
80	H	A	-2.1309
81	G	A	-1.7996
82	G	A	-1.8377
83	Q	A	-2.6721
84	Q	A	-2.8669
85	K	A	-2.6001
86	P	A	-1.3579
87	S	A	-0.4302
88	Y	A	0.6817
89	G	A	-0.1196
90	S	A	-0.1116
91	G	A	-0.3561
92	Y	A	0.4146
93	Q	A	-1.1422
94	S	A	-1.4501
95	H	A	-2.1871
96	Q	A	-2.5436
97	G	A	-2.2793
98	Q	A	-2.8078
99	Q	A	-2.5347
100	Q	A	-2.0376
101	S	A	-1.0690
102	Y	A	-0.2755
103	N	A	-1.4869
104	Q	A	-1.5096
105	S	A	-0.8078
106	P	A	-0.3367
107	Y	A	0.6254
108	S	A	-0.0236
109	N	A	-0.5722
110	Y	A	0.3381
111	G	A	-0.4558
112	P	A	-0.6965
113	P	A	-1.2774
114	Q	A	-2.2389
115	G	A	-2.5322
116	K	A	-3.3402
117	Q	A	-3.1204
118	K	A	-2.8384
119	G	A	-1.7363
120	Y	A	-0.5216
121	N	A	-1.7655
122	H	A	-1.9235
123	G	A	-1.9131
124	Q	A	-1.9757
125	G	A	-1.0834
126	S	A	-0.0779
127	Y	A	1.1763
128	S	A	0.7214
129	Y	A	1.0442
130	S	A	0.0290
131	N	A	-0.8725
132	S	A	-0.4835
133	Y	A	0.0841
134	N	A	-1.0888
135	S	A	-0.7908
136	P	A	-0.8964
137	G	A	-1.1533
138	G	A	-1.1656
139	G	A	-1.1931
140	G	A	-1.2706
141	G	A	-1.2822
142	S	A	-1.2988
143	D	A	-1.6419
144	Y	A	-0.1623
145	N	A	-1.1410
146	Y	A	-0.3261
147	E	A	-1.6884
148	S	A	-1.1756
149	K	A	-1.3791
150	F	A	0.5496
151	N	A	-0.3558
152	Y	A	0.7530
153	S	A	-0.0373
154	G	A	-0.5315
155	S	A	-0.6444
156	G	A	-1.3212
157	G	A	-1.7699
158	R	A	-2.3888
159	S	A	-1.5724
160	G	A	-1.5003
161	G	A	-1.4616
162	N	A	-1.4726
163	S	A	-0.4357
164	Y	A	0.5592
165	G	A	-0.1706
166	S	A	-0.5086
167	G	A	-0.7886
168	G	A	-0.8354
169	A	A	-0.1750
170	S	A	0.0478
171	Y	A	0.4879
172	N	A	-0.9128
173	P	A	-0.9460
174	G	A	-1.1047
175	S	A	-1.1032
176	H	A	-1.5682
177	G	A	-1.0727
178	G	A	-0.3765
179	Y	A	0.6373
180	G	A	-0.3140
181	G	A	-0.7413
182	G	A	-1.0648
183	S	A	-0.9446
184	G	A	-1.0503
185	G	A	-1.0957
186	G	A	-0.8438
187	S	A	-0.5038
188	S	A	-0.2458
189	Y	A	0.1636
190	Q	A	-1.4812
191	G	A	-1.8965
192	K	A	-2.8440
193	Q	A	-2.4854
194	G	A	-1.3542
195	G	A	-0.7264
196	Y	A	0.3649
197	S	A	-0.5680
198	Q	A	-1.2826
199	S	A	-1.0876
200	N	A	-1.4735
201	Y	A	-0.2410
202	N	A	-1.2514
203	S	A	-0.8962
204	P	A	-0.8731
205	G	A	-1.2084
206	S	A	-1.2226
207	G	A	-1.5119
208	Q	A	-1.8093
209	N	A	-1.4821
210	Y	A	0.0473
211	S	A	-0.3552
212	G	A	-0.4473
213	P	A	-0.5131
214	P	A	-0.4878
215	S	A	-0.3801
216	S	A	-0.1197
217	Y	A	0.4401
218	Q	A	-0.9545
219	S	A	-0.9300
220	S	A	-1.2187
221	Q	A	-1.7217
222	G	A	-1.1014
223	G	A	-0.7262
224	Y	A	-0.0394
225	G	A	-1.2649
226	R	A	-2.6260
227	N	A	-2.7990
228	A	A	-2.3306
229	D	A	-2.8087
230	H	A	-2.0112
231	S	A	-0.8987
232	M	A	0.0328
233	N	A	-0.4934
234	Y	A	0.5236
235	Q	A	-0.6086
236	Y	A	0.0465
237	R	A	-1.3559

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	-0.5201	3.864
4.5	-0.5342	3.864
5.0	-0.5452	3.864
5.5	-0.5453	3.864
6.0	-0.5273	3.864
6.5	-0.4941	3.864
7.0	-0.4573	3.8639
7.5	-0.424	3.8637
8.0	-0.3936	3.8632
8.5	-0.3635	3.8616
9.0	-0.3327	3.8564