Project name: AB02-PrD

Chain sequence(s)	A: QQKQTVQMRAQMPAFPLPYAQLQAMPAAGGVLYQPSGPASFPSTFSPAGSVEGSPMHGVYMSQPAPAAGPYPSMPSTAADPSMVSAYMYPAGATGAQAAPQAQAGPTASPAYSSYQPTPTAGYQNVASQAPQSLPAISQPPQSSTMGYMGSQSVSMGYQPYNMQNLMTTLPSQDASLPPQQPYIAGQQPMYQQMAPSGGPPQQQPPVAQQPQAQGPPAQGS
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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fbfd5109ce78c5/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -2.9723
• Maximal score value: 2.616
• Average score: -0.1361
• Total score value: -30.0714

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	Q	A	-2.3613
2	Q	A	-2.9325
3	K	A	-2.9723
4	Q	A	-2.1869
5	T	A	-0.6012
6	V	A	0.6715
7	Q	A	-0.5184
8	M	A	-0.0836
9	R	A	-1.6253
10	A	A	-1.0031
11	Q	A	-1.0886
12	M	A	0.4043
13	P	A	0.4830
14	A	A	1.0830
15	F	A	2.2145
16	P	A	1.3608
17	L	A	1.7189
18	P	A	1.0334
19	Y	A	1.3644
20	A	A	0.3406
21	Q	A	-0.1468
22	L	A	0.9717
23	Q	A	-0.3058
24	A	A	0.0559
25	M	A	0.8214
26	P	A	0.1871
27	A	A	0.2786
28	A	A	0.0391
29	G	A	-0.0616
30	G	A	0.7791
31	V	A	2.4181
32	L	A	2.4872
33	Y	A	1.8151
34	Q	A	-0.1193
35	P	A	-0.5556
36	S	A	-0.7890
37	G	A	-0.9407
38	P	A	-0.3032
39	A	A	0.1802
40	S	A	0.5353
41	F	A	1.8390
42	P	A	0.7883
43	S	A	0.6097
44	T	A	0.9124
45	F	A	1.8177
46	S	A	0.4565
47	P	A	0.1380
48	A	A	-0.1992
49	G	A	-0.6554
50	S	A	-0.6780
51	V	A	-0.3927
52	E	A	-1.8658
53	G	A	-1.2371
54	S	A	-0.5927
55	P	A	-0.1350
56	M	A	1.0691
57	H	A	0.3797
58	G	A	0.3900
59	V	A	1.7615
60	Y	A	1.9026
61	M	A	1.4308
62	S	A	0.2743
63	Q	A	-0.5546
64	P	A	-0.6125
65	A	A	-0.4055
66	P	A	-0.5105
67	A	A	-0.2165
68	A	A	-0.0594
69	G	A	-0.2504
70	P	A	0.0896
71	Y	A	1.0308
72	P	A	0.4048
73	S	A	0.3860
74	M	A	0.8661
75	P	A	0.0496
76	S	A	-0.0955
77	T	A	-0.3169
78	A	A	-0.5873
79	A	A	-0.6196
80	D	A	-1.4827
81	P	A	-0.5178
82	S	A	-0.0523
83	M	A	1.1616
84	V	A	2.1497
85	S	A	1.6973
86	A	A	1.8478
87	Y	A	2.6160
88	M	A	2.4924
89	Y	A	1.9709
90	P	A	0.7516
91	A	A	0.1717
92	G	A	-0.2990
93	A	A	-0.3192
94	T	A	-0.4678
95	G	A	-0.7584
96	A	A	-0.7536
97	Q	A	-1.2849
98	A	A	-0.7308
99	A	A	-0.5848
100	P	A	-1.0977
101	Q	A	-1.5886
102	A	A	-1.2041
103	Q	A	-1.6530
104	A	A	-0.9422
105	G	A	-0.8889
106	P	A	-0.6411
107	T	A	-0.3732
108	A	A	-0.2706
109	S	A	-0.1457
110	P	A	-0.0072
111	A	A	0.4352
112	Y	A	1.2672
113	S	A	0.5047
114	S	A	0.3185
115	Y	A	0.6765
116	Q	A	-0.8028
117	P	A	-0.5608
118	T	A	-0.4559
119	P	A	-0.4606
120	T	A	-0.1138
121	A	A	-0.1422
122	G	A	-0.3889
123	Y	A	0.4043
124	Q	A	-0.8357
125	N	A	-0.8510
126	V	A	0.7458
127	A	A	-0.0697
128	S	A	-0.6223
129	Q	A	-1.2883
130	A	A	-1.0672
131	P	A	-0.9610
132	Q	A	-1.2771
133	S	A	-0.1655
134	L	A	1.3104
135	P	A	0.8088
136	A	A	1.0677
137	I	A	1.7704
138	S	A	0.0658
139	Q	A	-1.1290
140	P	A	-1.0702
141	P	A	-1.3898
142	Q	A	-1.7278
143	S	A	-0.8857
144	S	A	-0.4907
145	T	A	0.0688
146	M	A	0.9952
147	G	A	0.8717
148	Y	A	1.7053
149	M	A	1.1774
150	G	A	-0.0813
151	S	A	-0.6579
152	Q	A	-0.9091
153	S	A	0.0201
154	V	A	1.4211
155	S	A	0.9624
156	M	A	1.3645
157	G	A	0.5014
158	Y	A	0.8703
159	Q	A	-0.4884
160	P	A	-0.1270
161	Y	A	0.4578
162	N	A	-0.9757
163	M	A	0.2209
164	Q	A	-1.0723
165	N	A	-0.9472
166	L	A	0.9035
167	M	A	1.2639
168	T	A	0.4785
169	T	A	0.8503
170	L	A	1.5439
171	P	A	-0.0730
172	S	A	-1.0557
173	Q	A	-1.9980
174	D	A	-2.2872
175	A	A	-0.8707
176	S	A	-0.1962
177	L	A	0.8214
178	P	A	-0.1432
179	P	A	-0.9362
180	Q	A	-1.5602
181	Q	A	-1.3766
182	P	A	0.0052
183	Y	A	1.4065
184	I	A	1.9170
185	A	A	0.6538
186	G	A	-0.6142
187	Q	A	-1.2181
188	Q	A	-1.3395
189	P	A	-0.3315
190	M	A	0.5281
191	Y	A	0.7842
192	Q	A	-0.5468
193	Q	A	-0.7220
194	M	A	0.2316
195	A	A	-0.4410
196	P	A	-0.4395
197	S	A	-0.5377
198	G	A	-0.9480
199	G	A	-1.1760
200	P	A	-1.2086
201	P	A	-1.6309
202	Q	A	-2.4168
203	Q	A	-2.5796
204	Q	A	-2.0684
205	P	A	-0.9768
206	P	A	-0.1522
207	V	A	0.9305
208	A	A	-0.1295
209	Q	A	-1.5309
210	Q	A	-1.9597
211	P	A	-1.8830
212	Q	A	-2.1636
213	A	A	-1.4877
214	Q	A	-1.8249
215	G	A	-1.2816
216	P	A	-0.9921
217	P	A	-0.9795
218	A	A	-0.9130
219	Q	A	-1.5507
220	G	A	-1.1708
221	S	A	-0.7308

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	1.2611	6.7151
4.5	1.2498	6.7151
5.0	1.2363	6.7151
5.5	1.2225	6.7151
6.0	1.2101	6.7151
6.5	1.1996	6.7151
7.0	1.1909	6.7151
7.5	1.1841	6.7151
8.0	1.1794	6.7151
8.5	1.1768	6.7151
9.0	1.1758	6.7151