Project name: AB19-PrD

Chain sequence(s)	A: SQYGAMGAGQSFNSQFLQHGGPRGPSVPAGMNPTGIGGVMGPSGLSPLAMNPTRAAGMTPLYAGQRLPQHGYPGPPQAQPLPRQGVKRTYSEVYPGQQYLQGGQYAPSTAQFAPSPGQPPAPSPSYPGHRLPLQQGMTQSLSVPGPTGLHYKPTEQFNGQGASFNGGSVSYSQPGLSGPTRSIPGYPSSPLPGNPTPPMTPSSSVPYMSPNQ
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2b9402ed9b7b5bd/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.4947
• Maximal score value: 2.1481
• Average score: -0.2494
• Total score value: -52.8694

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	S	A	-0.5136
2	Q	A	-0.7859
3	Y	A	0.6165
4	G	A	0.0749
5	A	A	0.4207
6	M	A	0.8705
7	G	A	-0.2817
8	A	A	-0.4795
9	G	A	-0.8096
10	Q	A	-1.2784
11	S	A	-0.5778
12	F	A	0.7650
13	N	A	-0.3267
14	S	A	-0.2122
15	Q	A	-0.2562
16	F	A	1.4303
17	L	A	0.8839
18	Q	A	-0.8851
19	H	A	-1.2263
20	G	A	-1.6703
21	G	A	-1.6317
22	P	A	-1.7719
23	R	A	-2.4947
24	G	A	-1.4097
25	P	A	-0.6248
26	S	A	0.0185
27	V	A	1.4975
28	P	A	0.5870
29	A	A	0.2087
30	G	A	-0.0732
31	M	A	0.2859
32	N	A	-1.1033
33	P	A	-0.4359
34	T	A	-0.2722
35	G	A	0.0658
36	I	A	1.5926
37	G	A	0.6379
38	G	A	0.8471
39	V	A	2.1247
40	M	A	1.4849
41	G	A	0.1863
42	P	A	-0.2300
43	S	A	-0.2235
44	G	A	-0.0109
45	L	A	1.2719
46	S	A	0.7064
47	P	A	0.8973
48	L	A	1.7300
49	A	A	0.8276
50	M	A	0.7645
51	N	A	-0.9615
52	P	A	-1.1054
53	T	A	-1.2826
54	R	A	-2.1475
55	A	A	-0.8539
56	A	A	-0.4264
57	G	A	-0.1484
58	M	A	0.9561
59	T	A	0.8539
60	P	A	1.0631
61	L	A	2.1481
62	Y	A	1.6019
63	A	A	0.2883
64	G	A	-0.7746
65	Q	A	-1.6249
66	R	A	-2.0437
67	L	A	-0.3285
68	P	A	-1.0852
69	Q	A	-1.6167
70	H	A	-1.3429
71	G	A	-0.8502
72	Y	A	0.3670
73	P	A	-0.2138
74	G	A	-0.6656
75	P	A	-0.8097
76	P	A	-1.2879
77	Q	A	-1.8042
78	A	A	-1.0517
79	Q	A	-1.2565
80	P	A	-0.5804
81	L	A	0.2689
82	P	A	-1.0307
83	R	A	-2.0091
84	Q	A	-1.9349
85	G	A	-1.5515
86	V	A	-0.4417
87	K	A	-1.8729
88	R	A	-1.8908
89	T	A	-0.8738
90	Y	A	0.0894
91	S	A	-0.0694
92	E	A	-0.3377
93	V	A	1.4962
94	Y	A	1.1853
95	P	A	-0.0433
96	G	A	-0.7255
97	Q	A	-1.3027
98	Q	A	-1.0108
99	Y	A	0.6443
100	L	A	0.7478
101	Q	A	-0.6930
102	G	A	-0.7972
103	G	A	-0.8227
104	Q	A	-0.8741
105	Y	A	0.4880
106	A	A	0.1278
107	P	A	-0.1269
108	S	A	-0.3100
109	T	A	-0.3134
110	A	A	-0.1134
111	Q	A	-0.2874
112	F	A	1.2911
113	A	A	0.4597
114	P	A	-0.0847
115	S	A	-0.4726
116	P	A	-0.9716
117	G	A	-1.3736
118	Q	A	-1.7026
119	P	A	-1.1277
120	P	A	-0.8162
121	A	A	-0.5166
122	P	A	-0.5181
123	S	A	-0.3646
124	P	A	-0.1931
125	S	A	0.0784
126	Y	A	0.7320
127	P	A	-0.4204
128	G	A	-1.0647
129	H	A	-1.6246
130	R	A	-1.5514
131	L	A	0.4751
132	P	A	0.1419
133	L	A	0.5781
134	Q	A	-0.9089
135	Q	A	-1.3473
136	G	A	-0.7916
137	M	A	-0.0248
138	T	A	-0.2858
139	Q	A	-0.7303
140	S	A	0.2044
141	L	A	1.4516
142	S	A	1.0679
143	V	A	1.7795
144	P	A	0.4226
145	G	A	-0.3630
146	P	A	-0.3557
147	T	A	-0.3243
148	G	A	0.0447
149	L	A	0.9688
150	H	A	-0.2303
151	Y	A	0.3037
152	K	A	-1.5359
153	P	A	-1.5900
154	T	A	-1.4048
155	E	A	-2.3775
156	Q	A	-1.6420
157	F	A	-0.0856
158	N	A	-1.5544
159	G	A	-1.3801
160	Q	A	-1.7549
161	G	A	-1.1116
162	A	A	-0.2937
163	S	A	0.0783
164	F	A	1.1456
165	N	A	-0.7453
166	G	A	-0.5831
167	G	A	-0.4499
168	S	A	0.2729
169	V	A	1.9400
170	S	A	0.9555
171	Y	A	1.1999
172	S	A	-0.1193
173	Q	A	-0.9630
174	P	A	-0.5797
175	G	A	-0.3451
176	L	A	0.7755
177	S	A	0.0543
178	G	A	-0.5428
179	P	A	-0.8904
180	T	A	-0.9548
181	R	A	-1.7508
182	S	A	-0.4417
183	I	A	0.8420
184	P	A	0.2269
185	G	A	0.3024
186	Y	A	1.1299
187	P	A	0.2045
188	S	A	0.1668
189	S	A	0.0774
190	P	A	-0.1915
191	L	A	0.7000
192	P	A	-0.2116
193	G	A	-0.8977
194	N	A	-1.3819
195	P	A	-1.0208
196	T	A	-0.6443
197	P	A	-0.3953
198	P	A	0.0246
199	M	A	0.7147
200	T	A	0.1197
201	P	A	-0.2308
202	S	A	-0.0950
203	S	A	-0.0369
204	S	A	0.5772
205	V	A	1.9580
206	P	A	1.4235
207	Y	A	2.0652
208	M	A	1.3504
209	S	A	-0.1442
210	P	A	-0.8340
211	N	A	-1.8906
212	Q	A	-1.7809

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	0.7951	4.6354
4.5	0.7873	4.6354
5.0	0.7795	4.6354
5.5	0.7763	4.6354
6.0	0.7821	4.6354
6.5	0.7963	4.6354
7.0	0.8133	4.6354
7.5	0.8289	4.6354
8.0	0.8427	4.6354
8.5	0.8554	4.6354
9.0	0.8667	4.6354