Project name: 726d943fa5cbb2f

Chain sequence(s)	A: MGTPSYDIKNKGDDMQEEPKVKLHHEKGGDEKEKIIEKETPSQDINNKDTISSYVLRDDTQEIPKMEHEEGGYVKEKIVEKETISQYIIKIEGDDDAQEKLKVEYEEEEYEKEKIVEKETPSQDINNKGDDAQEKPKVEHEEGDDKETPSQDIIKMEGEGALEITKVVCEKIIVREDLAVQSKPPSKRDPPKMQTDNNKL
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                                          (00:03:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/726d943fa5cbb2f/tmp/folded.pdb                (00:03:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)

• Minimal score value: -4.4959
• Maximal score value: 2.3349
• Average score: -1.7154
• Total score value: -343.0887

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	0.7802
2	G	A	-0.0817
3	T	A	-0.0636
4	P	A	-0.2406
5	S	A	0.0521
6	Y	A	0.6225
7	D	A	-0.9331
8	I	A	0.0445
9	K	A	-2.2574
10	N	A	-2.9043
11	K	A	-3.4911
12	G	A	-3.0964
13	D	A	-3.3903
14	D	A	-2.9518
15	M	A	-1.3244
16	Q	A	-2.6553
17	E	A	-3.5655
18	E	A	-3.4147
19	P	A	-2.3531
20	K	A	-2.0556
21	V	A	0.0927
22	K	A	-1.0191
23	L	A	0.0618
24	H	A	-1.6203
25	H	A	-2.6301
26	E	A	-3.2848
27	K	A	-3.4569
28	G	A	-2.8817
29	G	A	-2.5279
30	D	A	-3.9590
31	E	A	-4.1155
32	K	A	-4.1975
33	E	A	-3.2060
34	K	A	-1.6845
35	I	A	0.5527
36	I	A	0.5693
37	E	A	-1.8647
38	K	A	-2.6161
39	E	A	-3.0878
40	T	A	-2.0720
41	P	A	-1.6102
42	S	A	-1.4212
43	Q	A	-1.8286
44	D	A	-1.9915
45	I	A	-0.4491
46	N	A	-2.1781
47	N	A	-2.8868
48	K	A	-3.3159
49	D	A	-2.7853
50	T	A	-0.5891
51	I	A	1.6047
52	S	A	1.2696
53	S	A	1.4419
54	Y	A	2.3259
55	V	A	2.3349
56	L	A	0.9349
57	R	A	-1.5956
58	D	A	-3.1892
59	D	A	-3.4530
60	T	A	-2.1155
61	Q	A	-2.2585
62	E	A	-1.9590
63	I	A	0.3891
64	P	A	-0.6952
65	K	A	-1.6887
66	M	A	-0.9600
67	E	A	-3.0333
68	H	A	-3.2526
69	E	A	-3.7496
70	E	A	-3.3512
71	G	A	-1.6401
72	G	A	-0.6060
73	Y	A	1.0616
74	V	A	0.2034
75	K	A	-2.7780
76	E	A	-3.0547
77	K	A	-2.3210
78	I	A	-0.2375
79	V	A	-0.9667
80	E	A	-3.3628
81	K	A	-4.2509
82	E	A	-3.3701
83	T	A	-1.0771
84	I	A	0.7287
85	S	A	-0.3184
86	Q	A	-0.6289
87	Y	A	1.2993
88	I	A	2.0714
89	I	A	1.7997
90	K	A	-0.0333
91	I	A	0.3991
92	E	A	-1.9293
93	G	A	-3.2297
94	D	A	-4.0112
95	D	A	-4.2077
96	D	A	-3.7077
97	A	A	-3.2196
98	Q	A	-3.2371
99	E	A	-3.8049
100	K	A	-2.6229
101	L	A	-1.1233
102	K	A	-1.9727
103	V	A	-0.3271
104	E	A	-1.1907
105	Y	A	-0.4597
106	E	A	-2.5834
107	E	A	-3.3463
108	E	A	-3.5879
109	E	A	-3.2107
110	Y	A	-1.6178
111	E	A	-3.6340
112	K	A	-4.1543
113	E	A	-3.8927
114	K	A	-2.6877
115	I	A	0.3202
116	V	A	0.4812
117	E	A	-2.2804
118	K	A	-3.4581
119	E	A	-3.2646
120	T	A	-2.1551
121	P	A	-1.6446
122	S	A	-1.5011
123	Q	A	-1.8057
124	D	A	-2.1160
125	I	A	-0.3865
126	N	A	-2.0939
127	N	A	-2.9137
128	K	A	-3.1437
129	G	A	-3.0740
130	D	A	-3.5498
131	D	A	-3.4778
132	A	A	-2.5775
133	Q	A	-3.2106
134	E	A	-3.7954
135	K	A	-3.2827
136	P	A	-2.2688
137	K	A	-2.3496
138	V	A	-0.7879
139	E	A	-2.7548
140	H	A	-3.1078
141	E	A	-3.8551
142	E	A	-4.0974
143	G	A	-3.6981
144	D	A	-4.2456
145	D	A	-4.4959
146	K	A	-4.1110
147	E	A	-3.7022
148	T	A	-2.2360
149	P	A	-1.8258
150	S	A	-1.5341
151	Q	A	-1.2691
152	D	A	-1.1309
153	I	A	1.3112
154	I	A	1.5151
155	K	A	-0.4399
156	M	A	-0.1263
157	E	A	-2.2354
158	G	A	-2.0450
159	E	A	-2.3579
160	G	A	-1.2289
161	A	A	0.1778
162	L	A	0.9792
163	E	A	0.1649
164	I	A	1.2046
165	T	A	0.4013
166	K	A	-0.2499
167	V	A	1.1506
168	V	A	1.5443
169	C	A	-0.2738
170	E	A	-2.2390
171	K	A	-1.7002
172	I	A	0.9353
173	I	A	1.5266
174	V	A	0.2494
175	R	A	-2.4009
176	E	A	-3.1892
177	D	A	-2.1702
178	L	A	0.4665
179	A	A	0.5142
180	V	A	1.1502
181	Q	A	-0.7084
182	S	A	-1.1616
183	K	A	-2.1136
184	P	A	-1.7241
185	P	A	-1.6690
186	S	A	-2.2055
187	K	A	-3.3079
188	R	A	-3.7313
189	D	A	-3.5973
190	P	A	-2.2460
191	P	A	-1.7719
192	K	A	-1.9781
193	M	A	-0.7155
194	Q	A	-1.9013
195	T	A	-1.9893
196	D	A	-3.2682
197	N	A	-3.2538
198	N	A	-2.8441
199	K	A	-2.1941
200	L	A	0.1815

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	-1.0046	3.5217
4.5	-1.2429	3.368
5.0	-1.5343	3.1548
5.5	-1.8161	2.9271
6.0	-2.0259	2.7376
6.5	-2.126	2.6351
7.0	-2.1235	2.6369
7.5	-2.0562	2.7147
8.0	-1.9561	2.8291
8.5	-1.8342	2.9565
9.0	-1.6896	3.1004