Project name: 15fd1fc0e961ccf

Chain sequence(s)	A: MNIKGSPWKGSLLLLLVSNLLLCQSVAPLPICPGGAARCQVTLRDLFDRAVVLSHYIHNLSSEMFSEFDKRYTHGRGFITKAINSCHTSSLATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYPVWSGLPSLQMADEESRLSAYYNLLHCLRRDSHKIDNYLKLLKCRIIHNNNC
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                                          (00:03:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15fd1fc0e961ccf/tmp/folded.pdb                (00:03:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:54)

• Minimal score value: -4.1981
• Maximal score value: 4.0295
• Average score: -0.7
• Total score value: -158.8944

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	0.8792
2	N	A	-0.0795
3	I	A	0.5819
4	K	A	-1.2936
5	G	A	-1.0379
6	S	A	-0.5589
7	P	A	-0.5080
8	W	A	0.0623
9	K	A	-1.2981
10	G	A	-0.5847
11	S	A	0.5448
12	L	A	2.4493
13	L	A	3.3240
14	L	A	3.7881
15	L	A	4.0295
16	L	A	3.4887
17	V	A	2.5261
18	S	A	0.9453
19	N	A	0.3889
20	L	A	2.1195
21	L	A	2.7714
22	L	A	2.5534
23	C	A	1.8259
24	Q	A	0.2362
25	S	A	0.5002
26	V	A	1.6095
27	A	A	0.9220
28	P	A	1.2221
29	L	A	1.9341
30	P	A	1.2469
31	I	A	1.9380
32	C	A	0.5731
33	P	A	-0.0357
34	G	A	-0.4530
35	G	A	-0.5802
36	A	A	-0.7570
37	A	A	-0.7900
38	R	A	-1.4886
39	C	A	-0.4099
40	Q	A	-0.9986
41	V	A	0.3116
42	T	A	-0.7235
43	L	A	-0.7815
44	R	A	-2.5074
45	D	A	-2.2820
46	L	A	-1.4516
47	F	A	0.0000
48	D	A	-2.9340
49	R	A	-2.6017
50	A	A	0.0000
51	V	A	-0.5956
52	V	A	0.7282
53	L	A	0.0155
54	S	A	0.0000
55	H	A	-0.4774
56	Y	A	0.4836
57	I	A	0.0000
58	H	A	-1.3079
59	N	A	-1.2819
60	L	A	-1.0621
61	S	A	0.0000
62	S	A	-1.5923
63	E	A	-2.2539
64	M	A	0.0000
65	F	A	0.0000
66	S	A	-1.9864
67	E	A	-2.2887
68	F	A	0.0000
69	D	A	-2.2059
70	K	A	-3.2166
71	R	A	-2.9958
72	Y	A	-1.9444
73	T	A	0.0000
74	H	A	-2.5924
75	G	A	-1.9262
76	R	A	-2.4655
77	G	A	-1.3484
78	F	A	0.0000
79	I	A	0.7857
80	T	A	-0.0515
81	K	A	-0.9793
82	A	A	0.0000
83	I	A	1.0914
84	N	A	-0.7243
85	S	A	-0.5535
86	C	A	0.0000
87	H	A	0.0422
88	T	A	0.0000
89	S	A	-0.5235
90	S	A	-0.2431
91	L	A	0.2188
92	A	A	-0.1295
93	T	A	-0.7193
94	P	A	0.0000
95	E	A	-3.1950
96	D	A	-3.7303
97	K	A	-4.1823
98	E	A	-4.1981
99	Q	A	-3.7320
100	A	A	0.0000
101	Q	A	-3.0976
102	Q	A	-2.7917
103	M	A	-2.0260
104	N	A	-2.2198
105	Q	A	-1.6913
106	K	A	-1.7267
107	D	A	-1.7428
108	F	A	0.0000
109	L	A	0.0000
110	S	A	-0.6971
111	L	A	0.0000
112	I	A	0.0000
113	V	A	0.0000
114	S	A	0.0000
115	I	A	0.0000
116	L	A	0.0000
117	R	A	-0.1224
118	S	A	0.0000
119	W	A	0.0000
120	N	A	-1.2164
121	E	A	-1.1131
122	P	A	0.0000
123	L	A	0.0000
124	Y	A	0.3497
125	H	A	-0.2102
126	L	A	0.0000
127	V	A	0.0000
128	T	A	-0.5011
129	E	A	-0.9935
130	V	A	0.0000
131	R	A	-2.6866
132	G	A	-1.8515
133	M	A	-1.6922
134	Q	A	-2.3104
135	E	A	-2.8766
136	A	A	-2.2429
137	P	A	-1.9607
138	E	A	-2.3483
139	A	A	-1.2314
140	I	A	0.0000
141	L	A	-1.0486
142	S	A	-0.9456
143	K	A	-1.1776
144	A	A	0.0000
145	V	A	-0.6637
146	E	A	-1.3199
147	I	A	0.0000
148	E	A	-1.9002
149	E	A	-2.8987
150	Q	A	-2.2390
151	T	A	0.0000
152	K	A	-2.9294
153	R	A	-3.4949
154	L	A	0.0000
155	L	A	-1.5230
156	E	A	-2.0711
157	G	A	-1.2650
158	M	A	0.0000
159	E	A	-1.1337
160	L	A	0.6313
161	I	A	0.0000
162	V	A	-0.8298
163	S	A	-1.1948
164	Q	A	-1.0781
165	V	A	-0.5986
166	H	A	-1.3258
167	P	A	-1.6200
168	E	A	-2.7267
169	T	A	-2.6067
170	K	A	-3.5645
171	E	A	-3.4062
172	N	A	-2.2535
173	E	A	-0.6290
174	I	A	1.8588
175	Y	A	1.8535
176	P	A	1.5369
177	V	A	1.8824
178	W	A	0.5692
179	S	A	0.0563
180	G	A	-0.2560
181	L	A	-0.3464
182	P	A	-0.5496
183	S	A	-0.7408
184	L	A	0.0000
185	Q	A	-1.6462
186	M	A	-1.5326
187	A	A	-1.7777
188	D	A	-3.3760
189	E	A	-3.7963
190	E	A	-3.5544
191	S	A	-2.3451
192	R	A	-2.5280
193	L	A	-1.8316
194	S	A	0.0000
195	A	A	-1.0859
196	Y	A	0.0000
197	Y	A	0.0000
198	N	A	-0.3771
199	L	A	0.0000
200	L	A	0.0000
201	H	A	-0.2811
202	C	A	0.0000
203	L	A	0.0000
204	R	A	-1.6158
205	R	A	-1.3737
206	D	A	0.0000
207	S	A	0.0000
208	H	A	-1.8008
209	K	A	-1.5183
210	I	A	0.0000
211	D	A	0.0000
212	N	A	-1.8373
213	Y	A	0.0000
214	L	A	0.0000
215	K	A	-1.3035
216	L	A	-1.0456
217	L	A	0.0000
218	K	A	-1.4419
219	C	A	0.0000
220	R	A	-1.4771
221	I	A	-0.7011
222	I	A	-0.8352
223	H	A	-1.7238
224	N	A	-2.1378
225	N	A	-2.0784
226	N	A	-1.8325
227	C	A	-0.5694

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	-0.5924	4.8554
4.5	-0.6638	4.8554
5.0	-0.7533	4.8554
5.5	-0.8441	4.8554
6.0	-0.9195	4.8554
6.5	-0.9656	4.8554
7.0	-0.9784	4.8554
7.5	-0.9669	4.8554
8.0	-0.9422	4.8554
8.5	-0.9091	4.8554
9.0	-0.8688	4.8554