Project name: NfsA WT

Chain sequence(s)	A: MTPTIELICGHRSIRHFTDEPISEAQREAIINSARATSSSSFLQCSSIIRITDKALREELVTLTGGQKHVAQAAEFWVFCADFNRHLQICPDAQLGLAEQLLLGVVDTAMMAQNALIAAESLGLGGVYIGGLRNNIEAVTKLLKLPQHVLPLFGLCLGWPADNPDLKPRLPASILVHENSYQPLDKGALAQYDEQLAEYYLTRGSNNRRDTWSDHIRRTIIKESRPFILDYLHKQGWATR
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 globular. Max 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                                          (00:02:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1a0e9ed60042b03/tmp/folded.pdb                (00:02:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)

• Minimal score value: -3.5352
• Maximal score value: 1.8783
• Average score: -0.7544
• Total score value: -181.0483

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	0.9022
2	T	A	0.3554
3	P	A	0.0582
4	T	A	0.5982
5	I	A	1.3718
6	E	A	-0.1838
7	L	A	0.5020
8	I	A	1.3203
9	C	A	0.9723
10	G	A	0.0404
11	H	A	-0.4997
12	R	A	-1.3601
13	S	A	-1.3113
14	I	A	0.0000
15	R	A	-2.7339
16	H	A	-2.5637
17	F	A	-1.6824
18	T	A	-1.7967
19	D	A	-2.9584
20	E	A	-2.7198
21	P	A	-1.7813
22	I	A	0.0000
23	S	A	-1.6434
24	E	A	-2.5226
25	A	A	-1.6188
26	Q	A	-1.3706
27	R	A	-1.8448
28	E	A	-2.5039
29	A	A	-1.4596
30	I	A	0.0000
31	I	A	-1.0627
32	N	A	-1.6399
33	S	A	-1.1855
34	A	A	0.0000
35	R	A	-2.1162
36	A	A	-1.0306
37	T	A	-0.9578
38	S	A	-0.1138
39	S	A	0.3078
40	S	A	0.7319
41	S	A	0.7224
42	F	A	1.7231
43	L	A	0.8334
44	Q	A	-0.5341
45	C	A	0.0000
46	S	A	0.0000
47	S	A	-0.2506
48	I	A	0.4531
49	I	A	0.1641
50	R	A	-0.9975
51	I	A	0.0000
52	T	A	-1.5346
53	D	A	-2.8572
54	K	A	-3.2486
55	A	A	-2.1502
56	L	A	-1.8339
57	R	A	0.0000
58	E	A	-3.5352
59	E	A	-2.4681
60	L	A	0.0000
61	V	A	-1.8944
62	T	A	-1.4744
63	L	A	-1.2000
64	T	A	0.0000
65	G	A	-1.1632
66	G	A	-1.6277
67	Q	A	-1.9241
68	K	A	-2.9271
69	H	A	0.0000
70	V	A	0.0000
71	A	A	0.0000
72	Q	A	-2.7084
73	A	A	0.0000
74	A	A	-1.1004
75	E	A	0.0000
76	F	A	0.0000
77	W	A	0.0000
78	V	A	0.0000
79	F	A	0.0000
80	C	A	0.0000
81	A	A	0.0000
82	D	A	0.0000
83	F	A	0.0000
84	N	A	-0.7566
85	R	A	-0.7813
86	H	A	-0.2039
87	L	A	-0.5021
88	Q	A	-0.5735
89	I	A	1.2213
90	C	A	0.1911
91	P	A	-0.8908
92	D	A	-1.9005
93	A	A	-1.1245
94	Q	A	-1.4609
95	L	A	-1.0152
96	G	A	0.0000
97	L	A	-0.6787
98	A	A	-0.4819
99	E	A	-0.9039
100	Q	A	0.0751
101	L	A	0.8197
102	L	A	1.6106
103	L	A	0.9943
104	G	A	0.0000
105	V	A	1.4655
106	V	A	1.5890
107	D	A	0.0000
108	T	A	0.0000
109	A	A	0.4036
110	M	A	0.0824
111	M	A	-0.5612
112	A	A	0.0000
113	Q	A	-0.5352
114	N	A	-0.8464
115	A	A	0.0000
116	L	A	0.0000
117	I	A	0.2202
118	A	A	-0.1166
119	A	A	0.0000
120	E	A	-0.0978
121	S	A	0.1120
122	L	A	0.2917
123	G	A	-0.1932
124	L	A	0.0000
125	G	A	0.0000
126	G	A	0.0000
127	V	A	0.0000
128	Y	A	0.2094
129	I	A	0.0000
130	G	A	-0.2337
131	G	A	0.0000
132	L	A	0.0000
133	R	A	-1.3795
134	N	A	-1.6546
135	N	A	-1.3704
136	I	A	0.0000
137	E	A	-2.1411
138	A	A	-1.7654
139	V	A	0.0000
140	T	A	0.0000
141	K	A	-2.5107
142	L	A	-1.3951
143	L	A	-1.0785
144	K	A	-2.2483
145	L	A	-1.4828
146	P	A	-1.2410
147	Q	A	-1.4926
148	H	A	-0.9529
149	V	A	0.0000
150	L	A	0.0000
151	P	A	0.0000
152	L	A	0.0000
153	F	A	0.1396
154	G	A	0.0000
155	L	A	0.0000
156	C	A	0.0000
157	L	A	0.0000
158	G	A	0.0000
159	W	A	-0.7534
160	P	A	-1.3440
161	A	A	-1.3720
162	D	A	-1.8874
163	N	A	-2.3167
164	P	A	-2.3487
165	D	A	-2.5423
166	L	A	-1.4493
167	K	A	-2.1929
168	P	A	-1.7494
169	R	A	-1.9871
170	L	A	-0.4035
171	P	A	-0.0884
172	A	A	0.6941
173	S	A	0.2224
174	I	A	0.6627
175	L	A	1.8783
176	V	A	1.6613
177	H	A	-0.2916
178	E	A	-2.1456
179	N	A	-1.9790
180	S	A	-0.8873
181	Y	A	0.4983
182	Q	A	-0.6928
183	P	A	-0.6753
184	L	A	-0.5604
185	D	A	-2.5101
186	K	A	-2.6915
187	G	A	-2.0341
188	A	A	-1.5841
189	L	A	0.0000
190	A	A	-2.0250
191	Q	A	-2.4052
192	Y	A	0.0000
193	D	A	-2.0676
194	E	A	-3.3988
195	Q	A	-2.8013
196	L	A	0.0000
197	A	A	0.0000
198	E	A	-2.9544
199	Y	A	0.0000
200	Y	A	0.0000
201	L	A	-1.4022
202	T	A	-1.1645
203	R	A	-1.8558
204	G	A	-1.4470
205	S	A	-1.7379
206	N	A	-2.2175
207	N	A	-2.7547
208	R	A	-2.6138
209	R	A	-2.7850
210	D	A	0.0000
211	T	A	-1.5826
212	W	A	-0.8921
213	S	A	-1.0115
214	D	A	-1.9474
215	H	A	-1.2447
216	I	A	-0.5662
217	R	A	-1.9462
218	R	A	-2.1746
219	T	A	-0.9166
220	I	A	0.9390
221	I	A	0.7071
222	K	A	-1.7144
223	E	A	-2.0064
224	S	A	-0.5974
225	R	A	-0.6804
226	P	A	-0.2302
227	F	A	0.1021
228	I	A	-0.0720
229	L	A	0.5186
230	D	A	-1.4555
231	Y	A	0.0000
232	L	A	0.0000
233	H	A	-1.8957
234	K	A	-2.5541
235	Q	A	0.0000
236	G	A	-1.2228
237	W	A	0.0000
238	A	A	-0.8196
239	T	A	-1.3248
240	R	A	-1.7797

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4902	3.7828
4.5	-0.5671	3.7174
5.0	-0.6617	3.5945
5.5	-0.7569	3.4385
6.0	-0.8362	3.4385
6.5	-0.8892	3.4385
7.0	-0.9148	3.4385
7.5	-0.9204	3.4385
8.0	-0.9138	3.4385
8.5	-0.8976	3.4385
9.0	-0.8714	3.4385