Project name: NFFERRITIN

Chain sequence(s)	A: MALARSKLVSKLISSSITHPVMLSTTFKTNTRSFSSSASKTLDNTSPHNKIRYNYSSECEQLVNEQINHELNASYFYTALGTYYSQPTVALPGVANYFLAQSNEERRHAHALIQYQNGRGGKVQFSAIQAPPDFSKVLTGGEASSAAAAPQNMKNSSCDTVGCTNNIATVTTRGFELAIETERMVYDKIRYIYQVAESQRDFALTGFLQKLIDEQVESLRELQELYTKSKRMVNEYWFDQYLVNSSVASSVESGATEFKSGSAQ
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:36)

• Minimal score value: -2.162
• Maximal score value: 2.2382
• Average score: -0.2509
• Total score value: -66.2387

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	M	A	1.0638
2	A	A	0.5188
3	L	A	1.5685
4	A	A	0.0072
5	R	A	-1.8719
6	S	A	-0.8481
7	K	A	-1.4964
8	L	A	1.1825
9	V	A	1.0510
10	S	A	-0.3626
11	K	A	-1.4730
12	L	A	1.5313
13	I	A	2.2382
14	S	A	0.1096
15	S	A	-0.2888
16	S	A	0.1099
17	I	A	1.9613
18	T	A	0.1146
19	H	A	-1.0505
20	P	A	-0.1040
21	V	A	1.9205
22	M	A	1.6780
23	L	A	1.7093
24	S	A	0.0595
25	T	A	-0.1242
26	T	A	0.2800
27	F	A	1.6148
28	K	A	-1.3558
29	T	A	-0.6230
30	N	A	-1.2990
31	T	A	-0.6460
32	R	A	-1.8971
33	S	A	-0.1989
34	F	A	1.8622
35	S	A	0.1078
36	S	A	-0.2918
37	S	A	-0.2416
38	A	A	-0.0208
39	S	A	-0.5148
40	K	A	-1.7525
41	T	A	-0.1024
42	L	A	1.2030
43	D	A	-1.7324
44	N	A	-1.6085
45	T	A	-0.3175
46	S	A	-0.1720
47	P	A	-0.4557
48	H	A	-1.2242
49	N	A	-1.5133
50	K	A	-1.6599
51	I	A	0.8445
52	R	A	-0.1391
53	Y	A	0.9726
54	N	A	-1.0342
55	Y	A	0.0000
56	S	A	-0.1155
57	S	A	-0.5777
58	E	A	-1.8584
59	C	A	0.0000
60	E	A	-0.4471
61	Q	A	-1.2089
62	L	A	-0.1498
63	V	A	0.0000
64	N	A	0.0000
65	E	A	-0.7879
66	Q	A	0.0000
67	I	A	0.0000
68	N	A	-0.1906
69	H	A	-0.2455
70	E	A	0.0000
71	L	A	0.1725
72	N	A	-0.2940
73	A	A	0.0000
74	S	A	0.0000
75	Y	A	0.9299
76	F	A	0.0000
77	Y	A	0.0000
78	T	A	0.0704
79	A	A	0.0005
80	L	A	0.0000
81	G	A	0.0000
82	T	A	-0.0801
83	Y	A	0.0000
84	Y	A	0.0000
85	S	A	-0.3046
86	Q	A	-0.6467
87	P	A	-0.3683
88	T	A	-0.0716
89	V	A	0.2497
90	A	A	0.0920
91	L	A	0.0000
92	P	A	-0.2471
93	G	A	0.0000
94	V	A	0.0000
95	A	A	0.0000
96	N	A	-1.2467
97	Y	A	-0.0854
98	F	A	0.0000
99	L	A	0.6054
100	A	A	0.1157
101	Q	A	-0.2423
102	S	A	0.0000
103	N	A	-1.4655
104	E	A	-1.3130
105	E	A	0.0000
106	R	A	-1.0196
107	R	A	-1.9867
108	H	A	-0.4383
109	A	A	0.0000
110	H	A	-0.9452
111	A	A	-0.1587
112	L	A	0.0000
113	I	A	0.0851
114	Q	A	-1.0956
115	Y	A	-0.1052
116	Q	A	0.0000
117	N	A	-1.1668
118	G	A	-0.6811
119	R	A	-0.2893
120	G	A	0.0000
121	G	A	0.0000
122	K	A	-1.6044
123	V	A	-0.0101
124	Q	A	-0.7454
125	F	A	1.6813
126	S	A	0.1536
127	A	A	0.1537
128	I	A	0.5311
129	Q	A	-1.0519
130	A	A	-0.1709
131	P	A	-0.0660
132	P	A	-0.4885
133	D	A	-1.8172
134	F	A	0.0000
135	S	A	-0.4629
136	K	A	-1.6075
137	V	A	0.4533
138	L	A	0.0000
139	T	A	-0.1550
140	G	A	-0.5074
141	G	A	-0.7611
142	E	A	-1.8373
143	A	A	-0.3175
144	S	A	-0.2412
145	S	A	-0.2413
146	A	A	0.0305
147	A	A	0.0801
148	A	A	0.0797
149	A	A	0.0233
150	P	A	-0.4632
151	Q	A	-1.4814
152	N	A	-1.2968
153	M	A	0.4943
154	K	A	-1.7385
155	N	A	-1.6278
156	S	A	-0.4888
157	S	A	-0.1138
158	C	A	0.3447
159	D	A	-1.6606
160	T	A	-0.0658
161	V	A	1.6802
162	G	A	0.0344
163	C	A	0.6391
164	T	A	-0.1721
165	N	A	-1.5199
166	N	A	-1.1428
167	I	A	1.7871
168	A	A	0.3910
169	T	A	0.0346
170	V	A	0.3016
171	T	A	0.0000
172	T	A	0.0000
173	R	A	-0.7818
174	G	A	0.0000
175	F	A	0.0000
176	E	A	-1.1503
177	L	A	0.1407
178	A	A	0.0000
179	I	A	-0.0360
180	E	A	-1.7685
181	T	A	-0.3343
182	E	A	0.0000
183	R	A	-1.5164
184	M	A	0.2224
185	V	A	0.0000
186	Y	A	-0.1950
187	D	A	-1.8768
188	K	A	-0.9343
189	I	A	0.0000
190	R	A	-0.9394
191	Y	A	1.0953
192	I	A	0.0000
193	Y	A	-0.1070
194	Q	A	-1.0591
195	V	A	-0.0215
196	A	A	0.0000
197	E	A	-1.2009
198	S	A	-0.5745
199	Q	A	-1.5600
200	R	A	-2.1620
201	D	A	0.0000
202	F	A	1.9509
203	A	A	0.4080
204	L	A	0.0000
205	T	A	0.0000
206	G	A	-0.1255
207	F	A	0.2934
208	L	A	0.0000
209	Q	A	-0.8070
210	K	A	-1.7941
211	L	A	0.0000
212	I	A	-0.1632
213	D	A	-2.0175
214	E	A	-1.8128
215	Q	A	0.0000
216	V	A	1.0474
217	E	A	-1.5036
218	S	A	-0.3219
219	L	A	0.0000
220	R	A	-2.0278
221	E	A	-1.1277
222	L	A	0.0000
223	Q	A	-1.0765
224	E	A	-1.1665
225	L	A	0.0000
226	Y	A	0.1705
227	T	A	-0.0616
228	K	A	-0.4094
229	S	A	0.0000
230	K	A	-1.9372
231	R	A	-2.1034
232	M	A	0.1488
233	V	A	1.6056
234	N	A	-0.8224
235	E	A	-0.2987
236	Y	A	1.4683
237	W	A	1.4240
238	F	A	0.0000
239	D	A	0.0000
240	Q	A	-0.7370
241	Y	A	0.2731
242	L	A	0.0000
243	V	A	0.3781
244	N	A	-1.1645
245	S	A	-0.3599
246	S	A	0.1109
247	V	A	1.6847
248	A	A	0.3152
249	S	A	-0.2431
250	S	A	0.0666
251	V	A	1.4087
252	E	A	-1.5360
253	S	A	-0.5301
254	G	A	-0.1238
255	A	A	-0.0078
256	T	A	-0.3914
257	E	A	-1.4838
258	F	A	1.3117
259	K	A	-1.3929
260	S	A	-0.6010
261	G	A	-0.5423
262	S	A	-0.2857
263	A	A	-0.1947
264	Q	A	-1.1878