Project name: cata

Chain sequence(s)	A: PPGNYRLVVFELENFQGRRAEFSGECSNLADRGFDRVRSIIVSAGPWVAFEQSNFRGEMFILEKGEYPRWNTWSSSYRSDRLMSFRPIKMDAQEHKISLFEGANFKGNTIEIQGDDAPSLWVYGFSDRVGSVKVSSGTWVGYQYPGYRGYQYLLEPGDFRHWNEWGAFQPQMQSLRRLRDKQW
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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)

• Minimal score value: -2.1259
• Maximal score value: 2.0247
• Average score: -0.4476
• Total score value: -81.9074

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
54	P	A	-0.3015
55	P	A	-0.3865
56	G	A	-0.7473
57	N	A	-1.3589
58	Y	A	0.0000
59	R	A	-0.7574
60	L	A	0.0000
61	V	A	0.0000
62	V	A	0.0000
63	F	A	0.0000
64	E	A	-0.3204
65	L	A	0.2302
66	E	A	-1.6036
67	N	A	-1.4920
68	F	A	-0.1703
69	Q	A	-1.1697
70	G	A	-0.6353
71	R	A	-1.9013
72	R	A	-2.1259
73	A	A	-0.6673
74	E	A	-1.7732
75	F	A	-0.1360
76	S	A	-0.2820
77	G	A	-0.5289
78	E	A	-1.9137
79	C	A	0.0000
80	S	A	-0.2654
81	N	A	-0.2868
82	L	A	0.0000
83	A	A	-0.4850
84	D	A	-2.0995
85	R	A	-2.1248
86	G	A	-0.5493
87	F	A	0.0000
88	D	A	-1.8374
89	R	A	-0.6167
90	V	A	0.0000
91	R	A	-0.6310
92	S	A	0.0000
93	I	A	0.0000
94	I	A	0.2046
95	V	A	0.0000
96	S	A	-0.0581
97	A	A	-0.0998
98	G	A	-0.1001
99	P	A	0.0000
100	W	A	0.0000
101	V	A	0.0000
102	A	A	0.0000
103	F	A	0.0000
104	E	A	-0.4288
105	Q	A	-0.7290
106	S	A	-0.3950
107	N	A	-1.1608
108	F	A	0.0921
109	R	A	-1.7588
110	G	A	-0.5436
111	E	A	0.0000
112	M	A	0.0000
113	F	A	0.0000
114	I	A	0.0000
115	L	A	0.0000
116	E	A	-0.9551
117	K	A	-1.8502
118	G	A	-0.8248
119	E	A	-1.7732
120	Y	A	-0.1799
121	P	A	-0.4785
122	R	A	-1.4594
123	W	A	-0.0673
124	N	A	-0.2403
125	T	A	-0.0806
126	W	A	0.0000
127	S	A	0.0000
128	S	A	-0.0475
129	S	A	0.1997
130	Y	A	0.9708
131	R	A	-1.6074
132	S	A	-0.4691
133	D	A	-0.8259
134	R	A	-1.5097
135	L	A	0.0000
136	M	A	0.0847
137	S	A	0.0000
138	F	A	0.0000
139	R	A	-0.7049
140	P	A	-0.1027
141	I	A	0.0000
142	K	A	-1.6795
143	M	A	-0.3329
144	D	A	-0.6878
145	A	A	-0.2906
146	Q	A	-1.5292
147	E	A	-2.0448
148	H	A	0.0000
149	K	A	-0.8613
150	I	A	0.0000
151	S	A	-0.2252
152	L	A	0.0000
153	F	A	0.1202
154	E	A	-0.3402
155	G	A	-0.3370
156	A	A	-0.1437
157	N	A	-0.9169
158	F	A	0.0174
159	K	A	-1.7100
160	G	A	-1.0173
161	N	A	-1.3714
162	T	A	-0.2303
163	I	A	-0.0285
164	E	A	-1.3338
165	I	A	0.0000
166	Q	A	-1.3861
167	G	A	-1.0150
168	D	A	-1.8908
169	D	A	-0.7337
170	A	A	0.0000
171	P	A	-0.2116
172	S	A	-0.0960
173	L	A	0.0000
174	W	A	1.1300
175	V	A	2.0247
176	Y	A	0.8123
177	G	A	-0.3601
178	F	A	0.0000
179	S	A	-0.1589
180	D	A	-0.7076
181	R	A	-1.0669
182	V	A	0.0000
183	G	A	0.0000
184	S	A	0.0000
185	V	A	0.0000
186	K	A	-1.3017
187	V	A	0.0000
188	S	A	-0.1840
189	S	A	-0.1481
190	G	A	0.0000
191	T	A	-0.0842
192	W	A	0.0000
193	V	A	0.0000
194	G	A	0.0000
195	Y	A	0.0000
196	Q	A	-0.0188
197	Y	A	0.5157
198	P	A	0.0263
199	G	A	-0.1307
200	Y	A	-0.0230
201	R	A	-1.7058
202	G	A	0.0000
203	Y	A	0.0000
204	Q	A	0.0000
205	Y	A	0.0000
206	L	A	0.0000
207	L	A	0.0000
208	E	A	-0.6296
209	P	A	-0.3662
210	G	A	-0.5581
211	D	A	-1.9148
212	F	A	-0.3749
213	R	A	-1.9358
214	H	A	-0.5783
215	W	A	-0.1410
216	N	A	-1.6030
217	E	A	-2.0513
218	W	A	0.0000
219	G	A	-0.3768
220	A	A	0.0000
221	F	A	1.7193
222	Q	A	-0.8436
223	P	A	-0.2968
224	Q	A	-0.3958
225	M	A	0.0000
226	Q	A	0.0000
227	S	A	0.0000
228	L	A	0.0000
229	R	A	-0.3922
230	R	A	-0.2849
231	L	A	0.0000
232	R	A	-1.9316
233	D	A	-1.1297
234	K	A	-2.0065
235	Q	A	-1.2896
236	W	A	0.9661