Project name: PagP

Chain sequence(s)	A: NADEWMTTFRENIAQTWQQPEHYDLYIPAITWHARFAYDKEKTDRYNERPWGGGFGLSRWDEKGNWHGLYAMAFKDSWNKWEPIAGYGWESTWRPLADENFHLGLGFTAGVTARDNWNYIPLPVLLILASVGYGPVTFQMTYIPGTYNNGNVYFAWMRFQF
Selected Chain(s)	A
Distance of aggregation	10 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             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:22)

• Minimal score value: -4.0731
• Maximal score value: 2.5383
• Average score: -0.0833
• Total score value: -13.4123

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	N	A	-2.0568
2	A	A	-1.4084
3	D	A	-2.4530
4	E	A	-2.5371
5	W	A	-0.7070
6	M	A	-0.9276
7	T	A	-1.7064
8	T	A	-1.3378
9	F	A	-1.1110
10	R	A	-2.5871
11	E	A	-2.6372
12	N	A	-1.7326
13	I	A	-1.1094
14	A	A	-1.6186
15	Q	A	-2.2998
16	T	A	0.0000
17	W	A	-0.3347
18	Q	A	-1.7428
19	Q	A	-2.2572
20	P	A	-1.5797
21	E	A	-1.8602
22	H	A	-0.2677
23	Y	A	1.7170
24	D	A	0.0000
25	L	A	2.3438
26	Y	A	0.0000
27	I	A	1.6107
28	P	A	0.0000
29	A	A	0.4629
30	I	A	0.5606
31	T	A	0.2017
32	W	A	0.4052
33	H	A	0.0000
34	A	A	0.0000
35	R	A	-0.5420
36	F	A	1.1943
37	A	A	0.0000
38	Y	A	0.0000
39	D	A	-2.3609
40	K	A	-3.8699
41	E	A	-4.0731
42	K	A	-3.4818
43	T	A	0.0000
44	D	A	-4.0196
45	R	A	-3.3462
46	Y	A	-1.8241
47	N	A	-1.2694
48	E	A	-1.1289
49	R	A	-1.5398
50	P	A	0.0000
51	W	A	0.6510
52	G	A	0.3108
53	G	A	0.7139
54	G	A	1.0727
55	F	A	2.3141
56	G	A	0.0000
57	L	A	0.7926
58	S	A	0.0000
59	R	A	0.0000
60	W	A	-1.0439
61	D	A	-1.9510
62	E	A	-2.7373
63	K	A	-2.6164
64	G	A	-1.5670
65	N	A	-0.6567
66	W	A	0.0000
67	H	A	0.0000
68	G	A	0.0000
69	L	A	1.0266
70	Y	A	0.9895
71	A	A	0.8498
72	M	A	0.0000
73	A	A	0.4820
74	F	A	0.0000
75	K	A	-0.4316
76	D	A	0.0000
77	S	A	-0.4649
78	W	A	-0.0800
79	N	A	-0.9254
80	K	A	-1.0174
81	W	A	0.2822
82	E	A	-0.1796
83	P	A	0.0988
84	I	A	0.4615
85	A	A	0.6023
86	G	A	0.5413
87	Y	A	0.0000
88	G	A	0.0000
89	W	A	0.8646
90	E	A	0.0000
91	S	A	0.4704
92	T	A	0.4545
93	W	A	0.5551
94	R	A	-0.6410
95	P	A	-0.0671
96	L	A	0.5679
97	A	A	-0.2656
98	D	A	-1.2075
99	E	A	-2.0722
100	N	A	-1.1975
101	F	A	0.2483
102	H	A	0.0000
103	L	A	1.5850
104	G	A	0.0000
105	L	A	2.2256
106	G	A	1.3843
107	F	A	1.8393
108	T	A	0.0000
109	A	A	1.1571
110	G	A	0.8360
111	V	A	1.3001
112	T	A	0.7611
113	A	A	0.6202
114	R	A	-0.2027
115	D	A	-0.9539
116	N	A	-0.8537
117	W	A	0.3002
118	N	A	-0.5444
119	Y	A	0.7896
120	I	A	1.9272
121	P	A	1.1326
122	L	A	1.0668
123	P	A	0.8331
124	V	A	1.4508
125	L	A	2.2769
126	L	A	2.0008
127	I	A	2.5383
128	L	A	0.0000
129	A	A	1.5449
130	S	A	1.3415
131	V	A	2.2318
132	G	A	0.0000
133	Y	A	1.2483
134	G	A	0.0756
135	P	A	0.8881
136	V	A	1.9466
137	T	A	0.0000
138	F	A	1.9133
139	Q	A	0.0000
140	M	A	1.1545
141	T	A	0.0000
142	Y	A	1.1993
143	I	A	1.0048
144	P	A	0.0883
145	G	A	-0.5380
146	T	A	-0.2125
147	Y	A	0.6656
148	N	A	-0.7088
149	N	A	-1.0991
150	G	A	-0.4539
151	N	A	0.1098
152	V	A	0.3047
153	Y	A	1.0573
154	F	A	0.0000
155	A	A	0.0000
156	W	A	0.0000
157	M	A	1.3730
158	R	A	0.0000
159	F	A	2.1636
160	Q	A	1.6059
161	F	A	2.2166