Project name: RP17-TPA

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARRLARRGGVKRISALIYEETRGVLKVSDFPNWHTAYYFKQYFHFRDDLEVQWLDRWMLARKQFDLLSFFFAVLHAVDVFLKDLEPPIVVRFVRLIPVTDHSNAVMLSENRSLFFLRDIVEFRCHPGMTEYKLVVVGADGVGKSALTIQLIYPYDVPDYA
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]                                                (00:00:01)
[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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -2.9058
• Maximal score value: 4.4804
• Average score: 0.4131
• Total score value: 77.2528

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	-0.0616
2	D	A	-1.9641
3	A	A	-1.1271
4	M	A	-0.4123
5	K	A	-1.9646
6	R	A	-1.8457
7	G	A	-0.0835
8	L	A	1.5729
9	C	A	2.1271
10	C	A	2.8665
11	V	A	4.1777
12	L	A	4.3958
13	L	A	4.4463
14	L	A	4.4804
15	C	A	3.6514
16	G	A	3.0175
17	A	A	3.0463
18	V	A	3.7654
19	F	A	3.7491
20	V	A	2.9451
21	S	A	1.2539
22	P	A	-0.2310
23	S	A	-1.0505
24	Q	A	-1.8143
25	E	A	-1.7729
26	I	A	0.0466
27	H	A	-1.3830
28	A	A	-1.3444
29	R	A	-2.3166
30	R	A	-2.2857
31	L	A	-0.4218
32	A	A	-1.2034
33	R	A	-2.7145
34	R	A	-2.9058
35	G	A	-1.8083
36	G	A	-0.9353
37	V	A	0.3553
38	K	A	-1.3856
39	R	A	-1.3220
40	I	A	0.9984
41	S	A	0.6046
42	A	A	1.8150
43	L	A	2.9768
44	I	A	2.6343
45	Y	A	1.3542
46	E	A	-1.5130
47	E	A	-2.6607
48	T	A	-2.1194
49	R	A	-2.2757
50	G	A	-0.7729
51	V	A	1.1826
52	L	A	0.4021
53	K	A	-0.9306
54	V	A	0.1324
55	S	A	-0.9833
56	D	A	-1.8269
57	F	A	-0.6473
58	P	A	-0.8549
59	N	A	-0.8207
60	W	A	0.7117
61	H	A	0.0793
62	T	A	0.4456
63	A	A	0.0000
64	Y	A	1.6800
65	Y	A	1.9766
66	F	A	1.9625
67	K	A	0.9689
68	Q	A	0.7086
69	Y	A	1.6671
70	F	A	1.0303
71	H	A	-0.6160
72	F	A	0.2507
73	R	A	-1.3955
74	D	A	-2.2087
75	D	A	-1.7759
76	L	A	-0.7861
77	E	A	-1.2967
78	V	A	-0.2904
79	Q	A	-1.0273
80	W	A	0.2568
81	L	A	0.3495
82	D	A	-1.1650
83	R	A	-1.3621
84	W	A	-0.1408
85	M	A	-0.2161
86	L	A	-0.0569
87	A	A	-0.6433
88	R	A	-1.6705
89	K	A	-1.7865
90	Q	A	-0.3248
91	F	A	0.9617
92	D	A	-0.3902
93	L	A	1.9021
94	L	A	2.4353
95	S	A	2.4199
96	F	A	3.8482
97	F	A	4.1602
98	F	A	4.0212
99	A	A	2.7674
100	V	A	2.8510
101	L	A	2.5861
102	H	A	1.2494
103	A	A	1.5637
104	V	A	1.7446
105	D	A	-0.2713
106	V	A	0.4436
107	F	A	2.1046
108	L	A	1.3772
109	K	A	-1.3142
110	D	A	-1.7714
111	L	A	-1.2328
112	E	A	-2.0315
113	P	A	-0.6307
114	P	A	0.6991
115	I	A	2.4522
116	V	A	2.5106
117	V	A	3.3426
118	R	A	1.1278
119	F	A	2.4402
120	V	A	2.2977
121	R	A	0.2488
122	L	A	1.7559
123	I	A	0.7210
124	P	A	0.3555
125	V	A	1.1082
126	T	A	-0.4611
127	D	A	-2.0033
128	H	A	-1.9460
129	S	A	-1.2813
130	N	A	-1.2765
131	A	A	0.5013
132	V	A	2.3372
133	M	A	2.2620
134	L	A	1.9214
135	S	A	-0.1040
136	E	A	-2.5031
137	N	A	-2.6823
138	R	A	-2.3519
139	S	A	-0.5117
140	L	A	1.7419
141	F	A	2.5589
142	F	A	1.9141
143	L	A	1.7422
144	R	A	-0.4923
145	D	A	0.1641
146	I	A	1.7222
147	V	A	1.0932
148	E	A	-0.4266
149	F	A	0.9496
150	R	A	-1.1129
151	C	A	-0.4181
152	H	A	-0.9447
153	P	A	-0.7772
154	G	A	-0.4072
155	M	A	0.4074
156	T	A	0.7101
157	E	A	0.0385
158	Y	A	0.9181
159	K	A	-0.0942
160	L	A	1.1951
161	V	A	1.9632
162	V	A	2.4019
163	V	A	2.0092
164	G	A	0.2877
165	A	A	-0.0237
166	D	A	-1.9340
167	G	A	0.1021
168	V	A	1.5112
169	G	A	-0.4257
170	K	A	-1.7543
171	S	A	-0.5079
172	A	A	1.3030
173	L	A	1.9391
174	T	A	1.4613
175	I	A	1.7901
176	Q	A	1.0009
177	L	A	1.9873
178	I	A	2.8825
179	Y	A	2.7362
180	P	A	1.5226
181	Y	A	1.3874
182	D	A	-0.5321
183	V	A	0.8024
184	P	A	-0.2600
185	D	A	-1.0273
186	Y	A	0.6766
187	A	A	0.1532