Project name: R462 [mutate: IS39A, IS40A, IS63A] [mutate: TN29A, LN31A, IS105A]

Chain sequence(s)	A: MRAPLCLLLLVAHAVDMLALNRRKKQVGTGLGGNCTGCSSCSEENGCSTCQQRLFLFIRREGSRQYGKCLHDCPPGYFGIRGQEVNRCKKCGATCESCFSQDFCIRCKRQFYLYKGKCLPTCPPGTLAHQNTRECQGECELGPWGGWSPCTHNGKTCGSAWGLESRVREAGRAGHEEAATCQVLSESRKCPIQRPCPGERSPGQKKGRKDRRPRKDRKLDRRLDVRPRQPGLQP
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	TN29A,LN31A,IS105A
Energy difference between WT (input) and mutated protein (by FoldX)	0.434855 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:57)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -4.6314
• Maximal score value: 4.4238
• Average score: -1.3742
• Total score value: -321.5666

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	0.3657
2	R	A	-0.6521
3	A	A	0.5399
4	P	A	1.3988
5	L	A	2.7071
6	C	A	3.0300
7	L	A	4.0440
8	L	A	4.4238
9	L	A	4.2037
10	L	A	3.9219
11	V	A	3.8670
12	A	A	2.3341
13	H	A	0.8578
14	A	A	1.7924
15	V	A	2.0740
16	D	A	-0.2157
17	M	A	0.5675
18	L	A	0.3428
19	A	A	-0.7222
20	L	A	-0.5885
21	N	A	-2.0402
22	R	A	-3.7377
23	R	A	-3.6445
24	K	A	-3.7325
25	K	A	-3.7383
26	Q	A	-2.9585
27	V	A	-0.4025
28	G	A	-1.1780
29	N	A	-1.8139	mutated: TN29A
30	G	A	-2.1192
31	N	A	-2.1802	mutated: LN31A
32	G	A	-1.8457
33	G	A	-1.3782
34	N	A	-1.3925
35	C	A	-0.6692
36	T	A	-0.3307
37	G	A	-0.9336
38	C	A	-0.3198
39	S	A	-0.9899
40	S	A	-0.8153
41	C	A	-1.1952
42	S	A	-2.1019
43	E	A	-3.0615
44	E	A	-3.6350
45	N	A	-3.1279
46	G	A	0.0000
47	C	A	0.0000
48	S	A	-0.2910
49	T	A	-0.8218
50	C	A	-1.3641
51	Q	A	-2.1437
52	Q	A	-2.7565
53	R	A	-3.1622
54	L	A	-2.3240
55	F	A	-1.6931
56	L	A	0.0000
57	F	A	-0.9342
58	I	A	-1.2247
59	R	A	-2.8198
60	R	A	-3.7725
61	E	A	-3.0859
62	G	A	-2.3219
63	S	A	-2.1879
64	R	A	-4.0850
65	Q	A	-3.8260
66	Y	A	-2.7814
67	G	A	0.0000
68	K	A	-0.6071
69	C	A	0.0000
70	L	A	-1.3228
71	H	A	-1.9948
72	D	A	-2.4206
73	C	A	-1.3578
74	P	A	-0.9194
75	P	A	-0.7664
76	G	A	-1.1377
77	Y	A	-1.1942
78	F	A	0.0000
79	G	A	-1.1938
80	I	A	-0.7025
81	R	A	-2.4906
82	G	A	-2.1016
83	Q	A	-2.3894
84	E	A	-2.8507
85	V	A	-2.0969
86	N	A	0.0000
87	R	A	-1.7500
88	C	A	-1.3262
89	K	A	-1.9787
90	K	A	-2.5055
91	C	A	0.0000
92	G	A	-1.5351
93	A	A	-0.5815
94	T	A	-1.2079
95	C	A	0.0000
96	E	A	-1.9335
97	S	A	-0.8293
98	C	A	-0.3868
99	F	A	1.6761
100	S	A	0.0141
101	Q	A	-1.6500
102	D	A	-1.9366
103	F	A	-0.1714
104	C	A	0.0000
105	S	A	-0.7310	mutated: IS105A
106	R	A	-2.5251
107	C	A	-2.5128
108	K	A	-2.4873
109	R	A	-3.1551
110	Q	A	-2.3131
111	F	A	-1.7072
112	Y	A	-1.7295
113	L	A	-1.7698
114	Y	A	-1.3313
115	K	A	-2.1907
116	G	A	0.0000
117	K	A	-2.1922
118	C	A	0.0000
119	L	A	-0.3364
120	P	A	-0.3948
121	T	A	0.0305
122	C	A	-0.1960
123	P	A	-0.1421
124	P	A	-0.6341
125	G	A	-1.0977
126	T	A	-0.9606
127	L	A	-0.6589
128	A	A	-1.2949
129	H	A	-2.0752
130	Q	A	-2.5521
131	N	A	-2.6380
132	T	A	-2.4667
133	R	A	-3.5218
134	E	A	-2.6236
135	C	A	0.0000
136	Q	A	-1.5563
137	G	A	-1.7331
138	E	A	-2.3641
139	C	A	-2.2049
140	E	A	-2.5865
141	L	A	-1.3812
142	G	A	-1.1829
143	P	A	-0.6882
144	W	A	-0.3356
145	G	A	-0.6403
146	G	A	-0.4637
147	W	A	-0.3051
148	S	A	-0.1727
149	P	A	-0.4903
150	C	A	-0.7630
151	T	A	-1.2785
152	H	A	-1.7547
153	N	A	-2.1855
154	G	A	-1.9855
155	K	A	-2.5689
156	T	A	-1.7066
157	C	A	0.0000
158	G	A	-1.7050
159	S	A	-0.9625
160	A	A	-0.2376
161	W	A	0.3115
162	G	A	0.0000
163	L	A	-0.7966
164	E	A	-1.1976
165	S	A	-1.1280
166	R	A	-0.7485
167	V	A	-0.0967
168	R	A	-0.8335
169	E	A	-1.9083
170	A	A	-1.6440
171	G	A	-1.9470
172	R	A	-2.6336
173	A	A	-1.9925
174	G	A	-2.0361
175	H	A	-2.4532
176	E	A	-2.6799
177	E	A	-2.1433
178	A	A	-1.7145
179	A	A	-0.8463
180	T	A	-0.6021
181	C	A	-0.9223
182	Q	A	-0.7146
183	V	A	0.3326
184	L	A	0.2487
185	S	A	-0.4089
186	E	A	-1.2363
187	S	A	-1.7124
188	R	A	-2.6589
189	K	A	-2.2137
190	C	A	0.0000
191	P	A	-0.6503
192	I	A	0.0000
193	Q	A	-1.9208
194	R	A	-2.3062
195	P	A	-2.1584
196	C	A	-2.0043
197	P	A	-1.5281
198	G	A	-2.0581
199	E	A	-3.2181
200	R	A	-3.3081
201	S	A	-2.3973
202	P	A	-1.9776
203	G	A	-2.2848
204	Q	A	-3.0354
205	K	A	-3.5987
206	K	A	-3.7911
207	G	A	-3.5267
208	R	A	-4.1166
209	K	A	-4.5742
210	D	A	-4.6314
211	R	A	-4.2633
212	R	A	-4.1036
213	P	A	-3.2301
214	R	A	-3.9639
215	K	A	-4.4991
216	D	A	-4.2187
217	R	A	-4.0468
218	K	A	-3.1719
219	L	A	-1.4575
220	D	A	-2.8795
221	R	A	-3.2347
222	R	A	-2.5488
223	L	A	-0.8308
224	D	A	-1.1639
225	V	A	-0.2828
226	R	A	-2.0256
227	P	A	-2.1421
228	R	A	-2.9589
229	Q	A	-2.4436
230	P	A	-1.3213
231	G	A	-0.6686
232	L	A	0.5030
233	Q	A	-0.7437
234	P	A	-0.6538