Project name: PRL_1 [mutate: CS4A]

Chain sequence(s)	A: LPICPGGAARCQVTLRDLFDRAVVLSHYIHNLSSEMFSEFDKRYTHGRGFITKAINSCHTSSLATPEDKEQAQQMNQKDFLSLIVSILRSWNEPLYHLVTEVRGMQEAPEAILSKAVEIEEQTKRLLEGMELIVSQVHPETKENEIYPVWSGLPSLQMADEESRLSAYYNLLHCLRRDSHKIDNYLKLLKCRIIHNNNC
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	CS4A
Energy difference between WT (input) and mutated protein (by FoldX)	0.580904 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                                                       (00:03:18)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:22)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:52)

• Minimal score value: -4.3301
• Maximal score value: 2.1186
• Average score: -1.0124
• Total score value: -201.4611

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	L	A	1.8708
2	P	A	1.3018
3	I	A	2.1186
4	S	A	0.4547	mutated: CS4A
5	P	A	-0.0767
6	G	A	-0.6165
7	G	A	-0.9720
8	A	A	-1.0908
9	A	A	-1.0410
10	R	A	-1.8210
11	C	A	-0.8157
12	Q	A	-0.3554
13	V	A	0.9818
14	T	A	-0.0143
15	L	A	-0.5467
16	R	A	-1.8581
17	D	A	-1.3947
18	L	A	-0.9486
19	F	A	0.0000
20	D	A	-1.9083
21	R	A	-1.9998
22	A	A	0.0000
23	V	A	-0.2153
24	V	A	0.9561
25	L	A	0.3064
26	S	A	0.0000
27	H	A	-0.1492
28	Y	A	0.6421
29	I	A	0.0000
30	H	A	-1.7898
31	N	A	-1.7898
32	L	A	0.0000
33	S	A	0.0000
34	S	A	-2.0272
35	E	A	-2.3993
36	M	A	0.0000
37	F	A	0.0000
38	S	A	-2.2267
39	E	A	-2.4661
40	F	A	0.0000
41	D	A	-2.3818
42	K	A	-3.3731
43	R	A	-3.1866
44	Y	A	-2.3308
45	T	A	0.0000
46	H	A	-2.7691
47	G	A	-1.4913
48	R	A	-1.1462
49	G	A	-0.1820
50	F	A	0.9981
51	I	A	0.0568
52	T	A	-0.2520
53	K	A	-1.0545
54	A	A	-0.5488
55	I	A	-0.2045
56	N	A	-0.9010
57	S	A	-0.5508
58	C	A	0.0000
59	H	A	-0.2821
60	T	A	0.0000
61	S	A	-0.6899
62	S	A	-0.0727
63	L	A	0.3673
64	A	A	-0.4059
65	T	A	-0.9802
66	P	A	0.0000
67	E	A	-3.3624
68	D	A	-4.3076
69	K	A	-4.2715
70	E	A	-4.3301
71	Q	A	-3.8486
72	A	A	-3.6505
73	Q	A	-3.5888
74	Q	A	-3.2461
75	M	A	-2.6797
76	N	A	-2.8049
77	Q	A	-2.7526
78	K	A	-2.1265
79	D	A	-2.0971
80	F	A	0.0000
81	L	A	0.0000
82	S	A	-0.9011
83	L	A	0.0000
84	I	A	0.0000
85	V	A	0.0000
86	S	A	0.0000
87	I	A	0.0000
88	L	A	0.0000
89	R	A	-0.3305
90	S	A	0.3357
91	W	A	0.0000
92	N	A	-1.2796
93	E	A	-0.8927
94	P	A	0.0000
95	L	A	0.0000
96	Y	A	0.5159
97	H	A	-0.1086
98	L	A	0.0000
99	V	A	0.0000
100	T	A	-0.5679
101	E	A	-1.1614
102	V	A	0.0000
103	R	A	-2.8804
104	G	A	-2.1749
105	M	A	-2.1679
106	Q	A	-2.7052
107	E	A	-2.9422
108	A	A	0.0000
109	P	A	-2.5563
110	E	A	-2.6331
111	A	A	-1.4983
112	I	A	0.0000
113	L	A	-1.4127
114	S	A	-1.2077
115	K	A	-1.6985
116	A	A	0.0000
117	V	A	-1.0179
118	E	A	-1.8142
119	I	A	0.0000
120	E	A	-1.8342
121	E	A	-2.6504
122	Q	A	-1.9025
123	T	A	0.0000
124	K	A	-3.0009
125	R	A	-3.4706
126	L	A	0.0000
127	L	A	0.0000
128	E	A	-2.8071
129	G	A	0.0000
130	M	A	0.0000
131	E	A	-2.2017
132	L	A	-0.6650
133	I	A	0.0000
134	V	A	0.0000
135	S	A	-1.8958
136	Q	A	-1.3264
137	V	A	-0.4163
138	H	A	-1.5297
139	P	A	-2.0279
140	E	A	-2.8767
141	T	A	-2.8631
142	K	A	-3.4904
143	E	A	-3.4093
144	N	A	-2.1665
145	E	A	-0.9780
146	I	A	1.7603
147	Y	A	1.9934
148	P	A	1.6104
149	V	A	1.9714
150	W	A	0.7542
151	S	A	0.1566
152	G	A	-0.0801
153	L	A	-0.2579
154	P	A	-0.3965
155	S	A	-0.5193
156	L	A	-0.5509
157	Q	A	-1.3605
158	M	A	-1.3358
159	A	A	-1.5813
160	D	A	-2.9475
161	E	A	-2.7412
162	E	A	-2.4024
163	S	A	-1.8826
164	R	A	-1.7260
165	L	A	0.0000
166	S	A	-0.5079
167	A	A	0.0000
168	Y	A	0.0000
169	Y	A	0.0000
170	N	A	-0.4618
171	L	A	0.0000
172	L	A	0.0000
173	H	A	-1.2662
174	C	A	0.0000
175	L	A	0.0000
176	R	A	-2.8463
177	R	A	-2.9613
178	D	A	0.0000
179	S	A	0.0000
180	H	A	-2.2176
181	K	A	-1.7593
182	I	A	0.0000
183	D	A	0.0000
184	N	A	-1.0158
185	Y	A	0.0000
186	L	A	0.0000
187	K	A	-1.2221
188	L	A	-0.8287
189	L	A	-0.9045
190	K	A	-1.7784
191	C	A	-1.9866
192	R	A	-2.4925
193	I	A	-1.2738
194	I	A	-1.4216
195	H	A	-2.4115
196	N	A	-2.8242
197	N	A	-2.5305
198	N	A	-1.6973
199	C	A	-0.5673