Project name: C1Q_Alpha [mutate: RW161A]

Chain sequence(s)	A: MRPLLVLLLLGLAAGSPPLDDNKIPSLCPGHPGLPGTPGHHGSQGLPGRDGRDGRDGAPGAPGEKGEGGRPGLPGPRGDPGPRGEAGPAGPTGPAGECSVPPRSAFSAKRSESRVPPPSDAPLPFDRVLVNEQGHYDAVTGKFTCQVPGVYYFAVHATVYRASLQFDLVKNGESIASFFQFFGGWPKPASLSGGAMVRLEPEDQVWVQVGVGDYIGIYASIKTDSTFSGFLVYSDWHSSPVFA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	RW161A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.369159 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:01:20)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:31)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)

• Minimal score value: -3.9445
• Maximal score value: 4.3474
• Average score: -0.4912
• Total score value: -119.3661

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	0.7411
2	R	A	-0.4177
3	P	A	0.9163
4	L	A	2.9579
5	L	A	2.8851
6	V	A	3.1414
7	L	A	4.0800
8	L	A	4.3474
9	L	A	4.3434
10	L	A	3.8707
11	G	A	2.4529
12	L	A	2.6912
13	A	A	1.4909
14	A	A	0.5794
15	G	A	-0.0844
16	S	A	-0.0545
17	P	A	-0.5020
18	P	A	-0.5542
19	L	A	-0.2919
20	D	A	-2.7114
21	D	A	-3.0980
22	N	A	-2.6337
23	K	A	-2.3247
24	I	A	0.6148
25	P	A	0.4558
26	S	A	0.7738
27	L	A	2.4632
28	C	A	1.0648
29	P	A	0.1228
30	G	A	-1.0225
31	H	A	-1.3683
32	P	A	-0.8502
33	G	A	-0.5213
34	L	A	0.8187
35	P	A	0.0044
36	G	A	-0.5925
37	T	A	-0.5735
38	P	A	-1.0608
39	G	A	-2.0440
40	H	A	-1.9595
41	H	A	-2.3417
42	G	A	-2.1350
43	S	A	-1.3498
44	Q	A	-1.5223
45	G	A	-0.8785
46	L	A	0.5412
47	P	A	-0.6609
48	G	A	-1.7244
49	R	A	-3.1620
50	D	A	-3.7223
51	G	A	-3.2765
52	R	A	-3.9445
53	D	A	-3.9169
54	G	A	-3.2609
55	R	A	-3.6621
56	D	A	-3.3012
57	G	A	-1.8471
58	A	A	-1.0015
59	P	A	-0.8756
60	G	A	-0.6680
61	A	A	-0.4478
62	P	A	-1.3242
63	G	A	-2.0038
64	E	A	-3.2502
65	K	A	-3.4806
66	G	A	-2.8795
67	E	A	-3.2362
68	G	A	-2.4529
69	G	A	-2.2304
70	R	A	-2.4509
71	P	A	-1.2030
72	G	A	-0.4967
73	L	A	0.7349
74	P	A	-0.1996
75	G	A	-0.9567
76	P	A	-1.5816
77	R	A	-2.8480
78	G	A	-2.6793
79	D	A	-2.7593
80	P	A	-2.1171
81	G	A	-2.1454
82	P	A	-2.0610
83	R	A	-2.9818
84	G	A	-2.8248
85	E	A	-2.6909
86	A	A	-1.6028
87	G	A	-1.3233
88	P	A	-0.8632
89	A	A	-0.5836
90	G	A	-0.7610
91	P	A	-0.7467
92	T	A	-0.8434
93	G	A	-1.1906
94	P	A	-0.9892
95	A	A	-0.7647
96	G	A	-1.0206
97	E	A	-1.3453
98	C	A	0.5734
99	S	A	0.7412
100	V	A	1.2358
101	P	A	0.2904
102	P	A	-0.5689
103	R	A	-1.5721
104	S	A	0.0000
105	A	A	0.0650
106	F	A	0.0000
107	S	A	1.0627
108	A	A	0.0000
109	K	A	-1.5462
110	R	A	-1.9128
111	S	A	-2.1015
112	E	A	-1.9860
113	S	A	-1.3681
114	R	A	-1.4510
115	V	A	0.4721
116	P	A	-0.0216
117	P	A	0.0000
118	P	A	-0.6360
119	S	A	-1.4204
120	D	A	-2.0733
121	A	A	-1.1575
122	P	A	-0.5239
123	L	A	0.0000
124	P	A	-0.7008
125	F	A	0.0000
126	D	A	-1.6064
127	R	A	-1.3628
128	V	A	0.7820
129	L	A	1.8920
130	V	A	1.6526
131	N	A	-0.2527
132	E	A	-1.9210
133	Q	A	-1.8015
134	G	A	-1.4681
135	H	A	-1.3381
136	Y	A	0.0000
137	D	A	-0.9526
138	A	A	-0.6209
139	V	A	0.7729
140	T	A	0.1363
141	G	A	0.0000
142	K	A	-0.6222
143	F	A	0.0000
144	T	A	-1.7375
145	C	A	0.0000
146	Q	A	-2.0837
147	V	A	0.0000
148	P	A	0.0000
149	G	A	0.0000
150	V	A	0.6826
151	Y	A	0.0000
152	Y	A	1.7031
153	F	A	0.0000
154	A	A	0.0699
155	V	A	0.0000
156	H	A	-1.2977
157	A	A	0.0000
158	T	A	0.0000
159	V	A	0.0000
160	Y	A	0.8602
161	W	A	1.2367	mutated: RW161A
162	A	A	0.8865
163	S	A	1.2109
164	L	A	0.0000
165	Q	A	0.0000
166	F	A	0.0000
167	D	A	-0.4555
168	L	A	0.0000
169	V	A	0.0000
170	K	A	-1.8882
171	N	A	-2.5515
172	G	A	-2.3152
173	E	A	-2.5119
174	S	A	-1.3538
175	I	A	-0.1712
176	A	A	-0.0471
177	S	A	0.2573
178	F	A	0.9469
179	F	A	2.4081
180	Q	A	1.7251
181	F	A	2.2997
182	F	A	1.2830
183	G	A	0.3844
184	G	A	-0.0201
185	W	A	-0.1300
186	P	A	-0.7394
187	K	A	-1.4845
188	P	A	-0.4822
189	A	A	0.0455
190	S	A	-0.3095
191	L	A	0.0000
192	S	A	-0.3872
193	G	A	-0.1282
194	G	A	0.0492
195	A	A	0.6808
196	M	A	1.4375
197	V	A	0.5734
198	R	A	-0.8475
199	L	A	0.0000
200	E	A	-2.8169
201	P	A	-2.3144
202	E	A	-2.8846
203	D	A	-2.5086
204	Q	A	-1.9406
205	V	A	0.0000
206	W	A	0.0000
207	V	A	0.0000
208	Q	A	-0.8378
209	V	A	0.0000
210	G	A	-0.8445
211	V	A	-0.1727
212	G	A	-1.1898
213	D	A	-1.5060
214	Y	A	0.4961
215	I	A	0.0771
216	G	A	0.0000
217	I	A	0.0000
218	Y	A	-0.3737
219	A	A	0.0000
220	S	A	-0.6005
221	I	A	0.5899
222	K	A	-1.0967
223	T	A	-1.2214
224	D	A	-2.0438
225	S	A	0.0000
226	T	A	-0.8699
227	F	A	0.0000
228	S	A	0.5695
229	G	A	0.0000
230	F	A	1.7168
231	L	A	1.3367
232	V	A	1.9458
233	Y	A	1.3912
234	S	A	-0.2188
235	D	A	-0.7553
236	W	A	-0.1615
237	H	A	-0.9352
238	S	A	-0.2337
239	S	A	0.6095
240	P	A	1.0765
241	V	A	2.9626
242	F	A	2.7181
243	A	A	1.3419