Project name: C1Q_Alpha [mutate: RW161A] [mutate: SR163A]

Chain sequence(s)	A: MRPLLVLLLLGLAAGSPPLDDNKIPSLCPGHPGLPGTPGHHGSQGLPGRDGRDGRDGAPGAPGEKGEGGRPGLPGPRGDPGPRGEAGPAGPTGPAGECSVPPRSAFSAKRSESRVPPPSDAPLPFDRVLVNEQGHYDAVTGKFTCQVPGVYYFAVHATVYWASLQFDLVKNGESIASFFQFFGGWPKPASLSGGAMVRLEPEDQVWVQVGVGDYIGIYASIKTDSTFSGFLVYSDWHSSPVFA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SR163A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.831729 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                                                       (00:01:03)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:11)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -3.9445
• Maximal score value: 4.326
• Average score: -0.5247
• Total score value: -127.5002

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	0.7360
2	R	A	-0.4297
3	P	A	0.8959
4	L	A	2.9406
5	L	A	2.8629
6	V	A	3.0777
7	L	A	4.0491
8	L	A	4.3256
9	L	A	4.3260
10	L	A	3.8554
11	G	A	2.4444
12	L	A	2.6920
13	A	A	1.4918
14	A	A	0.5802
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	0.2912
102	P	A	-0.5685
103	R	A	-1.5727
104	S	A	0.0000
105	A	A	0.0620
106	F	A	0.0000
107	S	A	1.0494
108	A	A	0.0000
109	K	A	-1.5778
110	R	A	-1.9390
111	S	A	-2.1211
112	E	A	-2.0061
113	S	A	-1.3699
114	R	A	-1.4501
115	V	A	0.4757
116	P	A	-0.0116
117	P	A	0.0000
118	P	A	-0.6333
119	S	A	-1.4469
120	D	A	-2.0640
121	A	A	-1.1576
122	P	A	-0.5225
123	L	A	0.0000
124	P	A	-0.6979
125	F	A	0.0000
126	D	A	-1.6004
127	R	A	-1.3651
128	V	A	0.7656
129	L	A	1.8616
130	V	A	1.6254
131	N	A	-0.2691
132	E	A	-1.9286
133	Q	A	-1.8058
134	G	A	-1.4765
135	H	A	-1.3437
136	Y	A	0.0000
137	D	A	-0.9724
138	A	A	-0.6259
139	V	A	0.7693
140	T	A	0.1317
141	G	A	0.0000
142	K	A	-0.6192
143	F	A	0.0000
144	T	A	-1.7391
145	C	A	0.0000
146	Q	A	-2.0879
147	V	A	0.0000
148	P	A	0.0000
149	G	A	0.0000
150	V	A	0.6858
151	Y	A	0.0000
152	Y	A	1.7060
153	F	A	0.0000
154	A	A	0.0751
155	V	A	0.0000
156	H	A	-1.2934
157	A	A	0.0000
158	T	A	0.0000
159	V	A	0.0000
160	Y	A	0.6132
161	W	A	0.9513
162	A	A	0.2572
163	R	A	-0.0621	mutated: SR163A
164	L	A	0.0000
165	Q	A	0.0000
166	F	A	0.0000
167	D	A	-0.4961
168	L	A	0.0000
169	V	A	0.0000
170	K	A	-1.8831
171	N	A	-2.5510
172	G	A	-2.3152
173	E	A	-2.5120
174	S	A	-1.3540
175	I	A	-0.1737
176	A	A	-0.0494
177	S	A	0.1801
178	F	A	0.8011
179	F	A	1.8744
180	Q	A	1.3083
181	F	A	1.7820
182	F	A	0.7044
183	G	A	0.0211
184	G	A	-0.2767
185	W	A	-0.2445
186	P	A	-0.7909
187	K	A	-1.5036
188	P	A	-0.4917
189	A	A	-0.0906
190	S	A	-0.2899
191	L	A	0.0000
192	S	A	-0.4061
193	G	A	-0.1702
194	G	A	0.0504
195	A	A	0.6739
196	M	A	1.4282
197	V	A	0.5820
198	R	A	-0.8227
199	L	A	0.0000
200	E	A	-2.8159
201	P	A	-2.3154
202	E	A	-2.8847
203	D	A	-2.5024
204	Q	A	-1.9371
205	V	A	0.0000
206	W	A	0.0000
207	V	A	0.0000
208	Q	A	-0.8308
209	V	A	0.0000
210	G	A	-0.8660
211	V	A	-0.2069
212	G	A	-1.2499
213	D	A	-1.8200
214	Y	A	-0.2088
215	I	A	-0.3147
216	G	A	0.0000
217	I	A	0.0000
218	Y	A	-0.3964
219	A	A	0.0000
220	S	A	-0.6310
221	I	A	0.5687
222	K	A	-1.1245
223	T	A	-1.2826
224	D	A	-2.1686
225	S	A	0.0000
226	T	A	-0.8983
227	F	A	0.0000
228	S	A	0.5697
229	G	A	0.0000
230	F	A	1.7166
231	L	A	1.3395
232	V	A	1.9436
233	Y	A	1.3887
234	S	A	-0.2357
235	D	A	-0.7965
236	W	A	-0.1836
237	H	A	-0.9473
238	S	A	-0.2399
239	S	A	0.6026
240	P	A	1.0765
241	V	A	2.9626
242	F	A	2.7116
243	A	A	1.3419