Project name: mKRC2 - 1st cassette

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARYRLEDIVTYHCSQGLVLRGSQKRKCYRGAMRGKLIVQCPIDPKNVPKYDLHESFSLVLGPDDPVEAVLGDVTTATTEEKLRPPNIPRFSSDFFYPKSLIRRDAHRQFRDYCAVCSRWEWPGAPKPLRKQDEYHMVHLLCASRSPPSSPKSETESHSNMRCTCWVIEDEDGAAAAAYPYDVPDYA
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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:00)

• Minimal score value: -4.1189
• Maximal score value: 3.4773
• Average score: -0.6423
• Total score value: -136.8058

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	0.3333
2	D	A	-1.1871
3	A	A	-0.7781
4	M	A	-0.6835
5	K	A	-2.2391
6	R	A	-2.0630
7	G	A	-0.6458
8	L	A	1.3836
9	C	A	2.1533
10	C	A	2.7977
11	V	A	3.4773
12	L	A	2.7578
13	L	A	1.2491
14	L	A	0.0985
15	C	A	0.0000
16	G	A	-0.6979
17	A	A	-0.3733
18	V	A	0.0000
19	F	A	1.5124
20	V	A	0.6676
21	S	A	-0.2440
22	P	A	-0.7004
23	S	A	-0.9187
24	Q	A	-1.5854
25	E	A	-1.6419
26	I	A	-0.6185
27	H	A	-1.4643
28	A	A	-1.5145
29	R	A	-2.2820
30	Y	A	-1.6554
31	R	A	-2.1224
32	L	A	-1.3940
33	E	A	-2.0753
34	D	A	-0.8781
35	I	A	0.5000
36	V	A	0.0294
37	T	A	-0.8497
38	Y	A	0.0000
39	H	A	-1.1686
40	C	A	-0.4123
41	S	A	-0.4648
42	Q	A	-1.2398
43	G	A	-0.5322
44	L	A	0.3727
45	V	A	1.2099
46	L	A	-0.3130
47	R	A	-1.7859
48	G	A	-1.6190
49	S	A	-2.2509
50	Q	A	-2.8366
51	K	A	-2.6728
52	R	A	-1.9223
53	K	A	-1.6689
54	C	A	0.0000
55	Y	A	-1.5591
56	R	A	-2.2199
57	G	A	-1.0687
58	A	A	-0.9780
59	M	A	-1.4086
60	R	A	-2.5122
61	G	A	-2.2907
62	K	A	-1.8878
63	L	A	1.0163
64	I	A	0.9007
65	V	A	0.0000
66	Q	A	-0.0477
67	C	A	0.2929
68	P	A	0.4879
69	I	A	1.1406
70	D	A	-0.4287
71	P	A	-0.9520
72	K	A	-2.0578
73	N	A	-1.7086
74	V	A	0.0731
75	P	A	-0.6635
76	K	A	-1.2455
77	Y	A	0.0392
78	D	A	-1.5267
79	L	A	0.0499
80	H	A	-1.3223
81	E	A	-1.8599
82	S	A	0.0076
83	F	A	2.0652
84	S	A	1.9028
85	L	A	3.1928
86	V	A	3.1987
87	L	A	1.6042
88	G	A	-0.2858
89	P	A	-1.3106
90	D	A	-2.5506
91	D	A	-2.4311
92	P	A	-1.0586
93	V	A	0.3089
94	E	A	-0.5626
95	A	A	0.8276
96	V	A	1.9605
97	L	A	1.8312
98	G	A	0.2852
99	D	A	-0.6550
100	V	A	0.9377
101	T	A	0.2255
102	T	A	0.1620
103	A	A	-0.2651
104	T	A	-1.0605
105	T	A	-1.8025
106	E	A	-3.1581
107	E	A	-3.5241
108	K	A	-2.8230
109	L	A	-1.0484
110	R	A	-2.2735
111	P	A	-1.1250
112	P	A	-0.9132
113	N	A	-1.2010
114	I	A	0.3369
115	P	A	-0.1611
116	R	A	-0.8576
117	F	A	0.8171
118	S	A	0.2822
119	S	A	-0.1887
120	D	A	-0.0038
121	F	A	2.2703
122	F	A	2.6483
123	Y	A	2.5379
124	P	A	0.7763
125	K	A	-0.9948
126	S	A	-1.0315
127	L	A	-0.3501
128	I	A	-0.3245
129	R	A	-2.7595
130	R	A	-3.2312
131	D	A	-3.1583
132	A	A	-2.3559
133	H	A	-3.4708
134	R	A	-4.1189
135	Q	A	-2.9554
136	F	A	-1.5007
137	R	A	-2.2577
138	D	A	-2.1021
139	Y	A	0.2364
140	C	A	0.6101
141	A	A	0.7154
142	V	A	1.4981
143	C	A	0.0000
144	S	A	-0.6515
145	R	A	-1.8770
146	W	A	-1.3299
147	E	A	-1.6896
148	W	A	-0.1605
149	P	A	-0.3854
150	G	A	-0.7929
151	A	A	-0.5980
152	P	A	-0.8665
153	K	A	-1.8455
154	P	A	-1.0595
155	L	A	-0.8617
156	R	A	-2.9783
157	K	A	-3.2703
158	Q	A	-2.8930
159	D	A	-1.8322
160	E	A	-2.1562
161	Y	A	0.1403
162	H	A	-0.1834
163	M	A	1.4805
164	V	A	2.2678
165	H	A	1.0842
166	L	A	1.7125
167	L	A	1.4819
168	C	A	0.5376
169	A	A	-0.0322
170	S	A	-1.1877
171	R	A	-2.2591
172	S	A	-1.4927
173	P	A	-1.0783
174	P	A	-0.8450
175	S	A	-0.8575
176	S	A	-0.9071
177	P	A	-1.5111
178	K	A	-2.3914
179	S	A	-2.1916
180	E	A	-2.7981
181	T	A	-2.2517
182	E	A	-2.6924
183	S	A	-2.0653
184	H	A	-1.9214
185	S	A	-1.6855
186	N	A	-1.8343
187	M	A	-1.2415
188	R	A	-2.1290
189	C	A	-1.1310
190	T	A	-0.1394
191	C	A	1.2422
192	W	A	2.0301
193	V	A	2.3321
194	I	A	0.7281
195	E	A	-1.8365
196	D	A	-3.2055
197	E	A	-3.9954
198	D	A	-3.5137
199	G	A	-2.2093
200	A	A	-1.3171
201	A	A	-0.8316
202	A	A	-0.5819
203	A	A	0.4628
204	A	A	1.2113
205	Y	A	1.3579
206	P	A	0.7690
207	Y	A	1.1458
208	D	A	-0.4686
209	V	A	0.8790
210	P	A	-0.1571
211	D	A	-1.0029
212	Y	A	0.6586
213	A	A	0.1932