Project name: KPC 1st cassette - MHCII

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARRNLVFSIDLGPFSFPFYLQRIIRLSEEEENSAFESVPNSVQSPELDPESTALGSALGGQSSPVSLSPTSELLQRLPHTFKKQPLHQYARRPLFPLRAPLCSRVPSPWLLHSSPPAPGPPGALPNCAIQSGQTAISATFTSVVDQDGGVHVQPSLPGTTSGSLGSVPGAPAPPAASGKSCGVIAMPLAGQATHRVHMEVMPYPYDVPDYA
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                                          (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -4.5008
• Maximal score value: 4.7362
• Average score: 0.1586
• Total score value: 37.7535

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	-0.1344
2	D	A	-2.0586
3	A	A	-1.1571
4	M	A	-0.6176
5	K	A	-2.0650
6	R	A	-1.7394
7	G	A	0.0348
8	L	A	1.7014
9	C	A	2.1830
10	C	A	2.8799
11	V	A	4.1866
12	L	A	4.3970
13	L	A	4.5879
14	L	A	4.7362
15	C	A	3.8869
16	G	A	3.2376
17	A	A	3.2392
18	V	A	3.5795
19	F	A	2.8704
20	V	A	2.7662
21	S	A	1.0801
22	P	A	-0.1805
23	S	A	-0.8550
24	Q	A	-1.6964
25	E	A	-1.8090
26	I	A	-0.1509
27	H	A	-1.2101
28	A	A	-1.4019
29	R	A	-1.9640
30	R	A	-1.5690
31	N	A	-1.0078
32	L	A	0.3962
33	V	A	1.9531
34	F	A	1.5226
35	S	A	1.0115
36	I	A	1.0453
37	D	A	-0.5160
38	L	A	1.4333
39	G	A	0.5487
40	P	A	0.7195
41	F	A	2.3189
42	S	A	1.6293
43	F	A	2.7570
44	P	A	1.9982
45	F	A	2.7449
46	Y	A	2.1623
47	L	A	1.0214
48	Q	A	-0.5869
49	R	A	-0.9802
50	I	A	0.9917
51	I	A	1.5570
52	R	A	-0.2573
53	L	A	0.5726
54	S	A	-1.3527
55	E	A	-3.3764
56	E	A	-4.0625
57	E	A	-4.5008
58	E	A	-4.0792
59	N	A	-2.7027
60	S	A	-1.2226
61	A	A	-0.0680
62	F	A	0.7608
63	E	A	-0.5270
64	S	A	0.1119
65	V	A	0.8952
66	P	A	-0.1006
67	N	A	-0.7940
68	S	A	-0.3285
69	V	A	0.7040
70	Q	A	-0.6782
71	S	A	-1.0105
72	P	A	-1.1260
73	E	A	-1.7554
74	L	A	-0.3265
75	D	A	-1.9504
76	P	A	-1.8325
77	E	A	-2.4599
78	S	A	-1.4780
79	T	A	-0.2059
80	A	A	0.7341
81	L	A	1.2912
82	G	A	0.2084
83	S	A	0.2773
84	A	A	0.5782
85	L	A	1.1967
86	G	A	-0.2290
87	G	A	-1.0060
88	Q	A	-1.6844
89	S	A	-1.0992
90	S	A	-0.3548
91	P	A	0.5595
92	V	A	1.8643
93	S	A	1.3045
94	L	A	1.6853
95	S	A	0.5061
96	P	A	-0.3199
97	T	A	-0.4942
98	S	A	-0.5453
99	E	A	-1.0269
100	L	A	0.6961
101	L	A	0.9592
102	Q	A	-0.9213
103	R	A	-1.2002
104	L	A	0.1659
105	P	A	-0.3534
106	H	A	-0.5694
107	T	A	-0.2011
108	F	A	0.1219
109	K	A	-2.0489
110	K	A	-2.3077
111	Q	A	-2.0368
112	P	A	-1.0705
113	L	A	0.4131
114	H	A	-0.8831
115	Q	A	-1.3361
116	Y	A	-0.0945
117	A	A	-1.0837
118	R	A	-2.5919
119	R	A	-2.0653
120	P	A	-0.4001
121	L	A	1.8046
122	F	A	2.3889
123	P	A	1.2888
124	L	A	1.2552
125	R	A	-0.6689
126	A	A	-0.0393
127	P	A	0.4515
128	L	A	1.1905
129	C	A	0.9930
130	S	A	0.1760
131	R	A	-0.7380
132	V	A	0.7201
133	P	A	0.3291
134	S	A	0.8019
135	P	A	1.1856
136	W	A	1.9691
137	L	A	2.3677
138	L	A	2.0125
139	H	A	0.2274
140	S	A	-0.0142
141	S	A	-0.3692
142	P	A	-0.6720
143	P	A	-0.5735
144	A	A	-0.4341
145	P	A	-0.6497
146	G	A	-0.7153
147	P	A	-0.6079
148	P	A	-0.5299
149	G	A	-0.3331
150	A	A	0.0627
151	L	A	0.9668
152	P	A	-0.0105
153	N	A	-0.2917
154	C	A	0.6777
155	A	A	0.5758
156	I	A	1.0261
157	Q	A	-0.6404
158	S	A	-0.8285
159	G	A	-1.1578
160	Q	A	-1.1028
161	T	A	-0.1651
162	A	A	0.7888
163	I	A	1.6724
164	S	A	1.1447
165	A	A	1.1453
166	T	A	1.2212
167	F	A	2.6373
168	T	A	1.3227
169	S	A	1.9852
170	V	A	2.6506
171	V	A	2.0291
172	D	A	-0.7437
173	Q	A	-1.8811
174	D	A	-2.4280
175	G	A	-1.0949
176	G	A	0.0571
177	V	A	1.9151
178	H	A	1.0734
179	V	A	2.1135
180	Q	A	0.4652
181	P	A	0.6047
182	S	A	0.9213
183	L	A	1.3107
184	P	A	0.3764
185	G	A	-0.2588
186	T	A	-0.2784
187	T	A	-0.5320
188	S	A	-0.4507
189	G	A	-0.3809
190	S	A	0.1381
191	L	A	1.0350
192	G	A	0.5222
193	S	A	0.6093
194	V	A	1.3270
195	P	A	0.2563
196	G	A	-0.2160
197	A	A	-0.1203
198	P	A	-0.4311
199	A	A	-0.2836
200	P	A	-0.3813
201	P	A	-0.3792
202	A	A	-0.2172
203	A	A	-0.5075
204	S	A	-0.9058
205	G	A	-1.1325
206	K	A	-1.7835
207	S	A	-0.3653
208	C	A	0.2531
209	G	A	0.7996
210	V	A	2.3267
211	I	A	2.3797
212	A	A	1.1011
213	M	A	1.1001
214	P	A	0.6077
215	L	A	1.0974
216	A	A	0.3125
217	G	A	-0.6068
218	Q	A	-1.2529
219	A	A	-0.8396
220	T	A	-0.9681
221	H	A	-1.4818
222	R	A	-1.6912
223	V	A	-0.5813
224	H	A	-0.7861
225	M	A	0.4984
226	E	A	-0.6738
227	V	A	1.1681
228	M	A	1.3035
229	P	A	0.8565
230	Y	A	1.3572
231	P	A	0.8177
232	Y	A	1.1561
233	D	A	-0.4708
234	V	A	0.8571
235	P	A	-0.1603
236	D	A	-0.9789
237	Y	A	0.6509
238	A	A	0.1570