Project name: beta casein

Chain sequence(s)	A: MKVLILACLVALALARELEELNVPGEIVESLSSSEESITRINKKIEKFQSEEQQQTEDELQDKIHPFAQTQSLVYPFPGPIPNSLPQNIPPLTQTPVVVPPFLQPEVMGVSKVKEAMAPKHKEMPFPKYPVEPFTESQSLTLTDVENLHLPLPLLQSWMHQPHQPLPPTVMFPPQSVLSLSQSKVLPVPQKAVPYPQRDMPIQAFLLYQEPVLGPVRGPFPIIV
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:55)

• Minimal score value: -4.9465
• Maximal score value: 4.1424
• Average score: 0.0055
• Total score value: 1.2301

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	1.6845
2	K	A	0.7662
3	V	A	2.9669
4	L	A	3.5893
5	I	A	3.4105
6	L	A	3.5331
7	A	A	3.0698
8	C	A	3.6528
9	L	A	4.1424
10	V	A	3.2913
11	A	A	2.4526
12	L	A	2.5322
13	A	A	1.1616
14	L	A	1.0792
15	A	A	-0.1296
16	R	A	-2.5024
17	E	A	-2.5634
18	L	A	-0.8239
19	E	A	-2.9869
20	E	A	-2.9972
21	L	A	-1.0298
22	N	A	-1.3759
23	V	A	0.5631
24	P	A	0.0371
25	G	A	-0.3247
26	E	A	-0.7441
27	I	A	1.7933
28	V	A	1.5920
29	E	A	-0.5200
30	S	A	0.2781
31	L	A	1.0018
32	S	A	-0.7757
33	S	A	-1.1954
34	S	A	-1.1972
35	E	A	-2.1250
36	E	A	-2.5694
37	S	A	-1.4612
38	I	A	-0.3885
39	T	A	-1.6417
40	R	A	-2.5977
41	I	A	-0.7564
42	N	A	-1.8281
43	K	A	-3.0937
44	K	A	-2.1540
45	I	A	-0.9639
46	E	A	-3.3249
47	K	A	-3.1360
48	F	A	-2.0283
49	Q	A	-3.3584
50	S	A	-3.4882
51	E	A	-4.4045
52	E	A	-4.7480
53	Q	A	-4.5088
54	Q	A	-4.7522
55	Q	A	-4.9238
56	T	A	-3.8750
57	E	A	-4.5877
58	D	A	-4.9465
59	E	A	-4.1282
60	L	A	-2.3622
61	Q	A	-3.3450
62	D	A	-3.6736
63	K	A	-2.3993
64	I	A	-0.1240
65	H	A	-1.1584
66	P	A	-0.4817
67	F	A	1.0185
68	A	A	0.0542
69	Q	A	-0.9242
70	T	A	-0.3940
71	Q	A	-0.5827
72	S	A	0.3743
73	L	A	2.1244
74	V	A	3.0662
75	Y	A	2.9760
76	P	A	1.8468
77	F	A	2.1477
78	P	A	0.7495
79	G	A	0.3001
80	P	A	0.4309
81	I	A	1.2378
82	P	A	0.1043
83	N	A	-0.6089
84	S	A	-0.0836
85	L	A	0.4700
86	P	A	-0.3338
87	Q	A	-1.1253
88	N	A	-0.8542
89	I	A	1.1447
90	P	A	0.5464
91	P	A	0.5386
92	L	A	1.3065
93	T	A	-0.0586
94	Q	A	-0.6846
95	T	A	0.0733
96	P	A	1.0052
97	V	A	2.7731
98	V	A	3.3147
99	V	A	3.3583
100	P	A	1.8974
101	P	A	1.4212
102	F	A	2.4271
103	L	A	1.7163
104	Q	A	-0.4659
105	P	A	-0.4998
106	E	A	-1.0272
107	V	A	1.2665
108	M	A	1.5257
109	G	A	0.8606
110	V	A	1.6627
111	S	A	-0.0180
112	K	A	-1.1926
113	V	A	-0.2621
114	K	A	-2.0017
115	E	A	-2.0430
116	A	A	-0.5980
117	M	A	0.0727
118	A	A	-0.3877
119	P	A	-1.2977
120	K	A	-2.8593
121	H	A	-3.0996
122	K	A	-3.3323
123	E	A	-2.4336
124	M	A	-0.0694
125	P	A	0.1491
126	F	A	1.4373
127	P	A	0.3240
128	K	A	-0.4387
129	Y	A	0.8144
130	P	A	0.1640
131	V	A	1.0679
132	E	A	-0.4335
133	P	A	-0.0100
134	F	A	0.8473
135	T	A	-0.5913
136	E	A	-1.8259
137	S	A	-1.2380
138	Q	A	-1.3145
139	S	A	-0.1874
140	L	A	1.2703
141	T	A	0.9851
142	L	A	1.5382
143	T	A	-0.0366
144	D	A	-0.8406
145	V	A	0.6860
146	E	A	-1.5078
147	N	A	-1.4046
148	L	A	0.5293
149	H	A	0.1699
150	L	A	1.7861
151	P	A	1.4436
152	L	A	2.0458
153	P	A	1.1816
154	L	A	1.9784
155	L	A	2.4580
156	Q	A	0.7443
157	S	A	0.4474
158	W	A	1.3190
159	M	A	0.7504
160	H	A	-1.1729
161	Q	A	-1.7606
162	P	A	-1.8615
163	H	A	-2.0151
164	Q	A	-1.6775
165	P	A	-0.4988
166	L	A	0.7372
167	P	A	0.3750
168	P	A	0.6125
169	T	A	1.4366
170	V	A	2.6642
171	M	A	2.7180
172	F	A	2.5816
173	P	A	0.7285
174	P	A	-0.1709
175	Q	A	-0.5554
176	S	A	0.2788
177	V	A	2.0498
178	L	A	2.4543
179	S	A	1.5331
180	L	A	1.3875
181	S	A	-0.1632
182	Q	A	-1.2679
183	S	A	-0.8675
184	K	A	-0.9431
185	V	A	1.6682
186	L	A	2.2994
187	P	A	1.3291
188	V	A	1.6221
189	P	A	-0.3612
190	Q	A	-1.4318
191	K	A	-1.6472
192	A	A	-0.1876
193	V	A	1.3557
194	P	A	0.7960
195	Y	A	0.9782
196	P	A	-0.6602
197	Q	A	-2.3825
198	R	A	-3.1575
199	D	A	-2.7948
200	M	A	-1.1552
201	P	A	0.1422
202	I	A	1.9932
203	Q	A	0.9985
204	A	A	1.6772
205	F	A	2.6655
206	L	A	2.6275
207	L	A	2.5159
208	Y	A	1.5689
209	Q	A	-0.1063
210	E	A	-0.8940
211	P	A	-0.0165
212	V	A	1.5611
213	L	A	2.1503
214	G	A	1.0092
215	P	A	0.4710
216	V	A	0.7690
217	R	A	-1.0991
218	G	A	-0.5331
219	P	A	0.4269
220	F	A	2.0775
221	P	A	2.3045
222	I	A	3.8038
223	I	A	4.0186
224	V	A	3.2452