Project name: Herceptin_Test [mutate: LA72H]

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK; K: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK; J: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; W: VVKFMDVYQRSYCHPIETLVDIFQEYPDEIEYIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPK; V: VVKFMDVYQRSYCHPIETLVDIFQEYPDEIEYIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPK
Selected Chain(s)	H,K,J,L,W,V
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LA72H
Energy difference between WT (input) and mutated protein (by FoldX)	2.95926 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:15:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:15:18)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:22:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:35)

• Minimal score value: -3.5718
• Maximal score value: 1.4891
• Average score: -0.7138
• Total score value: -749.4408

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	D	L	-2.1724
2	I	L	0.0000
3	Q	L	-2.0569
4	M	L	0.0000
5	T	L	-0.9357
6	Q	L	0.0000
7	S	L	-0.5008
8	P	L	-0.7107
9	S	L	-1.0143
10	S	L	-1.0595
11	L	L	-0.6640
12	S	L	-0.8624
13	A	L	-0.9205
14	S	L	-0.8230
15	V	L	-0.0383
16	G	L	-0.8315
17	D	L	-1.6925
18	R	L	-2.2922
19	V	L	0.0000
20	T	L	-0.6236
21	I	L	0.0000
22	T	L	-0.5750
23	C	L	0.0000
24	S	L	-1.4742
25	A	L	0.0000
26	S	L	-1.9846
27	Q	L	-2.6898
28	D	L	-2.7674
29	I	L	0.0000
30	S	L	-1.1771
31	N	L	-0.5609
32	Y	L	0.2199
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.3758
39	K	L	-1.9201
40	P	L	-1.6024
41	G	L	-1.8764
42	K	L	-2.5755
43	A	L	-1.5526
44	P	L	0.0000
45	K	L	-1.4570
46	V	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.6669
50	F	L	0.9970
51	T	L	0.0000
52	S	L	0.0316
53	S	L	0.2873
54	L	L	0.3372
55	H	L	-0.3260
56	S	L	-0.3769
57	G	L	-0.5005
58	V	L	-0.3064
59	P	L	-0.3187
60	S	L	-0.3849
61	R	L	-0.7678
62	F	L	0.0000
63	S	L	-0.2936
64	G	L	-0.1420
65	S	L	-0.6797
66	G	L	-1.1455
67	S	L	-1.2855
68	G	L	-1.8508
69	T	L	-2.1219
70	D	L	-2.4862
71	F	L	0.0000
72	T	L	-0.6736
73	L	L	0.0000
74	T	L	-0.6004
75	I	L	0.0000
76	S	L	-1.3619
77	S	L	-1.2147
78	L	L	0.0000
79	Q	L	-0.8907
80	P	L	-1.4315
81	E	L	-1.6180
82	D	L	0.0000
83	F	L	-1.2835
84	A	L	0.0000
85	T	L	0.0000
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0000
92	S	L	-0.3534
93	T	L	-0.2998
94	V	L	-0.1855
95	P	L	-0.4502
96	W	L	0.0000
97	T	L	-0.8903
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.9671
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-2.0568
104	V	L	0.0000
105	E	L	-1.0797
106	I	L	0.0000
107	K	L	-1.1391
108	R	L	-0.8309
109	T	L	-0.0489
110	V	L	0.3942
111	A	L	-0.0290
112	A	L	-0.1182
113	P	L	0.0000
114	S	L	-0.1452
115	V	L	0.0000
116	F	L	0.1141
117	I	L	0.0985
118	F	L	0.0000
119	P	L	-0.5094
120	P	L	-0.8840
121	S	L	-1.9414
122	D	L	-3.0975
123	E	L	-3.2693
124	Q	L	0.0000
125	L	L	-2.3374
126	K	L	-2.9454
127	S	L	-1.8552
128	G	L	-1.3802
129	T	L	-1.1574
130	A	L	0.0000
131	S	L	0.0000
132	V	L	0.0000
133	V	L	0.0000
134	C	L	0.0000
135	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.9024
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	0.0000
142	R	L	-3.0910
143	E	L	-3.2750
144	A	L	-2.3711
145	K	L	-2.5050
146	V	L	-1.1530
147	Q	L	-0.7550
148	W	L	0.0000
149	K	L	-0.8630
150	V	L	0.0000
151	D	L	-2.1876
152	N	L	-1.7199
153	A	L	-0.4003
154	L	L	0.5606
155	Q	L	-0.4596
156	S	L	-0.7291
157	G	L	-1.3620
158	N	L	-1.7578
159	S	L	-1.5068
160	Q	L	-1.4387
161	E	L	-1.6486
162	S	L	-0.8492
163	V	L	-0.7187
164	T	L	-1.1275
165	E	L	-2.2518
166	Q	L	0.0000
167	D	L	-2.0836
168	S	L	-2.1642
169	K	L	-2.5631
170	D	L	-1.9585
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.7171
179	L	L	0.0000
180	T	L	-0.5531
181	L	L	-0.9112
182	S	L	-1.2017
183	K	L	-2.1311
184	A	L	-1.9663
185	D	L	-2.9234
186	Y	L	0.0000
187	E	L	-3.1802
188	K	L	-3.5718
189	H	L	-3.1015
190	K	L	-3.1555
191	V	L	-1.3942
192	Y	L	0.0000
193	A	L	-0.7383
194	C	L	0.0000
195	E	L	-1.2406
196	V	L	0.0000
197	T	L	-1.2847
198	H	L	0.0000
199	Q	L	-1.7415
200	G	L	-0.4370
201	L	L	-0.2463
202	S	L	-0.4779
203	S	L	-0.4092
204	P	L	-0.5857
205	V	L	-0.0776
206	T	L	-0.5585
207	K	L	-0.7390
208	S	L	-0.5820
209	F	L	-0.8989
210	N	L	-1.9298
211	R	L	-2.4571
212	G	L	-2.1066
213	E	L	-2.5138
1	E	H	-1.8561
2	V	H	-0.7178
3	Q	H	-0.8208
4	L	H	0.0000
5	V	H	0.8235
6	E	H	0.0000
7	S	H	-0.4698
8	G	H	-0.8544
9	G	H	-0.7085
10	G	H	-0.4017
11	L	H	-0.1478
12	V	H	0.0000
13	Q	H	-1.6646
14	P	H	-1.6392
15	G	H	-1.5455
16	G	H	-1.3149
17	S	H	-1.4970
18	L	H	-1.3640
19	R	H	-2.2430
20	L	H	0.0000
21	S	H	-0.4170
22	C	H	0.0000
23	A	H	-0.0862
24	A	H	0.0000
25	S	H	-0.7463
26	G	H	-0.9964
27	Y	H	-0.3186
28	T	H	-0.0131
29	F	H	0.0000
30	T	H	0.1285
31	N	H	0.0000
32	Y	H	0.0000
33	G	H	0.0000
34	M	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	-0.6115
39	Q	H	-0.9294
40	A	H	-1.2149
41	P	H	-0.9769
42	G	H	-1.4650
43	K	H	-2.4196
44	G	H	-1.7449
45	L	H	0.0000
46	E	H	-1.3130
47	W	H	0.0000
48	V	H	0.0000
49	G	H	0.0000
50	W	H	0.0000
51	I	H	0.0000
52	N	H	0.0000
53	T	H	0.0000
54	Y	H	0.1279
55	T	H	-0.5434
56	G	H	-1.2168
57	E	H	-2.1527
58	P	H	-1.4272
59	T	H	-0.8849
60	Y	H	-0.9382
61	A	H	0.0000
62	A	H	-1.7356
63	D	H	-2.6084
64	F	H	0.0000
65	K	H	-3.1169
66	R	H	-3.3425
67	R	H	-2.5249
68	F	H	0.0000
69	T	H	-1.2346
70	F	H	0.0000
71	S	H	-0.5784
72	A	H	-0.7710	mutated: LA72H
73	D	H	-1.2979
74	T	H	-1.0632
75	S	H	-1.2871
76	K	H	-2.0672
77	S	H	-1.1622
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.5719
81	L	H	0.0000
82	Q	H	-1.5691
83	M	H	0.0000
84	N	H	-2.3634
85	S	H	-1.7466
86	L	H	0.0000
87	R	H	-2.5195
88	A	H	-1.7954
89	E	H	-2.2502
90	D	H	0.0000
91	T	H	-0.7725
92	A	H	0.0000
93	V	H	0.1954
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	Y	H	0.0000
100	P	H	0.0000
101	H	H	-0.1458
102	Y	H	0.0000
103	Y	H	0.7924
104	G	H	-0.0245
105	S	H	-0.1327
106	S	H	0.0000
107	H	H	0.2341
108	W	H	0.0000
109	Y	H	0.0000
110	F	H	0.0000
111	D	H	-0.5547
112	V	H	-0.1692
113	W	H	-0.3585
114	G	H	0.0000
115	Q	H	-1.3223
116	G	H	-0.6494
117	T	H	-0.1186
118	L	H	0.1146
119	V	H	0.0000
120	T	H	-0.5431
121	V	H	0.0000
122	S	H	-0.8181
123	S	H	-0.7249
124	A	H	-0.4191
125	S	H	-0.5201
126	T	H	-0.7029
127	K	H	-1.1701
128	G	H	-1.3964
129	P	H	-0.6571
130	S	H	-0.5078
131	V	H	0.0000
132	F	H	0.0000
133	P	H	-1.2885
134	L	H	0.0000
135	A	H	-1.1354
136	P	H	0.0000
137	S	H	-0.5495
144	G	H	-0.6501
145	T	H	-0.5180
146	A	H	-0.2628
147	A	H	0.0000
148	L	H	0.0000
149	G	H	0.0000
150	C	H	0.0000
151	L	H	0.0000
152	V	H	0.0000
153	K	H	-0.3471
154	D	H	-0.4912
155	Y	H	0.0000
156	F	H	-0.2670
157	P	H	0.0000
158	E	H	-0.7122
159	P	H	-0.7870
160	V	H	-0.6942
161	T	H	-0.6421
162	V	H	-0.3743
163	S	H	-0.3773
164	W	H	0.0000
165	N	H	-0.7377
166	S	H	-0.6267
167	G	H	-0.4229
168	A	H	-0.1824
169	L	H	0.0646
170	T	H	-0.1252
171	S	H	-0.1523
172	G	H	-0.1787
173	V	H	0.1718
174	H	H	-0.3042
175	T	H	0.0271
176	F	H	0.0000
177	P	H	-0.2852
178	A	H	0.2270
179	V	H	0.5889
180	L	H	1.2990
181	Q	H	0.2806
182	S	H	-0.0676
183	S	H	-0.2305
184	G	H	0.0562
185	L	H	0.1292
186	Y	H	0.4227
187	S	H	0.0000
188	L	H	0.0000
189	S	H	0.0000
190	S	H	0.0000
191	V	H	0.0000
192	V	H	0.0000
193	T	H	-0.1287
194	V	H	0.0000
195	P	H	-0.5715
196	S	H	-0.5670
197	S	H	-0.5874
198	S	H	-0.5299
199	L	H	-0.6889
200	G	H	-0.8664
201	T	H	-0.6042
202	Q	H	-0.9918
203	T	H	-0.9201
204	Y	H	0.0000
205	I	H	-1.2071
206	C	H	0.0000
207	N	H	-1.5447
208	V	H	0.0000
209	N	H	-2.0653
210	H	H	0.0000
211	K	H	-2.8456
212	P	H	-1.6185
213	S	H	-1.8074
214	N	H	-2.6551
215	T	H	-2.1065
216	K	H	-2.7795
217	V	H	-1.7139
218	D	H	-2.6236
219	K	H	-2.2342
220	K	H	-2.4640
221	V	H	0.0000
222	E	H	-2.4287
223	P	H	-1.7070
224	K	H	-2.1727
14	V	V	1.4891
15	V	V	0.1754
16	K	V	-1.3864
17	F	V	0.0000
18	M	V	-0.8819
19	D	V	-2.5769
20	V	V	0.0000
21	Y	V	-1.2634
22	Q	V	-2.1145
23	R	V	-2.3832
24	S	V	0.0000
25	Y	V	-0.5026
26	C	V	-0.7013
27	H	V	-1.1613
28	P	V	-1.0321
29	I	V	-0.8324
30	E	V	-1.7124
31	T	V	-0.8839
32	L	V	-0.5293
33	V	V	-0.6721
34	D	V	-1.1868
35	I	V	0.0000
36	F	V	0.2355
37	Q	V	-1.4876
38	E	V	-1.0863
39	Y	V	-0.4083
40	P	V	-0.6627
41	D	V	-1.3369
42	E	V	0.0053
43	I	V	1.3523
44	E	V	0.1079
45	Y	V	0.7356
46	I	V	1.3604
47	F	V	0.0000
48	K	V	-0.0835
49	P	V	0.0000
50	S	V	-0.1695
51	C	V	0.0000
52	V	V	0.0000
53	P	V	-0.8655
54	L	V	0.0000
55	M	V	-0.9484
56	R	V	-0.9628
57	C	V	-0.6926
58	G	V	-0.3423
59	G	V	-0.5144
60	C	V	-0.7104
61	C	V	-1.3760
62	N	V	-1.2088
63	D	V	-2.8482
64	E	V	-3.0970
65	G	V	-2.6379
66	L	V	-2.7672
67	E	V	-2.8162
68	C	V	-1.1076
69	V	V	-1.0519
70	P	V	-1.9416
71	T	V	-2.2527
72	E	V	-3.5271
73	E	V	-3.2959
74	S	V	-1.9390
75	N	V	-1.3425
76	I	V	0.3012
77	T	V	0.3037
78	M	V	0.0000
79	Q	V	-0.2595
80	I	V	0.0000
81	M	V	0.0000
82	R	V	0.0000
83	I	V	0.0000
84	K	V	-0.3473
85	P	V	-0.9142
86	H	V	-1.3632
87	Q	V	-0.7250
88	G	V	0.0000
89	Q	V	0.0000
90	H	V	0.0000
91	I	V	0.0000
92	G	V	0.0000
93	E	V	0.0528
94	M	V	0.0000
95	S	V	0.0058
96	F	V	0.0000
97	L	V	-0.4391
98	Q	V	-1.5635
99	H	V	-2.3216
100	N	V	-2.6777
101	K	V	-3.1770
102	C	V	-2.1733
103	E	V	-1.9993
104	C	V	0.0000
105	R	V	-2.8197
106	P	V	-2.6341
107	K	V	-2.9569
14	V	W	1.4132
15	V	W	0.1634
16	K	W	-1.2468
17	F	W	0.0000
18	M	W	-0.6029
19	D	W	-2.0015
20	V	W	0.0000
21	Y	W	-1.1391
22	Q	W	-1.9930
23	R	W	-2.4103
24	S	W	0.0000
25	Y	W	-0.6499
26	C	W	-0.7745
27	H	W	-1.0884
28	P	W	-0.7110
29	I	W	-0.2665
30	E	W	-0.5233
31	T	W	-0.3586
32	L	W	-0.1513
33	V	W	-0.4961
34	D	W	-1.1707
35	I	W	0.0000
36	F	W	0.1609
37	Q	W	-1.5386
38	E	W	-1.1285
39	Y	W	-0.4644
40	P	W	-0.7242
41	D	W	-1.4907
42	E	W	-0.2903
43	I	W	0.8893
44	E	W	-0.7793
45	Y	W	0.3153
46	I	W	1.2308
47	F	W	0.0000
48	K	W	-0.0569
49	P	W	0.0000
50	S	W	-0.0933
51	C	W	0.0000
52	V	W	0.0000
53	P	W	0.0000
54	L	W	0.0000
55	M	W	-0.3310
56	R	W	-0.5792
57	C	W	-0.5317
58	G	W	-0.0387
59	G	W	-0.5350
60	C	W	-0.7992
61	C	W	0.0000
62	N	W	-1.3692
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