Project name: TRP337_REF

Chain sequence(s)	A: LPFGEVFNATRFASVYAWNRKRISNVADYSVLYNSASFSTFKYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPNGVEGFNYFPLQSYGFQPTNGVGYQPYRVVVLSFEL; H: AIRMTQSPSFLSASVGDRVTITRASQDINSFLAWYQQRPGKAPKLLIYGASNLETGVPSRFSGGGSGTDFTLTISSLQPEDIATYYQQYDKLPTFGQGTRLEI; L: VQLLETGGGLVKPGGSLRLSAASGFSLSDYYMNWIRQAPGKGLEWVAWISSSSGYTNYGDSVKGRFTISRDAKNSLYLQMNSLRVEDTAVYYVRDRDDFWSGYYKWGLGTLVTVS
Selected Chain(s)	A,H,L
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)

• Minimal score value: -3.0287
• Maximal score value: 1.8742
• Average score: -0.4681
• Total score value: -184.9062

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	L	A	1.7760
3	P	A	0.4237
4	F	A	1.2359
5	G	A	-0.4532
6	E	A	-1.6136
7	V	A	-0.3883
8	F	A	-0.0654
9	N	A	-1.2931
10	A	A	-0.7253
11	T	A	-0.6663
12	R	A	-1.1689
13	F	A	-0.2918
14	A	A	-0.3549
15	S	A	0.0000
16	V	A	0.0000
17	Y	A	0.0000
18	A	A	0.0000
19	W	A	0.0000
20	N	A	-1.2707
21	R	A	-1.8980
22	K	A	-3.0287
23	R	A	-2.3722
24	I	A	-1.4181
25	S	A	-1.0773
26	N	A	-0.9960
28	V	A	1.2209
29	A	A	0.6849
30	D	A	0.1802
31	Y	A	0.0000
32	S	A	-0.5788
33	V	A	0.0967
34	L	A	0.3160
35	Y	A	0.1052
36	N	A	-0.8046
37	S	A	-0.4245
38	A	A	0.0804
39	S	A	-0.0078
40	F	A	0.6803
41	S	A	0.2732
42	T	A	0.3190
43	F	A	0.5617
44	K	A	-0.6916
46	Y	A	-0.0038
47	G	A	-0.0190
48	V	A	0.9635
49	S	A	0.0122
50	P	A	-0.3543
51	T	A	-0.9915
52	K	A	-1.9039
53	L	A	-1.0167
54	N	A	-2.0853
55	D	A	-2.2930
56	L	A	-0.6089
57	C	A	0.4735
58	F	A	0.7566
59	T	A	0.3177
60	N	A	-0.3499
61	V	A	0.0000
62	Y	A	-0.9291
63	A	A	-0.7727
64	D	A	0.0000
65	S	A	0.0000
66	F	A	0.0000
67	V	A	0.0000
68	I	A	0.0000
69	R	A	-0.3670
70	G	A	-0.5053
71	D	A	-1.3338
72	E	A	-1.5392
73	V	A	-1.3156
74	R	A	-2.2504
75	Q	A	-1.6939
76	I	A	0.0000
77	A	A	-1.1092
78	P	A	-1.7166
79	G	A	-1.6281
80	Q	A	-1.5108
81	T	A	-1.0880
82	G	A	-0.9812
83	K	A	-1.2891
84	I	A	0.0000
85	A	A	0.0000
86	D	A	-1.4441
87	Y	A	-1.0289
88	N	A	0.0000
89	Y	A	0.0000
90	K	A	-1.3752
91	L	A	0.0000
92	P	A	-1.9313
93	D	A	-3.0011
94	D	A	-2.8012
95	F	A	0.0000
96	T	A	-0.2680
97	G	A	0.0544
99	V	A	0.0000
100	I	A	0.0000
101	A	A	0.0000
102	W	A	0.4405
103	N	A	-0.2311
104	S	A	0.0000
105	N	A	-0.7590
106	N	A	-1.2541
107	L	A	0.0162
108	D	A	0.0000
109	S	A	-0.6150
110	K	A	-0.7622
111	V	A	0.5282
112	G	A	-0.5121
113	G	A	-0.5668
114	N	A	0.0000
115	Y	A	-0.3058
116	N	A	-0.3140
117	Y	A	-0.0172
118	L	A	0.0599
119	Y	A	0.0000
120	R	A	0.0000
121	L	A	0.2275
122	F	A	-0.0633
123	R	A	-1.2668
124	K	A	-2.1189
125	S	A	-1.7010
126	N	A	-2.0424
127	L	A	0.0000
128	K	A	-2.2703
129	P	A	-1.5444
130	F	A	-0.6276
131	E	A	-1.4471
132	R	A	-1.2583
133	D	A	-0.4584
134	I	A	-0.0387
135	S	A	-0.3031
136	T	A	-0.2142
137	E	A	-0.8425
138	I	A	-0.2111
139	Y	A	-0.5550
140	Q	A	-1.1502
141	A	A	-0.8106
142	G	A	-0.7767
143	S	A	-1.0957
144	T	A	-0.6981
145	P	A	-0.8445
147	N	A	-1.7495
148	G	A	-1.0717
149	V	A	-0.4550
150	E	A	-0.4710
151	G	A	0.0052
152	F	A	0.9068
153	N	A	-0.7377
155	Y	A	0.2877
156	F	A	0.0593
157	P	A	0.0000
158	L	A	0.0000
159	Q	A	-0.3674
160	S	A	-0.2181
161	Y	A	-0.0691
162	G	A	-0.5238
163	F	A	0.0000
164	Q	A	-0.6319
165	P	A	-0.7691
166	T	A	-0.1388
167	N	A	0.0561
168	G	A	0.7554
169	V	A	1.5386
170	G	A	0.6298
171	Y	A	0.9860
172	Q	A	0.1534
173	P	A	0.0000
174	Y	A	-0.1712
175	R	A	-0.1568
176	V	A	0.0000
177	V	A	0.3399
178	V	A	0.0000
179	L	A	0.1115
180	S	A	0.0000
181	F	A	0.6153
182	E	A	0.2060
183	L	A	1.3447
184	A	H	-0.7396
185	I	H	0.0000
186	R	H	-2.2478
187	M	H	0.0000
188	T	H	-1.7273
189	Q	H	-1.3260
190	S	H	-0.8415
191	P	H	-0.3964
192	S	H	-0.4637
193	F	H	0.0309
194	L	H	0.1128
195	S	H	0.0998
196	A	H	0.3067
197	S	H	0.5724
198	V	H	1.1190
199	G	H	-0.3999
200	D	H	-1.1187
201	R	H	-2.0396
202	V	H	-0.8726
203	T	H	-0.4447
204	I	H	0.0000
205	T	H	-0.8389
207	R	H	-2.7612
208	A	H	-2.0774
209	S	H	-1.5411
210	Q	H	-1.6698
211	D	H	-1.9377
212	I	H	0.0000
213	N	H	-0.5418
214	S	H	-0.4788
215	F	H	0.0854
216	L	H	0.0000
217	A	H	0.0000
218	W	H	0.0000
219	Y	H	0.0000
220	Q	H	0.0000
221	Q	H	-1.2955
222	R	H	-1.7924
223	P	H	-1.2886
224	G	H	-1.2916
225	K	H	-1.8181
226	A	H	-0.7278
227	P	H	0.0000
228	K	H	-1.5776
229	L	H	0.0000
230	L	H	0.0000
231	I	H	0.0000
232	Y	H	0.2127
233	G	H	-0.0915
234	A	H	0.0000
235	S	H	-0.4939
236	N	H	-0.4127
237	L	H	0.3266
238	E	H	0.0000
239	T	H	-0.2099
240	G	H	-0.4668
241	V	H	-0.1704
242	P	H	-0.2542
243	S	H	-0.3651
244	R	H	-0.8715
245	F	H	0.0000
246	S	H	-0.3669
247	G	H	-0.4218
248	G	H	-0.7888
249	G	H	-0.9627
250	S	H	-1.1322
251	G	H	-1.1904
252	T	H	-1.6314
253	D	H	-1.9866
254	F	H	0.0000
255	T	H	-0.7755
256	L	H	0.0000
257	T	H	-0.5314
258	I	H	0.0000
259	S	H	-1.2954
260	S	H	-0.9895
261	L	H	0.0000
262	Q	H	-0.7762
263	P	H	-0.5271
264	E	H	-1.8379
265	D	H	0.0000
266	I	H	-0.4615
267	A	H	0.0000
268	T	H	-0.9327
269	Y	H	0.0000
270	Y	H	0.0000
272	Q	H	0.0000
273	Q	H	0.0000
274	Y	H	0.0922
275	D	H	-0.3115
276	K	H	-0.1717
277	L	H	-0.1193
278	P	H	-0.1324
279	T	H	-0.6218
280	F	H	0.0000
281	G	H	-1.6075
282	Q	H	-1.7338
283	G	H	0.0000
284	T	H	0.0000
285	R	H	-1.1856
286	L	H	0.0000
287	E	H	-0.2733
288	I	H	1.7171
289	V	L	1.4168
290	Q	L	0.6313
291	L	L	0.0000
292	L	L	1.5217
293	E	L	0.4995
294	T	L	-0.0390
295	G	L	-0.8496
296	G	L	0.0270
297	G	L	0.6044
298	L	L	1.4101
299	V	L	0.0876
300	K	L	-1.4605
301	P	L	-1.2993
302	G	L	-1.1822
303	G	L	-1.2387
304	S	L	-1.4280
305	L	L	-1.0886
306	R	L	-2.3152
307	L	L	0.0000
308	S	L	-0.5756
310	A	L	-0.1013
311	A	L	0.2374
312	S	L	0.1135
313	G	L	0.0129
314	F	L	-0.2722
315	S	L	-0.9880
316	L	L	0.0000
317	S	L	-1.1863
318	D	L	-2.1300
319	Y	L	-1.2857
320	Y	L	0.0000
321	M	L	0.0000
322	N	L	0.0000
323	W	L	0.0000
324	I	L	0.0000
325	R	L	0.0000
326	Q	L	-0.6675
327	A	L	-0.9335
328	P	L	-1.0121
329	G	L	-1.5795
330	K	L	-2.4752
331	G	L	-1.6972
332	L	L	0.0000
333	E	L	-1.3360
334	W	L	0.0000
335	V	L	0.0000
336	A	L	0.0000
337	W	L	0.1268
338	I	L	0.0000
339	S	L	0.0000
340	S	L	0.0000
341	S	L	-0.5035
342	S	L	-0.5978
343	G	L	-0.5113
344	Y	L	-0.0335
345	T	L	-0.0350
346	N	L	0.0705
347	Y	L	-0.3933
348	G	L	-0.9887
349	D	L	-1.8199
350	S	L	-1.3378
351	V	L	0.0000
352	K	L	-0.9838
353	G	L	-0.9200
354	R	L	-0.9180
355	F	L	0.0000
356	T	L	-0.7617
357	I	L	0.0000
358	S	L	-0.6309
359	R	L	-1.3737
360	D	L	-2.3597
362	A	L	-1.4753
363	K	L	-2.4693
364	N	L	-1.9007
365	S	L	-1.4993
366	L	L	0.0000
367	Y	L	-0.9123
368	L	L	0.0000
369	Q	L	-1.6537
370	M	L	0.0000
371	N	L	-1.5914
372	S	L	-1.2831
373	L	L	0.0000
374	R	L	-1.1350
375	V	L	0.2775
376	E	L	-0.9397
377	D	L	0.0000
378	T	L	0.3107
379	A	L	0.0000
380	V	L	1.0996
381	Y	L	0.0000
382	Y	L	0.0000
384	V	L	0.0000
385	R	L	-0.5179
386	D	L	0.0000
387	R	L	-1.3043
388	D	L	-1.7258
389	D	L	-2.3013
390	F	L	-0.8051
391	W	L	-0.2818
392	S	L	-0.5424
393	G	L	-0.1774
394	Y	L	0.0000
395	Y	L	0.0000
396	K	L	-1.5344
398	W	L	0.0808
399	G	L	0.0000
400	L	L	1.5842
401	G	L	1.0936
402	T	L	1.0563
403	L	L	1.8742
404	V	L	0.0000
405	T	L	0.7750
406	V	L	0.0000
407	S	L	-0.2737