Project name: Asparaginase-3NTX

Chain sequence(s)	A: QKKSIYVAYTGGTIGMQRSDNGYIPVSGHLQQRRQLALMPEFHRPEMPDFTIHEYAPLIDSSSDMTPEDWQHIANNDIQQQQNYDLYDGFVILHGTDTMAFTASALSFMLENLAKPVIITGSQQIPLAEELRSSDGQTNLLNALYLAANHPVNEVSLFFNNNQLFRGNRTTTKAHADDGFDTFASSPNLSVLLEAGIHHIRRQQSSSVVSPTSNGPLIVHRITPQPIGVVTIYPGISGAVVRRNFLLQQPVKALILLRSYGVGNAPQKAELLDELKNASDRGIVVVVNLTQCISGSVNMGNALAQAGVISGFDMTVEAALTKLHYLLSQSLSPNEEIRQQLMQQNLRGELTDT; B: QKKSIYVAYTGGTIGMQRSDNGYIPVSGHLQQRQQLALMPEFHRPEMPDFTIHEYAPLIDSSSDMTPEDWQHIANNDIQQQNYDLYDGFVILHGTDTMAFTASALSFMLENLAKPVIITGSQIPLAEELRSDGQTNLLNALYLAANHPVNEVSSLFFNNNQLFRGNRTTTKAHADGFDTTFASPNLSSVLLEAGIHHIRRQQSSVVSPTSNGPLIVHRITPQPIGVVTIYPGISGAVVRRNFLLQQPVKALILLRSYGVGNAPQKAELLDELKNASDRGIVVVNLTQCISGSVNNMGNALAQAGVISGFDMTVEAALTKLHYLLSQSLSPNEIRQQLMQQNLRGELTDT
Selected Chain(s)	A,B
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                                          (00:04:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:39)

• Minimal score value: -3.8
• Maximal score value: 1.9461
• Average score: -0.5922
• Total score value: -392.0097

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
2	Q	A	-3.2809
3	K	A	-3.0979
4	K	A	-2.3333
5	S	A	-1.1956
6	I	A	0.0000
7	Y	A	0.0000
8	V	A	0.0000
9	A	A	0.0000
10	Y	A	0.0000
11	T	A	0.0000
12	G	A	0.0000
13	G	A	-0.5455
14	T	A	-0.3001
15	I	A	0.0000
16	G	A	0.0000
17	M	A	-0.2642
18	Q	A	-1.1384
19	R	A	-2.4455
20	S	A	-2.1587
21	D	A	-2.7451
22	N	A	-2.3760
23	G	A	-1.5966
24	Y	A	-0.7198
25	I	A	0.0867
26	P	A	-0.0613
27	V	A	0.2036
28	S	A	-0.5318
29	G	A	-1.2870
30	H	A	-1.3676
31	L	A	0.0000
32	Q	A	-2.1189
33	R	A	-2.2913
34	Q	A	-1.0242
35	L	A	0.0000
36	A	A	-0.4680
37	L	A	0.5595
38	M	A	-0.0617
39	P	A	-0.5964
40	E	A	-1.1580
41	F	A	0.0000
42	H	A	-2.1352
43	R	A	-2.6380
44	P	A	-2.6180
45	E	A	-3.1512
46	M	A	0.0000
47	P	A	0.0000
48	D	A	-2.2211
49	F	A	-0.5246
50	T	A	-0.2721
51	I	A	-0.3534
52	H	A	-0.8347
53	E	A	-0.8496
54	Y	A	0.0000
55	A	A	-0.1544
56	P	A	-0.3295
57	L	A	-0.2056
58	I	A	-0.9639
59	D	A	-2.5381
60	S	A	0.0000
61	S	A	-2.1231
62	D	A	-2.6157
63	M	A	-1.5698
64	T	A	-0.7364
65	P	A	-0.5260
66	E	A	-1.5501
67	D	A	-1.2882
68	W	A	0.0000
69	Q	A	0.0000
70	H	A	-1.2176
71	I	A	0.0000
72	A	A	0.0000
73	N	A	-0.8658
74	D	A	0.0000
75	I	A	0.0000
76	Q	A	-0.9722
77	Q	A	-1.7458
78	N	A	-0.8937
79	Y	A	-0.9673
80	D	A	-1.4332
81	L	A	0.3176
82	Y	A	-0.3069
83	D	A	-1.2788
84	G	A	0.0000
85	F	A	0.0000
86	V	A	0.0000
87	I	A	0.0000
88	L	A	0.0000
89	H	A	0.0000
90	G	A	-1.0397
91	T	A	-1.2619
92	D	A	-2.3429
93	T	A	-1.3075
94	M	A	0.0000
95	A	A	0.0000
96	F	A	0.2476
97	T	A	0.0000
98	A	A	0.0000
99	S	A	0.0000
100	A	A	0.0000
101	L	A	0.0000
102	S	A	0.0000
103	F	A	0.0000
104	M	A	0.0000
105	L	A	0.0000
106	E	A	-0.5434
107	N	A	-0.8828
108	L	A	0.0000
109	A	A	-0.7697
110	K	A	-0.9782
111	P	A	0.0000
112	V	A	0.0000
113	I	A	0.0000
114	I	A	0.0000
115	T	A	0.0000
116	G	A	0.0000
117	S	A	0.0000
118	Q	A	-0.1105
119	I	A	-0.2523
120	P	A	0.0000
121	L	A	0.0000
122	A	A	-0.7198
123	E	A	-0.9445
124	L	A	0.1901
125	R	A	-1.4107
126	S	A	0.0000
127	D	A	-1.1838
128	G	A	0.0000
129	Q	A	-0.6622
130	T	A	-0.9175
131	N	A	0.0000
132	L	A	0.0000
133	L	A	0.0291
134	N	A	-0.2882
135	A	A	0.0000
136	L	A	0.0000
137	Y	A	-0.2447
138	L	A	0.0000
139	A	A	0.0000
140	A	A	0.0000
141	N	A	-1.1893
142	H	A	-1.0385
143	P	A	-0.9177
144	V	A	0.0000
145	N	A	-0.9411
146	E	A	0.0000
147	V	A	0.0000
148	S	A	0.0000
149	L	A	0.0000
150	F	A	0.0000
151	F	A	0.0000
152	N	A	-2.2489
153	N	A	-2.2022
154	Q	A	-2.0355
155	L	A	0.0000
156	F	A	0.0000
157	R	A	0.0000
158	G	A	0.0000
159	N	A	0.0000
160	R	A	0.0000
161	T	A	0.0000
162	T	A	-0.1725
163	K	A	-0.9604
164	A	A	-0.4530
165	H	A	-1.3338
166	A	A	-1.4208
167	D	A	-1.8360
168	G	A	-0.8829
169	F	A	0.2404
170	D	A	-0.8123
171	T	A	-0.7454
172	F	A	0.0000
173	A	A	-0.3919
174	S	A	0.1397
175	P	A	0.2716
176	N	A	0.0228
177	L	A	0.1444
178	S	A	-0.0363
179	V	A	-0.3685
180	L	A	0.0000
181	L	A	0.0000
182	E	A	-2.6358
183	A	A	0.0000
184	G	A	-0.8903
185	I	A	0.9234
186	H	A	-0.6548
187	I	A	-1.2998
188	R	A	-2.6336
189	R	A	-2.0704
190	Q	A	-1.2827
191	S	A	-0.5442
192	S	A	-0.0501
193	V	A	0.0000
194	V	A	1.5392
195	S	A	0.5024
196	P	A	-0.2567
197	T	A	-0.5293
198	S	A	-1.1771
199	N	A	-1.6825
200	G	A	-1.1579
201	P	A	-0.4899
202	L	A	-0.2034
203	I	A	0.2095
204	V	A	0.0203
205	H	A	-0.2257
206	R	A	-0.4436
207	I	A	0.0000
208	T	A	-0.4229
209	P	A	-0.3536
210	Q	A	-0.3045
211	P	A	-0.3513
212	I	A	0.2893
213	G	A	0.6245
214	V	A	1.0681
215	V	A	0.7038
216	T	A	0.2888
217	I	A	0.0000
218	Y	A	0.7403
219	P	A	-0.0217
220	G	A	-0.4200
221	I	A	0.0000
222	S	A	-0.5007
223	G	A	0.0000
224	A	A	-0.7373
225	V	A	-0.1281
226	V	A	0.0000
227	R	A	-2.4309
228	N	A	-1.6110
229	F	A	-0.3324
230	L	A	0.0000
231	L	A	-0.9230
232	Q	A	-1.3170
233	P	A	-0.9192
234	V	A	-0.6420
235	K	A	-1.2054
236	A	A	0.0000
237	L	A	0.0000
238	I	A	0.0000
239	L	A	0.0000
240	R	A	-0.2449
241	S	A	0.0000
242	Y	A	0.2342
243	G	A	0.3698
244	V	A	1.0351
245	G	A	0.0000
246	N	A	-1.1173
247	A	A	0.0000
248	P	A	-1.0973
249	Q	A	-1.7895
250	K	A	-1.7261
251	A	A	-1.6459
252	E	A	-2.4559
253	L	A	0.0000
254	L	A	-2.2267
255	D	A	-3.3413
256	E	A	-3.0649
257	L	A	0.0000
258	K	A	-3.4768
259	N	A	-3.7819
260	A	A	0.0000
261	S	A	-2.8665
262	D	A	-3.5898
263	R	A	-3.3661
264	G	A	-2.1831
265	I	A	0.0000
266	V	A	0.0000
267	V	A	0.0000
268	V	A	0.0000
269	N	A	0.0000
270	L	A	0.0000
271	T	A	0.2866
272	Q	A	0.4253
273	C	A	1.3398
274	I	A	1.9432
275	S	A	0.7256
276	G	A	0.2175
277	S	A	-0.0515
278	V	A	0.0000
279	N	A	-0.8309
280	M	A	-0.0778
286	G	A	-0.8376
287	N	A	-1.1812
288	A	A	-1.2476
289	L	A	0.0000
290	A	A	-0.8224
291	Q	A	-1.5838
292	A	A	0.0000
293	G	A	-1.2868
294	V	A	0.0000
295	I	A	-0.1147
296	S	A	0.0000
297	G	A	0.0000
298	F	A	-0.4847
299	D	A	0.0000
300	M	A	0.0000
301	T	A	0.0000
302	V	A	0.4924
303	E	A	0.2166
304	A	A	0.0000
305	A	A	0.0000
306	L	A	0.4874
307	T	A	0.0000
308	K	A	0.0000
309	L	A	0.0000
310	H	A	0.0000
311	Y	A	0.0000
312	L	A	0.0000
313	L	A	-0.0902
314	S	A	-0.2228
315	Q	A	-0.3657
316	S	A	-0.4728
317	L	A	-0.4025
318	S	A	-0.9549
319	P	A	-1.8519
320	N	A	-2.3122
321	E	A	-2.3366
322	I	A	0.0000
323	R	A	-1.7197
324	Q	A	-2.1659
325	L	A	-1.3064
326	M	A	0.0000
327	Q	A	-1.3948
328	Q	A	-1.8689
329	N	A	-1.8651
330	L	A	-0.6438
331	R	A	-0.6154
332	G	A	0.0000
333	E	A	0.0000
334	L	A	0.0000
335	T	A	-1.3045
336	D	A	-2.3443
337	T	A	-1.0709
2	Q	B	-3.1848
3	K	B	-3.1145
4	K	B	-2.3941
5	S	B	-1.2725
6	I	B	0.0000
7	Y	B	0.0000
8	V	B	0.0000
9	A	B	0.0000
10	Y	B	0.0000
11	T	B	0.0000
12	G	B	0.0000
13	G	B	-0.6236
14	T	B	-0.3663
15	I	B	0.0000
16	G	B	0.0000
17	M	B	-0.4479
18	Q	B	-1.1826
19	R	B	-2.5015
20	S	B	0.0000
21	D	B	-3.0082
22	N	B	-2.6805
23	G	B	-1.6994
24	Y	B	-1.0151
25	I	B	0.0000
26	P	B	-0.5523
27	V	B	0.0000
28	S	B	-0.4176
29	G	B	-0.7818
30	H	B	-0.9121
31	L	B	0.0000
32	Q	B	-1.0335
33	R	B	-1.3723
34	Q	B	-0.4806
35	L	B	0.0000
36	A	B	0.0213
37	L	B	1.0142
38	M	B	0.1937
39	P	B	-0.3867
40	E	B	-0.9699
41	F	B	0.0000
42	H	B	-1.7350
43	R	B	-2.2211
44	P	B	-2.4084
45	E	B	-3.0377
46	M	B	0.0000
47	P	B	0.0000
48	D	B	-2.2189
49	F	B	-0.6608
50	T	B	-0.1832
51	I	B	-0.0636
52	H	B	-0.5240
53	E	B	-0.4989
54	Y	B	0.0000
55	A	B	-0.0807
56	P	B	-0.2208
57	L	B	-0.1660
58	I	B	-0.9745
59	D	B	-2.6688
60	S	B	0.0000
61	S	B	-2.1072
62	D	B	-2.6087
63	M	B	-1.7425
64	T	B	-1.1989
65	P	B	-1.4262
66	E	B	-2.5423
67	D	B	-1.8340
68	W	B	0.0000
69	Q	B	-1.9499
70	H	B	-1.9353
71	I	B	0.0000
72	A	B	0.0000
73	N	B	-1.8636
74	D	B	0.0000
75	I	B	0.0000
76	Q	B	-1.6680
77	Q	B	-1.9018
78	N	B	-1.1340
79	Y	B	-1.2021
80	D	B	-1.5359
81	L	B	0.2159
82	Y	B	0.0000
83	D	B	-1.2891
84	G	B	0.0000
85	F	B	0.0000
86	V	B	0.0000
87	I	B	0.0000
88	L	B	0.0000
89	H	B	0.0000
90	G	B	-1.0331
91	T	B	-1.2476
92	D	B	-2.3305
93	T	B	-1.2925
94	M	B	0.0000
95	A	B	0.0000
96	F	B	0.2495
97	T	B	0.0000
98	A	B	0.0000
99	S	B	0.0000
100	A	B	0.0000
101	L	B	0.0000
102	S	B	0.0000
103	F	B	0.0000
104	M	B	0.0000
105	L	B	0.0000
106	E	B	-0.2443
107	N	B	0.0000
108	L	B	0.0000
109	A	B	-0.5883
110	K	B	-0.9528
111	P	B	0.0000
112	V	B	0.0000
113	I	B	0.0000
114	I	B	0.0000
115	T	B	0.0000
116	G	B	0.0000
117	S	B	0.0000
118	Q	B	0.0184
119	I	B	-0.1231
120	P	B	0.0000
121	L	B	0.0000
122	A	B	-0.6635
123	E	B	-0.9483
124	L	B	0.1758
125	R	B	-1.4125
126	S	B	0.0000
127	D	B	-1.1585
128	G	B	0.0000
129	Q	B	-0.6028
130	T	B	-0.9195
131	N	B	0.0000
132	L	B	0.0000
133	L	B	-0.0180
134	N	B	-0.3365
135	A	B	0.0000
136	L	B	0.0000
137	Y	B	-0.3120
138	L	B	0.0000
139	A	B	0.0000
140	A	B	0.0000
141	N	B	-1.2289
142	H	B	-1.0774
143	P	B	-0.9445
144	V	B	0.0000
145	N	B	-0.9329
146	E	B	0.0000
147	V	B	0.0000
148	S	B	0.0000
149	L	B	0.0000
150	F	B	0.0000
151	F	B	0.0000
152	N	B	-2.2864
153	N	B	-2.2819
154	Q	B	-2.0073
155	L	B	0.0000
156	F	B	0.0000
157	R	B	0.0000
158	G	B	0.0000
159	N	B	0.0000
160	R	B	0.0000
161	T	B	0.0000
162	T	B	-0.1720
163	K	B	-0.9406
164	A	B	-0.6238
165	H	B	-1.2958
166	A	B	-1.3125
167	D	B	-1.7615
168	G	B	-0.7500
169	F	B	0.5119
170	D	B	-0.6671
171	T	B	-0.6849
172	F	B	0.0000
173	A	B	-0.3875
174	S	B	0.1322
175	P	B	0.2604
176	N	B	0.0015
177	L	B	0.1281
178	S	B	-0.0128
179	V	B	-0.3206
180	L	B	0.0000
181	L	B	0.0000
182	E	B	-2.4808
183	A	B	0.0000
184	G	B	-0.8344
185	I	B	0.9460
186	H	B	-0.6422
187	I	B	-1.2792
188	R	B	-2.5968
189	R	B	-2.0997
190	Q	B	-1.1003
191	S	B	-0.4175
192	S	B	0.0071
193	V	B	0.0000
194	V	B	1.5704
195	S	B	0.4980
196	P	B	-0.2225
197	T	B	-0.4776
198	S	B	-1.1113
199	N	B	-1.6524
200	G	B	-1.0487
201	P	B	-0.3777
202	L	B	0.1370
203	I	B	0.6311
204	V	B	-0.1401
205	H	B	-0.9199
206	R	B	-2.1624
207	I	B	0.0000
208	T	B	-1.1134
209	P	B	-0.6425
210	Q	B	-0.3494
211	P	B	-0.4653
212	I	B	0.2614
213	G	B	0.5895
214	V	B	1.0633
215	V	B	0.7021
216	T	B	0.2911
217	I	B	0.0000
218	Y	B	0.7269
219	P	B	-0.0305
220	G	B	-0.4139
221	I	B	0.0000
222	S	B	-0.4432
223	G	B	0.0000
224	A	B	-0.6147
225	V	B	0.0145
226	V	B	0.0000
227	R	B	-2.1454
228	N	B	-1.4489
229	F	B	-0.2469
230	L	B	0.0000
231	L	B	-0.8059
232	Q	B	-1.2895
233	P	B	-0.9113
234	V	B	-0.6509
235	K	B	-1.2473
236	A	B	0.0000
237	L	B	0.0000
238	I	B	0.0000
239	L	B	0.0000
240	R	B	-0.2368
241	S	B	0.0000
242	Y	B	0.2245
243	G	B	0.3734
244	V	B	1.0121
245	G	B	0.0000
246	N	B	-1.1285
247	A	B	0.0000
248	P	B	-1.0741
249	Q	B	-1.7302
250	K	B	-1.6418
251	A	B	-1.6431
252	E	B	-2.5216
253	L	B	0.0000
254	L	B	-2.2609
255	D	B	-3.3736
256	E	B	-3.0102
257	L	B	0.0000
258	K	B	-3.5978
259	N	B	-3.8000
260	A	B	0.0000
261	S	B	-2.9276
262	D	B	-3.5969
263	R	B	-3.4116
264	G	B	-2.2102
265	I	B	0.0000
266	V	B	0.0000
267	V	B	0.0000
268	V	B	0.0000
269	N	B	0.0000
270	L	B	0.0000
271	T	B	0.2937
272	Q	B	0.4302
273	C	B	1.3505
274	I	B	1.9461
275	S	B	0.7196
276	G	B	0.2024
277	S	B	-0.0609
278	V	B	0.0000
279	N	B	-0.8710
280	M	B	-0.1521
286	G	B	-0.8405
287	N	B	-1.1128
288	A	B	-1.2281
289	L	B	0.0000
290	A	B	-0.8229
291	Q	B	-1.5968
292	A	B	0.0000
293	G	B	-1.3119
294	V	B	0.0000
295	I	B	-0.0999
296	S	B	0.0000
297	G	B	0.0000
298	F	B	-0.4875
299	D	B	0.0000
300	M	B	0.0000
301	T	B	0.3783
302	V	B	0.4884
303	E	B	0.2125
304	A	B	0.0000
305	A	B	0.0000
306	L	B	0.4814
307	T	B	0.0000
308	K	B	0.0000
309	L	B	0.0000
310	H	B	0.0000
311	Y	B	0.0000
312	L	B	0.0000
313	L	B	-0.1085
314	S	B	-0.5830
315	Q	B	-0.6218
316	S	B	-0.3089
317	L	B	-0.3924
318	S	B	-0.9106
319	P	B	-1.7795
320	N	B	-2.1757
321	E	B	-2.1147
322	I	B	0.0000
323	R	B	-1.5763
324	Q	B	-1.9454
325	L	B	-1.2322
326	M	B	0.0000
327	Q	B	-1.4385
328	Q	B	-1.9898
329	N	B	-1.9474
330	L	B	-0.6951
331	R	B	-0.6008
332	G	B	0.0000
333	E	B	0.0000
334	L	B	0.0000
335	T	B	-1.3545
336	D	B	-2.3641
337	T	B	-0.9352