Project name: Asparaginase-1WLS

Chain sequence(s)	A: MRILILGMGGTIASVKGERGYESALSVSKILKLAGISSEAKIEARDLMNVDSTLIQPSDWERLAKEIEKEVWEYDGIVITHGTDTMAYSASMLSFMLRNPPIPIVLTGSMLPITEKNSDAPFNLRTALEFVKLGIRGIYIAFNGKVMLGVRASKIRSMGFDAFESINYPNVAEIKDDKLRILHIPDFYGDEFFSDIKYEPKVLVIKLIPGLSGDIVREALRLGYKGIILEGYGVGGIPYRGTDLFEVVSSISKRIPVVLTTQAIYDGVDLQRYKVGRIALEAGVIPAGDMTKEATITKLMWILGHTKNIEEVKQLMGKNITGELTRVS; B: MRILILGMGGTIASVKGERGYESALSVSKILKLAGISSEAKIEARDLMNVDSTLIQPSDWERLAKEIEKEVWEYDGIVITHGTDTMAYSASMLSFMLRNPPIPIVLTGSMLPITEKNSDAPFNLRTALEFVKLGIRGIYIAFNGKVMLGVRASKIRSMGFDAFESINYPNVAEIKDDKLRILHIPDFYGDEFFSDIKYEPKVLVIKLIPGLSGDIVREALRLGYKGIILEGYGVGGIPYRGTDLFEVVSSISKRIPVVLTTQAIYDGVDLQRYKVGRIALEAGVIPAGDMTKEATITKLMWILGHTKNIEEVKQLMGKNITGELTRVS
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                                          (00:09:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:50)

• Minimal score value: -4.0964
• Maximal score value: 1.6525
• Average score: -0.6564
• Total score value: -430.6156

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	-1.0784
2	R	A	-1.7832
3	I	A	0.0000
4	L	A	0.0000
5	I	A	0.0000
6	L	A	0.0000
7	G	A	0.0000
8	M	A	0.0000
9	G	A	0.0000
10	G	A	0.0000
11	T	A	0.0000
12	I	A	0.0000
13	A	A	0.0000
14	S	A	0.0000
15	V	A	-0.2994
16	K	A	-2.4228
17	G	A	-2.4865
18	E	A	-3.3182
19	R	A	-3.9070
20	G	A	0.0000
21	Y	A	0.0000
22	E	A	-1.8775
23	S	A	-0.5988
24	A	A	-0.1960
25	L	A	-0.4196
26	S	A	-1.2645
27	V	A	0.0000
28	S	A	-1.6707
29	K	A	-1.7754
30	I	A	0.0000
31	L	A	0.0000
32	K	A	-1.6478
33	L	A	-0.3800
34	A	A	-0.4471
35	G	A	-0.6325
36	I	A	-0.5354
37	S	A	-0.9605
38	S	A	-1.4295
39	E	A	-2.1131
40	A	A	-1.7810
41	K	A	-2.2700
42	I	A	-0.9747
43	E	A	-1.1708
44	A	A	-1.6220
45	R	A	-2.7741
46	D	A	-2.6515
47	L	A	-1.4566
48	M	A	-0.9625
49	N	A	-0.7718
50	V	A	-0.2049
51	D	A	-0.4496
52	S	A	0.0000
53	T	A	0.0000
54	L	A	-0.1066
55	I	A	0.0000
56	Q	A	-0.5329
57	P	A	0.0000
58	S	A	-1.1499
59	D	A	0.0000
60	W	A	0.0000
61	E	A	-2.1857
62	R	A	-2.6847
63	L	A	0.0000
64	A	A	0.0000
65	K	A	-2.6232
66	E	A	-2.2587
67	I	A	0.0000
68	E	A	-1.6111
69	K	A	-2.4837
70	E	A	-1.8371
71	V	A	0.0000
72	W	A	-0.1350
73	E	A	-1.4488
74	Y	A	-1.1506
75	D	A	-1.8172
76	G	A	0.0000
77	I	A	0.0000
78	V	A	0.0000
79	I	A	0.0000
80	T	A	0.0000
81	H	A	0.0000
82	G	A	0.0000
83	T	A	0.0000
84	D	A	-0.2885
85	T	A	0.0000
86	M	A	0.0000
87	A	A	0.0000
88	Y	A	0.0000
89	S	A	0.0000
90	A	A	0.0000
91	S	A	0.0000
92	M	A	0.0000
93	L	A	0.0000
94	S	A	0.0000
95	F	A	0.0000
96	M	A	0.0000
97	L	A	0.0000
98	R	A	-0.4149
99	N	A	-0.8588
100	P	A	0.0000
101	P	A	-0.6855
102	I	A	0.0000
103	P	A	0.0000
104	I	A	0.0000
105	V	A	0.0000
106	L	A	0.0000
107	T	A	0.0000
108	G	A	0.0000
109	S	A	0.0000
110	M	A	0.0000
111	L	A	-0.2828
112	P	A	0.0000
113	I	A	0.0000
114	T	A	-1.1444
115	E	A	-2.4424
116	K	A	-3.0528
117	N	A	-2.4477
118	S	A	-1.4088
119	D	A	0.0000
120	A	A	0.0000
121	P	A	-0.1321
122	F	A	0.3458
123	N	A	0.0000
124	L	A	0.0000
125	R	A	-1.3824
126	T	A	0.0000
127	A	A	0.0000
128	L	A	-0.9164
129	E	A	-1.8566
130	F	A	0.0000
131	V	A	0.0000
132	K	A	-1.7938
133	L	A	-0.5588
134	G	A	-1.0339
135	I	A	0.0000
136	R	A	-0.5851
137	G	A	0.0000
138	I	A	0.0000
139	Y	A	0.0000
140	I	A	0.0000
141	A	A	0.0000
142	F	A	0.0000
143	N	A	-0.3835
144	G	A	0.0000
145	K	A	-0.7441
146	V	A	0.0000
147	M	A	0.0000
148	L	A	0.0000
149	G	A	0.0000
150	V	A	0.0000
151	R	A	0.0000
152	A	A	0.0000
153	S	A	0.0000
154	K	A	-0.4344
155	I	A	0.0000
156	R	A	-0.3643
157	S	A	0.0000
158	M	A	0.0963
159	G	A	-0.0077
160	F	A	0.2853
161	D	A	-0.6432
162	A	A	0.0000
163	F	A	0.0000
164	E	A	-0.7183
165	S	A	-0.3851
166	I	A	0.0000
167	N	A	-0.5885
168	Y	A	-0.2961
169	P	A	-0.3227
170	N	A	-0.1463
171	V	A	0.0000
172	A	A	0.0000
173	E	A	-1.5373
174	I	A	-2.0774
175	K	A	-3.1092
176	D	A	-3.6707
177	D	A	-3.8857
178	K	A	-3.8130
179	L	A	0.0000
180	R	A	-2.5159
181	I	A	-0.0102
182	L	A	0.5814
183	H	A	0.6655
184	I	A	1.6026
185	P	A	0.0000
186	D	A	-0.9867
187	F	A	-0.2848
188	Y	A	-0.9933
189	G	A	-1.7074
190	D	A	-2.6089
191	E	A	-2.4755
192	F	A	-0.8734
193	F	A	0.1356
194	S	A	-0.0728
195	D	A	-0.4391
196	I	A	-0.6157
197	K	A	-0.6991
198	Y	A	-0.5864
199	E	A	-0.9256
200	P	A	-0.6735
201	K	A	-0.8242
202	V	A	0.0000
203	L	A	0.0000
204	V	A	0.0000
205	I	A	0.0000
206	K	A	0.0000
207	L	A	0.0000
208	I	A	0.0000
209	P	A	0.0000
210	G	A	-0.7962
211	L	A	0.0000
212	S	A	-0.9636
213	G	A	0.0000
214	D	A	-1.0297
215	I	A	0.0000
216	V	A	0.0000
217	R	A	-2.1625
218	E	A	0.0000
219	A	A	0.0000
220	L	A	-1.5083
221	R	A	-2.0309
222	L	A	-0.8727
223	G	A	-0.7535
224	Y	A	0.0000
225	K	A	-1.3954
226	G	A	0.0000
227	I	A	0.0000
228	I	A	0.0000
229	L	A	0.0000
230	E	A	0.0000
231	G	A	0.0000
232	Y	A	0.0000
233	G	A	0.0000
234	V	A	0.0000
235	G	A	0.0000
236	G	A	0.0000
237	I	A	0.0000
238	P	A	0.0000
239	Y	A	-0.6345
240	R	A	-0.7901
241	G	A	-0.9892
242	T	A	-1.1920
243	D	A	-1.8013
244	L	A	0.0000
245	F	A	-0.8338
246	E	A	-1.9499
247	V	A	-1.3698
248	V	A	0.0000
249	S	A	-1.4418
250	S	A	-1.6999
251	I	A	0.0000
252	S	A	0.0000
253	K	A	-2.9716
254	R	A	-3.0454
255	I	A	0.0000
256	P	A	0.0000
257	V	A	0.0000
258	V	A	0.0000
259	L	A	0.0000
260	T	A	0.0000
261	T	A	0.0000
262	Q	A	-0.2977
263	A	A	0.0000
264	I	A	0.0000
265	Y	A	-0.3565
266	D	A	-0.6823
267	G	A	0.0000
268	V	A	0.0000
269	D	A	-0.8560
270	L	A	0.0000
271	Q	A	-1.7772
272	R	A	-1.6035
273	Y	A	0.0000
274	K	A	-1.9415
275	V	A	0.0000
276	G	A	0.0000
277	R	A	-1.4580
278	I	A	-0.6999
279	A	A	0.0000
280	L	A	-0.7672
281	E	A	-1.6043
282	A	A	-1.2424
283	G	A	-1.4518
284	V	A	0.0000
285	I	A	0.0000
286	P	A	-0.3730
287	A	A	0.0000
288	G	A	-0.5073
289	D	A	-0.5278
290	M	A	0.0000
291	T	A	0.0000
292	K	A	-0.2915
293	E	A	0.0000
294	A	A	0.0000
295	T	A	0.0000
296	I	A	0.0000
297	T	A	0.0000
298	K	A	0.0000
299	L	A	0.0000
300	M	A	0.0000
301	W	A	0.0000
302	I	A	0.0000
303	L	A	0.0000
304	G	A	-0.9771
305	H	A	-1.5226
306	T	A	-1.8067
307	K	A	-2.7950
308	N	A	-3.0429
309	I	A	-2.8399
310	E	A	-3.4257
311	E	A	-2.9628
312	V	A	0.0000
313	K	A	-2.8298
314	Q	A	-2.9126
315	L	A	-1.8781
316	M	A	0.0000
317	G	A	-1.9711
318	K	A	-2.3271
319	N	A	-1.7898
320	I	A	-0.5450
321	T	A	0.0000
322	G	A	0.0000
323	E	A	0.0000
324	L	A	0.0000
325	T	A	-0.9858
326	R	A	-1.5046
327	V	A	0.3376
328	S	A	0.1357
1	M	B	-0.9674
2	R	B	-2.1373
3	I	B	0.0000
4	L	B	0.0000
5	I	B	0.0000
6	L	B	0.0000
7	G	B	0.0000
8	M	B	0.0000
9	G	B	0.0000
10	G	B	0.0000
11	T	B	0.0000
12	I	B	0.0000
13	A	B	0.0000
14	S	B	0.0000
15	V	B	-0.8304
16	K	B	-2.5047
17	G	B	-2.4513
18	E	B	-2.9536
19	R	B	-3.0000
20	G	B	0.0000
21	Y	B	0.0000
22	E	B	-1.8183
23	S	B	-0.7746
24	A	B	-0.5088
25	L	B	0.0000
26	S	B	-0.8912
27	V	B	0.0000
28	S	B	-1.7201
29	K	B	-1.7537
30	I	B	0.0000
31	L	B	0.0000
32	K	B	-2.2750
33	L	B	-0.6983
34	A	B	0.0000
35	G	B	-1.1010
36	I	B	-0.9076
37	S	B	-1.0194
38	S	B	-1.8473
39	E	B	-2.8716
40	A	B	-1.9437
41	K	B	-2.5817
42	I	B	-2.1964
43	E	B	-2.2678
44	A	B	-1.6649
45	R	B	-1.2662
46	D	B	-1.2830
47	L	B	-0.7429
48	M	B	-0.5423
49	N	B	-0.6303
50	V	B	-0.3032
51	D	B	-0.6131
52	S	B	0.0000
53	T	B	0.0000
54	L	B	0.0000
55	I	B	0.0000
56	Q	B	-0.6061
57	P	B	0.0000
58	S	B	-1.0874
59	D	B	0.0000
60	W	B	0.0000
61	E	B	-2.2717
62	R	B	-2.4936
63	L	B	0.0000
64	A	B	0.0000
65	K	B	-3.0648
66	E	B	-2.2230
67	I	B	0.0000
68	E	B	-1.6267
69	K	B	-2.5354
70	E	B	-1.7970
71	V	B	0.0000
72	W	B	-0.3819
73	E	B	-1.9675
74	Y	B	0.0000
75	D	B	-1.9658
76	G	B	0.0000
77	I	B	0.0000
78	V	B	0.0000
79	I	B	0.0000
80	T	B	0.0000
81	H	B	0.0000
82	G	B	0.0000
83	T	B	0.0000
84	D	B	0.0000
85	T	B	0.0000
86	M	B	0.0000
87	A	B	0.0000
88	Y	B	0.0000
89	S	B	0.0000
90	A	B	0.0000
91	S	B	0.0000
92	M	B	0.0000
93	L	B	0.0000
94	S	B	0.0000
95	F	B	0.0000
96	M	B	0.0000
97	L	B	0.0000
98	R	B	-0.5413
99	N	B	-0.8786
100	P	B	0.0000
101	P	B	-0.7481
102	I	B	0.0000
103	P	B	0.0000
104	I	B	0.0000
105	V	B	0.0000
106	L	B	0.0000
107	T	B	0.0000
108	G	B	0.0000
109	S	B	0.0000
110	M	B	0.0000
111	L	B	-0.2991
112	P	B	0.0000
113	I	B	-0.3832
114	T	B	-0.8021
115	E	B	-1.7505
116	K	B	-2.5018
117	N	B	-2.1761
118	S	B	-0.9445
119	D	B	0.0000
120	A	B	0.0000
121	P	B	0.1380
122	F	B	0.6264
123	N	B	0.0000
124	L	B	0.0000
125	R	B	-0.8078
126	T	B	0.0000
127	A	B	0.0000
128	L	B	0.0000
129	E	B	-1.5317
130	F	B	0.0000
131	V	B	0.0000
132	K	B	-2.0099
133	L	B	-0.9704
134	G	B	-1.2095
135	I	B	0.0000
136	R	B	-0.6556
137	G	B	0.0000
138	I	B	0.0000
139	Y	B	0.0000
140	I	B	0.0000
141	A	B	0.0000
142	F	B	0.0000
143	N	B	-0.3835
144	G	B	0.0000
145	K	B	-0.8692
146	V	B	0.0000
147	M	B	0.0000
148	L	B	0.0000
149	G	B	0.0000
150	V	B	0.0000
151	R	B	0.0000
152	A	B	0.0000
153	S	B	-0.2040
154	K	B	0.0000
155	I	B	0.0000
156	R	B	-0.4886
157	S	B	0.0000
158	M	B	0.0956
159	G	B	-0.0051
160	F	B	0.2927
161	D	B	-0.5044
162	A	B	0.0000
163	F	B	0.0000
164	E	B	-0.7445
165	S	B	-0.4037
166	I	B	0.0000
167	N	B	-0.5813
168	Y	B	-0.2493
169	P	B	-0.3392
170	N	B	-0.1458
171	V	B	0.0000
172	A	B	0.0000
173	E	B	-1.7080
174	I	B	-2.3602
175	K	B	-3.7882
176	D	B	-4.0964
177	D	B	-4.0605
178	K	B	-3.9162
179	L	B	0.0000
180	R	B	-2.2602
181	I	B	0.2225
182	L	B	0.6893
183	H	B	0.7830
184	I	B	1.6525
185	P	B	0.0000
186	D	B	-0.9646
187	F	B	-0.0600
188	Y	B	-0.8908
189	G	B	-1.5763
190	D	B	-2.6773
191	E	B	-2.5155
192	F	B	-0.9887
193	F	B	-0.2164
194	S	B	-0.5948
195	D	B	-0.6938
196	I	B	-1.2911
197	K	B	-1.9168
198	Y	B	-1.0968
199	E	B	-1.0706
200	P	B	-0.8135
201	K	B	-0.8917
202	V	B	0.0000
203	L	B	0.0000
204	V	B	0.0000
205	I	B	0.0000
206	K	B	0.0000
207	L	B	0.0000
208	I	B	0.0000
209	P	B	0.0000
210	G	B	-0.6729
211	L	B	0.0000
212	S	B	-1.0327
213	G	B	0.0000
214	D	B	-1.1612
215	I	B	0.0000
216	V	B	0.0000
217	R	B	-2.4520
218	E	B	-1.7284
219	A	B	0.0000
220	L	B	-1.8152
221	R	B	-2.3427
222	L	B	-1.2456
223	G	B	-1.0616
224	Y	B	0.0000
225	K	B	-1.5268
226	G	B	0.0000
227	I	B	0.0000
228	I	B	0.0000
229	L	B	0.0000
230	E	B	0.0000
231	G	B	0.0000
232	Y	B	0.0000
233	G	B	0.0000
234	V	B	0.0000
235	G	B	0.0000
236	G	B	0.0000
237	I	B	0.0000
238	P	B	0.0000
239	Y	B	-0.6237
240	R	B	-0.8477
241	G	B	-0.9981
242	T	B	-1.2572
243	D	B	-1.9595
244	L	B	0.0000
245	F	B	0.0000
246	E	B	-2.2014
247	V	B	0.0000
248	V	B	0.0000
249	S	B	-1.5107
250	S	B	-1.7341
251	I	B	0.0000
252	S	B	0.0000
253	K	B	-2.9806
254	R	B	-3.0806
255	I	B	0.0000
256	P	B	0.0000
257	V	B	0.0000
258	V	B	0.0000
259	L	B	0.0000
260	T	B	0.0000
261	T	B	0.0000
262	Q	B	-0.2718
263	A	B	0.0000
264	I	B	0.0338
265	Y	B	-0.1739
266	D	B	-0.6071
267	G	B	0.0000
268	V	B	0.0000
269	D	B	-1.2837
270	L	B	0.0000
271	Q	B	-2.1760
272	R	B	-2.1889
273	Y	B	-2.0456
274	K	B	-2.5180
275	V	B	0.0000
276	G	B	0.0000
277	R	B	-1.9899
278	I	B	-0.9683
279	A	B	0.0000
280	L	B	-0.8094
281	E	B	-1.6830
282	A	B	0.0000
283	G	B	-1.2358
284	V	B	0.0000
285	I	B	0.0000
286	P	B	-0.4748
287	A	B	0.0000
288	G	B	-0.5148
289	D	B	-0.7802
290	M	B	0.0000
291	T	B	0.0000
292	K	B	-0.2532
293	E	B	0.0000
294	A	B	0.0000
295	T	B	0.0000
296	I	B	0.0000
297	T	B	0.0000
298	K	B	0.0000
299	L	B	0.0000
300	M	B	0.0000
301	W	B	0.0000
302	I	B	0.0000
303	L	B	0.0000
304	G	B	-1.2453
305	H	B	-1.6392
306	T	B	-1.8058
307	K	B	-2.9481
308	N	B	-3.3610
309	I	B	-3.1494
310	E	B	-3.7122
311	E	B	-3.5495
312	V	B	0.0000
313	K	B	-2.8777
314	Q	B	-2.8798
315	L	B	-1.7511
316	M	B	0.0000
317	G	B	-1.6847
318	K	B	-2.2214
319	N	B	-1.9818
320	I	B	-0.4649
321	T	B	0.0000
322	G	B	0.0000
323	E	B	0.0000
324	L	B	0.0000
325	T	B	-1.1313
326	R	B	-1.4877
327	V	B	0.7356
328	S	B	-0.4567