Project name: Asparaginase-1ZCF

Chain sequence(s)	A: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; C: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; B: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; E: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; D: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; G: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; F: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY; H: NLPNIVILATGGTIAGSAAANTQTTGYKAGALGVETLIQAVPELKTLANIKGEQVASIGSENMTSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPVVFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARFISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVDKLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRKAESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTTNPAVIQDYFHAY
Selected Chain(s)	A,C,B,E,D,G,F,H
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                                        (00:00:05)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:33:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:35:13)

• Minimal score value: -3.8622
• Maximal score value: 0.7534
• Average score: -0.6092
• Total score value: -1583.8811

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
3	N	A	-0.8824
4	L	A	-0.0582
5	P	A	-0.8642
6	N	A	-1.4573
7	I	A	0.0000
8	V	A	0.0000
9	I	A	0.0000
10	L	A	0.0000
11	A	A	0.0000
12	T	A	0.0000
13	G	A	0.0000
14	G	A	0.0000
15	T	A	-0.1605
16	I	A	0.0000
17	A	A	0.0000
18	G	A	0.0000
19	S	A	-0.5568
20	A	A	-0.5796
21	A	A	-0.2676
22	A	A	-0.6344
23	N	A	-1.2075
24	T	A	-1.0279
25	Q	A	-1.0688
26	T	A	-0.7391
27	T	A	-0.9061
28	G	A	-0.9807
29	Y	A	-0.7262
30	K	A	-1.4481
31	A	A	-0.5653
32	G	A	0.0000
33	A	A	-0.1049
34	L	A	-0.0731
35	G	A	-0.7178
36	V	A	0.0000
37	E	A	-2.3783
38	T	A	-1.1135
39	L	A	-0.6064
40	I	A	-1.2729
41	Q	A	-1.5407
42	A	A	-0.7509
43	V	A	0.0000
44	P	A	-1.2479
45	E	A	-1.3797
46	L	A	0.0000
47	K	A	-2.0057
48	T	A	-1.0693
49	L	A	-0.5708
50	A	A	0.0000
51	N	A	-1.7728
52	I	A	-1.3911
53	K	A	-2.1024
54	G	A	-1.7272
55	E	A	-1.4991
56	Q	A	-0.9542
57	V	A	0.1762
58	A	A	0.1850
59	S	A	0.1885
60	I	A	0.0911
61	G	A	-0.5203
62	S	A	0.0000
63	E	A	-1.3739
64	N	A	-1.7138
65	M	A	0.0000
66	T	A	-1.0121
67	S	A	-1.2436
68	D	A	-2.3010
69	V	A	-0.4834
70	L	A	0.0000
71	L	A	0.0000
72	T	A	-0.8191
73	L	A	0.0000
74	S	A	0.0000
75	K	A	-1.9123
76	R	A	-1.4966
77	V	A	0.0000
78	N	A	-1.9207
79	E	A	-2.3992
80	L	A	-1.6923
81	L	A	0.0000
82	A	A	-1.8795
83	R	A	-2.7870
84	S	A	-2.1260
85	D	A	-2.6379
86	V	A	0.0000
87	D	A	-1.6969
88	G	A	0.0000
89	V	A	0.0000
90	V	A	0.0000
91	I	A	0.0000
92	T	A	0.0000
93	H	A	0.0000
94	G	A	0.0000
95	T	A	0.0000
96	D	A	-0.5498
97	T	A	0.0000
98	L	A	0.0000
99	D	A	0.0000
100	E	A	0.0000
101	S	A	0.0000
102	P	A	0.0000
103	Y	A	0.0000
104	F	A	0.0000
105	L	A	0.0000
106	N	A	0.0000
107	L	A	0.0000
108	T	A	0.0000
109	V	A	0.0000
110	K	A	-2.8020
111	S	A	-2.3492
112	D	A	-2.9898
113	K	A	-2.4347
114	P	A	0.0000
115	V	A	0.0000
116	V	A	0.0000
117	F	A	0.0000
118	V	A	0.0000
119	A	A	0.0000
120	A	A	0.0000
121	M	A	0.0000
122	R	A	-0.2471
123	P	A	0.0000
124	A	A	-0.1129
125	T	A	-0.3235
126	A	A	-0.3901
127	I	A	-0.1468
128	S	A	-0.0748
129	A	A	0.0276
130	D	A	0.0000
131	G	A	0.0000
132	P	A	0.1473
133	M	A	0.1622
134	N	A	0.0000
135	L	A	0.0000
136	Y	A	0.0000
137	G	A	0.0000
138	A	A	0.0000
139	V	A	0.0000
140	K	A	-0.5381
141	V	A	0.0000
142	A	A	0.0000
143	A	A	-1.0022
144	D	A	-1.9017
145	K	A	-3.1456
146	N	A	-2.7633
147	S	A	0.0000
148	R	A	-3.5010
149	G	A	-2.2799
150	R	A	0.0000
151	G	A	-0.9962
152	V	A	0.0000
153	L	A	0.0000
154	V	A	0.0000
155	V	A	0.0000
156	L	A	0.0000
157	N	A	-0.1736
158	D	A	-0.1415
159	R	A	0.0000
160	I	A	0.0000
161	G	A	0.0000
162	S	A	0.0000
163	A	A	0.0000
164	R	A	0.0000
165	F	A	-0.0201
166	I	A	0.0000
167	S	A	-0.2764
168	K	A	0.0000
169	T	A	-0.5164
170	N	A	0.0000
171	A	A	0.0000
172	S	A	0.0000
173	T	A	0.0000
174	L	A	-0.0514
175	D	A	-0.2588
176	T	A	0.0000
177	F	A	0.0000
178	K	A	-0.7737
179	A	A	0.0000
180	P	A	-0.7661
181	E	A	-0.7467
182	E	A	-0.6057
183	G	A	0.0000
184	Y	A	-0.2748
185	L	A	0.0000
186	G	A	0.0000
187	V	A	0.1587
188	I	A	-0.2602
189	I	A	0.0000
190	G	A	-1.0849
191	D	A	-1.5038
192	K	A	-1.7419
193	I	A	-0.5956
194	Y	A	0.1279
195	Y	A	0.0196
196	Q	A	-0.4661
197	T	A	0.0000
198	R	A	-1.4474
199	L	A	-0.8693
200	D	A	-0.8616
201	K	A	-0.7283
202	V	A	-0.3875
203	H	A	-0.8116
204	T	A	-1.4245
205	T	A	-1.8024
206	R	A	-1.8500
207	S	A	-0.8823
208	V	A	0.0464
209	F	A	0.0000
210	D	A	-2.2259
211	V	A	0.0000
212	T	A	-1.7620
213	N	A	-2.1016
214	V	A	-1.8827
215	D	A	-2.9959
216	K	A	-2.9637
217	L	A	0.0000
218	P	A	-0.6639
219	A	A	-0.5726
220	V	A	0.0000
221	D	A	0.0000
222	I	A	0.0000
223	I	A	0.0000
224	Y	A	0.1170
225	G	A	0.0000
226	Y	A	0.0000
227	Q	A	0.0000
228	D	A	-0.9012
229	D	A	0.0000
230	P	A	0.0000
231	E	A	-1.5581
232	Y	A	-0.7944
233	M	A	0.0000
234	Y	A	0.0000
235	D	A	-1.3704
236	A	A	-1.1929
237	S	A	0.0000
238	I	A	0.0000
239	K	A	-2.4333
240	H	A	-2.1825
241	G	A	-1.6600
242	V	A	0.0000
243	K	A	-1.1869
244	G	A	0.0000
245	I	A	0.0000
246	V	A	0.0000
247	Y	A	0.0000
248	A	A	0.0000
249	G	A	0.0000
250	M	A	0.0000
251	G	A	0.0000
252	A	A	-0.0914
253	G	A	0.0000
254	S	A	-0.1884
255	V	A	-0.6984
256	S	A	0.0000
257	K	A	-2.5081
258	R	A	-2.2310
259	G	A	0.0000
260	D	A	-2.0231
261	A	A	-2.0065
262	G	A	0.0000
263	I	A	0.0000
264	R	A	-3.1736
265	K	A	-2.8689
266	A	A	0.0000
267	E	A	-2.4976
268	S	A	-2.4334
269	K	A	-2.7840
270	G	A	-2.0680
271	I	A	0.0000
272	V	A	-0.7212
273	V	A	0.0000
274	V	A	0.0000
275	R	A	0.0000
276	S	A	0.0000
277	S	A	0.0000
278	R	A	-0.5027
279	T	A	-0.5148
280	G	A	-0.7849
281	S	A	-0.5010
282	G	A	-0.2990
283	I	A	0.0000
284	V	A	0.0000
285	P	A	-0.7948
286	P	A	-0.7941
287	D	A	-1.2106
288	A	A	-0.7769
289	G	A	-0.9276
290	Q	A	-1.0797
291	P	A	-1.0420
292	G	A	-0.7987
293	L	A	-0.1190
294	V	A	0.0000
295	A	A	0.0000
296	D	A	0.0000
297	S	A	-0.2302
298	L	A	0.0000
299	S	A	-0.2371
300	P	A	0.0000
301	A	A	0.0000
302	K	A	0.0000
303	S	A	0.0000
304	R	A	0.0000
305	I	A	0.0000
306	L	A	0.0000
307	L	A	0.0000
308	M	A	0.0000
309	L	A	0.0000
310	A	A	0.0000
311	L	A	-0.6722
312	T	A	-1.1562
313	K	A	-1.7668
314	T	A	-0.9733
315	T	A	-0.7513
316	N	A	-0.9015
317	P	A	-0.6186
318	A	A	-0.3910
319	V	A	-0.3783
320	I	A	0.0000
321	Q	A	-1.0191
322	D	A	-1.7574
323	Y	A	-0.6258
324	F	A	0.0000
325	H	A	-1.1425
326	A	A	-0.7180
327	Y	A	0.0000
3	N	B	-0.7584
4	L	B	0.3197
5	P	B	-0.7234
6	N	B	-1.4026
7	I	B	0.0000
8	V	B	0.0000
9	I	B	0.0000
10	L	B	0.0000
11	A	B	0.0000
12	T	B	0.0000
13	G	B	0.0000
14	G	B	0.0000
15	T	B	-0.2569
16	I	B	0.0000
17	A	B	0.0000
18	G	B	0.0000
19	S	B	-0.3246
20	A	B	-0.3606
21	A	B	-0.3799
22	A	B	-0.4329
23	N	B	-0.6708
24	T	B	-0.6277
25	Q	B	-0.6737
26	T	B	-0.3608
27	T	B	-0.5270
28	G	B	-0.4487
29	Y	B	-0.3444
30	K	B	-1.2503
31	A	B	-0.4768
32	G	B	-0.1339
33	A	B	-0.0633
34	L	B	0.0301
35	G	B	-0.5881
36	V	B	0.0000
37	E	B	-1.7840
38	T	B	-0.6936
39	L	B	-0.2047
40	I	B	-0.7109
41	Q	B	-1.0323
42	A	B	-0.4426
43	V	B	0.0000
44	P	B	-1.0338
45	E	B	-1.2872
46	L	B	0.0000
47	K	B	-1.7702
48	T	B	-0.9165
49	L	B	-0.4597
50	A	B	0.0000
51	N	B	-1.4233
52	I	B	-0.9216
53	K	B	-1.9740
54	G	B	-1.9901
55	E	B	-2.6368
56	Q	B	-1.5698
57	V	B	-0.2083
58	A	B	0.1090
59	S	B	0.2569
60	I	B	0.3935
61	G	B	-0.2618
62	S	B	0.0000
63	E	B	-0.7733
64	N	B	-1.0198
65	M	B	0.0000
66	T	B	-0.7005
67	S	B	-1.0882
68	D	B	-2.3271
69	V	B	-0.3839
70	L	B	0.0000
71	L	B	0.0000
72	T	B	-0.8217
73	L	B	0.0000
74	S	B	0.0000
75	K	B	-1.5910
76	R	B	-1.4397
77	V	B	0.0000
78	N	B	-1.7594
79	E	B	-2.5454
80	L	B	-1.7771
81	L	B	0.0000
82	A	B	-1.9065
83	R	B	-2.9197
84	S	B	-2.0722
85	D	B	-2.7711
86	V	B	0.0000
87	D	B	-2.4719
88	G	B	0.0000
89	V	B	0.0000
90	V	B	0.0000
91	I	B	0.0000
92	T	B	0.0000
93	H	B	0.0000
94	G	B	0.0000
95	T	B	0.0000
96	D	B	-0.3890
97	T	B	0.0000
98	L	B	0.0000
99	D	B	0.0000
100	E	B	0.0000
101	S	B	0.0000
102	P	B	0.0000
103	Y	B	0.0000
104	F	B	0.0000
105	L	B	0.0000
106	N	B	0.0000
107	L	B	0.0000
108	T	B	0.0000
109	V	B	0.0000
110	K	B	-1.7403
111	S	B	-1.5180
112	D	B	-2.3322
113	K	B	-2.3248
114	P	B	0.0000
115	V	B	0.0000
116	V	B	0.0000
117	F	B	0.0000
118	V	B	0.0000
119	A	B	0.0000
120	A	B	0.0000
121	M	B	-0.0448
122	R	B	-0.1392
123	P	B	0.0000
124	A	B	-0.0380
125	T	B	-0.1282
126	A	B	0.0000
127	I	B	-0.0040
128	S	B	0.0075
129	A	B	-0.0332
130	D	B	-0.1982
131	G	B	0.0000
132	P	B	0.1096
133	M	B	0.0892
134	N	B	0.0000
135	L	B	0.0000
136	Y	B	0.0000
137	G	B	0.0000
138	A	B	0.0000
139	V	B	0.0000
140	K	B	-0.6414
141	V	B	0.0000
142	A	B	0.0000
143	A	B	-1.3677
144	D	B	-2.2859
145	K	B	-3.3342
146	N	B	-3.0237
147	S	B	0.0000
148	R	B	-3.6780
149	G	B	-2.5513
150	R	B	-1.8407
151	G	B	-1.0058
152	V	B	0.0000
153	L	B	0.0000
154	V	B	0.0000
155	V	B	0.0000
156	L	B	0.0000
157	N	B	-0.4809
158	D	B	-0.5425
159	R	B	0.0000
160	I	B	0.0000
161	G	B	0.0000
162	S	B	0.0000
163	A	B	0.0000
164	R	B	0.0000
165	F	B	-0.0115
166	I	B	0.0000
167	S	B	-0.2618
168	K	B	0.0000
169	T	B	-0.4751
170	N	B	0.0000
171	A	B	0.0000
172	S	B	-0.0301
173	T	B	0.0000
174	L	B	0.0657
175	D	B	0.0000
176	T	B	0.0000
177	F	B	0.0000
178	K	B	-0.7245
179	A	B	0.0000
180	P	B	-0.7258
181	E	B	-0.6830
182	E	B	-0.5148
183	G	B	-0.5398
184	Y	B	-0.4178
185	L	B	0.0000
186	G	B	0.0000
187	V	B	0.0000
188	I	B	0.0000
189	I	B	-0.7561
190	G	B	-1.4054
191	D	B	-2.1632
192	K	B	-1.6882
193	I	B	-0.7487
194	Y	B	0.0879
195	Y	B	-0.2591
196	Q	B	-0.6505
197	T	B	0.0000
198	R	B	-2.0451
199	L	B	-1.1152
200	D	B	-1.2107
201	K	B	-0.4895
202	V	B	0.0034
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284	V	H	0.0000
285	P	H	-0.5564
286	P	H	-0.6222
287	D	H	-0.8383
288	A	H	-0.6437
289	G	H	-0.8557
290	Q	H	-1.1974
291	P	H	-1.1075
292	G	H	-0.7814
293	L	H	-0.1318
294	V	H	0.0000
295	A	H	0.0000
296	D	H	0.0000
297	S	H	-0.2146
298	L	H	0.0000
299	S	H	-0.2516
300	P	H	0.0000
301	A	H	0.0000
302	K	H	0.0000
303	S	H	0.0000
304	R	H	0.0000
305	I	H	0.0000
306	L	H	0.0000
307	L	H	0.0000
308	M	H	0.0000
309	L	H	0.0000
310	A	H	0.0000
311	L	H	0.0000
312	T	H	-1.1413
313	K	H	-1.7918
314	T	H	-1.1620
315	T	H	-1.1906
316	N	H	-1.4189
317	P	H	-0.9227
318	A	H	-0.5632
319	V	H	-0.3871
320	I	H	0.0000
321	Q	H	-1.1101
322	D	H	-1.7324
323	Y	H	-0.7247
324	F	H	0.0000
325	H	H	-0.9952
326	A	H	-0.8287
327	Y	H	0.0000