Project name: IN007

Chain sequence(s)	A: QQEAVEGGCSHLGQSYADRDVWKPEPCQICVCDSGSVLCDDIICDDQELDCPNPEIPFGECCAVCPQPPTAPTRPPNGQGPQGPKGDPGPPGIPGRNGDPGIPGQPGSPGSPGPPGICESCPTGPQNYSPQYDSYDVKSGVAVGGLAGYPGPAGPPGPPGPPGTSGHPGSPGSPGYQGPPGEPGQAGPSGPPGPPGAIGPSGPAGKDGESGRPGRPGERGLPGPPGIKGPAGIPGFPGMKGHRGFDGRNGEKGETGAPGLKGENGLPGENGAPGPMGPRGAPGERGRPGLPGAAGARGNDGARGSDGQPGPPGPPGTAGFPGSPGAKGEVGPAGSPGSNGAPGQRGEPGPQGHAGAQGPPGPPGINGSPGGKGEMGPAGIPGAPGLMGARGPPGPAGANGAPGLRGGAGEPGKNGAKGEPGPRGERGEAGIPGVPGAKGEDGKDGSPGEPGANGLPGAAGERGAPGFRGPAGPNGIPGEKGPAGERGAPGPAGPRGAAGEPGRDGVPGGPGMRGMPGSPGGPGSDGKPGPPGSQGESGRPGPPGPSGPRGQPGVMGFPGPKGNDGAPGKNGERGGPGGPGPQGPPGKNGETGPQGPPGPTGPGGDKGDTGPPGPQGLQGLPGTGGPPGENGKPGEPGPKGDAGAPGAPGGKGDAGAPGERGPPGLAGAPGLRGGAGPPGPEGGKGAAGPPGPPGAAGTPGLQGMPGERGGLGSPGPKGDKGEPGGPGADGVPGKDGPRGPTGPIGPPGPAGQPGDKGEGGAPGLPGIAGPRGSPGERGETGPPGPAGFPGAPGQNGEPGGKGERGAPGEKGEGGPPGVAGPPGGSGPAGPPGPQGVKGERGSPGGPGAAGFPGARGLPGPPGSNGNPGPPGPSGSPGKDGPPGPAGNTGAPGSPGVSGPKGDAGQPGEKGSPGAQGPPGAPGPLGIAGITGARGLAGPPGMPGPRGSPGPQGVKGESGKPGANGLSGERGPPGPQGLPGLAGTAGEPGRDGNPGSDGLPGRDGSPGGKGDRGENGSPGAPGAPGHPGPPGPVGPAGKSGDRGESGPAGPAGAPGPAGSRGAPGPQGPRGDKGETGERGAAGIKGHRGFPGNPGAPGSPGPAGQQGAIGSPGPAGPRGPVGPSGPPGKDGTSGHPGPIGPPGPRGNRGERGSEGSPGHPGQPGPPGPPGAPGPCCGGVGAAAIAGIGGEKAGGFAPYYGDEPMDFKINTDEIMTSLKSVNGQIESLISPDGSRKNPARNCRDLKFCHPELKSGEYWVDPNQGCKLDAIKVFCNMETGETCISANPLNVPRKHWWTDSSAEKKHVWFGESMDGGFQFSYGNPELPEDVLDVHLAFLRLLSSRASQNITYHCKNSIAYMDQASGNVKKALKLMGSNEGEFKAEGNSKFTYTVLEDGCTKHTGEWSKTVFEYRTRKAVRLPIVDIAPYDIGGPDQEFGVDVGPVCFL; C: QQEAVEGGCSHLGQSYADRDVWKPEPCQICVCDSGSVLCDDIICDDQELDCPNPEIPFGECCAVCPQPPTAPTRPPNGQGPQGPKGDPGPPGIPGRNGDPGIPGQPGSPGSPGPPGICESCPTGPQNYSPQYDSYDVKSGVAVGGLAGYPGPAGPPGPPGPPGTSGHPGSPGSPGYQGPPGEPGQAGPSGPPGPPGAIGPSGPAGKDGESGRPGRPGERGLPGPPGIKGPAGIPGFPGMKGHRGFDGRNGEKGETGAPGLKGENGLPGENGAPGPMGPRGAPGERGRPGLPGAAGARGNDGARGSDGQPGPPGPPGTAGFPGSPGAKGEVGPAGSPGSNGAPGQRGEPGPQGHAGAQGPPGPPGINGSPGGKGEMGPAGIPGAPGLMGARGPPGPAGANGAPGLRGGAGEPGKNGAKGEPGPRGERGEAGIPGVPGAKGEDGKDGSPGEPGANGLPGAAGERGAPGFRGPAGPNGIPGEKGPAGERGAPGPAGPRGAAGEPGRDGVPGGPGMRGMPGSPGGPGSDGKPGPPGSQGESGRPGPPGPSGPRGQPGVMGFPGPKGNDGAPGKNGERGGPGGPGPQGPPGKNGETGPQGPPGPTGPGGDKGDTGPPGPQGLQGLPGTGGPPGENGKPGEPGPKGDAGAPGAPGGKGDAGAPGERGPPGLAGAPGLRGGAGPPGPEGGKGAAGPPGPPGAAGTPGLQGMPGERGGLGSPGPKGDKGEPGGPGADGVPGKDGPRGPTGPIGPPGPAGQPGDKGEGGAPGLPGIAGPRGSPGERGETGPPGPAGFPGAPGQNGEPGGKGERGAPGEKGEGGPPGVAGPPGGSGPAGPPGPQGVKGERGSPGGPGAAGFPGARGLPGPPGSNGNPGPPGPSGSPGKDGPPGPAGNTGAPGSPGVSGPKGDAGQPGEKGSPGAQGPPGAPGPLGIAGITGARGLAGPPGMPGPRGSPGPQGVKGESGKPGANGLSGERGPPGPQGLPGLAGTAGEPGRDGNPGSDGLPGRDGSPGGKGDRGENGSPGAPGAPGHPGPPGPVGPAGKSGDRGESGPAGPAGAPGPAGSRGAPGPQGPRGDKGETGERGAAGIKGHRGFPGNPGAPGSPGPAGQQGAIGSPGPAGPRGPVGPSGPPGKDGTSGHPGPIGPPGPRGNRGERGSEGSPGHPGQPGPPGPPGAPGPCCGGVGAAAIAGIGGEKAGGFAPYYGDEPMDFKINTDEIMTSLKSVNGQIESLISPDGSRKNPARNCRDLKFCHPELKSGEYWVDPNQGCKLDAIKVFCNMETGETCISANPLNVPRKHWWTDSSAEKKHVWFGESMDGGFQFSYGNPELPEDVLDVHLAFLRLLSSRASQNITYHCKNSIAYMDQASGNVKKALKLMGSNEGEFKAEGNSKFTYTVLEDGCTKHTGEWSKTVFEYRTRKAVRLPIVDIAPYDIGGPDQEFGVDVGPVCFL; B: QQEAVEGGCSHLGQSYADRDVWKPEPCQICVCDSGSVLCDDIICDDQELDCPNPEIPFGECCAVCPQPPTAPTRPPNGQGPQGPKGDPGPPGIPGRNGDPGIPGQPGSPGSPGPPGICESCPTGPQNYSPQYDSYDVKSGVAVGGLAGYPGPAGPPGPPGPPGTSGHPGSPGSPGYQGPPGEPGQAGPSGPPGPPGAIGPSGPAGKDGESGRPGRPGERGLPGPPGIKGPAGIPGFPGMKGHRGFDGRNGEKGETGAPGLKGENGLPGENGAPGPMGPRGAPGERGRPGLPGAAGARGNDGARGSDGQPGPPGPPGTAGFPGSPGAKGEVGPAGSPGSNGAPGQRGEPGPQGHAGAQGPPGPPGINGSPGGKGEMGPAGIPGAPGLMGARGPPGPAGANGAPGLRGGAGEPGKNGAKGEPGPRGERGEAGIPGVPGAKGEDGKDGSPGEPGANGLPGAAGERGAPGFRGPAGPNGIPGEKGPAGERGAPGPAGPRGAAGEPGRDGVPGGPGMRGMPGSPGGPGSDGKPGPPGSQGESGRPGPPGPSGPRGQPGVMGFPGPKGNDGAPGKNGERGGPGGPGPQGPPGKNGETGPQGPPGPTGPGGDKGDTGPPGPQGLQGLPGTGGPPGENGKPGEPGPKGDAGAPGAPGGKGDAGAPGERGPPGLAGAPGLRGGAGPPGPEGGKGAAGPPGPPGAAGTPGLQGMPGERGGLGSPGPKGDKGEPGGPGADGVPGKDGPRGPTGPIGPPGPAGQPGDKGEGGAPGLPGIAGPRGSPGERGETGPPGPAGFPGAPGQNGEPGGKGERGAPGEKGEGGPPGVAGPPGGSGPAGPPGPQGVKGERGSPGGPGAAGFPGARGLPGPPGSNGNPGPPGPSGSPGKDGPPGPAGNTGAPGSPGVSGPKGDAGQPGEKGSPGAQGPPGAPGPLGIAGITGARGLAGPPGMPGPRGSPGPQGVKGESGKPGANGLSGERGPPGPQGLPGLAGTAGEPGRDGNPGSDGLPGRDGSPGGKGDRGENGSPGAPGAPGHPGPPGPVGPAGKSGDRGESGPAGPAGAPGPAGSRGAPGPQGPRGDKGETGERGAAGIKGHRGFPGNPGAPGSPGPAGQQGAIGSPGPAGPRGPVGPSGPPGKDGTSGHPGPIGPPGPRGNRGERGSEGSPGHPGQPGPPGPPGAPGPCCGGVGAAAIAGIGGEKAGGFAPYYGDEPMDFKINTDEIMTSLKSVNGQIESLISPDGSRKNPARNCRDLKFCHPELKSGEYWVDPNQGCKLDAIKVFCNMETGETCISANPLNVPRKHWWTDSSAEKKHVWFGESMDGGFQFSYGNPELPEDVLDVHLAFLRLLSSRASQNITYHCKNSIAYMDQASGNVKKALKLMGSNEGEFKAEGNSKFTYTVLEDGCTKHTGEWSKTVFEYRTRKAVRLPIVDIAPYDIGGPDQEFGVDVGPVCFL
Selected Chain(s)	A,C,B
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:01:27)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:01:28)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (02:08:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/92407351384e165/tmp/folded.pdb                (02:08:01)
[INFO]       Main:     Simulation completed successfully.                                          (03:37:21)

• Minimal score value: -6.2152
• Maximal score value: 3.9878
• Average score: -1.1113
• Total score value: -4810.7265

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	Q	A	-2.2808
2	Q	A	-2.4034
3	E	A	-2.4571
4	A	A	-1.0642
5	V	A	-0.0696
6	E	A	-1.5775
7	G	A	-1.7148
8	G	A	-1.5905
9	C	A	0.0000
10	S	A	-0.8317
11	H	A	0.0000
12	L	A	-0.0849
13	G	A	-0.7374
14	Q	A	-1.2947
15	S	A	-0.7967
16	Y	A	-0.5724
17	A	A	-1.1744
18	D	A	-2.6710
19	R	A	-2.7425
20	D	A	-1.3421
21	V	A	0.6387
22	W	A	0.0000
23	K	A	-1.8024
24	P	A	-1.0363
25	E	A	-1.3800
26	P	A	-0.9683
27	C	A	-0.7587
28	Q	A	0.0000
29	I	A	-0.0433
30	C	A	0.0000
31	V	A	-0.1769
32	C	A	0.0000
33	D	A	-1.9711
34	S	A	-1.9407
35	G	A	-1.2833
36	S	A	-0.8271
37	V	A	0.0000
38	L	A	0.6345
39	C	A	-0.1227
40	D	A	-1.2299
41	D	A	-0.7665
42	I	A	-0.2082
43	I	A	-0.0521
44	C	A	0.0000
45	D	A	-0.8868
46	D	A	0.0000
47	Q	A	-1.1325
48	E	A	-1.1976
49	L	A	-0.2449
50	D	A	0.0000
51	C	A	0.0000
52	P	A	-0.9051
53	N	A	-0.8768
54	P	A	0.0000
55	E	A	-0.6806
56	I	A	0.5177
57	P	A	0.5599
58	F	A	1.1976
59	G	A	-0.5851
60	E	A	-1.0996
61	C	A	-0.3259
62	C	A	0.1659
63	A	A	0.0000
64	V	A	0.5704
65	C	A	0.1003
66	P	A	-0.8231
67	Q	A	-1.5428
68	P	A	-1.3802
69	P	A	-0.7734
70	T	A	-0.7433
71	A	A	-0.4974
72	P	A	-1.0077
73	T	A	-1.3764
74	R	A	-2.4636
75	P	A	-2.1113
76	P	A	-2.3910
77	N	A	-2.4415
78	G	A	-2.3438
79	Q	A	-2.5874
80	G	A	0.0000
81	P	A	-1.9214
82	Q	A	-2.7360
83	G	A	0.0000
84	P	A	-2.5407
85	K	A	-3.4740
86	G	A	0.0000
87	D	A	-3.4252
88	P	A	-2.6423
89	G	A	0.0000
90	P	A	-0.8582
91	P	A	0.3540
92	G	A	0.0000
93	I	A	1.8981
94	P	A	0.1533
95	G	A	0.0000
96	R	A	-3.7810
97	N	A	-4.8760
98	G	A	0.0000
99	D	A	-3.0162
100	P	A	-1.4271
101	G	A	0.0000
102	I	A	1.5327
103	P	A	0.5233
104	G	A	0.0000
105	Q	A	-1.6262
106	P	A	-1.8690
107	G	A	0.0000
108	S	A	-1.0430
109	P	A	-0.8999
110	G	A	0.0000
111	S	A	-0.7759
112	P	A	-0.8895
113	G	A	0.0000
114	P	A	-0.3867
115	P	A	0.5979
116	G	A	0.0000
117	I	A	1.8047
118	C	A	0.4964
119	E	A	-1.3421
120	S	A	-0.7344
121	C	A	-0.5968
122	P	A	-0.6867
123	T	A	-0.5117
124	G	A	-1.0748
125	P	A	-1.5908
126	Q	A	-2.1313
127	N	A	-2.4267
128	Y	A	0.0000
129	S	A	-1.0366
130	P	A	-0.6029
131	Q	A	-0.5207
132	Y	A	-0.3512
133	D	A	-0.7696
134	S	A	-0.6913
135	Y	A	-0.0632
136	D	A	-0.9627
137	V	A	-0.7879
138	K	A	-1.5570
139	S	A	-1.0496
140	G	A	0.0000
141	V	A	0.9978
142	A	A	0.0000
143	V	A	2.4038
144	G	A	0.0000
145	G	A	2.1738
146	L	A	2.2870
147	A	A	1.4655
148	G	A	1.5246
149	Y	A	1.5072
150	P	A	0.4418
151	G	A	-0.0142
152	P	A	-0.2910
153	A	A	-0.4435
154	G	A	-0.5584
155	P	A	-0.6704
156	P	A	-0.8576
157	G	A	0.0000
158	P	A	-0.7842
159	P	A	-0.8972
160	G	A	0.0000
161	P	A	-0.7642
162	P	A	-0.7946
163	G	A	0.0000
164	T	A	-0.6681
165	S	A	-1.2153
166	G	A	0.0000
167	H	A	-1.7561
168	P	A	-1.4986
169	G	A	0.0000
170	S	A	-0.9299
171	P	A	-0.9400
172	G	A	0.0000
173	S	A	-0.3826
174	P	A	-0.0772
175	G	A	0.0000
176	Y	A	0.6325
177	Q	A	-0.2285
178	G	A	0.0000
179	P	A	-0.9876
180	P	A	-1.7282
181	G	A	0.0000
182	E	A	-3.1768
183	P	A	-2.7455
184	G	A	0.0000
185	Q	A	-2.1390
186	A	A	-1.2983
187	G	A	0.0000
188	P	A	-0.7455
189	S	A	-0.7465
190	G	A	0.0000
191	P	A	-0.7593
192	P	A	-0.8820
193	G	A	0.0000
194	P	A	-0.7539
195	P	A	-0.1753
196	G	A	0.0000
197	A	A	1.7494
198	I	A	2.9076
199	G	A	0.0000
200	P	A	0.4951
201	S	A	-0.1359
202	G	A	0.0000
203	P	A	-1.3690
204	A	A	-2.2777
205	G	A	0.0000
206	K	A	-5.9744
207	D	A	-4.8832
208	G	A	-4.6466
209	E	A	-4.1761
210	S	A	-3.2590
211	G	A	0.0000
212	R	A	-3.3562
213	P	A	-3.2038
214	G	A	0.0000
215	R	A	-3.3072
216	P	A	-3.4314
217	G	A	0.0000
218	E	A	-3.7635
219	R	A	-3.2678
220	G	A	0.0000
221	L	A	0.9039
222	P	A	0.4413
223	G	A	0.0000
224	P	A	-0.1987
225	P	A	0.0405
226	G	A	0.3935
227	I	A	0.9642
228	K	A	-0.9991
229	G	A	0.0000
230	P	A	-0.3527
231	A	A	0.6240
232	G	A	0.0000
233	I	A	2.6790
234	P	A	2.3456
235	G	A	2.5147
236	F	A	2.5962
237	P	A	1.3209
238	G	A	0.0000
239	M	A	-0.4732
240	K	A	-2.8217
241	G	A	-3.3115
242	H	A	-3.2660
243	R	A	-3.2625
244	G	A	0.0000
245	F	A	0.2247
246	D	A	-1.8041
247	G	A	0.0000
248	R	A	-4.1449
249	N	A	-5.4205
250	G	A	0.0000
251	E	A	-5.3655
252	K	A	-5.5831
253	G	A	0.0000
254	E	A	-4.0379
255	T	A	-2.7116
256	G	A	0.0000
257	A	A	-0.7706
258	P	A	-0.5223
259	G	A	0.0000
260	L	A	-1.1723
261	K	A	-2.6576
262	G	A	0.0000
263	E	A	-3.2346
264	N	A	-2.4619
265	G	A	0.0000
266	L	A	0.2593
267	P	A	-0.9921
268	G	A	0.0000
269	E	A	-3.6440
270	N	A	-3.9415
271	G	A	0.0000
272	A	A	-1.2555
273	P	A	-0.6174
274	G	A	0.0000
275	P	A	0.4284
276	M	A	0.6097
277	G	A	0.0000
278	P	A	-1.3580
279	R	A	-2.6840
280	G	A	0.0000
281	A	A	-1.5008
282	P	A	-2.4091
283	G	A	0.0000
284	E	A	-4.7874
285	R	A	-5.6719
286	G	A	0.0000
287	R	A	-3.5383
288	P	A	-1.3373
289	G	A	0.0000
290	L	A	1.4517
291	P	A	0.8331
292	G	A	0.0000
293	A	A	0.2406
294	A	A	-0.8615
295	G	A	0.0000
296	A	A	-2.0131
297	R	A	-4.1345
298	G	A	0.0000
299	N	A	-4.1549
300	D	A	-4.9943
301	G	A	-4.0838
302	A	A	-2.9035
303	R	A	-4.0265
304	G	A	-3.7380
305	S	A	-3.2660
306	D	A	-4.2127
307	G	A	0.0000
308	Q	A	-2.9262
309	P	A	-2.2647
310	G	A	0.0000
311	P	A	-0.9113
312	P	A	-0.9395
313	G	A	0.0000
314	P	A	-0.8008
315	P	A	-0.7662
316	G	A	0.0000
317	T	A	0.0260
318	A	A	0.8819
319	G	A	0.0000
320	F	A	2.3762
321	P	A	1.3232
322	G	A	0.0000
323	S	A	-0.3520
324	P	A	-1.0661
325	G	A	0.0000
326	A	A	-1.9938
327	K	A	-3.4255
328	G	A	-3.0754
329	E	A	-2.1437
330	V	A	0.2073
331	G	A	0.0000
332	P	A	-0.0946
333	A	A	-0.1945
334	G	A	-0.6268
335	S	A	-0.7142
336	P	A	-1.2133
337	G	A	-1.7776
338	S	A	-1.7993
339	N	A	-2.2948
340	G	A	0.0000
341	A	A	-1.2485
342	P	A	-2.1983
343	G	A	0.0000
344	Q	A	-3.8276
345	R	A	-4.0237
346	G	A	0.0000
347	E	A	-3.0625
348	P	A	-2.5493
349	G	A	0.0000
350	P	A	-2.1870
351	Q	A	-2.7135
352	G	A	0.0000
353	H	A	-1.7806
354	A	A	-1.4598
355	G	A	0.0000
356	A	A	-1.2971
357	Q	A	-1.7948
358	G	A	0.0000
359	P	A	-1.0296
360	P	A	-0.8058
361	G	A	0.0000
362	P	A	-0.1243
363	P	A	0.2301
364	G	A	0.0000
365	I	A	1.1504
366	N	A	-0.6616
367	G	A	0.0000
368	S	A	-1.0702
369	P	A	-1.5160
370	G	A	-2.4306
371	G	A	-2.7308
372	K	A	-3.2374
373	G	A	-2.9153
374	E	A	-2.4330
375	M	A	-0.2700
376	G	A	0.0000
377	P	A	0.2635
378	A	A	0.9941
379	G	A	0.0000
380	I	A	2.3750
381	P	A	1.3867
382	G	A	0.0000
383	A	A	0.3843
384	P	A	0.6254
385	G	A	0.0000
386	L	A	2.6982
387	M	A	1.8977
388	G	A	0.0000
389	A	A	-0.8724
390	R	A	-2.7863
391	G	A	0.0000
392	P	A	-1.4604
393	P	A	-1.1237
394	G	A	0.0000
395	P	A	-0.4591
396	A	A	-0.6634
397	G	A	0.0000
398	A	A	-1.1694
399	N	A	-1.9835
400	G	A	0.0000
401	A	A	-0.4586
402	P	A	-0.4961
403	G	A	0.0000
404	L	A	-0.0423
405	R	A	-1.9007
406	G	A	-1.5989
407	G	A	-1.8557
408	A	A	-2.2196
409	G	A	-2.4626
410	E	A	-3.2871
411	P	A	-3.4851
412	G	A	-3.7368
413	K	A	-3.4772
414	N	A	-3.4325
415	G	A	-2.9088
416	A	A	-2.1292
417	K	A	-3.2765
418	G	A	0.0000
419	E	A	-3.3456
420	P	A	-2.9432
421	G	A	0.0000
422	P	A	-2.7380
423	R	A	-4.3195
424	G	A	0.0000
425	E	A	-5.3612
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1073	E	A	-3.1584
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1076	E	A	-2.0692
1077	R	A	-2.8027
1078	G	A	-0.8331
1079	A	A	0.0265
1080	A	A	0.6259
1081	G	A	0.2099
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1083	K	A	-2.0593
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1091	N	A	-1.7182
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1093	G	A	-1.0162
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1097	S	A	-0.7007
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1100	P	A	-1.0423
1101	A	A	-1.7016
1102	G	A	0.0000
1103	Q	A	-2.5947
1104	Q	A	-1.5211
1105	G	A	0.4232
1106	A	A	1.3468
1107	I	A	2.3976
1108	G	A	0.0000
1109	S	A	0.0849
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1111	G	A	-0.6133
1112	P	A	-0.5255
1113	A	A	-1.1980
1114	G	A	-1.9295
1115	P	A	-2.1441
1116	R	A	-2.3035
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1119	V	A	1.6157
1120	G	A	0.7399
1121	P	A	-0.1303
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1123	G	A	-1.0945
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1129	G	A	-2.4509
1130	T	A	-1.5272
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1133	H	A	-1.2699
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1190	A	A	-0.7549
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1198	G	A	0.0342
1199	D	A	-1.0212
1200	E	A	-2.1021
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1209	D	A	-1.9107
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1234	N	A	-1.4676
1235	P	A	0.0000
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1	Q	B	-2.2826
2	Q	B	-2.4041
3	E	B	-2.4434
4	A	B	-1.0455
5	V	B	-0.0955
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7	G	B	-1.4441
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14	Q	B	-1.4238
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144	G	B	0.0000
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1352	S	C	0.0000
1353	I	C	0.0000
1354	A	C	0.0000
1355	Y	C	-0.4287
1356	M	C	-0.6412
1357	D	C	0.0000
1358	Q	C	-1.8700
1359	A	C	-1.1506
1360	S	C	-0.9800
1361	G	C	-1.1294
1362	N	C	-0.8394
1363	V	C	0.0000
1364	K	C	-0.8282
1365	K	C	-0.8632
1366	A	C	0.0000
1367	L	C	0.0000
1368	K	C	0.0000
1369	L	C	0.0000
1370	M	C	-0.5280
1371	G	C	0.0000
1372	S	C	-0.4301
1373	N	C	-0.8568
1374	E	C	-1.6860
1375	G	C	0.0000
1376	E	C	-0.7964
1377	F	C	0.0000
1378	K	C	-0.7726
1379	A	C	-0.5551
1380	E	C	-1.3575
1381	G	C	-1.2724
1382	N	C	-1.0083
1383	S	C	-1.1934
1384	K	C	-2.0258
1385	F	C	0.0000
1386	T	C	-1.0601
1387	Y	C	0.0000
1388	T	C	-0.3029
1389	V	C	0.1197
1390	L	C	0.0541
1391	E	C	-1.7046
1392	D	C	-1.3564
1393	G	C	-1.4471
1394	C	C	0.0000
1395	T	C	-1.6392
1396	K	C	-2.4937
1397	H	C	-2.0622
1398	T	C	-1.4998
1399	G	C	-1.8664
1400	E	C	-2.2166
1401	W	C	-1.3683
1402	S	C	-1.3111
1403	K	C	-1.4926
1404	T	C	0.0000
1405	V	C	0.0000
1406	F	C	0.0000
1407	E	C	-0.7595
1408	Y	C	0.0000
1409	R	C	-2.8757
1410	T	C	-2.6099
1411	R	C	-3.2908
1412	K	C	-2.4122
1413	A	C	0.0000
1414	V	C	0.2563
1415	R	C	0.0000
1416	L	C	0.0000
1417	P	C	0.0000
1418	I	C	0.0000
1419	V	C	-0.2020
1420	D	C	0.0000
1421	I	C	0.0000
1422	A	C	0.0000
1423	P	C	0.0000
1424	Y	C	0.0000
1425	D	C	0.0000
1426	I	C	0.0000
1427	G	C	0.0000
1428	G	C	-1.1714
1429	P	C	-1.4224
1430	D	C	-2.3837
1431	Q	C	0.0000
1432	E	C	-2.1422
1433	F	C	0.0000
1434	G	C	0.0000
1435	V	C	0.0000
1436	D	C	-1.3896
1437	V	C	0.0000
1438	G	C	0.0000
1439	P	C	-0.0516
1440	V	C	0.0000
1441	C	C	-0.2911
1442	F	C	0.0000
1443	L	C	-0.6036

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.2579	8.4818
4.5	0.1866	8.4818
5.0	0.1007	8.4818
5.5	0.0155	8.4818
6.0	-0.0526	8.4818
6.5	-0.092	8.4818
7.0	-0.1026	8.4818
7.5	-0.0945	8.4818
8.0	-0.0759	8.4818
8.5	-0.0492	8.4818
9.0	-0.0136	8.4818