Project name: COL3A1

Chain sequence(s)	A: MMSFVQKGSWLLLALLHPTIILAQQEAVEGGCSHLGQSYADRDVWKPEPCQICVCDSGSVLCDDIICDDQELDCPNPEIPFGECCAVCPQPPTAPTRPPNGQGPQGPKGDPGPPGIPGRNGDPGIPGQPGSPGSPGPPGICESCPTGPQNYSPQYDSYDVKSGVAVGGLAGYPGPAGPPGPPGPPGTSGHPGSPGSPGYQGPPGEPGQAGPSGPPGPPGAIGPSGPAGKDGESGRPGRPGERGLPGPPGIKGPAGIPGFPGMKGHRGFDGRNGEKGETGAPGLKGENGLPGENGAPGPMGPRGAPGERGRPGLPGAAGARGNDGARGSDGQPGPPGPPGTAGFPGSPGAKGEVGPAGSPGSNGAPGQRGEPGPQGHAGAQGPPGPPGINGSPGGKGEMGPAGIPGAPGLMGARGPPGPAGANGAPGLRGGAGEPGKNGAKGEPGPRGERGEAGIPGVPGAKGEDGKDGSPGEPGANGLPGAAGERGAPGFRGPAGPNGIPGEKGPAGERGAPGPAGPRGAAGEPGRDGVPGGPGMRGMPGSPGGPGSDGKPGPPGSQGESGRPGPPGPSGPRGQPGVMGFPGPKGNDGAPGKNGERGGPGGPGPQGPPGKNGETGPQGPPGPTGPGGDKGDTGPPGPQGLQGLPGTGGPPGENGKPGEPGPKGDAGAPGAPGGKGDAGAPGERGPPGLAGAPGLRGGAGPPGPEGGKGAAGPPGPPGAAGTPGLQGMPGERGGLGSPGPKGDKGEPGGPGADGVPGKDGPRGPTGPIGPPGPAGQPGDKGEGGAPGLPGIAGPRGSPGERGETGPPGPAGFPGAPGQNGEPGGKGERGAPGEKGEGGPPGVAGPPGGSGPAGPPGPQGVKGERGSPGGPGAAGFPGARGLPGPPGSNGNPGPPGPSGSPGKDGPPGPAGNTGAPGSPGVSGPKGDAGQPGEKGSPGAQGPPGAPGPLGIAGITGARGLAGPPGMPGPRGSPGPQGVKGESGKPGANGLSGERGPPGPQGLPGLAGTAGEPGRDGNPGSDGLPGRDGSPGGKGDRGENGSPGAPGAPGHPGPPGPVGPAGKSGDRGESGPAGPAGAPGPAGSRGAPGPQGPRGDKGETGERGAAGIKGHRGFPGNPGAPGSPGPAGQQGAIGSPGPAGPRGPVGPSGPPGKDGTSGHPGPIGPPGPRGNRGERGSEGSPGHPGQPGPPGPPGAPGPCCGGVGAAAIAGIGGEKAGGFAPYYGDEPMDFKINTDEIMTSLKSVNGQIESLISPDGSRKNPARNCRDLKFCHPELKSGEYWVDPNQGCKLDAIKVFCNMETGETCISANPLNVPRKHWWTDSSAEKKHVWFGESMDGGFQFSYGNPELPEDVLDVHLAFLRLLSSRASQNITYHCKNSIAYMDQASGNVKKALKLMGSNEGEFKAEGNSKFTYTVLEDGCTKHTGEWSKTVFEYRTRKAVRLPIVDIAPYDIGGPDQEFGVDVGPVCFL
Selected Chain(s)	A
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/512bf97b6b93276/tmp/folded.pdb                (00:11:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:12)

• Minimal score value: -3.7388
• Maximal score value: 3.504
• Average score: -1.0299
• Total score value: -1509.7983

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	M	A	2.0185
2	M	A	2.1909
3	S	A	1.3754
4	F	A	2.1836
5	V	A	1.8759
6	Q	A	-0.1888
7	K	A	-0.5117
8	G	A	0.6696
9	S	A	1.3691
10	W	A	2.1778
11	L	A	3.0383
12	L	A	3.5035
13	L	A	3.1562
14	A	A	2.6478
15	L	A	3.5040
16	L	A	3.3042
17	H	A	1.8475
18	P	A	1.7742
19	T	A	2.1928
20	I	A	3.1850
21	I	A	2.9883
22	L	A	2.3491
23	A	A	0.9226
24	Q	A	-0.6928
25	Q	A	-1.5581
26	E	A	-2.4500
27	A	A	-1.0471
28	V	A	-0.1482
29	E	A	-1.6653
30	G	A	0.0000
31	G	A	-1.4274
32	C	A	0.0000
33	S	A	-0.4867
34	H	A	0.0327
35	L	A	0.8068
36	G	A	-0.4349
37	Q	A	-1.1323
38	S	A	-0.8601
39	Y	A	-1.0296
40	A	A	-1.4176
41	D	A	-2.8231
42	R	A	-2.7545
43	D	A	-1.3720
44	V	A	0.7058
45	W	A	0.0000
46	K	A	-2.1564
47	P	A	-1.2904
48	E	A	-2.7802
49	P	A	-1.6485
50	C	A	-1.1121
51	Q	A	-1.5963
52	I	A	-0.4696
53	C	A	0.0000
54	V	A	-0.0151
55	C	A	0.0000
56	D	A	-1.7980
57	S	A	-1.9046
58	G	A	-1.3733
59	S	A	-0.6850
60	V	A	0.1740
61	L	A	1.0516
62	C	A	0.0822
63	D	A	-1.1116
64	D	A	-1.1301
65	I	A	0.0781
66	I	A	0.8569
67	C	A	-0.4154
68	D	A	-2.5165
69	D	A	-3.6525
70	Q	A	-3.4963
71	E	A	-3.2233
72	L	A	-1.5949
73	D	A	-2.1763
74	C	A	-1.2027
75	P	A	-1.1795
76	N	A	-1.6851
77	P	A	-0.7211
78	E	A	-0.2607
79	I	A	1.5831
80	P	A	0.9454
81	F	A	1.4652
82	G	A	-0.6436
83	E	A	-1.2355
84	C	A	0.0426
85	C	A	0.2219
86	A	A	0.4668
87	V	A	0.6725
88	C	A	-0.1830
89	P	A	-0.7905
90	Q	A	-1.4123
91	P	A	-0.9622
92	P	A	-0.7623
93	T	A	-0.5069
94	A	A	-0.4997
95	P	A	-0.8681
96	T	A	-1.1813
97	R	A	-2.2773
98	P	A	-1.6549
99	P	A	-1.6340
100	N	A	-2.0947
101	G	A	-1.9987
102	Q	A	-2.2651
103	G	A	-1.8553
104	P	A	-1.6731
105	Q	A	-2.1537
106	G	A	-1.7487
107	P	A	-1.6648
108	K	A	-2.7446
109	G	A	-2.4461
110	D	A	-2.7102
111	P	A	-2.1700
112	G	A	-1.7734
113	P	A	-0.8191
114	P	A	-0.6960
115	G	A	-0.1390
116	I	A	1.1758
117	P	A	-0.3021
118	G	A	-1.4294
119	R	A	-2.8269
120	N	A	-3.0286
121	G	A	-2.6376
122	D	A	-2.5550
123	P	A	-1.1558
124	G	A	-0.2661
125	I	A	1.0635
126	P	A	-0.0019
127	G	A	-0.8402
128	Q	A	-1.4768
129	P	A	-1.2781
130	G	A	-1.3483
131	S	A	-1.4163
132	P	A	-0.9042
133	G	A	-1.0237
134	S	A	-0.8988
135	P	A	-0.8119
136	G	A	-0.8745
137	P	A	-0.5521
138	P	A	-0.3246
139	G	A	0.5048
140	I	A	1.6594
141	C	A	0.7521
142	E	A	-1.0162
143	S	A	-0.5867
144	C	A	0.1101
145	P	A	-0.2114
146	T	A	-0.3539
147	G	A	-0.9039
148	P	A	-1.3399
149	Q	A	-1.8476
150	N	A	-1.4191
151	Y	A	0.2944
152	S	A	-0.2188
153	P	A	-0.4099
154	Q	A	-1.0605
155	Y	A	-0.2529
156	D	A	-1.2046
157	S	A	-0.6062
158	Y	A	0.2032
159	D	A	-0.6205
160	V	A	0.2798
161	K	A	-1.4895
162	S	A	-0.6550
163	G	A	0.0882
164	V	A	1.8532
165	A	A	1.6495
166	V	A	1.8469
167	G	A	0.4941
168	G	A	0.4882
169	L	A	1.1107
170	A	A	0.7007
171	G	A	0.1610
172	Y	A	0.5609
173	P	A	-0.8483
174	G	A	-1.1512
175	P	A	-0.9229
176	A	A	-0.7368
177	G	A	-0.9902
178	P	A	-0.7357
179	P	A	-0.7833
180	G	A	-0.9526
181	P	A	-0.8498
182	P	A	-0.8196
183	G	A	-0.9502
184	P	A	-0.8164
185	P	A	-0.7962
186	G	A	-0.8116
187	T	A	-0.5928
188	S	A	-0.7821
189	G	A	-1.1235
190	H	A	-1.5111
191	P	A	-1.1963
192	G	A	-1.0245
193	S	A	-0.7583
194	P	A	-0.7967
195	G	A	-1.0387
196	S	A	-1.0673
197	P	A	-0.6717
198	G	A	-0.4237
199	Y	A	0.4431
200	Q	A	-0.7785
201	G	A	-0.7739
202	P	A	-1.1542
203	P	A	-1.1059
204	G	A	-1.6378
205	E	A	-2.5232
206	P	A	-1.8307
207	G	A	-1.7230
208	Q	A	-1.8005
209	A	A	-0.9246
210	G	A	-0.9559
211	P	A	-0.8441
212	S	A	-0.7525
213	G	A	-0.9330
214	P	A	-0.8246
215	P	A	-0.8375
216	G	A	-0.9622
217	P	A	-0.8006
218	P	A	-0.5042
219	G	A	-0.2772
220	A	A	0.5753
221	I	A	1.6013
222	G	A	0.3036
223	P	A	-0.2767
224	S	A	-0.4962
225	G	A	-0.7401
226	P	A	-0.7022
227	A	A	-1.0613
228	G	A	-1.9858
229	K	A	-3.0884
230	D	A	-3.4877
231	G	A	-2.8586
232	E	A	-3.1895
233	S	A	-2.1357
234	G	A	-2.1495
235	R	A	-2.8822
236	P	A	-1.9942
237	G	A	-2.1799
238	R	A	-2.9128
239	P	A	-2.2200
240	G	A	-2.5565
241	E	A	-3.2075
242	R	A	-2.7492
243	G	A	-1.2675
244	L	A	0.3370
245	P	A	-0.1896
246	G	A	-0.4965
247	P	A	-0.2796
248	P	A	-0.5105
249	G	A	-0.2541
250	I	A	0.6990
251	K	A	-1.1642
252	G	A	-0.9604
253	P	A	-0.4280
254	A	A	-0.1859
255	G	A	0.2747
256	I	A	1.7849
257	P	A	0.8034
258	G	A	0.7043
259	F	A	1.8360
260	P	A	0.3168
261	G	A	-0.1303
262	M	A	-0.0354
263	K	A	-2.0120
264	G	A	-2.0404
265	H	A	-2.2435
266	R	A	-2.6794
267	G	A	-1.4342
268	F	A	-0.0253
269	D	A	-1.7526
270	G	A	-2.0296
271	R	A	-2.9293
272	N	A	-2.9189
273	G	A	-2.9143
274	E	A	-3.3574
275	K	A	-3.3772
276	G	A	-2.5418
277	E	A	-2.4962
278	T	A	-1.3328
279	G	A	-0.9035
280	A	A	-0.4391
281	P	A	-0.2446
282	G	A	-0.2240
283	L	A	0.3492
284	K	A	-1.7123
285	G	A	-2.3112
286	E	A	-3.1373
287	N	A	-2.2030
288	G	A	-1.0936
289	L	A	0.5904
290	P	A	-0.5673
291	G	A	-1.5487
292	E	A	-2.6584
293	N	A	-2.5611
294	G	A	-1.7072
295	A	A	-0.9915
296	P	A	-0.6305
297	G	A	-0.5359
298	P	A	-0.1774
299	M	A	0.2073
300	G	A	-0.7345
301	P	A	-1.2786
302	R	A	-2.1715
303	G	A	-1.5766
304	A	A	-1.1142
305	P	A	-1.4402
306	G	A	-2.0491
307	E	A	-3.3011
308	R	A	-3.5157
309	G	A	-2.8795
310	R	A	-2.7456
311	P	A	-1.4748
312	G	A	-0.4565
313	L	A	0.8319
314	P	A	0.1837
315	G	A	-0.2657
316	A	A	0.1458
317	A	A	0.1374
318	G	A	-0.4591
319	A	A	-0.8861
320	R	A	-2.6934
321	G	A	-2.5687
322	N	A	-3.0012
323	D	A	-3.0023
324	G	A	-1.9209
325	A	A	-1.6576
326	R	A	-2.1855
327	G	A	-1.8943
328	S	A	-2.0118
329	D	A	-2.5557
330	G	A	-2.3033
331	Q	A	-2.1130
332	P	A	-1.4301
333	G	A	-1.1676
334	P	A	-0.9491
335	P	A	-0.8192
336	G	A	-0.9247
337	P	A	-0.7861
338	P	A	-0.7382
339	G	A	-0.7133
340	T	A	-0.4203
341	A	A	-0.0259
342	G	A	0.3743
343	F	A	1.5054
344	P	A	0.2735
345	G	A	-0.4262
346	S	A	-0.7218
347	P	A	-0.8846
348	G	A	-1.3509
349	A	A	-1.7376
350	K	A	-2.5252
351	G	A	-2.1319
352	E	A	-1.6024
353	V	A	0.3075
354	G	A	-0.1493
355	P	A	-0.0976
356	A	A	-0.3153
357	G	A	-0.6512
358	S	A	-0.6693
359	P	A	-0.7475
360	G	A	-1.0568
361	S	A	-1.2430
362	N	A	-1.7242
363	G	A	-1.1484
364	A	A	-0.8258
365	P	A	-1.1948
366	G	A	-1.7997
367	Q	A	-2.8473
368	R	A	-3.2232
369	G	A	-2.7601
370	E	A	-2.8485
371	P	A	-1.7018
372	G	A	-1.4175
373	P	A	-1.3778
374	Q	A	-1.9571
375	G	A	-1.6212
376	H	A	-1.6314
377	A	A	-1.0522
378	G	A	-0.8764
379	A	A	-0.9623
380	Q	A	-1.5761
381	G	A	-1.2569
382	P	A	-0.9820
383	P	A	-0.9408
384	G	A	-0.9179
385	P	A	-0.7874
386	P	A	-0.4703
387	G	A	0.0634
388	I	A	1.0845
389	N	A	-0.4100
390	G	A	-0.5990
391	S	A	-1.1445
392	P	A	-0.9851
393	G	A	-1.3261
394	G	A	-1.6854
395	K	A	-2.7016
396	G	A	-2.2692
397	E	A	-2.0845
398	M	A	-0.1996
399	G	A	-0.3739
400	P	A	-0.3126
401	A	A	0.0676
402	G	A	0.3705
403	I	A	1.5568
404	P	A	0.3982
405	G	A	-0.1936
406	A	A	-0.0806
407	P	A	-0.1471
408	G	A	0.2928
409	L	A	1.6830
410	M	A	1.4584
411	G	A	-0.0676
412	A	A	-0.9676
413	R	A	-2.2235
414	G	A	-1.5719
415	P	A	-1.1060
416	P	A	-0.9561
417	G	A	-0.7507
418	P	A	-0.6027
419	A	A	-0.3664
420	G	A	-0.7138
421	A	A	-0.8687
422	N	A	-1.5531
423	G	A	-1.1039
424	A	A	-0.5009
425	P	A	-0.2156
426	G	A	-0.1494
427	L	A	0.2628
428	R	A	-1.5803
429	G	A	-1.4862
430	G	A	-1.1858
431	A	A	-0.9781
432	G	A	-1.5791
433	E	A	-2.2552
434	P	A	-1.9074
435	G	A	-2.3216
436	K	A	-2.7299
437	N	A	-2.4217
438	G	A	-1.8690
439	A	A	-1.5487
440	K	A	-2.4143
441	G	A	-2.3485
442	E	A	-2.7097
443	P	A	-2.1025
444	G	A	-1.8089
445	P	A	-2.0158
446	R	A	-2.9454
447	G	A	-2.9154
448	E	A	-3.7126
449	R	A	-3.6726
450	G	A	-2.8941
451	E	A	-2.5347
452	A	A	-1.0150
453	G	A	-0.0868
454	I	A	1.5461
455	P	A	0.6970
456	G	A	0.6039
457	V	A	1.5080
458	P	A	0.2414
459	G	A	-0.6309
460	A	A	-0.9258
461	K	A	-2.4463
462	G	A	-2.7104
463	E	A	-3.3827
464	D	A	-3.3812
465	G	A	-3.1148
466	K	A	-3.2759
467	D	A	-3.0352
468	G	A	-2.0068
469	S	A	-1.0306
470	P	A	-1.2489
471	G	A	-1.7146
472	E	A	-2.3472
473	P	A	-1.4472
474	G	A	-1.1943
475	A	A	-0.9183
476	N	A	-1.2329
477	G	A	-0.2375
478	L	A	0.7743
479	P	A	0.1696
480	G	A	-0.2596
481	A	A	-0.3009
482	A	A	-0.6349
483	G	A	-1.7417
484	E	A	-3.0323
485	R	A	-3.0713
486	G	A	-1.8573
487	A	A	-0.8244
488	P	A	-0.6099
489	G	A	-0.0724
490	F	A	0.6232
491	R	A	-1.3094
492	G	A	-0.9668
493	P	A	-0.7775
494	A	A	-0.4660
495	G	A	-0.8471
496	P	A	-1.1732
497	N	A	-1.3136
498	G	A	-0.3654
499	I	A	1.2540
500	P	A	0.1417
501	G	A	-1.2884
502	E	A	-2.9867
503	K	A	-2.8825
504	G	A	-1.6726
505	P	A	-0.8792
506	A	A	-0.7950
507	G	A	-2.0007
508	E	A	-3.0470
509	R	A	-3.0194
510	G	A	-1.8657
511	A	A	-0.7820
512	P	A	-0.6517
513	G	A	-0.8170
514	P	A	-0.6252
515	A	A	-0.5000
516	G	A	-1.1741
517	P	A	-1.5972
518	R	A	-2.3454
519	G	A	-1.6077
520	A	A	-0.6279
521	A	A	-0.7838
522	G	A	-1.3701
523	E	A	-2.2919
524	P	A	-2.0186
525	G	A	-2.3513
526	R	A	-3.0789
527	D	A	-2.5974
528	G	A	-1.0072
529	V	A	0.9187
530	P	A	0.3018
531	G	A	-0.4988
532	G	A	-0.9735
533	P	A	-0.6143
534	G	A	-0.5400
535	M	A	-0.3429
536	R	A	-1.4248
537	G	A	-0.7650
538	M	A	0.2365
539	P	A	-0.1529
540	G	A	-0.5429
541	S	A	-0.6219
542	P	A	-0.8210
543	G	A	-0.9768
544	G	A	-1.0380
545	P	A	-0.8962
546	G	A	-1.2761
547	S	A	-1.8459
548	D	A	-2.6520
549	G	A	-2.2866
550	K	A	-2.6478
551	P	A	-1.8576
552	G	A	-1.3658
553	P	A	-1.0275
554	P	A	-0.8374
555	G	A	-1.0701
556	S	A	-1.3765
557	Q	A	-2.1181
558	G	A	-2.2380
559	E	A	-2.6040
560	S	A	-1.8602
561	G	A	-1.9752
562	R	A	-2.4694
563	P	A	-1.7558
564	G	A	-1.7585
565	P	A	-0.8862
566	P	A	-0.8840
567	G	A	-1.4908
568	P	A	-0.7982
569	S	A	-0.9079
570	G	A	-1.7120
571	P	A	-1.9503
572	R	A	-2.9177
573	G	A	-2.4762
574	Q	A	-1.8635
575	P	A	-0.7772
576	G	A	0.0286
577	V	A	1.9320
578	M	A	1.8972
579	G	A	1.3651
580	F	A	1.8588
581	P	A	0.4109
582	G	A	-0.6459
583	P	A	-1.2394
584	K	A	-2.4145
585	G	A	-2.3888
586	N	A	-2.8027
587	D	A	-2.6911
588	G	A	-1.6506
589	A	A	-0.7747
590	P	A	-0.8890
591	G	A	-1.7774
592	K	A	-2.6960
593	N	A	-2.7719
594	G	A	-2.5956
595	E	A	-3.2944
596	R	A	-3.1204
597	G	A	-1.9834
598	G	A	-1.2622
599	P	A	-0.9129
600	G	A	-0.9566
601	G	A	-0.9373
602	P	A	-0.8396
603	G	A	-1.1521
604	P	A	-1.2469
605	Q	A	-1.7732
606	G	A	-1.4141
607	P	A	-0.9458
608	P	A	-1.1846
609	G	A	-1.7719
610	K	A	-2.6856
611	N	A	-2.8450
612	G	A	-2.4815
613	E	A	-2.5176
614	T	A	-1.4782
615	G	A	-1.3031
616	P	A	-1.2067
617	Q	A	-1.7226
618	G	A	-1.2690
619	P	A	-0.9716
620	P	A	-0.7430
621	G	A	-0.8023
622	P	A	-0.7127
623	T	A	-0.5887
624	G	A	-0.7606
625	P	A	-0.8162
626	G	A	-1.3449
627	G	A	-1.9921
628	D	A	-3.0585
629	K	A	-3.2844
630	G	A	-2.5431
631	D	A	-2.5006
632	T	A	-1.3005
633	G	A	-1.0544
634	P	A	-0.7688
635	P	A	-0.7812
636	G	A	-0.9964
637	P	A	-1.2133
638	Q	A	-1.3180
639	G	A	-0.6892
640	L	A	0.5516
641	Q	A	-0.5216
642	G	A	-0.1940
643	L	A	0.9422
644	P	A	-0.0446
645	G	A	-0.3586
646	T	A	-0.5256
647	G	A	-0.9826
648	G	A	-1.0531
649	P	A	-1.1001
650	P	A	-1.3748
651	G	A	-2.0534
652	E	A	-3.0607
653	N	A	-2.9822
654	G	A	-2.6217
655	K	A	-2.8523
656	P	A	-2.0071
657	G	A	-1.9829
658	E	A	-2.5892
659	P	A	-1.5355
660	G	A	-1.6005
661	P	A	-1.8584
662	K	A	-2.5892
663	G	A	-2.4883
664	D	A	-2.5546
665	A	A	-1.1493
666	G	A	-0.9433
667	A	A	-0.4173
668	P	A	-0.5662
669	G	A	-0.6659
670	A	A	-0.4515
671	P	A	-0.6395
672	G	A	-1.2023
673	G	A	-1.6876
674	K	A	-2.6008
675	G	A	-2.2233
676	D	A	-2.4215
677	A	A	-1.1354
678	G	A	-0.8343
679	A	A	-0.5909
680	P	A	-0.9409
681	G	A	-2.1459
682	E	A	-3.1777
683	R	A	-3.1233
684	G	A	-2.0773
685	P	A	-1.3219
686	P	A	-0.3998
687	G	A	0.0579
688	L	A	1.1934
689	A	A	0.4778
690	G	A	-0.0890
691	A	A	-0.0763
692	P	A	-0.3983
693	G	A	-0.1926
694	L	A	0.2042
695	R	A	-1.5411
696	G	A	-1.3136
697	G	A	-1.1487
698	A	A	-0.5467
699	G	A	-0.8109
700	P	A	-0.8186
701	P	A	-0.7820
702	G	A	-1.2278
703	P	A	-1.6143
704	E	A	-2.5450
705	G	A	-2.1228
706	G	A	-2.0170
707	K	A	-2.4385
708	G	A	-1.4177
709	A	A	-0.5772
710	A	A	-0.5024
711	G	A	-0.6056
712	P	A	-0.6736
713	P	A	-0.7574
714	G	A	-0.8468
715	P	A	-0.7920
716	P	A	-0.6975
717	G	A	-0.5863
718	A	A	-0.3123
719	A	A	-0.2485
720	G	A	-0.5212
721	T	A	-0.5161
722	P	A	-0.2920
723	G	A	0.0110
724	L	A	0.5347
725	Q	A	-0.6672
726	G	A	-0.3846
727	M	A	0.3415
728	P	A	-0.4192
729	G	A	-1.7528
730	E	A	-3.1760
731	R	A	-3.2420
732	G	A	-1.8839
733	G	A	-0.8698
734	L	A	0.5295
735	G	A	-0.1233
736	S	A	-0.4273
737	P	A	-0.7291
738	G	A	-1.2434
739	P	A	-1.7023
740	K	A	-2.8530
741	G	A	-2.9783
742	D	A	-3.4428
743	K	A	-3.4956
744	G	A	-2.8155
745	E	A	-2.6238
746	P	A	-1.7324
747	G	A	-1.3021
748	G	A	-1.0158
749	P	A	-0.8448
750	G	A	-1.1526
751	A	A	-1.2727
752	D	A	-1.6921
753	G	A	-0.6270
754	V	A	0.8708
755	P	A	-0.1172
756	G	A	-1.4155
757	K	A	-2.9414
758	D	A	-3.0227
759	G	A	-2.3574
760	P	A	-1.8395
761	R	A	-2.4556
762	G	A	-1.8937
763	P	A	-1.3559
764	T	A	-0.9007
765	G	A	-0.4726
766	P	A	0.3033
767	I	A	1.4001
768	G	A	0.2833
769	P	A	-0.3097
770	P	A	-0.8001
771	G	A	-0.8012
772	P	A	-0.6508
773	A	A	-0.7345
774	G	A	-1.1170
775	Q	A	-1.8888
776	P	A	-1.8919
777	G	A	-2.3519
778	D	A	-3.2451
779	K	A	-3.4952
780	G	A	-2.9097
781	E	A	-2.7809
782	G	A	-2.0011
783	G	A	-1.1180
784	A	A	-0.4744
785	P	A	-0.2192
786	G	A	0.2388
787	L	A	1.0169
788	P	A	0.5749
789	G	A	0.8706
790	I	A	1.6286
791	A	A	0.6365
792	G	A	-0.4894
793	P	A	-1.4481
794	R	A	-2.3219
795	G	A	-1.5706
796	S	A	-1.2573
797	P	A	-1.1161
798	G	A	-1.9602
799	E	A	-3.3670
800	R	A	-3.4900
801	G	A	-2.9866
802	E	A	-2.8280
803	T	A	-1.3293
804	G	A	-1.0740
805	P	A	-0.9549
806	P	A	-0.7849
807	G	A	-0.7541
808	P	A	-0.6226
809	A	A	-0.0168
810	G	A	0.1325
811	F	A	1.1926
812	P	A	-0.1073
813	G	A	-1.3558
814	A	A	-0.5137
815	P	A	-1.0556
816	G	A	-1.5643
817	Q	A	-2.4915
818	N	A	-2.7379
819	G	A	-2.5568
820	E	A	-2.7522
821	P	A	-1.6627
822	G	A	-1.7493
823	G	A	-2.2124
824	K	A	-2.6871
825	G	A	-2.8852
826	E	A	-3.4860
827	R	A	-3.0598
828	G	A	-1.9690
829	A	A	-0.7841
830	P	A	-0.8946
831	G	A	-1.7708
832	E	A	-3.0126
833	K	A	-3.2972
834	G	A	-2.7797
835	E	A	-2.7633
836	G	A	-1.7640
837	G	A	-1.3610
838	P	A	-0.8218
839	P	A	-0.3431
840	G	A	0.3331
841	V	A	1.3495
842	A	A	0.4392
843	G	A	-0.2952
844	P	A	-0.5410
845	P	A	-0.8049
846	G	A	-0.9187
847	G	A	-0.9378
848	S	A	-0.8323
849	G	A	-0.8530
850	P	A	-0.6206
851	A	A	-0.3775
852	G	A	-0.5853
853	P	A	-0.5661
854	P	A	-1.0432
855	G	A	-0.9999
856	P	A	-1.1079
857	Q	A	-1.7559
858	G	A	-0.6214
859	V	A	-0.0046
860	K	A	-1.8607
861	G	A	-2.4846
862	E	A	-3.3595
863	R	A	-3.4346
864	G	A	-2.4351
865	S	A	-1.3692
866	P	A	-0.9523
867	G	A	-1.0113
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869	P	A	-0.8212
870	G	A	-0.7012
871	A	A	-0.1438
872	A	A	0.0578
873	G	A	0.3320
874	F	A	1.0299
875	P	A	-0.1731
876	G	A	-1.3717
877	A	A	-1.9015
878	R	A	-2.2157
879	G	A	-1.0794
880	L	A	0.6146
881	P	A	-0.2101
882	G	A	-0.5171
883	P	A	-0.6375
884	P	A	-1.0025
885	G	A	-1.2158
886	S	A	-1.4239
887	N	A	-2.0635
888	G	A	-1.9181
889	N	A	-2.0692
890	P	A	-1.4534
891	G	A	-1.2059
892	P	A	-0.9646
893	P	A	-0.8412
894	G	A	-0.9447
895	P	A	-0.8052
896	S	A	-0.7945
897	G	A	-0.9014
898	S	A	-0.9140
899	P	A	-1.3112
900	G	A	-2.1529
901	K	A	-3.0243
902	D	A	-3.0724
903	G	A	-2.0254
904	P	A	-1.1762
905	P	A	-1.0001
906	G	A	-0.8804
907	P	A	-0.8235
908	A	A	-0.7773
909	G	A	-1.2533
910	N	A	-1.6624
911	T	A	-1.0417
912	G	A	-0.9696
913	A	A	-0.6164
914	P	A	-0.6504
915	G	A	-0.8384
916	S	A	-0.5156
917	P	A	-0.3557
918	G	A	0.1306
919	V	A	1.2315
920	S	A	0.2802
921	G	A	-0.6170
922	P	A	-1.4534
923	K	A	-2.5549
924	G	A	-2.3373
925	D	A	-2.6141
926	A	A	-1.4256
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928	Q	A	-2.0236
929	P	A	-1.6602
930	G	A	-2.0472
931	E	A	-3.1532
932	K	A	-2.9933
933	G	A	-2.0233
934	S	A	-1.0496
935	P	A	-0.6938
936	G	A	-0.9243
937	A	A	-0.9535
938	Q	A	-1.5515
939	G	A	-1.3245
940	P	A	-0.9651
941	P	A	-0.7205
942	G	A	-0.7997
943	A	A	-0.5379
944	P	A	-0.4398
945	G	A	-0.4463
946	P	A	0.3937
947	L	A	1.5524
948	G	A	1.0968
949	I	A	2.2404
950	A	A	1.3532
951	G	A	0.9768
952	I	A	1.8827
953	T	A	0.3974
954	G	A	-0.5704
955	A	A	-1.0224
956	R	A	-1.8596
957	G	A	-0.6812
958	L	A	0.8554
959	A	A	0.3724
960	G	A	-0.3868
961	P	A	-0.4243
962	P	A	-0.4740
963	G	A	-0.3219
964	M	A	0.4691
965	P	A	-0.4895
966	G	A	-1.0319
967	P	A	-1.4424
968	R	A	-2.4102
969	G	A	-1.6303
970	S	A	-1.1666
971	P	A	-1.1641
972	G	A	-1.1618
973	P	A	-1.0374
974	Q	A	-1.4857
975	G	A	-0.7647
976	V	A	0.0843
977	K	A	-1.6984
978	G	A	-1.8477
979	E	A	-2.4146
980	S	A	-1.8570
981	G	A	-1.9503
982	K	A	-2.1846
983	P	A	-1.4455
984	G	A	-1.1874
985	A	A	-0.9271
986	N	A	-1.2739
987	G	A	-0.3373
988	L	A	0.8597
989	S	A	-0.4034
990	G	A	-1.8153
991	E	A	-3.1208
992	R	A	-3.1754
993	G	A	-2.0525
994	P	A	-1.1974
995	P	A	-1.1856
996	G	A	-1.1933
997	P	A	-1.0622
998	Q	A	-1.4279
999	G	A	-0.5317
1000	L	A	1.0107
1001	P	A	0.3240
1002	G	A	0.4475
1003	L	A	1.3581
1004	A	A	0.3786
1005	G	A	-0.1079
1006	T	A	-0.1983
1007	A	A	-0.7719
1008	G	A	-1.5668
1009	E	A	-2.2966
1010	P	A	-1.8643
1011	G	A	-2.4891
1012	R	A	-3.1460
1013	D	A	-3.3326
1014	G	A	-2.5733
1015	N	A	-2.1963
1016	P	A	-1.5795
1017	G	A	-1.4277
1018	S	A	-1.6227
1019	D	A	-1.8529
1020	G	A	-0.6855
1021	L	A	0.4311
1022	P	A	-0.3342
1023	G	A	-1.7681
1024	R	A	-2.9673
1025	D	A	-3.0929
1026	G	A	-2.1495
1027	S	A	-1.0646
1028	P	A	-0.7855
1029	G	A	-1.2662
1030	G	A	-1.6999
1031	K	A	-2.6610
1032	G	A	-2.7334
1033	D	A	-3.5991
1034	R	A	-3.6196
1035	G	A	-3.0878
1036	E	A	-3.4126
1037	N	A	-2.8082
1038	G	A	-1.8482
1039	S	A	-1.1626
1040	P	A	-0.8634
1041	G	A	-0.7971
1042	A	A	-0.4819
1043	P	A	-0.6073
1044	G	A	-0.7363
1045	A	A	-0.5814
1046	P	A	-0.8493
1047	G	A	-1.2479
1048	H	A	-1.5446
1049	P	A	-1.1928
1050	G	A	-1.1789
1051	P	A	-0.9309
1052	P	A	-0.5720
1053	G	A	-0.4821
1054	P	A	0.1327
1055	V	A	1.2201
1056	G	A	0.0989
1057	P	A	-0.3890
1058	A	A	-0.5657
1059	G	A	-1.4194
1060	K	A	-2.3701
1061	S	A	-1.7680
1062	G	A	-2.4642
1063	D	A	-3.5196
1064	R	A	-3.4065
1065	G	A	-2.8397
1066	E	A	-2.8222
1067	S	A	-1.4794
1068	G	A	-1.1796
1069	P	A	-0.6402
1070	A	A	-0.4496
1071	G	A	-0.7176
1072	P	A	-0.5803
1073	A	A	-0.3849
1074	G	A	-0.6200
1075	A	A	-0.4419
1076	P	A	-0.5961
1077	G	A	-0.7858
1078	P	A	-0.6496
1079	A	A	-0.7042
1080	G	A	-1.2429
1081	S	A	-1.4783
1082	R	A	-2.3115
1083	G	A	-1.6114
1084	A	A	-0.9126
1085	P	A	-1.0214
1086	G	A	-1.0908
1087	P	A	-1.2869
1088	Q	A	-1.9355
1089	G	A	-1.7252
1090	P	A	-1.9761
1091	R	A	-3.0455
1092	G	A	-2.8846
1093	D	A	-3.7200
1094	K	A	-3.6240
1095	G	A	-2.7902
1096	E	A	-2.7711
1097	T	A	-1.7055
1098	G	A	-2.2381
1099	E	A	-3.1738
1100	R	A	-3.1613
1101	G	A	-1.7034
1102	A	A	-0.8545
1103	A	A	0.1697
1104	G	A	0.1682
1105	I	A	0.8832
1106	K	A	-1.5357
1107	G	A	-1.9357
1108	H	A	-2.6600
1109	R	A	-2.5566
1110	G	A	-1.0380
1111	F	A	0.8713
1112	P	A	0.0615
1113	G	A	-0.7628
1114	N	A	-1.5852
1115	P	A	-1.2878
1116	G	A	-0.9641
1117	A	A	-0.4679
1118	P	A	-0.6184
1119	G	A	-0.7461
1120	S	A	-0.7275
1121	P	A	-0.7408
1122	G	A	-0.7418
1123	P	A	-0.5950
1124	A	A	-0.6740
1125	G	A	-1.2820
1126	Q	A	-2.0912
1127	Q	A	-2.1205
1128	G	A	-1.0749
1129	A	A	0.3161
1130	I	A	1.5419
1131	G	A	0.1988
1132	S	A	-0.2978
1133	P	A	-0.7393
1134	G	A	-0.7430
1135	P	A	-0.5965
1136	A	A	-0.6372
1137	G	A	-1.0320
1138	P	A	-1.4681
1139	R	A	-2.1050
1140	G	A	-1.1995
1141	P	A	-0.1831
1142	V	A	1.0391
1143	G	A	0.0578
1144	P	A	-0.3155
1145	S	A	-0.5414
1146	G	A	-0.9224
1147	P	A	-0.9790
1148	P	A	-1.2132
1149	G	A	-1.7025
1150	K	A	-2.4784
1151	D	A	-2.6785
1152	G	A	-1.7738
1153	T	A	-1.0932
1154	S	A	-1.2065
1155	G	A	-1.1874
1156	H	A	-1.4339
1157	P	A	-0.8222
1158	G	A	-0.6092
1159	P	A	0.1591
1160	I	A	1.4102
1161	G	A	0.0960
1162	P	A	-0.3045
1163	P	A	-0.7447
1164	G	A	-1.3997
1165	P	A	-1.7442
1166	R	A	-2.8902
1167	G	A	-2.6144
1168	N	A	-3.1814
1169	R	A	-3.7388
1170	G	A	-3.1024
1171	E	A	-3.6784
1172	R	A	-3.6373
1173	G	A	-2.4770
1174	S	A	-2.1304
1175	E	A	-2.6287
1176	G	A	-1.6861
1177	S	A	-1.2537
1178	P	A	-1.2290
1179	G	A	-1.3150
1180	H	A	-1.6858
1181	P	A	-1.4429
1182	G	A	-1.6162
1183	Q	A	-1.8789
1184	P	A	-1.3105
1185	G	A	-1.2173
1186	P	A	-0.9835
1187	P	A	-0.8526
1188	G	A	-0.9180
1189	P	A	-0.8078
1190	P	A	-0.7749
1191	G	A	-0.8394
1192	A	A	-0.5349
1193	P	A	-0.5642
1194	G	A	-0.4801
1195	P	A	-0.0842
1196	C	A	0.6311
1197	C	A	0.6311
1198	G	A	0.1233
1199	G	A	0.0825
1200	V	A	1.2464
1201	G	A	0.5050
1202	A	A	0.6173
1203	A	A	0.7318
1204	A	A	0.9308
1205	I	A	2.1700
1206	A	A	1.3668
1207	G	A	0.8416
1208	I	A	1.7138
1209	G	A	-0.2249
1210	G	A	-1.5365
1211	E	A	-2.9527
1212	K	A	-2.7439
1213	A	A	-1.5403
1214	G	A	-0.6760
1215	G	A	0.2643
1216	F	A	1.5945
1217	A	A	1.0712
1218	P	A	1.1057
1219	Y	A	1.7499
1220	Y	A	0.9967
1221	G	A	-1.0386
1222	D	A	-2.4819
1223	E	A	-2.7447
1224	P	A	-1.5087
1225	M	A	-0.4006
1226	D	A	-1.0131
1227	F	A	0.9336
1228	K	A	-0.5986
1229	I	A	0.1795
1230	N	A	-1.6646
1231	T	A	-1.4684
1232	D	A	-2.3036
1233	E	A	-2.2413
1234	I	A	-0.5440
1235	M	A	-0.5832
1236	T	A	-1.2455
1237	S	A	-0.5597
1238	L	A	-0.1093
1239	K	A	-1.4475
1240	S	A	-0.7644
1241	V	A	0.0382
1242	N	A	-1.3227
1243	G	A	-1.0924
1244	Q	A	-0.5046
1245	I	A	0.8165
1246	E	A	-0.6567
1247	S	A	-0.1475
1248	L	A	1.8040
1249	I	A	2.2184
1250	S	A	0.8114
1251	P	A	-0.7002
1252	D	A	-1.6027
1253	G	A	0.0000
1254	S	A	-2.2371
1255	R	A	-2.8118
1256	K	A	-2.7901
1257	N	A	-1.6100
1258	P	A	0.0000
1259	A	A	0.0000
1260	R	A	-1.4772
1261	N	A	0.0000
1262	C	A	0.0000
1263	R	A	-0.6381
1264	D	A	-0.2908
1265	L	A	0.0000
1266	K	A	-0.6276
1267	F	A	1.2701
1268	C	A	0.8029
1269	H	A	-0.6771
1270	P	A	-1.1010
1271	E	A	-2.0015
1272	L	A	-1.7143
1273	K	A	-2.7098
1274	S	A	-1.6564
1275	G	A	-1.1707
1276	E	A	-1.8050
1277	Y	A	-1.1944
1278	W	A	-1.6405
1279	V	A	0.0000
1280	D	A	0.0000
1281	P	A	0.0000
1282	N	A	-0.6266
1283	Q	A	-1.4844
1284	G	A	-0.7091
1285	C	A	0.3534
1286	K	A	-0.6099
1287	L	A	0.6772
1288	D	A	-0.0647
1289	A	A	0.0000
1290	I	A	0.0000
1291	K	A	-1.2381
1292	V	A	0.0000
1293	F	A	-0.0506
1294	C	A	0.0000
1295	N	A	-1.3459
1296	M	A	0.0000
1297	E	A	-2.3556
1298	T	A	-1.1350
1299	G	A	0.0000
1300	E	A	-0.7120
1301	T	A	0.0000
1302	C	A	0.0000
1303	I	A	0.0000
1304	S	A	-0.0223
1305	A	A	0.0000
1306	N	A	-0.5561
1307	P	A	-0.4038
1308	L	A	0.3464
1309	N	A	-1.2358
1310	V	A	0.0000
1311	P	A	-1.6661
1312	R	A	-2.8750
1313	K	A	-2.5561
1314	H	A	-1.7870
1315	W	A	-1.1642
1316	W	A	-0.6229
1317	T	A	-0.6202
1318	D	A	-0.9747
1319	S	A	-0.8795
1320	S	A	-1.3111
1321	A	A	-1.3099
1322	E	A	-2.4862
1323	K	A	-2.1830
1324	K	A	-2.0901
1325	H	A	-0.9925
1326	V	A	0.0000
1327	W	A	-0.7964
1328	F	A	0.0000
1329	G	A	-1.4749
1330	E	A	-2.2905
1331	S	A	-1.4209
1332	M	A	0.0000
1333	D	A	-2.2158
1334	G	A	-1.4903
1335	G	A	-1.2946
1336	F	A	-0.8233
1337	Q	A	-1.1364
1338	F	A	0.0000
1339	S	A	-0.8013
1340	Y	A	0.0000
1341	G	A	-0.9849
1342	N	A	0.0000
1343	P	A	-1.5849
1344	E	A	-2.1577
1345	L	A	-1.3975
1346	P	A	-2.2116
1347	E	A	-3.2698
1348	D	A	-2.9390
1349	V	A	-1.4634
1350	L	A	0.0000
1351	D	A	-2.2448
1352	V	A	-0.3320
1353	H	A	0.0000
1354	L	A	0.0000
1355	A	A	0.8090
1356	F	A	1.0949
1357	L	A	0.0000
1358	R	A	0.6243
1359	L	A	1.9124
1360	L	A	0.9127
1361	S	A	-0.1266
1362	S	A	-0.7696
1363	R	A	-1.9388
1364	A	A	0.0000
1365	S	A	-1.3540
1366	Q	A	0.0000
1367	N	A	-0.5648
1368	I	A	0.0000
1369	T	A	-0.6489
1370	Y	A	0.0000
1371	H	A	-1.1839
1372	C	A	0.0000
1373	K	A	-2.4155
1374	N	A	-2.0548
1375	S	A	0.0000
1376	I	A	0.0000
1377	A	A	0.0000
1378	Y	A	-0.3459
1379	M	A	-0.6529
1380	D	A	0.0000
1381	Q	A	-1.8187
1382	A	A	-1.1189
1383	S	A	-0.9813
1384	G	A	-1.1600
1385	N	A	-1.1216
1386	V	A	-1.3352
1387	K	A	-2.1658
1388	K	A	-1.3065
1389	A	A	0.0000
1390	L	A	0.0000
1391	K	A	-0.6844
1392	L	A	0.0000
1393	M	A	-1.0998
1394	G	A	0.0000
1395	S	A	-1.1081
1396	N	A	-2.1239
1397	E	A	-2.6698
1398	G	A	-1.6708
1399	E	A	-1.6657
1400	F	A	0.0000
1401	K	A	-1.8139
1402	A	A	-1.5686
1403	E	A	-2.6638
1404	G	A	-2.1959
1405	N	A	-2.2483
1406	S	A	-1.8434
1407	K	A	-2.3732
1408	F	A	-1.4868
1409	T	A	-1.6653
1410	Y	A	0.0000
1411	T	A	0.0207
1412	V	A	0.6518
1413	L	A	0.9189
1414	E	A	-0.8183
1415	D	A	-0.8636
1416	G	A	-1.2010
1417	C	A	0.0000
1418	T	A	-1.5544
1419	K	A	-2.4559
1420	H	A	-2.4886
1421	T	A	-1.7307
1422	G	A	-2.0634
1423	E	A	-2.2115
1424	W	A	-1.4506
1425	S	A	-1.3092
1426	K	A	-1.2162
1427	T	A	0.0000
1428	V	A	-0.1439
1429	F	A	0.0000
1430	E	A	0.0000
1431	Y	A	0.0000
1432	R	A	-2.7512
1433	T	A	0.0000
1434	R	A	-3.2213
1435	K	A	-3.1414
1436	A	A	0.0000
1437	V	A	-0.2406
1438	R	A	-1.4050
1439	L	A	0.0000
1440	P	A	0.0000
1441	I	A	0.0000
1442	V	A	-0.4160
1443	D	A	0.0000
1444	I	A	0.0000
1445	A	A	0.0000
1446	P	A	0.0000
1447	Y	A	-0.8083
1448	D	A	0.0000
1449	I	A	0.0000
1450	G	A	0.0000
1451	G	A	-1.0904
1452	P	A	-1.3772
1453	D	A	-2.4770
1454	Q	A	0.0000
1455	E	A	-2.2083
1456	F	A	0.0000
1457	G	A	0.0000
1458	V	A	0.0000
1459	D	A	-1.2845
1460	V	A	0.0000
1461	G	A	-0.3632
1462	P	A	-0.0998
1463	V	A	0.0000
1464	C	A	-0.3279
1465	F	A	0.0000
1466	L	A	-0.5150

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	0.278	6.0684
4.5	0.2263	6.0684
5.0	0.1611	6.0684
5.5	0.0942	6.0684
6.0	0.0382	6.0684
6.5	0.0022	6.0684
7.0	-0.0125	6.0684
7.5	-0.0119	6.0684
8.0	-0.0029	6.0684
8.5	0.0122	6.0684
9.0	0.0339	6.0684