Project name: a870d86864332a7

Chain sequence(s)	1: PRAKTGVVRRRKHKKILKLAKGYWGLRSKSFRKARETLFAAGNYAYAHRKRRKRDFRRLWIVRINAACRQHGLNYSTFIHGLKKAGIEVDRKNLADLAVREPQVFAELVERAKAAQG; 0: MRHLKSGRKLNRHSSHRLALYRNQAKSLLTHGRITTTVPKAKELRGFVDHLIHLAKRGDLHARRLVLRDLQDVKLVRKLFDEIAPRYRDRQGGYTRVLKLAERRRGDGAPLALVELVE; 3: TRNGRDSQAKRLGVKRYEGQVVRAGNILVRQRGTRFKPGKNVGMGRDFTLFALVDGVVEFQDRGRLGRYVHVRPLA; 2: MFAIVKTGGKQYRVEPGLKLRVEKLDAEPGATVELPVLLLGGEKTVVGTPVVEGASVVAEVLGHGRGKKILVSKFKAKVQYRRKKGHRQPYTELLIKEIRG; 5: AKHPVPKKKTSKARRDARRSHHALTPPTLVPCPECKAMKPPHTVCPECGYYAGRKVLEV; 4: MKEGIHPKLVPARIICGCGNVIETYSTKPEIYVEVCSKCHPFYTGQQRFVDTEGRVERFQRRYGDS; 7: MKRTWQPNRRKRAKTHGFRARMRTPGGRKVLKRRRQKGRWRLTPAVRKR; 6: LLLECTECKRRNYATEKNKRNTPNKLELRKYCPWCRKHTVHREVK; 8: PKMKTHKGAKKRVKITASGKVVAMKTGKRHLNWQKSGKEIRQKGRKFVLAKPEAERIKLLL; E: MKGILGVKVGMTRIFRDDRAVPVTVILAGPCPVVQRRTPEKDGYTAVQLGFLPQNPKRVNRPLKGHFAKAGVEPVRILREIRDFNPEGDTVTVEIFKPGERVDVTGTSKGRGFAGVMKRWNFAGGPDSHGAHKIHRHPGSIGNRKTPGRVYKGKKMAGHYGAERVTVMNLEVVDVIPEENLLLVKGAVPGPNGGLVIVRETKKAA; D: AVKKFKPYTPSRRFMTVADFSEITKTEPEKSLVKPLKKTGGRNNQGRITVRFRGGGHKRLYRIIDFKRWDKVGIPAKVAAIEYDPNRSARIALLHYVDGEKRYIIAPDGLQVGQQVVAGPDAPIQVGNALPLRFIPVGTVVHAVELEPKKGAKLARAAGTSAQIQGREGDYVILRLPSGELRKVHGECYATVGAVGNADHKNIVLGKAGRSRWLGRRPHVRGAAMNPVDHPHGGGEGRAPRGRPPASPWGWQTKGLKTRKRRKPSSRFIIAR; G: PLDVALKRKYYEEVRPELIRRFGYQNVWEVPRLEKVVINQGLGEAKEDARILEKAAQELALITGQKPAVTRAKKSISNFKLRKGMPIGLRVTLRRDRMWIFLEKLLNVALPRIRDFRGLNPNSFDGRGNYNLGLREQLIFPEITYDMVDALRGMDIAVVTTAETDEEARALLELLGFPFRK; F: VYQIPVLSPSGRRELAADLPAEINPHLLWEVVRWQLAKRRRGTASTKTRGEVAYSGRKIWPQKHTGRARHGDIGAPIFVGGGVVFGPKPRDYSYTLPKKVRKKGLAMAVADRAREGKLLLVEAFAGVNGKTKEFLAWAKEAGLDGSESVLLVTGNELVRRAARNLPWVVTLAPEGLNVYDIVRTERLVMDLDAWEVFQNRIG; H: SRIGRLPIPVPKGVSVEVAPGRVKVKGPKGELEVPVSPEMRVVVEEGVVRVERPSDERRHKSLHGLTRTLIANAVKGVSEGYSKELLIKGIGYRARLVGRALELTVGFSHPVVVEPPEGITFEVPEPTRVRVSGIDKQKVGQVAANIRAIRKPSAYHEKGIYYAGEPVRL; K: MKVILLEPLENLGDVGQVVDVKPGYARNYLLPRGLAVLATESNLKALEARIRAQAKRLAERKAEAERLKEILENLTLTIPVRAGETKIYGSVTAKDIAEALSRQHGVTIDPKRLALEKPIKELGEYVLTYKPHPEVPIQLKVSVVA; M: MKTYVPKQVEPRWVLIDAEGKTLGRLATKIATLLRGKHRPDWTPNVAMGDFVVVVNADKIRVTGKKLEQKIYTRYSGYPGGLKKIPLEKMLATHPERVLEHAVKGMLPKGPLGRRLFKRLKVYAGPDHPHQAQRPEKL; O: MKLSDLRPNPGANKRRKRVGRGPGSGHGKTATRGHKGQKSRSGGLKDPRRFEGGRSTTLMRLPKRGMQGQVPGEIKRPRYQGVNLKDLARFEGEVTPELLVRAGLLKKGYRLKILGEGEAKPLKVVAHAFSKSALEKLKAAGGEPVLLEA; N: MIQPQTYLEVADNTGARKIMCIRVLKGSNAKYATVGDVIVASVKEAIPRGAVKEGDVVKAVVVRTKKEIKRPDGSAIRFDDNAAVIINNQLEPRGTRVFGPVARELREKGFMKIVSLAPEVL; Q: ARLTAYERRKFRVRNRIKRTGRLRLSVFRSLKHIYAQIIDDEKGVTLVSASSLALKLKGNKTEVARQVGRALAEKALALGIKQVAFDRGPYKYHGRVKALAEGAREGGLEF; P: MLMPRRMKYRKQQRGRLKGATKGGDYVAFGDYGLVALEPAWITAQQIEAARVAMVRHFRRGGKIFIRIFPDKPYTKKPLEVRMGKGKGNVEGYVAVVKPGRVMFEVAGVTEEQAMEALRIAGHKLPIKTKIVRRDAYDEAQ; S: MEAKAIARYVRISPRKVRLVVDLIRGKSLEEARNILRYTNKRGAYFVAKVLESAAANAVNNHDMLEDRLYVKAAYVDEGPALKRVLPRARGRADIIKKRTSHITVILGEKHGK; R: MNRGALIKLVESRYVRTDLPEFRPGDTVRVSYKVKEGNRTRIQDFEGIVIRIRRNGFNTTFTVRKVSYGVGVERIFPLHSPLIQKIDIVQRGRARRAKLYFIRNLSDREIRRKLRADRKRIDQDRAAERAAKEEAQK; U: RVKMHVKKGDTVLVASGKYKGRVGKVKEVLPKKYAVIVEGVNIVKKAVRVSPKYPQGGFIEKEAPLHASKVRPICPACGKPTRVRKKFLENGKKIRVCAKCG; T: TAYDVILAPVLSEKAYAGFAEGKYTFWVHPKATKTEIKNAVETAFKVKVVKVNTLHVRGKKKRLGRYLGKRPDRKKAIVQVAPGQKIEALEG; W: SEVRKQLEEARKLSPVELEKLVREKKRELMELRFQASIGQLSQNHKIRDLKRQIARLLTVLNEKRR; V: MEYRLKAYYREGEKPSALRRAGKLPGVMYNRHLNRKVYVDLVEFDKVFRQASIHHVIVLELPDGQSLPTLVRQVNLDKRRRRPEHVDFFVLSDEPVEMYVPLRFVGTPAGVRAGGVLQEIHRDILVKVSPRNIPEFIEVDVSGLEIGDSLHASDLKLPPGVELAVSPEETIAAVV; X: PRLKVKLVKSPIGYPKDQKAALKALGLRRLQQERVLEDTPAIRGNVEKVAHLVRVEVVE; Z: SKVCEISGKRPIVANSIQRRGKAKREGGVGKKTTGISKRRQYPNLQKVRVRVAGQEITFRVAASHIPKVYELVERAKGLKLEGLSPKEIKKELLKLL
Selected Chain(s)	1,0,3,2,5,4,7,6,8,E,D,G,F,H,K,M,O,N,Q,P,S,R,U,T,W,V,X,Z
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 all 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.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:25:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a870d86864332a7/tmp/folded.pdb                (01:25:17)
[INFO]       Main:     Simulation completed successfully.                                          (02:09:57)

• Minimal score value: -5.8276
• Maximal score value: 2.842
• Average score: -1.2201
• Total score value: -4113.0904

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
2	A	D	-0.6063
3	V	D	-0.7958
4	K	D	-1.5879
5	K	D	-2.2428
6	F	D	-1.5206
7	K	D	-1.8889
8	P	D	-1.1328
9	Y	D	0.3031
10	T	D	-0.1669
11	P	D	-0.7780
12	S	D	-0.5440
13	R	D	-1.2795
14	R	D	-1.7731
15	F	D	0.6248
16	M	D	0.0000
17	T	D	-0.1230
18	V	D	0.0310
19	A	D	-0.1647
20	D	D	-0.1766
21	F	D	1.3489
22	S	D	-0.0042
23	E	D	-1.0936
24	I	D	-0.3890
25	T	D	-0.8837
26	K	D	-2.3072
27	T	D	0.0000
28	E	D	-2.4308
29	P	D	-1.6559
30	E	D	-1.0436
31	K	D	-0.5403
32	S	D	0.3909
33	L	D	1.5242
34	V	D	0.9224
35	K	D	0.0000
36	P	D	0.5444
37	L	D	0.2816
38	K	D	-1.9931
39	K	D	-2.1417
40	T	D	-1.6350
41	G	D	-2.4357
42	G	D	-2.3153
43	R	D	-3.0092
44	N	D	-2.6805
45	N	D	-2.6543
46	Q	D	-2.4601
47	G	D	-2.1547
48	R	D	-2.3240
49	I	D	-0.9939
50	T	D	-0.7764
51	V	D	-0.4179
52	R	D	-2.1329
53	F	D	-2.5731
54	R	D	-3.9937
55	G	D	-3.0887
56	G	D	-2.4144
57	G	D	-2.0687
58	H	D	-1.9040
59	K	D	-2.6741
60	R	D	-2.0084
61	L	D	-0.8549
62	Y	D	-0.0856
63	R	D	0.0000
64	I	D	1.8207
65	I	D	0.7576
66	D	D	0.0059
67	F	D	-0.6551
68	K	D	-1.5361
69	R	D	0.0000
70	W	D	-0.2993
71	D	D	-1.0687
72	K	D	-0.6311
73	V	D	0.6218
74	G	D	-0.0863
75	I	D	0.4321
76	P	D	-0.2989
77	A	D	0.0000
78	K	D	-2.0496
79	V	D	0.0000
80	A	D	-0.9535
81	A	D	-0.6174
82	I	D	0.0000
83	E	D	0.0000
84	Y	D	0.0563
85	D	D	0.0000
86	P	D	-0.2595
87	N	D	-0.3050
88	R	D	-0.4653
89	S	D	-0.6694
90	A	D	0.0000
91	R	D	-0.2703
92	I	D	0.0000
93	A	D	0.0000
94	L	D	0.0000
95	L	D	0.0000
96	H	D	-1.5369
97	Y	D	0.0000
98	V	D	0.1533
99	D	D	-1.5940
100	G	D	-1.3345
101	E	D	-1.7256
102	K	D	-1.2887
103	R	D	-0.3193
104	Y	D	0.0000
105	I	D	0.0000
106	I	D	0.0000
107	A	D	0.0000
108	P	D	0.0000
109	D	D	-2.2771
110	G	D	-1.5070
111	L	D	0.0000
112	Q	D	-1.3105
113	V	D	-0.3736
114	G	D	-1.1641
115	Q	D	-1.6344
116	Q	D	-2.1222
117	V	D	0.0000
118	V	D	-0.4612
119	A	D	0.0000
120	G	D	0.0000
121	P	D	-0.8579
122	D	D	-1.3602
123	A	D	-0.6155
124	P	D	-0.4016
125	I	D	0.3491
126	Q	D	-0.5295
127	V	D	-0.0572
128	G	D	0.0000
129	N	D	0.0000
130	A	D	0.0000
131	L	D	0.0000
132	P	D	0.0000
133	L	D	0.0000
134	R	D	-1.8605
135	F	D	0.4931
136	I	D	0.0000
137	P	D	0.6449
138	V	D	0.6771
139	G	D	0.1132
140	T	D	0.5765
141	V	D	0.7456
142	V	D	0.0000
143	H	D	0.0000
144	A	D	-0.5436
145	V	D	0.0000
146	E	D	0.0000
147	L	D	-1.6452
148	E	D	-2.9632
149	P	D	-2.5259
150	K	D	-2.8365
151	K	D	-3.0727
152	G	D	0.0000
153	A	D	0.0000
154	K	D	-2.0909
155	L	D	-0.7326
156	A	D	-0.6886
157	R	D	-1.0086
158	A	D	-0.5037
159	A	D	-1.0983
160	G	D	-1.1508
161	T	D	-0.5388
162	S	D	-0.4092
163	A	D	0.0000
164	Q	D	-0.3441
165	I	D	0.0000
166	Q	D	-1.1162
167	G	D	-1.4625
168	R	D	-2.7054
169	E	D	-3.0915
170	G	D	-2.1638
171	D	D	-2.6231
172	Y	D	-1.9974
173	V	D	0.0000
174	I	D	-0.7195
175	L	D	0.0000
176	R	D	-1.1898
177	L	D	0.0000
178	P	D	-0.7772
179	S	D	-1.0498
180	G	D	-1.3542
181	E	D	-0.9739
182	L	D	-0.0198
183	R	D	0.1530
184	K	D	-0.7213
185	V	D	0.0000
186	H	D	-1.9423
187	G	D	0.0000
188	E	D	-2.4574
189	C	D	0.0000
190	Y	D	0.0000
191	A	D	0.0000
192	T	D	0.0000
193	V	D	0.0000
194	G	D	-0.1270
195	A	D	-0.5438
196	V	D	0.0000
197	G	D	0.0000
198	N	D	-1.3269
199	A	D	-1.4693
200	D	D	-1.7725
201	H	D	-1.6984
202	K	D	-2.3855
203	N	D	-1.5548
204	I	D	-0.1964
205	V	D	1.1510
206	L	D	1.1683
207	G	D	0.3407
208	K	D	-0.7299
209	A	D	-0.8301
210	G	D	-1.1039
211	R	D	-0.4689
212	S	D	0.0000
213	R	D	-2.8657
214	W	D	-0.7883
215	L	D	-0.3506
216	G	D	-2.4901
217	R	D	-3.8072
218	R	D	-3.8750
219	P	D	-2.5213
220	H	D	-2.1412
221	V	D	-0.6210
222	R	D	-1.5594
223	G	D	-1.5502
224	A	D	-1.5739
225	A	D	-1.0864
226	M	D	-1.0588
227	N	D	-1.5083
228	P	D	-0.7515
229	V	D	0.3263
230	D	D	-1.2713
231	H	D	0.0000
232	P	D	-0.7369
233	H	D	-1.6352
234	G	D	-1.6523
235	G	D	-1.7802
236	G	D	-2.3040
237	E	D	-2.7851
238	G	D	-2.3669
239	R	D	-2.8508
240	A	D	-1.9940
241	P	D	-1.6588
242	R	D	-2.3940
243	G	D	-1.8334
244	R	D	-1.9003
245	P	D	-1.5131
246	P	D	-1.5111
247	A	D	0.0000
248	S	D	0.0000
249	P	D	0.0789
250	W	D	1.0045
251	G	D	0.6158
252	W	D	0.8031
253	Q	D	-0.6750
254	T	D	-1.0584
255	K	D	-1.9783
256	G	D	-1.3852
257	L	D	-0.7398
258	K	D	-2.5916
259	T	D	-2.1925
260	R	D	-3.9198
261	K	D	-4.6780
262	R	D	-4.6861
263	R	D	-4.3504
264	K	D	-4.0457
265	P	D	-2.3341
266	S	D	-1.7357
267	S	D	-1.7511
268	R	D	-1.7833
269	F	D	0.1020
270	I	D	0.8209
271	I	D	1.5911
272	A	D	-0.0503
273	R	D	-1.5761
1	M	E	-1.1330
2	K	E	-0.8190
3	G	E	0.0000
4	I	E	0.0000
5	L	E	0.0000
6	G	E	0.0000
7	V	E	0.0000
8	K	E	0.0000
9	V	E	0.0000
10	G	E	0.0000
11	M	E	-0.0147
12	T	E	-0.0876
13	R	E	-0.7908
14	I	E	0.0000
15	F	E	0.0000
16	R	E	-2.5375
17	D	E	-3.2622
18	D	E	-3.2871
19	R	E	-3.1430
20	A	E	0.0000
21	V	E	0.0000
22	P	E	-0.6722
23	V	E	0.0000
24	T	E	0.0000
25	V	E	0.0000
26	I	E	0.0000
27	L	E	0.0000
28	A	E	0.0000
29	G	E	0.0000
30	P	E	-0.4698
31	C	E	0.0000
32	P	E	-0.7798
33	V	E	0.0000
34	V	E	0.0000
35	Q	E	-0.6660
36	R	E	-1.3068
37	R	E	-2.4541
38	T	E	-2.3374
39	P	E	-2.2259
40	E	E	-3.1590
41	K	E	-3.2504
42	D	E	-2.5632
43	G	E	-1.9514
44	Y	E	-1.7513
45	T	E	-2.2232
46	A	E	0.0000
47	V	E	0.0000
48	Q	E	-0.8989
49	L	E	0.0000
50	G	E	0.0000
51	F	E	0.0000
52	L	E	-0.1991
53	P	E	-0.9233
54	Q	E	-1.8918
55	N	E	-1.9326
56	P	E	-1.9389
57	K	E	-3.0873
58	R	E	-3.2692
59	V	E	-2.1803
60	N	E	-2.8298
61	R	E	-2.6744
62	P	E	-1.4096
63	L	E	-0.7911
64	K	E	-1.0156
65	G	E	-1.0734
66	H	E	-0.9611
67	F	E	-0.0009
68	A	E	-0.8228
69	K	E	-1.9039
70	A	E	-1.0142
71	G	E	-1.0148
72	V	E	-0.9053
73	E	E	0.0000
74	P	E	0.0000
75	V	E	-0.3659
76	R	E	-0.7191
77	I	E	-0.1918
78	L	E	-0.1628
79	R	E	-1.6680
80	E	E	-1.8588
81	I	E	0.0000
82	R	E	-3.2331
83	D	E	-2.9099
84	F	E	-2.2514
85	N	E	-2.5906
86	P	E	0.0000
87	E	E	-2.5460
88	G	E	-1.9790
89	D	E	-2.0556
90	T	E	-1.1507
91	V	E	0.0000
92	T	E	-0.7609
93	V	E	0.0000
94	E	E	-1.9470
95	I	E	-0.8575
96	F	E	0.0000
97	K	E	-2.4208
98	P	E	-1.5682
99	G	E	-1.4643
100	E	E	-1.8482
101	R	E	-2.5953
102	V	E	0.0000
103	D	E	0.0000
104	V	E	0.0000
105	T	E	-0.0053
106	G	E	0.0000
107	T	E	-1.4332
108	S	E	-1.6099
109	K	E	-2.1836
110	G	E	-1.1507
111	R	E	-1.0081
112	G	E	-0.0670
113	F	E	1.3858
114	A	E	0.0000
115	G	E	-0.8417
116	V	E	0.0000
117	M	E	-1.3105
118	K	E	-2.1154
119	R	E	-1.1430
120	W	E	-0.5821
121	N	E	-1.1782
122	F	E	-0.5727
123	A	E	-0.5879
124	G	E	-1.2964
125	G	E	-1.6452
126	P	E	-1.8033
127	D	E	-2.7969
128	S	E	-1.9204
129	H	E	-1.8247
130	G	E	-1.6572
131	A	E	-1.8639
132	H	E	-2.0819
133	K	E	-2.4593
134	I	E	-1.5896
135	H	E	-2.3885
136	R	E	-2.8285
137	H	E	-1.9088
138	P	E	-0.7684
139	G	E	-0.7195
140	S	E	-0.4017
141	I	E	0.3853
142	G	E	-1.2358
143	N	E	-2.8155
144	R	E	-3.8358
145	K	E	-3.4851
146	T	E	-2.3778
147	P	E	-1.8244
148	G	E	-2.6469
149	R	E	-2.2112
150	V	E	0.0355
151	Y	E	0.3799
152	K	E	-1.1652
153	G	E	-0.7305
154	K	E	-0.7604
155	K	E	-0.8951
156	M	E	-0.2753
157	A	E	-0.2588
158	G	E	0.0108
159	H	E	-0.5710
160	Y	E	-0.8053
161	G	E	-1.4370
162	A	E	-1.9015
163	E	E	-2.7535
164	R	E	-2.5112
165	V	E	-0.8007
166	T	E	-0.0102
167	V	E	0.6836
168	M	E	-0.2710
169	N	E	-1.4571
170	L	E	-0.7838
171	E	E	-1.2784
172	V	E	0.0000
173	V	E	0.0000
174	D	E	-0.9690
175	V	E	-0.9514
176	I	E	-0.8689
177	P	E	-1.5978
178	E	E	-2.1612
179	E	E	-1.4647
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39	D	X	-1.8385
40	T	X	-1.3046
41	P	X	-0.9970
42	A	X	-0.7606
43	I	X	-1.2398
44	R	X	-2.3515
45	G	X	-2.0355
46	N	X	-2.2871
47	V	X	0.0000
48	E	X	-2.9024
49	K	X	-2.8680
50	V	X	0.0000
51	A	X	-1.8493
52	H	X	-1.6330
53	L	X	0.0000
54	V	X	0.0000
55	R	X	-2.3338
56	V	X	-0.9444
57	E	X	-1.0194
58	V	X	0.3485
59	V	X	-0.3821
60	E	X	-1.8825
1	M	4	-0.2331
2	K	4	-1.9490
3	E	4	-2.1753
4	G	4	-1.0147
5	I	4	0.4278
6	H	4	-0.7584
7	P	4	-0.8924
8	K	4	-1.4289
9	L	4	-0.4885
10	V	4	0.0094
11	P	4	-0.3737
12	A	4	0.0000
13	R	4	-2.0086
14	I	4	0.0000
15	I	4	0.3104
16	C	4	0.0000
17	G	4	-0.1120
18	C	4	-0.2344
19	G	4	-0.4935
20	N	4	-0.4675
21	V	4	0.2454
22	I	4	0.9089
23	E	4	-0.0032
24	T	4	0.0000
25	Y	4	0.0304
26	S	4	0.0000
27	T	4	-0.8560
28	K	4	-1.8077
29	P	4	-1.9112
30	E	4	-2.2963
31	I	4	0.0000
32	Y	4	0.7114
33	V	4	0.0000
34	E	4	0.1436
35	V	4	0.8209
36	C	4	0.0000
37	S	4	0.0000
38	K	4	-0.3047
39	C	4	-0.4118
40	H	4	-1.0612
41	P	4	-0.1268
42	F	4	0.1536
43	Y	4	-0.9718
44	T	4	-0.8242
45	G	4	-1.3501
46	Q	4	-1.8663
47	Q	4	-1.8445
48	R	4	-1.5167
49	F	4	0.9304
50	V	4	1.1751
51	D	4	-1.3481
52	T	4	-1.8794
53	E	4	-3.0117
54	G	4	-2.8760
55	R	4	-2.4069
56	V	4	-1.1344
57	E	4	-3.1159
58	R	4	-3.3139
59	F	4	-0.9296
60	Q	4	-2.5290
61	R	4	-3.5057
62	R	4	-3.1155
63	Y	4	-1.3827
64	G	4	-1.6123
65	D	4	-2.6536
66	S	4	-1.8050
2	A	5	-0.7847
3	K	5	-1.9831
4	H	5	-1.6484
5	P	5	-0.8838
6	V	5	-0.2766
7	P	5	-1.4166
8	K	5	-2.7561
9	K	5	-3.3220
10	K	5	-3.5894
11	T	5	-3.1466
12	S	5	-2.8225
13	K	5	-3.3122
14	A	5	-2.9592
15	R	5	-4.3613
16	R	5	-4.8062
17	D	5	-4.2165
18	A	5	-3.5115
19	R	5	-3.9713
20	R	5	-3.2439
21	S	5	-2.2131
22	H	5	-1.9857
23	H	5	-1.5662
24	A	5	-0.5056
25	L	5	0.0631
26	T	5	-0.0075
27	P	5	-0.1205
28	P	5	-0.4359
29	T	5	0.1326
30	L	5	0.3668
31	V	5	0.6185
32	P	5	-0.3654
33	C	5	0.0000
34	P	5	-1.0389
35	E	5	-2.1110
36	C	5	-1.7998
37	K	5	-2.1997
38	A	5	-1.0413
39	M	5	-0.3592
40	K	5	0.0000
41	P	5	-0.1814
42	P	5	-0.4226
43	H	5	-1.0677
44	T	5	0.0000
45	V	5	0.0000
46	C	5	0.0000
47	P	5	-0.7411
48	E	5	-1.4189
49	C	5	-0.3752
50	G	5	0.0000
51	Y	5	0.1726
52	Y	5	0.6938
53	A	5	0.2301
54	G	5	-0.7425
55	R	5	-1.4335
56	K	5	-0.5780
57	V	5	0.1456
58	L	5	0.8714
59	E	5	-0.4567
60	V	5	1.1530
9	L	6	0.9260
10	L	6	1.0580
11	L	6	-0.2101
12	E	6	-1.3811
13	C	6	-1.2920
14	T	6	0.0000
15	E	6	0.0000
16	C	6	-0.8307
17	K	6	-2.5273
18	R	6	-2.9058
19	R	6	-2.1758
20	N	6	-0.5220
21	Y	6	-0.0527
22	A	6	-0.0761
23	T	6	-0.7724
24	E	6	-1.7084
25	K	6	-1.3995
26	N	6	-1.8663
27	K	6	-2.3495
28	R	6	-3.1670
29	N	6	-3.3246
30	T	6	-2.3685
31	P	6	-2.1621
32	N	6	-3.2804
33	K	6	-2.3134
34	L	6	-0.8572
35	E	6	-1.5023
36	L	6	-1.0562
37	R	6	-2.1146
38	K	6	-1.7727
39	Y	6	-0.5494
40	C	6	-0.2600
41	P	6	0.0000
42	W	6	0.8085
43	C	6	0.4045
44	R	6	-1.1436
45	K	6	-1.9414
46	H	6	-1.3396
47	T	6	-0.6511
48	V	6	0.4744
49	H	6	0.0000
50	R	6	-1.5327
51	E	6	-1.7250
52	V	6	-0.8879
53	K	6	-1.5147
1	M	7	-0.2891
2	K	7	-2.0967
3	R	7	-2.3063
4	T	7	-1.0039
5	W	7	-0.4374
6	Q	7	-1.6826
7	P	7	-1.8586
8	N	7	-3.0955
9	R	7	-4.2344
10	R	7	-4.6270
11	K	7	-4.3223
12	R	7	-3.4849
13	A	7	-3.0449
14	K	7	-3.6600
15	T	7	-2.2151
16	H	7	-1.3275
17	G	7	0.0000
18	F	7	-0.2129
19	R	7	-1.9258
20	A	7	-1.5990
21	R	7	-1.4481
22	M	7	-1.1806
23	R	7	-2.1095
24	T	7	-1.6488
25	P	7	-1.4711
26	G	7	-1.7216
27	G	7	0.0000
28	R	7	-2.8630
29	K	7	-3.6664
30	V	7	-2.5668
31	L	7	0.0000
32	K	7	-4.8291
33	R	7	-5.0710
34	R	7	-4.7686
35	R	7	-5.1630
36	Q	7	-4.5792
37	K	7	-4.3012
38	G	7	-3.6829
39	R	7	-3.5820
40	W	7	-1.2055
41	R	7	-2.2049
42	L	7	-2.1923
43	T	7	-0.5890
44	P	7	-0.3644
45	A	7	-0.5785
46	V	7	-1.7898
47	R	7	-3.3825
48	K	7	-3.8441
49	R	7	-3.1150
2	P	8	-1.1575
3	K	8	-1.7965
4	M	8	-0.7817
5	K	8	-1.7780
6	T	8	-0.9467
7	H	8	-1.6606
8	K	8	-2.5962
9	G	8	-1.3067
10	A	8	0.0000
11	K	8	-2.6398
12	K	8	-2.5033
13	R	8	-1.9208
14	V	8	0.0000
15	K	8	-2.1549
16	I	8	-1.0386
17	T	8	-0.7446
18	A	8	-0.4895
19	S	8	-0.6518
20	G	8	-1.3707
21	K	8	-1.7150
22	V	8	0.0000
23	V	8	0.0000
24	A	8	0.0000
25	M	8	-1.7693
26	K	8	-2.0776
27	T	8	-1.1187
28	G	8	-1.2397
29	K	8	-2.5376
30	R	8	-2.4002
31	H	8	-1.4106
32	L	8	0.0738
33	N	8	-1.0027
34	W	8	0.0435
35	Q	8	-1.3816
36	K	8	-1.9497
37	S	8	-2.1471
38	G	8	-2.4009
39	K	8	-3.2641
40	E	8	-3.2349
41	I	8	-2.9608
42	R	8	-3.5274
43	Q	8	-3.4600
44	K	8	-3.1069
45	G	8	-2.3539
46	R	8	-2.7296
47	K	8	-1.4556
48	F	8	0.4266
49	V	8	0.6565
50	L	8	1.0254
51	A	8	-0.1368
52	K	8	-1.4229
53	P	8	0.0000
54	E	8	-1.8889
55	A	8	-1.4590
56	E	8	0.0000
57	R	8	-1.1754
58	I	8	0.4337
59	K	8	-0.6199
60	L	8	0.3530
61	L	8	1.9570
62	L	8	1.9137

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	-1.6072	4.6326
4.5	-1.6664	4.59
5.0	-1.737	4.5417
5.5	-1.7991	4.4913
6.0	-1.8302	4.5309
6.5	-1.8159	4.5973
7.0	-1.7596	4.6826
7.5	-1.6772	4.7776
8.0	-1.5821	4.8764
8.5	-1.4802	4.9759
9.0	-1.3734	5.0744