Project name: 9d79a2115ee9a7

Chain sequence(s)	A: NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDEL; C: DIQMTQSPSSLSAAVGDRVTITCQASQDIVNYLNWYQQKPGKAPKLLIYVASNLETGVPSRFSGSGSGTDFSLTISSLQPEDVATYYCQQYDNLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR; B: VQLVQSGAEVKKPGSSVMVSCQASGGLLEDYIINWVRQAPGQGPEWMGGIIPVLGTVHYGPKFQGRVTITADESTDTAYMELSSLRSEDTAMYYCATETALVVSETYLPHYFDNWGQGTLVTVSSASTKGPSVFPLAPSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEP; E: QVQLVQSGAEVKKPGSSVMVSCQASGGLLEDYIINWVRQAPGQGPEWMGGIIPVLGTVHYGPKFQGRVTITADESTDTAYMELSSLRSEDTAMYYCATETALVVSETYLPHYFDNWGQGTLVTVSSASTKGPSVFPLAPTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKS; D: NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELL; G: DIQMTQSPSSLSAAVGDRVTITCQASQDIVNYLNWYQQKPGKAPKLLIYVASNLETGVPSRFSGSGSGTDFSLTISSLQPEDVATYYCQQYDNLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; F: NITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELL; H: VQLVQSGAEVKKPGSSVMVSCQASGGLLEDYIINWVRQAPGQGPEWMGGIIPVLGTVHYGPKFQGRVTITADESTDTAYMELSSLRSEDTAMYYCATETALVVSETYLPHYFDNWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRV; L: DIQMTQSPSSLSAAVGDRVTITCQASQDIVNYLNWYQQKPGKAPKLLIYVASNLETGVPSRFSGSGSGTDFSLTISSLQPEDVATYYCQQYDNLPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
Selected Chain(s)	A,C,B,E,D,G,F,H,L
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 globular. Max score is recommended for pH analysis.  (00:00:18)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9d79a2115ee9a7/tmp/folded.pdb                 (01:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (01:45:14)

• Minimal score value: -3.9542
• Maximal score value: 1.5618
• Average score: -0.6181
• Total score value: -1628.7553

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	V	H	1.1658
3	Q	H	-0.4127
4	L	H	0.0000
5	V	H	0.5843
6	Q	H	0.0000
7	S	H	-0.3076
8	G	H	-1.2344
9	A	H	-1.4208
10	E	H	-2.1763
11	V	H	-1.3050
12	K	H	-1.8329
13	K	H	-2.3640
14	P	H	-1.8948
15	G	H	-1.5421
16	S	H	-1.2026
17	S	H	-0.8258
18	V	H	0.0000
19	M	H	0.5707
20	V	H	0.0000
21	S	H	0.1524
22	C	H	0.0000
23	Q	H	-0.3907
24	A	H	0.0000
25	S	H	-0.0318
26	G	H	-0.1045
27	G	H	0.2424
28	L	H	0.5211
29	L	H	0.0000
30	E	H	-0.8798
31	D	H	-0.4113
32	Y	H	-0.0421
33	I	H	0.0000
34	I	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.6370
40	A	H	-0.9961
41	P	H	-1.0505
42	G	H	-1.2120
43	Q	H	-1.7392
44	G	H	-1.0718
45	P	H	0.0000
46	E	H	-0.6493
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	G	H	0.0000
51	I	H	0.0000
52	I	H	0.0000
52A	P	H	-0.4022
53	V	H	-0.5224
54	L	H	-0.5013
55	G	H	-0.3753
56	T	H	0.0191
57	V	H	0.5878
58	H	H	0.0974
59	Y	H	-0.4720
60	G	H	0.0000
61	P	H	-1.6776
62	K	H	-2.3736
63	F	H	0.0000
64	Q	H	-2.0299
65	G	H	-1.4835
66	R	H	-1.3979
67	V	H	0.0000
68	T	H	-0.4617
69	I	H	0.0000
70	T	H	-0.3276
71	A	H	-0.9462
72	D	H	-1.8020
73	E	H	-2.2349
74	S	H	-1.2404
75	T	H	-0.9811
76	D	H	-1.2244
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	0.0257
80	M	H	0.0000
81	E	H	-0.4589
82	L	H	0.0000
82A	S	H	-0.7984
82B	S	H	-1.1497
82C	L	H	0.0000
83	R	H	-2.9871
84	S	H	-2.2398
85	E	H	-2.5274
86	D	H	0.0000
87	T	H	-0.9467
88	A	H	0.0000
89	M	H	0.0352
90	Y	H	0.0000
91	Y	H	0.0000
92	C	H	0.0000
93	A	H	0.0000
94	T	H	0.0000
95	E	H	0.0000
96	T	H	-0.3317
97	A	H	0.0000
98	L	H	-0.7558
99	V	H	0.0000
100	V	H	0.0000
100A	S	H	0.0000
100B	E	H	-2.1708
100C	T	H	-1.1184
100D	Y	H	0.0000
100E	L	H	-0.0677
100F	P	H	0.0000
100G	H	H	0.0000
100H	Y	H	0.0000
100I	F	H	0.0000
101	D	H	-0.7932
102	N	H	-0.4957
103	W	H	-0.5838
104	G	H	0.0000
105	Q	H	-1.3453
106	G	H	-0.6740
107	T	H	0.0000
108	L	H	-0.3876
109	V	H	0.0000
110	T	H	0.0000
111	V	H	0.0000
112	S	H	-1.1531
113	S	H	-0.9534
114	A	H	-0.6615
115	S	H	-0.7866
116	T	H	-1.1505
117	K	H	-1.5207
118	G	H	-1.4924
119	P	H	-0.6600
120	S	H	-0.4231
121	V	H	0.0000
122	F	H	0.0000
123	P	H	-0.5044
124	L	H	0.0000
125	A	H	0.0066
126	P	H	-0.0497
127	S	H	-0.1981
134	G	H	-0.6092
135	T	H	-0.4910
136	A	H	-0.2140
137	A	H	0.0000
138	L	H	0.0000
139	G	H	0.0000
140	C	H	0.0000
141	L	H	0.0000
142	V	H	0.0000
143	K	H	0.0000
144	D	H	-0.5233
145	Y	H	0.0000
146	F	H	0.0000
147	P	H	0.0000
148	E	H	-0.7605
149	P	H	-0.7525
150	V	H	-0.3395
151	T	H	-0.4451
152	V	H	-0.1949
153	S	H	-0.4107
154	W	H	0.0000
155	N	H	-0.7708
156	S	H	-0.6956
157	G	H	-0.5506
158	A	H	-0.2136
159	L	H	0.0431
160	T	H	-0.1085
161	S	H	-0.1439
162	G	H	-0.0999
163	V	H	0.2410
164	H	H	-0.3103
165	T	H	-0.1597
166	F	H	0.0000
167	P	H	-0.3323
168	A	H	0.3074
169	V	H	0.7640
170	L	H	1.5618
171	Q	H	0.4919
172	S	H	-0.0096
173	S	H	-0.1963
174	G	H	0.0361
175	L	H	0.1749
176	Y	H	0.6415
177	S	H	0.0000
178	L	H	0.0000
179	S	H	0.0000
180	S	H	0.0000
181	V	H	0.0000
182	V	H	0.0000
183	T	H	-0.1087
184	V	H	0.0000
185	P	H	-0.4386
186	S	H	-0.4626
187	S	H	-0.4931
188	S	H	-0.4062
189	L	H	-0.0829
190	G	H	-0.5332
191	T	H	-0.5602
192	Q	H	-0.7890
193	T	H	-0.4119
194	Y	H	-0.0555
195	I	H	-0.7019
196	C	H	0.0000
197	N	H	-1.5480
198	V	H	0.0000
199	N	H	-1.6198
200	H	H	0.0000
201	K	H	-3.0620
202	P	H	-2.1828
203	S	H	-2.1057
204	N	H	-2.5669
205	T	H	-2.0320
206	K	H	-2.6493
207	V	H	-1.7792
208	D	H	-2.6493
209	K	H	-2.1524
210	R	H	-1.8575
211	V	H	0.1592
1	D	L	-2.4750
2	I	L	0.0000
3	Q	L	-2.0080
4	M	L	0.0000
5	T	L	-1.0359
6	Q	L	-0.7365
7	S	L	-0.7134
8	P	L	-0.6456
9	S	L	-0.8932
10	S	L	-1.0652
11	L	L	-0.7451
12	S	L	-0.9394
13	A	L	-1.0413
14	A	L	-0.9776
15	V	L	-0.0847
16	G	L	-0.8566
17	D	L	-1.8280
18	R	L	-2.3640
19	V	L	0.0000
20	T	L	-0.6669
21	I	L	0.0000
22	T	L	-0.6849
23	C	L	0.0000
24	Q	L	-2.0520
25	A	L	-1.8884
26	S	L	-1.9133
27	Q	L	-2.2520
28	D	L	-2.4684
29	I	L	0.0000
30	V	L	-0.3875
31	N	L	-0.5262
32	Y	L	0.0000
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.7481
40	P	L	-1.4164
41	G	L	-1.7537
42	K	L	-2.4267
43	A	L	-1.5495
44	P	L	0.0000
45	K	L	-1.4855
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	V	L	0.0000
51	A	L	0.0000
52	S	L	-0.4703
53	N	L	-0.2460
54	L	L	0.0917
55	E	L	-0.4743
56	T	L	-0.4270
57	G	L	-0.5345
58	V	L	0.0000
59	P	L	-0.3767
60	S	L	-0.4366
61	R	L	-0.6889
62	F	L	0.0000
63	S	L	-0.3040
64	G	L	0.0000
65	S	L	-0.8500
66	G	L	-1.0372
67	S	L	-1.0366
68	G	L	-1.2968
69	T	L	-1.9578
70	D	L	-2.4130
71	F	L	0.0000
72	S	L	-0.7060
73	L	L	0.0000
74	T	L	-0.5829
75	I	L	0.0000
76	S	L	-1.3144
77	S	L	-1.1784
78	L	L	0.0000
79	Q	L	-0.8936
80	P	L	-1.5518
81	E	L	-1.8357
82	D	L	0.0000
83	V	L	0.0000
84	A	L	0.0000
85	T	L	-1.0818
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0000
92	D	L	-1.1387
93	N	L	-1.4834
94	L	L	-0.7180
95	P	L	0.0000
96	L	L	0.0000
97	T	L	-0.8097
98	F	L	-0.2847
99	G	L	0.0000
100	G	L	-1.1233
101	G	L	-1.0122
102	T	L	0.0000
103	K	L	-2.0956
104	V	L	0.0000
105	E	L	-1.5932
106	I	L	0.0000
107	K	L	-1.5945
108	R	L	-1.2099
109	T	L	-0.2039
110	V	L	0.6045
111	A	L	0.2176
112	A	L	-0.0477
113	P	L	0.0000
114	S	L	-0.0479
115	V	L	0.0000
116	F	L	0.2549
117	I	L	0.1066
118	F	L	0.0000
119	P	L	-0.7552
120	P	L	-0.9108
121	S	L	-1.7155
122	D	L	-3.0343
123	E	L	-3.2137
124	Q	L	0.0000
125	L	L	-2.3131
126	K	L	-2.8524
127	S	L	-1.8269
128	G	L	-1.3059
129	T	L	-0.8653
130	A	L	0.0000
131	S	L	0.0000
132	V	L	0.0000
133	V	L	0.0000
134	C	L	0.0000
135	L	L	0.0000
136	L	L	0.0000
137	N	L	0.0000
138	N	L	-0.6263
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.7433
142	R	L	-2.8309
143	E	L	-3.1703
144	A	L	-2.2613
145	K	L	-2.3477
146	V	L	-1.0692
147	Q	L	-0.5231
148	W	L	0.0000
149	K	L	-0.6782
150	V	L	0.0000
151	D	L	-2.0166
152	N	L	-1.5814
153	A	L	-0.4072
154	L	L	0.6487
155	Q	L	-0.2451
156	S	L	-0.4020
157	G	L	-0.8901
158	N	L	-0.7289
159	S	L	-0.9552
160	Q	L	-1.0172
161	E	L	-1.8568
162	S	L	-0.5007
163	V	L	-0.6363
164	T	L	-1.0665
165	E	L	-2.3419
166	Q	L	0.0000
167	D	L	-2.1606
168	S	L	-2.2479
169	K	L	-2.6755
170	D	L	-2.1558
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	-0.7420
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.5387
179	L	L	0.0000
180	T	L	-0.1177
181	L	L	-0.4207
182	S	L	-1.1623
183	K	L	-2.2943
184	A	L	-2.0940
185	D	L	-3.0476
186	Y	L	0.0000
187	E	L	-3.9542
188	K	L	-3.6988
189	H	L	-3.0747
190	K	L	-3.2140
191	V	L	-1.8138
192	Y	L	0.0000
193	A	L	-0.9290
194	C	L	0.0000
195	E	L	-0.4519
196	V	L	0.0000
197	T	L	-0.8642
198	H	L	-1.5709
199	Q	L	-1.7047
200	G	L	-0.3844
201	L	L	-0.2309
202	S	L	-0.4627
203	S	L	-0.3983
204	P	L	-0.2906
205	V	L	0.1817
206	T	L	-0.3155
207	K	L	-0.5697
208	S	L	-0.9394
209	F	L	-1.1777
210	N	L	-2.3021
211	R	L	-3.0079
27	N	F	-1.9857
28	I	F	-1.7058
29	T	F	-1.4880
30	E	F	0.0000
31	E	F	-0.3607
32	F	F	0.0000
33	Y	F	-0.2642
34	Q	F	-1.0291
35	S	F	-1.2723
36	T	F	0.0000
37	C	F	0.0000
38	S	F	0.0000
39	A	F	0.0000
40	V	F	0.0000
41	S	F	0.0000
42	K	F	-1.4028
43	G	F	-1.0608
44	Y	F	0.0000
45	L	F	-0.6811
46	S	F	0.0000
47	A	F	0.0000
48	L	F	0.0000
49	R	F	0.0000
50	T	F	-0.0499
51	G	F	0.0844
52	W	F	0.3012
53	Y	F	0.2317
54	T	F	0.3150
55	S	F	0.0000
56	V	F	0.0000
57	I	F	0.0000
58	T	F	0.0000
59	I	F	0.0000
60	E	F	0.0000
61	L	F	0.0000
62	S	F	0.0000
63	N	F	-2.0653
64	I	F	0.0000
65	K	F	-2.5261
66	E	F	-2.1129
67	N	F	-1.9876
68	K	F	-2.2575
69	C	F	-1.7254
70	N	F	-2.1353
71	G	F	-1.5218
72	T	F	-1.2812
73	D	F	-1.5847
74	A	F	-1.0879
75	K	F	-1.2187
76	V	F	0.0000
77	K	F	-1.8667
78	L	F	0.0000
79	I	F	0.0000
80	K	F	-1.7821
81	Q	F	-1.3919
82	E	F	0.0000
83	L	F	0.0000
84	D	F	-1.5664
85	K	F	-1.4638
86	Y	F	0.0000
87	K	F	-1.6933
88	N	F	-1.6779
89	A	F	0.0000
90	V	F	-0.7112
91	T	F	-0.7851
92	E	F	-0.8200
93	L	F	0.0000
94	Q	F	-0.7289
95	L	F	-0.5372
96	L	F	-0.2805
97	M	F	-0.2091
98	Q	F	-1.1850
137	F	F	0.6301
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390	K	D	-2.0334
391	Y	D	-1.4625
392	D	D	-1.1917
393	C	D	0.0000
394	K	D	-0.3765
395	I	D	0.0000
396	M	D	0.0000
397	T	D	0.0000
398	S	D	0.0000
399	K	D	-1.1362
400	T	D	-0.7079
401	D	D	-0.9614
402	V	D	-0.3079
403	S	D	0.0000
404	S	D	0.0000
405	S	D	0.0000
406	V	D	0.0000
407	I	D	0.0000
408	T	D	0.0000
409	S	D	-0.6695
410	L	D	0.0000
411	G	D	0.0000
412	A	D	0.0000
413	I	D	0.0000
414	V	D	0.0000
415	S	D	0.0000
416	C	D	0.0000
417	Y	D	0.0000
418	G	D	-2.6248
419	K	D	-2.6806
420	T	D	-1.9252
421	K	D	-2.3326
422	C	D	0.0000
423	T	D	-0.1116
424	A	D	0.0000
425	S	D	-0.3413
426	N	D	-1.9900
427	K	D	-2.8904
428	N	D	-3.0054
429	R	D	-2.4945
430	G	D	-0.9871
431	I	D	1.0340
432	I	D	0.3084
433	K	D	-0.3686
434	T	D	-0.4564
435	F	D	-0.8393
436	S	D	-1.3130
437	N	D	-1.8939
438	G	D	-0.8689
439	C	D	0.0000
440	D	D	-0.6758
441	Y	D	0.0000
442	V	D	0.0000
443	S	D	-0.7900
444	N	D	0.0000
445	K	D	-2.6447
446	G	D	-1.7249
447	V	D	0.0000
448	D	D	-1.4369
449	T	D	0.0000
450	V	D	0.0000
451	S	D	0.0358
452	V	D	0.0000
453	G	D	0.0000
454	N	D	-0.3067
455	T	D	0.0000
456	L	D	0.3232
457	Y	D	0.0000
458	Y	D	0.0626
459	V	D	0.0000
460	N	D	-0.8692
461	K	D	-1.6395
462	Q	D	-2.2586
463	E	D	-3.1314
464	G	D	-2.6162
465	K	D	-2.5913
466	S	D	-1.0223
467	L	D	0.3196
468	Y	D	0.4694
469	V	D	0.1616
470	K	D	-1.5811
471	G	D	-1.6836
472	E	D	-2.2264
473	P	D	-1.1538
474	I	D	-0.0632
475	I	D	0.0000
476	N	D	-0.7710
477	F	D	0.8433
478	Y	D	0.0000
479	D	D	-0.9282
480	P	D	-0.2516
481	L	D	1.0648
482	V	D	0.1700
483	F	D	0.0000
484	P	D	-0.1782
485	S	D	-0.4648
486	D	D	-0.7203
487	E	D	0.0000
488	F	D	0.5501
489	D	D	-0.2603
490	A	D	0.0000
491	S	D	0.0000
492	I	D	0.0000
493	S	D	-0.9365
494	Q	D	0.0000
495	V	D	0.0000
496	N	D	-2.0418
497	E	D	-3.0041
498	K	D	-2.1166
499	I	D	-1.5957
500	N	D	-2.3607
501	Q	D	-2.2734
502	S	D	-0.7790
503	L	D	-0.5508
504	A	D	-1.2631
505	F	D	-0.7503
506	I	D	-0.9803
507	R	D	-2.8274
508	K	D	-2.7900
509	S	D	-1.7649
510	D	D	-2.6933
511	E	D	-2.7104
512	L	D	-0.3712
513	L	D	0.3709

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.574	4.0879
4.5	-0.618	3.9763
5.0	-0.6699	3.8419
5.5	-0.7194	3.7011
6.0	-0.7553	3.5663
6.5	-0.769	3.4464
7.0	-0.7601	3.3421
7.5	-0.7361	3.2478
8.0	-0.7038	3.1599
8.5	-0.6653	3.0806
9.0	-0.6204	3.0178