Project name: AMELX_nobeta

Chain sequence(s)	A: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD; C: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD; B: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD; E: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD; D: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD; F: MGTWILFACLLGAAFAMPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWPSTDKTKREEVD
Selected Chain(s)	A,C,B,E,D,F
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.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:31:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de5805cfe9c98c2/tmp/folded.pdb                (00:31:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:40:52)

• Minimal score value: -4.2904
• Maximal score value: 3.4029
• Average score: -0.0942
• Total score value: -108.0069

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	1.3075
2	G	A	0.5684
3	T	A	1.1090
4	W	A	2.2306
5	I	A	3.4029
6	L	A	3.2540
7	F	A	3.3789
8	A	A	2.3138
9	C	A	2.2505
10	L	A	2.8669
11	L	A	2.5294
12	G	A	1.0087
13	A	A	0.6553
14	A	A	0.9029
15	F	A	1.4220
16	A	A	1.0468
17	M	A	1.1820
18	P	A	0.6584
19	L	A	0.7248
20	P	A	-0.1884
21	P	A	-0.7862
22	H	A	-1.4588
23	P	A	-1.4392
24	G	A	-1.4874
25	H	A	-1.6658
26	P	A	-0.8719
27	G	A	-0.1413
28	Y	A	1.1643
29	I	A	2.0919
30	N	A	1.2178
31	F	A	0.7549
32	S	A	0.0000
33	Y	A	0.0000
34	E	A	-0.3654
35	V	A	0.0000
36	L	A	1.0213
37	T	A	0.1626
38	P	A	-0.0965
39	L	A	-0.4666
40	K	A	-0.9213
41	W	A	0.0358
42	Y	A	0.7299
43	Q	A	0.3907
44	S	A	0.1623
45	I	A	0.1082
46	R	A	-0.7266
47	P	A	-0.3313
48	P	A	-0.1771
49	Y	A	-0.0406
50	P	A	-0.1117
51	S	A	-0.0429
52	Y	A	-0.0191
53	G	A	-0.4798
54	Y	A	-0.0184
55	E	A	-0.4245
56	P	A	0.2989
57	M	A	0.9644
58	G	A	0.0000
59	G	A	0.1626
60	W	A	0.9975
61	L	A	0.2980
62	H	A	-1.0170
63	H	A	-0.9977
64	Q	A	-0.9015
65	I	A	0.6486
66	I	A	1.8170
67	P	A	1.8744
68	V	A	2.7155
69	L	A	2.1985
70	S	A	0.2318
71	Q	A	-1.5114
72	Q	A	-2.0912
73	H	A	-1.9710
74	P	A	-1.2234
75	P	A	-1.0162
76	T	A	-0.8167
77	H	A	-1.1331
78	T	A	-0.2769
79	L	A	0.6975
80	Q	A	-0.8895
81	P	A	0.0000
82	H	A	-1.7479
83	H	A	-1.5488
84	H	A	-1.2083
85	I	A	0.3391
86	P	A	0.9753
87	V	A	2.2755
88	V	A	2.6976
89	P	A	1.0908
90	A	A	0.0966
91	Q	A	-1.1136
92	Q	A	-1.4166
93	P	A	-0.4727
94	V	A	0.4147
95	I	A	0.9219
96	P	A	0.0123
97	Q	A	-1.1364
98	Q	A	-0.8826
99	P	A	-0.0798
100	M	A	0.9482
101	M	A	0.0000
102	P	A	0.9531
103	V	A	1.7884
104	P	A	0.3545
105	G	A	-0.7929
106	Q	A	-1.6581
107	H	A	-1.3446
108	S	A	-0.7926
109	M	A	0.0440
110	T	A	0.3824
111	P	A	0.7115
112	I	A	1.3017
113	Q	A	-0.2838
114	H	A	-1.3120
115	H	A	-1.6315
116	Q	A	-2.1969
117	P	A	-1.5359
118	N	A	-1.8671
119	L	A	-1.0003
120	P	A	-0.7318
121	P	A	-0.7117
122	P	A	-0.8308
123	A	A	-1.0307
124	Q	A	-1.7716
125	Q	A	-1.5314
126	P	A	-0.7665
127	Y	A	0.1876
128	Q	A	-1.1188
129	P	A	-0.9493
130	Q	A	-1.2421
131	P	A	-0.6019
132	V	A	0.1622
133	Q	A	-1.0205
134	P	A	-1.0871
135	Q	A	-2.1307
136	P	A	-2.0295
137	H	A	-2.2650
138	Q	A	-1.9238
139	P	A	-0.8475
140	M	A	-0.2067
141	Q	A	-0.7166
142	P	A	-1.0044
143	Q	A	-1.2811
144	P	A	0.0000
145	P	A	0.2543
146	V	A	1.5375
147	H	A	0.7101
148	P	A	0.4671
149	M	A	1.0216
150	Q	A	0.3044
151	P	A	0.5020
152	L	A	1.1887
153	P	A	0.0862
154	P	A	-0.6457
155	Q	A	-1.1751
156	P	A	-0.5473
157	P	A	0.1200
158	L	A	1.3484
159	P	A	0.8251
160	P	A	0.5279
161	M	A	1.1366
162	F	A	1.0207
163	P	A	0.3333
164	M	A	0.2850
165	Q	A	-0.5120
166	P	A	-0.1642
167	L	A	0.4220
168	P	A	0.0743
169	P	A	0.2756
170	M	A	0.5102
171	L	A	0.4820
172	P	A	-0.5525
173	D	A	-1.5194
174	L	A	-0.2482
175	T	A	-0.2482
176	L	A	0.3013
177	E	A	-0.5031
178	A	A	0.1116
179	W	A	0.5968
180	P	A	-0.1671
181	S	A	-0.6975
182	T	A	-1.6966
183	D	A	-3.3637
184	K	A	-3.5208
185	T	A	-3.1828
186	K	A	-3.6951
187	R	A	-4.1466
188	E	A	-3.4371
189	E	A	-3.2922
190	V	A	-1.4771
191	D	A	-2.5000
1	M	B	1.4627
2	G	B	0.0000
3	T	B	1.1701
4	W	B	1.5227
5	I	B	0.0000
6	L	B	2.3465
7	F	B	2.0434
8	A	B	1.6145
9	C	B	0.0000
10	L	B	2.0413
11	L	B	1.6361
12	G	B	0.7337
13	A	B	0.5017
14	A	B	0.6404
15	F	B	1.2561
16	A	B	0.9473
17	M	B	1.0864
18	P	B	0.7358
19	L	B	0.9113
20	P	B	0.0000
21	P	B	-0.4795
22	H	B	-1.1057
23	P	B	-1.3001
24	G	B	-1.3558
25	H	B	-1.4323
26	P	B	-0.8511
27	G	B	0.1224
28	Y	B	1.0371
29	I	B	1.6618
30	N	B	0.0000
31	F	B	0.8852
32	S	B	0.0000
33	Y	B	0.0000
34	E	B	0.0000
35	V	B	0.0000
36	L	B	0.6366
37	T	B	0.0000
38	P	B	0.0051
39	L	B	0.0000
40	K	B	0.0000
41	W	B	0.0000
42	Y	B	0.3460
43	Q	B	0.0000
44	S	B	0.3236
45	I	B	0.2366
46	R	B	0.0000
47	P	B	0.0000
48	P	B	0.0000
49	Y	B	0.0000
50	P	B	0.0000
51	S	B	0.0000
52	Y	B	0.0000
53	G	B	0.0000
54	Y	B	0.0000
55	E	B	0.0000
56	P	B	0.0000
57	M	B	0.3780
58	G	B	0.0000
59	G	B	0.3713
60	W	B	0.5110
61	L	B	0.1600
62	H	B	-0.5478
63	H	B	0.0000
64	Q	B	0.0000
65	I	B	0.0000
66	I	B	0.0000
67	P	B	1.4611
68	V	B	2.1766
69	L	B	1.7225
70	S	B	0.3213
71	Q	B	-1.0728
72	Q	B	-1.7276
73	H	B	-1.5872
74	P	B	0.0000
75	P	B	-0.9903
76	T	B	0.0000
77	H	B	-1.0557
78	T	B	0.0000
79	L	B	0.1765
80	Q	B	-0.7233
81	P	B	0.0000
82	H	B	-1.7284
83	H	B	-1.2257
84	H	B	-0.9124
85	I	B	0.2534
86	P	B	1.0622
87	V	B	2.0373
88	V	B	2.0873
89	P	B	1.1710
90	A	B	0.0219
91	Q	B	-1.0399
92	Q	B	-1.2754
93	P	B	-0.4779
94	V	B	0.0000
95	I	B	0.7659
96	P	B	0.0000
97	Q	B	-0.7620
98	Q	B	-0.7406
99	P	B	-0.3546
100	M	B	0.4353
101	M	B	0.0000
102	P	B	0.0000
103	V	B	1.5237
104	P	B	0.0000
105	G	B	-0.5240
106	Q	B	-1.2955
107	H	B	0.0000
108	S	B	-0.6064
109	M	B	0.0000
110	T	B	0.3704
111	P	B	0.6457
112	I	B	0.7988
113	Q	B	0.0000
114	H	B	-0.8229
115	H	B	0.0000
116	Q	B	-1.6677
117	P	B	0.0000
118	N	B	-1.6264
119	L	B	0.0000
120	P	B	-0.7413
121	P	B	-0.6347
122	P	B	-0.9327
123	A	B	-1.3364
124	Q	B	-2.1537
125	Q	B	-1.3228
126	P	B	0.0000
127	Y	B	0.5550
128	Q	B	-0.4685
129	P	B	-0.4828
130	Q	B	0.0000
131	P	B	-0.2424
132	V	B	-0.0019
133	Q	B	-0.6370
134	P	B	0.0000
135	Q	B	-1.6846
136	P	B	0.0000
137	H	B	-2.0739
138	Q	B	-1.4277
139	P	B	0.0000
140	M	B	0.0000
141	Q	B	0.0000
142	P	B	-0.5544
143	Q	B	-0.4115
144	P	B	0.0000
145	P	B	0.2653
146	V	B	0.9248
147	H	B	0.4877
148	P	B	0.6440
149	M	B	0.6834
150	Q	B	0.0000
151	P	B	0.7663
152	L	B	0.8274
153	P	B	0.0520
154	P	B	-0.5594
155	Q	B	-0.9484
156	P	B	0.0000
157	P	B	0.1531
158	L	B	0.8389
159	P	B	0.6377
160	P	B	0.5938
161	M	B	0.5020
162	F	B	0.0000
163	P	B	0.0000
164	M	B	0.0000
165	Q	B	-0.2778
166	P	B	0.0000
167	L	B	0.5055
168	P	B	0.4603
169	P	B	0.5242
170	M	B	0.6370
171	L	B	0.2041
172	P	B	-0.3573
173	D	B	-1.0390
174	L	B	0.0000
175	T	B	-0.2763
176	L	B	0.2354
177	E	B	0.0000
178	A	B	0.1679
179	W	B	0.3412
180	P	B	0.1280
181	S	B	-0.5552
182	T	B	-1.5274
183	D	B	-2.7101
184	K	B	-3.2448
185	T	B	0.0000
186	K	B	-3.6607
187	R	B	-3.9324
188	E	B	-3.4202
189	E	B	-2.8568
190	V	B	-1.9135
191	D	B	-3.1213
1	M	C	1.4763
2	G	C	1.0599
3	T	C	0.7833
4	W	C	1.0632
5	I	C	0.0000
6	L	C	1.3366
7	F	C	1.1318
8	A	C	0.8623
9	C	C	0.0000
10	L	C	1.6786
11	L	C	0.0000
12	G	C	0.3272
13	A	C	0.2268
14	A	C	0.0000
15	F	C	1.1012
16	A	C	0.7202
17	M	C	0.8650
18	P	C	0.6234
19	L	C	0.7606
20	P	C	0.1825
21	P	C	-0.4833
22	H	C	-1.0925
23	P	C	-1.2077
24	G	C	-1.1285
25	H	C	-1.0571
26	P	C	-0.6108
27	G	C	0.0874
28	Y	C	0.7038
29	I	C	1.2549
30	N	C	0.0000
31	F	C	0.6842
32	S	C	0.0000
33	Y	C	0.0000
34	E	C	0.0000
35	V	C	0.0000
36	L	C	0.4630
37	T	C	0.0000
38	P	C	0.0658
39	L	C	0.0000
40	K	C	0.0000
41	W	C	0.0000
42	Y	C	0.3162
43	Q	C	0.0000
44	S	C	0.0000
45	I	C	0.4658
46	R	C	0.0000
47	P	C	0.0000
48	P	C	-0.0014
49	Y	C	0.0000
50	P	C	0.0000
51	S	C	0.0000
52	Y	C	0.0000
53	G	C	0.0000
54	Y	C	0.0000
55	E	C	0.0000
56	P	C	0.0000
57	M	C	0.3200
58	G	C	0.0000
59	G	C	0.1165
60	W	C	0.4608
61	L	C	0.0000
62	H	C	-0.4106
63	H	C	0.0000
64	Q	C	0.0000
65	I	C	0.0000
66	I	C	0.0000
67	P	C	0.6734
68	V	C	1.6439
69	L	C	1.1761
70	S	C	0.2392
71	Q	C	-0.8398
72	Q	C	-1.3261
73	H	C	-1.2571
74	P	C	-0.9806
75	P	C	-0.7511
76	T	C	0.0000
77	H	C	-1.0965
78	T	C	0.0000
79	L	C	0.1186
80	Q	C	-0.7864
81	P	C	0.0000
82	H	C	-1.2990
83	H	C	-0.9498
84	H	C	-0.7827
85	I	C	0.2770
86	P	C	0.0000
87	V	C	1.7025
88	V	C	1.7244
89	P	C	0.8964
90	A	C	-0.0484
91	Q	C	-0.9137
92	Q	C	-1.2762
93	P	C	-0.4789
94	V	C	0.0000
95	I	C	0.5168
96	P	C	0.1398
97	Q	C	-0.5511
98	Q	C	-0.6138
99	P	C	-0.2977
100	M	C	0.3080
101	M	C	0.0000
102	P	C	0.0000
103	V	C	1.1763
104	P	C	0.0000
105	G	C	-0.4505
106	Q	C	-1.1124
107	H	C	-0.7578
108	S	C	-0.4209
109	M	C	0.0728
110	T	C	0.2177
111	P	C	0.3167
112	I	C	0.6435
113	Q	C	0.0000
114	H	C	-0.5433
115	H	C	0.0000
116	Q	C	-1.2273
117	P	C	0.0000
118	N	C	-1.3243
119	L	C	0.0000
120	P	C	-0.5826
121	P	C	-0.5298
122	P	C	-0.6871
123	A	C	-1.1800
124	Q	C	-1.7791
125	Q	C	0.0000
126	P	C	0.0000
127	Y	C	0.7231
128	Q	C	0.0452
129	P	C	-0.0824
130	Q	C	0.0000
131	P	C	-0.1371
132	V	C	0.0446
133	Q	C	-0.4918
134	P	C	0.0000
135	Q	C	-1.0447
136	P	C	0.0000
137	H	C	-1.1769
138	Q	C	-0.7600
139	P	C	0.0000
140	M	C	0.0000
141	Q	C	0.0000
142	P	C	0.0000
143	Q	C	0.0000
144	P	C	0.0000
145	P	C	0.2811
146	V	C	0.5387
147	H	C	0.0000
148	P	C	0.0000
149	M	C	0.5779
150	Q	C	0.0000
151	P	C	0.0000
152	L	C	0.6459
153	P	C	0.0000
154	P	C	0.0000
155	Q	C	-0.6899
156	P	C	0.0000
157	P	C	0.1394
158	L	C	0.8208
159	P	C	0.5944
160	P	C	0.3913
161	M	C	0.3167
162	F	C	0.0000
163	P	C	0.0000
164	M	C	0.0000
165	Q	C	-0.2281
166	P	C	0.0000
167	L	C	0.6006
168	P	C	0.5729
169	P	C	0.5105
170	M	C	0.6267
171	L	C	0.3071
172	P	C	-0.2896
173	D	C	-0.7565
174	L	C	-0.0260
175	T	C	-0.2030
176	L	C	0.0989
177	E	C	-0.2369
178	A	C	0.0372
179	W	C	0.3469
180	P	C	0.1002
181	S	C	-0.4139
182	T	C	-1.2479
183	D	C	-2.3712
184	K	C	-2.9550
185	T	C	0.0000
186	K	C	-3.3346
187	R	C	-4.1103
188	E	C	-3.2274
189	E	C	0.0000
190	V	C	-1.8523
191	D	C	-2.9095
1	M	D	1.3745
2	G	D	0.9225
3	T	D	0.0000
4	W	D	0.9421
5	I	D	0.0000
6	L	D	1.2741
7	F	D	0.9671
8	A	D	0.9811
9	C	D	0.0000
10	L	D	1.5394
11	L	D	0.9323
12	G	D	0.3885
13	A	D	0.2850
14	A	D	0.5863
15	F	D	1.3312
16	A	D	0.8092
17	M	D	0.8669
18	P	D	0.6327
19	L	D	0.6034
20	P	D	-0.0700
21	P	D	-0.7842
22	H	D	-1.6076
23	P	D	-1.3662
24	G	D	-1.2619
25	H	D	-1.0431
26	P	D	-0.6269
27	G	D	0.0197
28	Y	D	0.6366
29	I	D	1.0426
30	N	D	0.0000
31	F	D	0.8319
32	S	D	0.0000
33	Y	D	0.0000
34	E	D	0.0000
35	V	D	0.0000
36	L	D	0.4286
37	T	D	0.0000
38	P	D	0.1300
39	L	D	0.0000
40	K	D	0.0000
41	W	D	0.0000
42	Y	D	0.3418
43	Q	D	0.0000
44	S	D	0.2998
45	I	D	0.4678
46	R	D	0.0000
47	P	D	0.0000
48	P	D	-0.0035
49	Y	D	0.0000
50	P	D	0.0000
51	S	D	0.0000
52	Y	D	0.0000
53	G	D	0.0000
54	Y	D	0.0000
55	E	D	0.0000
56	P	D	0.0000
57	M	D	0.1698
58	G	D	0.0000
59	G	D	-0.0261
60	W	D	0.3972
61	L	D	0.0000
62	H	D	-0.3532
63	H	D	0.0000
64	Q	D	-0.2666
65	I	D	0.0000
66	I	D	0.0000
67	P	D	0.5331
68	V	D	1.0533
69	L	D	1.2781
70	S	D	0.4336
71	Q	D	-0.8323
72	Q	D	0.0000
73	H	D	-1.1725
74	P	D	-0.7285
75	P	D	-0.7197
76	T	D	0.0000
77	H	D	-1.1032
78	T	D	0.0000
79	L	D	0.1817
80	Q	D	-0.7003
81	P	D	0.0000
82	H	D	-1.4752
83	H	D	-1.0760
84	H	D	-0.7763
85	I	D	0.0000
86	P	D	0.8221
87	V	D	1.6457
88	V	D	1.6220
89	P	D	0.7211
90	A	D	-0.0236
91	Q	D	-0.8670
92	Q	D	-1.0642
93	P	D	-0.4159
94	V	D	0.0000
95	I	D	0.5205
96	P	D	0.0465
97	Q	D	-0.5594
98	Q	D	-0.7011
99	P	D	-0.2567
100	M	D	0.4314
101	M	D	0.0000
102	P	D	0.0000
103	V	D	1.0219
104	P	D	0.0000
105	G	D	-0.5334
106	Q	D	-1.3590
107	H	D	-0.8912
108	S	D	-0.5170
109	M	D	0.1074
110	T	D	0.1967
111	P	D	0.3586
112	I	D	0.5759
113	Q	D	-0.0847
114	H	D	-0.5952
115	H	D	0.0000
116	Q	D	-1.2277
117	P	D	0.0000
118	N	D	-1.4050
119	L	D	0.0000
120	P	D	-0.5532
121	P	D	-0.5180
122	P	D	-0.8280
123	A	D	-1.1432
124	Q	D	-1.6419
125	Q	D	-0.9846
126	P	D	0.0000
127	Y	D	1.3566
128	Q	D	0.4166
129	P	D	0.0000
130	Q	D	-0.1869
131	P	D	-0.1608
132	V	D	-0.0507
133	Q	D	-0.5457
134	P	D	0.0000
135	Q	D	-1.0655
136	P	D	0.0000
137	H	D	-1.1850
138	Q	D	-0.6939
139	P	D	0.0000
140	M	D	0.0000
141	Q	D	0.0000
142	P	D	0.0000
143	Q	D	0.0000
144	P	D	0.0000
145	P	D	0.0000
146	V	D	0.6227
147	H	D	0.0000
148	P	D	0.0000
149	M	D	0.6514
150	Q	D	0.0000
151	P	D	0.0000
152	L	D	0.6174
153	P	D	0.0000
154	P	D	0.0000
155	Q	D	-0.6249
156	P	D	0.0000
157	P	D	0.3289
158	L	D	1.1118
159	P	D	0.6783
160	P	D	0.4352
161	M	D	0.3894
162	F	D	0.0000
163	P	D	0.0000
164	M	D	0.0000
165	Q	D	-0.3002
166	P	D	-0.0461
167	L	D	0.5508
168	P	D	0.4869
169	P	D	0.4286
170	M	D	0.5266
171	L	D	0.3597
172	P	D	-0.1176
173	D	D	-0.7017
174	L	D	0.0000
175	T	D	-0.1041
176	L	D	0.0000
177	E	D	-0.5508
178	A	D	-0.0935
179	W	D	0.2378
180	P	D	0.1887
181	S	D	-0.4226
182	T	D	-1.3566
183	D	D	-2.1883
184	K	D	-2.7093
185	T	D	-2.9862
186	K	D	-3.5842
187	R	D	-3.8734
188	E	D	-3.0943
189	E	D	-2.5667
190	V	D	-1.5941
191	D	D	-2.8315
1	M	E	1.2780
2	G	E	1.0246
3	T	E	0.0000
4	W	E	1.3724
5	I	E	0.0000
6	L	E	1.9908
7	F	E	1.5394
8	A	E	1.4410
9	C	E	0.0000
10	L	E	1.8215
11	L	E	1.1772
12	G	E	0.5029
13	A	E	0.4957
14	A	E	0.9681
15	F	E	1.8236
16	A	E	1.3684
17	M	E	1.4399
18	P	E	0.9450
19	L	E	1.0268
20	P	E	-0.0758
21	P	E	-0.8860
22	H	E	-1.9435
23	P	E	-1.7177
24	G	E	-1.6319
25	H	E	-1.4061
26	P	E	-0.7607
27	G	E	0.1926
28	Y	E	1.0890
29	I	E	1.9254
30	N	E	0.0000
31	F	E	2.0264
32	S	E	0.0000
33	Y	E	1.7685
34	E	E	1.4941
35	V	E	2.4276
36	L	E	2.3071
37	T	E	0.9521
38	P	E	0.4710
39	L	E	0.3326
40	K	E	-0.6339
41	W	E	0.1499
42	Y	E	0.1595
43	Q	E	-0.6688
44	S	E	-0.0773
45	I	E	0.3610
46	R	E	-0.7621
47	P	E	-0.2978
48	P	E	0.1222
49	Y	E	0.8461
50	P	E	0.5065
51	S	E	0.7401
52	Y	E	1.0501
53	G	E	0.0940
54	Y	E	-0.1901
55	E	E	-1.6956
56	P	E	-0.6567
57	M	E	0.0048
58	G	E	0.0790
59	G	E	0.1089
60	W	E	0.5936
61	L	E	0.0000
62	H	E	-0.3295
63	H	E	0.0000
64	Q	E	0.0000
65	I	E	0.0000
66	I	E	0.0000
67	P	E	0.8607
68	V	E	1.2081
69	L	E	1.3086
70	S	E	0.2628
71	Q	E	-0.8759
72	Q	E	0.0000
73	H	E	-1.3513
74	P	E	0.0000
75	P	E	-0.8955
76	T	E	0.0000
77	H	E	-1.0746
78	T	E	0.0000
79	L	E	0.0453
80	Q	E	-0.8223
81	P	E	0.0000
82	H	E	-1.8873
83	H	E	0.0000
84	H	E	-0.7818
85	I	E	0.6529
86	P	E	1.5584
87	V	E	2.4333
88	V	E	2.2199
89	P	E	0.9798
90	A	E	-0.2874
91	Q	E	-1.2941
92	Q	E	-1.3381
93	P	E	-0.3880
94	V	E	0.0000
95	I	E	1.0259
96	P	E	0.1643
97	Q	E	-0.7959
98	Q	E	-1.2174
99	P	E	-0.5931
100	M	E	0.2174
101	M	E	0.0000
102	P	E	0.0000
103	V	E	1.2291
104	P	E	0.0000
105	G	E	-0.7254
106	Q	E	-1.7614
107	H	E	0.0000
108	S	E	-0.6732
109	M	E	0.0000
110	T	E	0.2753
111	P	E	0.0000
112	I	E	0.4362
113	Q	E	-0.2247
114	H	E	-0.8560
115	H	E	0.0000
116	Q	E	-1.7309
117	P	E	0.0000
118	N	E	-1.5929
119	L	E	0.0000
120	P	E	-0.5900
121	P	E	-0.7028
122	P	E	-0.9058
123	A	E	-1.4218
124	Q	E	-2.0814
125	Q	E	-1.6869
126	P	E	0.0000
127	Y	E	1.7067
128	Q	E	0.6955
129	P	E	-0.1820
130	Q	E	-0.4430
131	P	E	-0.4186
132	V	E	-0.0990
133	Q	E	-1.1486
134	P	E	-0.9213
135	Q	E	-1.7895
136	P	E	-1.1624
137	H	E	-1.5103
138	Q	E	-0.5400
139	P	E	0.5837
140	M	E	0.0000
141	Q	E	0.4107
142	P	E	-0.0639
143	Q	E	0.0000
144	P	E	-0.1620
145	P	E	0.0672
146	V	E	0.3375
147	H	E	-0.4325
148	P	E	0.0000
149	M	E	0.4431
150	Q	E	0.2724
151	P	E	0.0000
152	L	E	1.2235
153	P	E	0.3522
154	P	E	0.0000
155	Q	E	-1.3518
156	P	E	-0.8273
157	P	E	0.2597
158	L	E	1.3466
159	P	E	0.8132
160	P	E	0.8717
161	M	E	1.4655
162	F	E	2.1258
163	P	E	0.6694
164	M	E	0.1585
165	Q	E	-0.6185
166	P	E	0.0882
167	L	E	1.3143
168	P	E	0.9460
169	P	E	0.9372
170	M	E	1.1667
171	L	E	1.3747
172	P	E	0.2755
173	D	E	-0.2198
174	L	E	1.1766
175	T	E	0.2853
176	L	E	0.3220
177	E	E	-1.1848
178	A	E	-0.1157
179	W	E	0.7733
180	P	E	0.1454
181	S	E	-0.3377
182	T	E	-1.2188
183	D	E	-2.6248
184	K	E	-3.2776
185	T	E	-3.0259
186	K	E	-4.1932
187	R	E	-4.2904
188	E	E	-3.6002
189	E	E	-2.4419
190	V	E	-0.5923
191	D	E	-2.0385
1	M	F	1.4479
2	G	F	0.9122
3	T	F	1.0890
4	W	F	1.9443
5	I	F	2.0132
6	L	F	2.6825
7	F	F	2.0338
8	A	F	1.5209
9	C	F	1.5920
10	L	F	2.2795
11	L	F	1.5537
12	G	F	0.5743
13	A	F	0.7057
14	A	F	1.3739
15	F	F	2.4562
16	A	F	1.6659
17	M	F	1.7099
18	P	F	1.2086
19	L	F	1.5815
20	P	F	0.2855
21	P	F	-0.7449
22	H	F	-1.6553
23	P	F	-1.5556
24	G	F	-1.6713
25	H	F	-1.6497
26	P	F	-0.6748
27	G	F	0.2866
28	Y	F	1.6707
29	I	F	2.8013
30	N	F	1.8267
31	F	F	2.5789
32	S	F	1.6278
33	Y	F	1.7298
34	E	F	0.0000
35	V	F	0.0000
36	L	F	1.2383
37	T	F	0.0000
38	P	F	0.2694
39	L	F	0.0000
40	K	F	0.0000
41	W	F	0.0000
42	Y	F	0.0912
43	Q	F	0.0000
44	S	F	0.0633
45	I	F	0.2651
46	R	F	0.0000
47	P	F	0.0231
48	P	F	0.0000
49	Y	F	0.0000
50	P	F	0.0000
51	S	F	0.0000
52	Y	F	0.0000
53	G	F	0.0000
54	Y	F	0.0000
55	E	F	0.0000
56	P	F	0.0000
57	M	F	-0.0213
58	G	F	0.0000
59	G	F	-0.0415
60	W	F	0.6995
61	L	F	0.5072
62	H	F	-0.4368
63	H	F	-0.3657
64	Q	F	-0.2306
65	I	F	0.7405
66	I	F	1.0077
67	P	F	0.8203
68	V	F	1.4839
69	L	F	1.6865
70	S	F	0.1480
71	Q	F	-1.2215
72	Q	F	-1.8123
73	H	F	-1.7482
74	P	F	-1.2120
75	P	F	-0.9759
76	T	F	-0.9632
77	H	F	-1.2377
78	T	F	-0.6122
79	L	F	0.1450
80	Q	F	-1.2864
81	P	F	-1.5095
82	H	F	-2.0061
83	H	F	-1.6774
84	H	F	-0.7328
85	I	F	1.4018
86	P	F	1.8427
87	V	F	3.2151
88	V	F	3.0338
89	P	F	1.1010
90	A	F	-0.2850
91	Q	F	-1.9421
92	Q	F	-1.7694
93	P	F	-0.4034
94	V	F	0.9207
95	I	F	1.4497
96	P	F	0.2799
97	Q	F	-0.9646
98	Q	F	-1.4802
99	P	F	-0.9419
100	M	F	0.1724
101	M	F	0.7164
102	P	F	0.0000
103	V	F	1.8117
104	P	F	0.5760
105	G	F	-0.8434
106	Q	F	-1.7240
107	H	F	-1.4149
108	S	F	-0.7487
109	M	F	0.1803
110	T	F	0.2242
111	P	F	0.2102
112	I	F	0.4301
113	Q	F	-0.5545
114	H	F	-1.1288
115	H	F	-1.5128
116	Q	F	-2.0337
117	P	F	-1.4715
118	N	F	-1.7004
119	L	F	-0.3609
120	P	F	-0.4515
121	P	F	-0.6169
122	P	F	-0.8890
123	A	F	-1.4742
124	Q	F	-2.3002
125	Q	F	-1.4702
126	P	F	0.0000
127	Y	F	1.8976
128	Q	F	0.3315
129	P	F	-0.1052
130	Q	F	0.0000
131	P	F	-0.2949
132	V	F	-0.1828
133	Q	F	-0.9364
134	P	F	0.0000
135	Q	F	-1.5696
136	P	F	0.0000
137	H	F	-1.4024
138	Q	F	-0.8745
139	P	F	0.0000
140	M	F	0.0000
141	Q	F	0.0000
142	P	F	0.0000
143	Q	F	0.0000
144	P	F	0.0000
145	P	F	0.0000
146	V	F	0.4096
147	H	F	0.2739
148	P	F	0.0000
149	M	F	0.5226
150	Q	F	0.0000
151	P	F	0.0000
152	L	F	0.7537
153	P	F	0.1649
154	P	F	0.0000
155	Q	F	-0.9966
156	P	F	0.0000
157	P	F	0.3162
158	L	F	1.0479
159	P	F	0.8213
160	P	F	0.7161
161	M	F	0.7306
162	F	F	0.0000
163	P	F	0.0000
164	M	F	0.0000
165	Q	F	-0.4126
166	P	F	0.0000
167	L	F	0.5845
168	P	F	0.6709
169	P	F	0.8526
170	M	F	0.8078
171	L	F	0.7582
172	P	F	0.0503
173	D	F	-0.4491
174	L	F	0.0000
175	T	F	0.0214
176	L	F	0.0000
177	E	F	-0.6760
178	A	F	-0.1260
179	W	F	0.3900
180	P	F	0.2263
181	S	F	-0.4315
182	T	F	0.0000
183	D	F	-2.5044
184	K	F	-3.0799
185	T	F	-3.1821
186	K	F	-3.9651
187	R	F	-4.2725
188	E	F	-3.3422
189	E	F	-2.5428
190	V	F	-1.5479
191	D	F	-2.6167

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	0.5165	6.5477
4.5	0.4997	6.5477
5.0	0.4807	6.5477
5.5	0.4668	6.5477
6.0	0.4654	6.5477
6.5	0.4761	6.5477
7.0	0.4896	6.5477
7.5	0.4984	6.5477
8.0	0.5024	6.5477
8.5	0.5046	6.5477
9.0	0.5077	6.5477