Project name: d516ccec963cc9c

Chain sequence(s)	C: QLLFNKTKSVEFTFCNDTVVIPCFVTNMEAQNTTEVYVKWKFKGRDIYTFDGALNKSTVPTDFSSAKIEVSQLLKGDASLKMDKSDAVSHTGNYTCEVTELTREGETIIELKYRVVSWFSPNENILIVIFPIFAILLFWGQFGIKTLTIALLVAGLVITVIVIVGAILFVPGEYSLKNATGLGLIVTSTGILILLHYYVFLTSFVIAILVIQVIAYILAVVGLSLCIAACIPMHGPLLISGLSILALAQLLGLVYMKFVASNQ; D: QLLFNKTKSVEFTFCNDTVVIPCFVTNMEAQNTTEVYVKWKFKGRDIYTFDGALNKSTVPTDFSSAKIEVSQLLKGDASLKMDKSDAVSHTGNYTCEVTELTREGETIIELKYRVVS; I: EVKLVESGGDLVKPGGSLKLSCAASGFTFSGYGMSWVRQTPDKRLEWVATITSGGTYTYYPDSVKGRFTISRDNAKNTLYLQIDSLKSEDTAIYFCARSLAGNAMDYWGQGTSVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS; H: EVKLVESGGDLVKPGGSLKLSCAASGFTFSGYGMSWVRQTPDKRLEWVATITSGGTYTYYPDSVKGRFTISRDNAKNTLYLQIDSLKSEDTAIYFCARSLAGNAMDYWGQGTSVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS; M: DIVMTQSPATLSVTPGDRVSLSCRASQTISDYLHWYQQKSHESPRLLIKFASQSISGIPSRFSGSGSGSDFTLSINSVEPEDVGVYYCQNGHGFPRTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; L: DIVMTQSPATLSVTPGDRVSLSCRASQTISDYLHWYQQKSHESPRLLIKFASQSISGIPSRFSGSGSGSDFTLSINSVEPEDVGVYYCQNGHGFPRTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	C,D,I,H,M,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.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d516ccec963cc9c/tmp/folded.pdb                (00:18:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:38)

• Minimal score value: -3.4341
• Maximal score value: 3.962
• Average score: -0.4452
• Total score value: -549.4051

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	C	-1.2538
2	L	C	0.0000
3	L	C	-0.0368
4	F	C	0.0000
5	N	C	-1.7906
6	K	C	-2.1548
7	T	C	-1.6252
8	K	C	-2.1743
9	S	C	-1.6878
10	V	C	-1.0561
11	E	C	-2.0756
12	F	C	0.0000
13	T	C	-0.1864
14	F	C	0.6327
15	C	C	0.0295
16	N	C	-1.2878
17	D	C	-2.2964
18	T	C	-1.4092
19	V	C	0.0000
20	V	C	0.4721
21	I	C	0.0000
22	P	C	0.2474
23	C	C	0.0000
24	F	C	-0.0153
25	V	C	0.0000
26	T	C	-0.5340
27	N	C	-0.5944
28	M	C	-0.5021
29	E	C	-0.7865
30	A	C	0.0000
31	Q	C	-1.3776
32	N	C	-0.8288
33	T	C	-0.2403
34	T	C	0.0000
35	E	C	0.0000
36	V	C	0.0000
37	Y	C	0.0000
38	V	C	0.0000
39	K	C	0.0000
40	W	C	0.0000
41	K	C	-2.0922
42	F	C	0.0000
43	K	C	-3.0461
44	G	C	-2.6592
45	R	C	-3.2720
46	D	C	-2.9461
47	I	C	0.0000
48	Y	C	0.0000
49	T	C	-0.9686
50	F	C	0.0000
51	D	C	0.0000
52	G	C	0.0000
53	A	C	-0.2970
54	L	C	-0.4222
55	N	C	-1.6367
56	K	C	-2.1082
57	S	C	-1.2801
58	T	C	-0.8807
59	V	C	-0.4249
60	P	C	-0.7183
61	T	C	-0.6023
62	D	C	-1.2838
63	F	C	0.0000
64	S	C	-0.7680
65	S	C	-0.9918
66	A	C	-0.9710
67	K	C	-1.4785
68	I	C	0.0000
69	E	C	-1.0161
70	V	C	-0.1642
71	S	C	-0.4228
72	Q	C	-0.9815
73	L	C	0.0000
74	L	C	-0.6759
75	K	C	-1.6599
76	G	C	0.0000
77	D	C	-0.4717
78	A	C	0.0000
79	S	C	0.0000
80	L	C	0.0000
81	K	C	-0.8009
82	M	C	0.0000
83	D	C	-1.7761
84	K	C	-1.4084
85	S	C	-0.8262
86	D	C	-0.8879
87	A	C	0.0000
88	V	C	0.4243
89	S	C	-0.2080
90	H	C	-0.6454
91	T	C	-0.8782
92	G	C	-1.4522
93	N	C	-1.9200
94	Y	C	0.0000
95	T	C	-0.8187
96	C	C	0.0000
97	E	C	0.0000
98	V	C	0.0000
99	T	C	0.0000
100	E	C	0.0000
101	L	C	0.0000
102	T	C	0.0000
103	R	C	-0.5893
104	E	C	-0.8385
105	G	C	0.0000
106	E	C	-1.3053
107	T	C	0.0000
108	I	C	0.4551
109	I	C	0.0000
110	E	C	-1.6787
111	L	C	0.0000
112	K	C	-1.8084
113	Y	C	-0.6810
114	R	C	-1.0031
115	V	C	1.1185
116	V	C	1.1731
117	S	C	0.6776
118	W	C	0.0000
119	F	C	0.0000
120	S	C	0.0297
121	P	C	-0.2404
122	N	C	-0.9310
123	E	C	-0.4219
124	N	C	0.7677
125	I	C	2.1230
126	L	C	1.4455
127	I	C	0.0000
128	V	C	2.6094
129	I	C	2.8282
130	F	C	2.4635
131	P	C	0.0000
132	I	C	2.4318
133	F	C	2.6231
134	A	C	0.0000
135	I	C	0.0000
136	L	C	2.3622
137	L	C	1.8885
138	F	C	0.0000
139	W	C	1.5917
140	G	C	0.6217
141	Q	C	0.0000
142	F	C	0.0000
143	G	C	0.3744
144	I	C	0.3973
145	K	C	-0.2145
146	T	C	0.5632
147	L	C	1.3668
158	T	C	1.3932
159	I	C	2.7715
160	A	C	2.0000
161	L	C	2.1871
162	L	C	2.7680
163	V	C	3.3160
164	A	C	2.2271
165	G	C	0.0000
166	L	C	2.9821
167	V	C	2.7931
168	I	C	0.0000
169	T	C	2.3628
170	V	C	2.6358
171	I	C	2.4813
172	V	C	0.0000
173	I	C	3.5296
174	V	C	2.9323
175	G	C	0.0000
176	A	C	2.7285
177	I	C	3.0824
178	L	C	1.7058
179	F	C	0.0000
180	V	C	1.7332
181	P	C	0.3406
182	G	C	-0.3648
183	E	C	-0.0975
184	Y	C	0.3499
185	S	C	-0.0526
186	L	C	0.7229
187	K	C	-0.5997
188	N	C	0.0000
189	A	C	0.0000
190	T	C	0.0822
191	G	C	0.0000
192	L	C	0.0000
193	G	C	0.0696
194	L	C	0.7248
195	I	C	0.0000
196	V	C	0.0000
197	T	C	0.3181
198	S	C	0.0000
199	T	C	0.0000
200	G	C	0.9539
201	I	C	0.8518
202	L	C	0.0000
203	I	C	0.0000
204	L	C	1.9248
205	L	C	0.0000
206	H	C	0.0000
207	Y	C	2.7373
208	Y	C	2.4327
209	V	C	2.6115
210	F	C	3.0160
216	L	C	2.6121
217	T	C	1.2398
218	S	C	0.9713
219	F	C	1.4325
220	V	C	2.4024
221	I	C	3.1579
222	A	C	1.9553
223	I	C	0.0000
224	L	C	2.7177
225	V	C	3.1879
226	I	C	2.9874
227	Q	C	0.0000
228	V	C	3.5042
229	I	C	3.6932
230	A	C	0.0000
231	Y	C	3.0815
232	I	C	3.9620
233	L	C	3.0635
234	A	C	0.0000
235	V	C	2.5968
236	V	C	3.0872
237	G	C	0.0000
238	L	C	1.6400
239	S	C	1.2103
240	L	C	1.4003
241	C	C	0.0000
242	I	C	1.1789
243	A	C	0.7419
244	A	C	0.6752
245	C	C	0.0000
246	I	C	1.4457
247	P	C	0.0000
248	M	C	0.9331
249	H	C	0.0851
250	G	C	0.0000
251	P	C	0.0059
252	L	C	0.9039
253	L	C	0.0000
254	I	C	0.7511
255	S	C	0.5751
256	G	C	0.0000
257	L	C	0.0000
258	S	C	1.1594
259	I	C	1.7142
260	L	C	0.0000
261	A	C	0.0000
262	L	C	1.8610
263	A	C	0.0000
264	Q	C	0.0000
265	L	C	1.8325
266	L	C	1.5116
267	G	C	0.0000
268	L	C	1.3120
269	V	C	1.8287
270	Y	C	1.8138
271	M	C	1.0708
272	K	C	0.3634
273	F	C	1.7501
274	V	C	1.1385
275	A	C	0.3278
276	S	C	-0.5050
277	N	C	-1.2731
278	Q	C	-1.3839
1	Q	D	-1.2111
2	L	D	0.0000
3	L	D	0.3008
4	F	D	-0.4343
5	N	D	-1.6446
6	K	D	-2.0853
7	T	D	-1.7155
8	K	D	-2.3444
9	S	D	-2.0173
10	V	D	-1.2793
11	E	D	-2.4679
12	F	D	0.0000
13	T	D	0.5203
14	F	D	2.1316
15	C	D	1.0591
16	N	D	-1.0384
17	D	D	-2.0804
18	T	D	-1.4911
19	V	D	0.0000
20	V	D	0.3776
21	I	D	0.0000
22	P	D	0.2093
23	C	D	0.0000
24	F	D	0.0334
25	V	D	0.0000
26	T	D	-0.3593
27	N	D	-0.3703
28	M	D	-0.4256
29	E	D	-0.6202
30	A	D	-0.5864
31	Q	D	-0.8939
32	N	D	-0.6869
33	T	D	-0.1649
34	T	D	0.0000
35	E	D	0.0000
36	V	D	0.0000
37	Y	D	0.0000
38	V	D	0.0000
39	K	D	0.0000
40	W	D	0.0000
41	K	D	-2.0058
42	F	D	0.0000
43	K	D	-2.9384
44	G	D	-2.5186
45	R	D	-2.9771
46	D	D	-2.8252
47	I	D	0.0000
48	Y	D	0.0000
49	T	D	-0.9139
50	F	D	0.0000
51	D	D	0.0000
52	G	D	0.0000
53	A	D	-0.1168
54	L	D	0.0105
55	N	D	-1.4487
56	K	D	-1.9731
57	S	D	-1.3183
58	T	D	-0.9924
59	V	D	-0.5399
60	P	D	-0.5919
61	T	D	-0.3999
62	D	D	-0.8181
63	F	D	0.0000
64	S	D	-0.7494
65	S	D	-1.0656
66	A	D	-1.1734
67	K	D	-2.0730
68	I	D	0.0000
69	E	D	-1.9338
70	V	D	-0.7281
71	S	D	-0.7235
72	Q	D	-1.1910
73	L	D	0.0000
74	L	D	-0.5975
75	K	D	-1.5865
76	G	D	0.0000
77	D	D	-0.6403
78	A	D	0.0000
79	S	D	0.0000
80	L	D	0.0000
81	K	D	-1.1424
82	M	D	0.0000
83	D	D	-2.1170
84	K	D	-1.3528
85	S	D	-0.8638
86	D	D	-0.9489
87	A	D	0.0000
88	V	D	0.3356
89	S	D	-0.2264
90	H	D	-0.6892
91	T	D	-1.0818
92	G	D	-1.6773
93	N	D	-2.2708
94	Y	D	0.0000
95	T	D	-0.9793
96	C	D	0.0000
97	E	D	0.0000
98	V	D	0.0000
99	T	D	0.0000
100	E	D	0.0000
101	L	D	0.0000
102	T	D	0.0000
103	R	D	-0.6163
104	E	D	-0.8823
105	G	D	0.0000
106	E	D	-1.4217
107	T	D	0.0000
108	I	D	0.1439
109	I	D	0.0000
110	E	D	-2.3996
111	L	D	0.0000
112	K	D	-2.2147
113	Y	D	-0.5988
114	R	D	-0.6762
115	V	D	2.3099
116	V	D	2.4804
117	S	D	1.3860
1	E	H	-2.2380
2	V	H	-1.5693
3	K	H	-2.0758
4	L	H	0.0000
5	V	H	-0.0731
6	E	H	0.0000
7	S	H	-0.5119
8	G	H	-0.8127
9	G	H	0.0000
10	D	H	-0.9470
11	L	H	-0.6704
12	V	H	-1.0267
13	K	H	-2.1241
14	P	H	-1.7933
15	G	H	-1.4812
16	G	H	-1.2260
17	S	H	-1.3097
18	L	H	-1.0743
19	K	H	-1.8465
20	L	H	0.0000
21	S	H	-0.2892
22	C	H	0.0000
23	A	H	-0.5013
24	A	H	0.0000
25	S	H	-1.1528
26	G	H	-1.2565
27	F	H	-0.4796
28	T	H	-0.1654
29	F	H	0.0000
30	S	H	-0.7266
31	G	H	0.0000
32	Y	H	-0.1684
33	G	H	0.0000
34	M	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	T	H	-1.7326
41	P	H	-1.7846
42	D	H	-2.9595
43	K	H	-3.0366
44	R	H	-2.3733
45	L	H	0.0000
46	E	H	-0.7299
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	T	H	0.0000
53	S	H	0.0000
54	G	H	-0.9941
55	G	H	-0.6483
56	T	H	-0.2716
57	Y	H	0.1615
58	T	H	0.1928
59	Y	H	0.1550
60	Y	H	-0.3511
61	P	H	0.0000
62	D	H	-2.5436
63	S	H	-1.8610
64	V	H	0.0000
65	K	H	-2.5760
66	G	H	-1.8280
67	R	H	-1.2987
68	F	H	0.0000
69	T	H	-0.4991
70	I	H	0.0000
71	S	H	-0.3076
72	R	H	-0.9890
73	D	H	-1.5816
74	N	H	-1.7259
75	A	H	-1.4796
76	K	H	-2.4136
77	N	H	-2.0282
78	T	H	-1.1490
79	L	H	0.0000
80	Y	H	-0.1224
81	L	H	0.0000
82	Q	H	-1.1330
83	I	H	0.0000
84	D	H	-1.3413
85	S	H	-1.2030
86	L	H	0.0000
87	K	H	-2.1283
88	S	H	-1.8224
89	E	H	-2.2394
90	D	H	0.0000
91	T	H	-0.7800
92	A	H	0.0000
93	I	H	0.0884
94	Y	H	0.0000
95	F	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.0393
99	S	H	0.0000
100	L	H	0.0000
101	A	H	0.0000
102	G	H	0.0000
103	N	H	0.0000
104	A	H	0.0000
105	M	H	0.0000
106	D	H	-0.2680
107	Y	H	-0.2522
108	W	H	-0.6476
109	G	H	0.0000
110	Q	H	-1.7389
111	G	H	0.0000
112	T	H	0.0000
113	S	H	-0.2252
114	V	H	0.0000
115	T	H	-0.7895
116	V	H	0.0000
117	S	H	-0.8093
118	S	H	-0.8161
119	A	H	-0.5821
120	S	H	-0.7205
121	T	H	-0.9384
122	K	H	-1.3360
123	G	H	-1.3017
124	P	H	0.0000
125	S	H	-0.4360
126	V	H	0.0000
127	F	H	0.0000
128	P	H	-1.3506
129	L	H	0.0000
130	A	H	-1.2302
131	P	H	0.0000
132	S	H	-0.3958
139	G	H	-0.6501
140	T	H	-0.4820
141	A	H	-0.2536
142	A	H	0.0000
143	L	H	0.0000
144	G	H	0.0000
145	C	H	0.0000
146	L	H	0.0000
147	V	H	0.0000
148	K	H	0.0000
149	D	H	-0.3615
150	Y	H	0.0000
151	F	H	-0.3179
152	P	H	0.0000
153	E	H	-0.9433
154	P	H	-0.9297
155	V	H	0.0000
156	T	H	-0.6087
157	V	H	-0.3892
158	S	H	-0.3496
159	W	H	0.0000
160	N	H	-0.6709
161	S	H	-0.5765
162	G	H	-0.3262
163	A	H	-0.1361
164	L	H	0.0805
165	T	H	-0.1192
166	S	H	-0.1814
167	G	H	-0.1579
168	V	H	0.1869
169	H	H	-0.2837
170	T	H	-0.0090
171	F	H	0.0000
172	P	H	-0.2887
173	A	H	0.2446
174	V	H	0.6352
175	L	H	1.3340
176	Q	H	0.2180
177	S	H	-0.2345
178	S	H	-0.2098
179	G	H	0.1582
180	L	H	0.1342
181	Y	H	0.3292
182	S	H	0.0000
183	L	H	0.0000
184	S	H	0.0000
185	S	H	0.0000
186	V	H	0.0000
187	V	H	0.0000
188	T	H	-0.1334
189	V	H	0.0000
190	P	H	-0.5058
191	S	H	-0.5321
192	S	H	-0.5970
193	S	H	-0.5819
194	L	H	-0.7569
195	G	H	-1.0455
196	T	H	-0.7398
197	Q	H	-1.1103
198	T	H	-1.1539
199	Y	H	0.0000
200	I	H	-1.2782
201	C	H	0.0000
202	N	H	-1.4257
203	V	H	0.0000
204	N	H	-1.7009
205	H	H	0.0000
206	K	H	-2.1094
207	P	H	-1.3947
208	S	H	-1.6245
209	N	H	-2.2154
210	T	H	-2.0467
211	K	H	-2.5511
212	V	H	-1.6486
213	D	H	-2.4837
214	K	H	-2.1280
215	K	H	-2.5743
216	V	H	0.0000
217	E	H	-2.8255
218	P	H	-2.0830
219	K	H	-2.6403
220	S	H	-1.2876
1	E	I	-2.3660
2	V	I	0.0000
3	K	I	-2.0636
4	L	I	0.0000
5	V	I	0.5468
6	E	I	0.0000
7	S	I	-0.3506
8	G	I	-0.7729
9	G	I	0.0000
10	D	I	-1.2696
11	L	I	-0.8157
12	V	I	-1.0474
13	K	I	-2.1299
14	P	I	-1.8873
15	G	I	-1.6182
16	G	I	-1.3846
17	S	I	-1.5611
18	L	I	-1.2048
19	K	I	-1.9705
20	L	I	0.0000
21	S	I	-0.1892
22	C	I	0.0000
23	A	I	-0.2036
24	A	I	0.0000
25	S	I	-1.0916
26	G	I	-1.3878
27	F	I	-0.5582
28	T	I	-0.1695
29	F	I	0.0000
30	S	I	-0.6396
31	G	I	0.0000
32	Y	I	-0.1277
33	G	I	0.0000
34	M	I	0.0000
35	S	I	0.0000
36	W	I	0.0000
37	V	I	0.0000
38	R	I	0.0000
39	Q	I	0.0000
40	T	I	-1.8352
41	P	I	-1.8294
42	D	I	-3.0688
43	K	I	-3.1414
44	R	I	-2.6365
45	L	I	0.0000
46	E	I	-0.9726
47	W	I	0.0000
48	V	I	0.0000
49	A	I	0.0000
50	T	I	0.0000
51	I	I	0.0000
52	T	I	0.0000
53	S	I	0.0000
54	G	I	-0.8555
55	G	I	-0.5844
56	T	I	-0.1702
57	Y	I	0.2812
58	T	I	0.2211
59	Y	I	0.1247
60	Y	I	-0.3626
61	P	I	0.0000
62	D	I	-2.5786
63	S	I	-1.8962
64	V	I	0.0000
65	K	I	-2.6097
66	G	I	-1.9292
67	R	I	-1.5466
68	F	I	0.0000
69	T	I	-0.6133
70	I	I	0.0000
71	S	I	-0.3398
72	R	I	-1.0023
73	D	I	-1.5919
74	N	I	-1.6660
75	A	I	-1.3949
76	K	I	-2.2629
77	N	I	-1.6931
78	T	I	-0.9637
79	L	I	0.0000
80	Y	I	-0.2068
81	L	I	0.0000
82	Q	I	-1.2359
83	I	I	0.0000
84	D	I	-2.0863
85	S	I	-1.5678
86	L	I	0.0000
87	K	I	-2.2063
88	S	I	-1.8151
89	E	I	-2.2346
90	D	I	0.0000
91	T	I	-0.7688
92	A	I	0.0000
93	I	I	0.2151
94	Y	I	0.0000
95	F	I	0.0000
96	C	I	0.0000
97	A	I	0.0000
98	R	I	-0.0661
99	S	I	0.0000
100	L	I	0.0000
101	A	I	0.0000
102	G	I	0.0000
103	N	I	0.0000
104	A	I	0.0000
105	M	I	0.0000
106	D	I	-0.1765
107	Y	I	-0.3165
108	W	I	-0.5085
109	G	I	0.0000
110	Q	I	-1.5282
111	G	I	0.0000
112	T	I	0.0000
113	S	I	-0.3268
114	V	I	0.0000
115	T	I	0.0000
116	V	I	0.0000
117	S	I	-0.7541
118	S	I	-0.8252
119	A	I	-0.5665
120	S	I	-0.6962
121	T	I	-0.9738
122	K	I	-1.3108
123	G	I	-1.4247
124	P	I	0.0000
125	S	I	-0.3286
126	V	I	0.0000
127	F	I	0.0000
128	P	I	-1.2629
129	L	I	0.0000
130	A	I	-1.0559
131	P	I	0.0000
132	S	I	-0.3739
139	G	I	-0.6327
140	T	I	-0.4965
141	A	I	-0.2468
142	A	I	0.0000
143	L	I	0.0000
144	G	I	0.0000
145	C	I	0.0000
146	L	I	0.0000
147	V	I	0.0000
148	K	I	0.0000
149	D	I	-0.4822
150	Y	I	0.0000
151	F	I	-0.3151
152	P	I	0.0000
153	E	I	-0.8962
154	P	I	-0.9911
155	V	I	0.0000
156	T	I	-0.7146
157	V	I	-0.4011
158	S	I	-0.3607
159	W	I	0.0000
160	N	I	-0.6850
161	S	I	-0.5874
162	G	I	-0.3267
163	A	I	-0.1273
164	L	I	0.0790
165	T	I	-0.1057
166	S	I	-0.1836
167	G	I	-0.2180
168	V	I	0.2191
169	H	I	-0.2698
170	T	I	-0.0627
171	F	I	0.0000
172	P	I	-0.3861
173	A	I	0.1354
174	V	I	0.5316
175	L	I	1.3432
176	Q	I	0.2579
177	S	I	-0.1350
178	S	I	-0.2323
179	G	I	0.1160
180	L	I	0.0931
181	Y	I	0.3298
182	S	I	0.0000
183	L	I	0.0000
184	S	I	0.0000
185	S	I	0.0000
186	V	I	0.0000
187	V	I	0.0000
188	T	I	-0.1507
189	V	I	0.0000
190	P	I	-0.4666
191	S	I	-0.4677
192	S	I	-0.5530
193	S	I	-0.5316
194	L	I	-0.6699
195	G	I	-1.0337
196	T	I	-0.7212
197	Q	I	-1.1379
198	T	I	-1.1567
199	Y	I	0.0000
200	I	I	-1.2736
201	C	I	0.0000
202	N	I	-1.5079
203	V	I	0.0000
204	N	I	-1.9526
205	H	I	0.0000
206	K	I	-2.8169
207	P	I	-1.7465
208	S	I	-1.8499
209	N	I	-2.4542
210	T	I	-2.0515
211	K	I	-2.7224
212	V	I	-1.7495
213	D	I	-2.5952
214	K	I	-2.2225
215	K	I	-2.6405
216	V	I	0.0000
217	E	I	-2.8356
218	P	I	-2.1002
219	K	I	-2.6718
220	S	I	-1.3489
1	D	L	-1.3798
2	I	L	0.0000
3	V	L	1.0276
4	M	L	0.0000
5	T	L	-0.0522
6	Q	L	0.0000
7	S	L	0.0000
8	P	L	0.0000
9	A	L	-0.5367
10	T	L	-0.6979
11	L	L	0.0000
12	S	L	-0.7206
13	V	L	0.0000
14	T	L	-0.8447
15	P	L	-1.0905
16	G	L	-1.0037
17	D	L	0.0000
18	R	L	-1.2521
19	V	L	0.0000
20	S	L	0.0000
21	L	L	0.0000
22	S	L	0.0000
23	C	L	0.0000
24	R	L	-0.8201
25	A	L	0.0000
26	S	L	-0.6606
27	Q	L	-1.2655
28	T	L	-1.0103
29	I	L	0.0000
30	S	L	-0.6425
31	D	L	-0.7731
32	Y	L	0.0000
33	L	L	0.0000
34	H	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	-1.9421
40	S	L	-1.8997
41	H	L	-2.4419
42	E	L	-2.8854
43	S	L	-1.7113
44	P	L	0.0000
45	R	L	-1.1507
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	K	L	0.0000
50	F	L	0.0000
51	A	L	0.0000
52	S	L	-0.6001
53	Q	L	-0.5668
54	S	L	-0.3981
55	I	L	-0.0992
56	S	L	-0.3212
57	G	L	-0.4554
58	I	L	-0.2677
59	P	L	-0.2831
60	S	L	-0.5917
61	R	L	-0.9597
62	F	L	0.0000
63	S	L	-0.5861
64	G	L	0.0000
65	S	L	-0.6145
66	G	L	-0.7454
67	S	L	-0.7872
68	G	L	-0.8551
69	S	L	-1.1210
70	D	L	-1.2454
71	F	L	0.0000
72	T	L	-0.4078
73	L	L	0.0000
74	S	L	-0.5776
75	I	L	0.0000
76	N	L	-1.7616
77	S	L	-1.3096
78	V	L	0.0000
79	E	L	-1.8854
80	P	L	-2.0489
81	E	L	-2.2193
82	D	L	0.0000
83	V	L	0.0000
84	G	L	0.0000
85	V	L	-0.6472
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	N	L	0.0000
91	G	L	0.0000
92	H	L	-0.1992
93	G	L	-0.1877
94	F	L	0.2932
95	P	L	0.0292
96	R	L	0.0000
97	T	L	0.1168
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-0.8329
101	G	L	-0.9383
102	T	L	0.0000
103	K	L	-1.2312
104	L	L	0.0000
105	E	L	-1.0027
106	I	L	0.0000
107	K	L	-1.1347
108	R	L	-0.9194
109	T	L	-0.1084
110	V	L	0.2586
111	A	L	0.0641
112	A	L	-0.1143
113	P	L	0.0000
114	S	L	-0.1138
115	V	L	0.0000
116	F	L	0.2269
117	I	L	0.1899
118	F	L	0.0000
119	P	L	-0.4714
120	P	L	-0.9006
121	S	L	-1.8753
122	D	L	-3.3421
123	E	L	-2.9447
124	Q	L	0.0000
125	L	L	-2.4177
126	K	L	-2.9270
127	S	L	-1.9000
128	G	L	-1.5770
129	T	L	-1.3114
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	-0.7545
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.4873
142	R	L	-2.3231
143	E	L	-2.8840
144	A	L	-2.1198
145	K	L	-2.4112
146	V	L	-1.1254
147	Q	L	-0.8577
148	W	L	0.0000
149	K	L	-1.0825
150	V	L	0.0000
151	D	L	-1.9329
152	N	L	-1.7036
153	A	L	-0.8918
154	L	L	-0.6375
155	Q	L	-0.9871
156	S	L	-0.9303
157	G	L	-1.3270
158	N	L	-1.7355
159	S	L	-1.5365
160	Q	L	-1.4970
161	E	L	-1.6748
162	S	L	0.0000
163	V	L	-0.4975
164	T	L	0.0000
165	E	L	-2.2752
166	Q	L	-1.9885
167	D	L	-2.1313
168	S	L	-2.2841
169	K	L	-2.5823
170	D	L	-1.7658
171	S	L	0.0000
172	T	L	0.0000
173	Y	L	0.0000
174	S	L	0.0000
175	L	L	0.0000
176	S	L	0.0000
177	S	L	0.0000
178	T	L	-0.7683
179	L	L	0.0000
180	T	L	-0.6824
181	L	L	-0.7393
182	S	L	-0.9773
183	K	L	-2.2951
184	A	L	-1.7611
185	D	L	-2.1575
186	Y	L	0.0000
187	E	L	-3.2650
188	K	L	-3.3446
189	H	L	-2.8661
190	K	L	-3.0801
191	V	L	-1.3680
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.7070
196	V	L	0.0000
197	T	L	-1.1314
198	H	L	0.0000
199	Q	L	-1.7414
200	G	L	-0.5010
201	L	L	-0.2368
202	S	L	-0.4280
203	S	L	-0.3716
204	P	L	-0.4651
205	V	L	0.2019
206	T	L	-0.2643
207	K	L	-0.4240
208	S	L	-0.3391
209	F	L	-0.8244
210	N	L	-1.8618
211	R	L	-2.5096
212	G	L	-2.4707
213	E	L	-2.4869
1	D	M	-1.4099
2	I	M	0.0000
3	V	M	1.0694
4	M	M	0.0000
5	T	M	0.0890
6	Q	M	0.0000
7	S	M	0.0000
8	P	M	0.0000
9	A	M	-0.4576
10	T	M	-0.6934
11	L	M	0.0000
12	S	M	-0.9337
13	V	M	0.0000
14	T	M	-0.9028
15	P	M	-1.1314
16	G	M	-0.7827
17	D	M	0.0000
18	R	M	-1.1147
19	V	M	0.0000
20	S	M	0.0000
21	L	M	0.0000
22	S	M	0.0000
23	C	M	0.0000
24	R	M	-0.6547
25	A	M	0.0000
26	S	M	-0.6136
27	Q	M	-1.2378
28	T	M	-0.9913
29	I	M	0.0000
30	S	M	-0.6543
31	D	M	-0.8041
32	Y	M	0.0000
33	L	M	0.0000
34	H	M	0.0000
35	W	M	0.0000
36	Y	M	0.0000
37	Q	M	0.0000
38	Q	M	0.0000
39	K	M	-1.7074
40	S	M	-1.6948
41	H	M	-2.3215
42	E	M	-2.8014
43	S	M	-1.5989
44	P	M	0.0000
45	R	M	-0.8460
46	L	M	0.0000
47	L	M	0.0000
48	I	M	0.0000
49	K	M	0.0000
50	F	M	0.0000
51	A	M	0.0000
52	S	M	-0.6100
53	Q	M	-0.5950
54	S	M	-0.4005
55	I	M	-0.0865
56	S	M	-0.3153
57	G	M	-0.4467
58	I	M	-0.2152
59	P	M	-0.2718
60	S	M	-0.5650
61	R	M	-0.9313
62	F	M	0.0000
63	S	M	-0.5587
64	G	M	0.0000
65	S	M	-0.6168
66	G	M	-0.7481
67	S	M	-0.7924
68	G	M	-0.8347
69	S	M	-1.0582
70	D	M	-1.1615
71	F	M	0.0000
72	T	M	-0.3797
73	L	M	0.0000
74	S	M	-0.5134
75	I	M	0.0000
76	N	M	-1.6002
77	S	M	-1.1283
78	V	M	0.0000
79	E	M	-1.8617
80	P	M	-2.0924
81	E	M	-2.0553
82	D	M	0.0000
83	V	M	0.0000
84	G	M	-1.1154
85	V	M	-0.6767
86	Y	M	0.0000
87	Y	M	0.0000
88	C	M	0.0000
89	Q	M	0.0000
90	N	M	0.0000
91	G	M	0.0000
92	H	M	-0.2483
93	G	M	-0.2467
94	F	M	0.1851
95	P	M	-0.0916
96	R	M	0.0000
97	T	M	0.0896
98	F	M	0.0000
99	G	M	0.0000
100	G	M	-0.8446
101	G	M	-0.8527
102	T	M	0.0000
103	K	M	-1.2387
104	L	M	0.0000
105	E	M	-1.4184
106	I	M	0.0000
107	K	M	-1.2970
108	R	M	-0.9846
109	T	M	0.0265
110	V	M	0.5422
111	A	M	0.2681
112	A	M	-0.0009
113	P	M	0.0000
114	S	M	-0.1331
115	V	M	0.0000
116	F	M	0.0018
117	I	M	0.0000
118	F	M	0.0000
119	P	M	-0.4543
120	P	M	0.0000
121	S	M	-1.5893
122	D	M	-2.8293
123	E	M	-2.1748
124	Q	M	0.0000
125	L	M	-2.0482
126	K	M	-2.5676
127	S	M	-1.6461
128	G	M	-1.1937
129	T	M	-1.1184
130	A	M	0.0000
131	S	M	0.0000
132	V	M	0.0000
133	V	M	0.0000
134	C	M	0.0000
135	L	M	0.0000
136	L	M	0.0000
137	N	M	-0.3311
138	N	M	-0.8192
139	F	M	0.0000
140	Y	M	-1.0087
141	P	M	-1.6072
142	R	M	-2.8153
143	E	M	-3.1931
144	A	M	-2.2973
145	K	M	-2.3708
146	V	M	-0.9906
147	Q	M	-0.6493
148	W	M	0.0000
149	K	M	-0.9630
150	V	M	0.0000
151	D	M	-1.8925
152	N	M	-1.7357
153	A	M	-0.9063
154	L	M	-0.5886
155	Q	M	-0.6490
156	S	M	-0.5750
157	G	M	-0.8211
158	N	M	-0.7569
159	S	M	-1.0838
160	Q	M	-1.3569
161	E	M	-2.1003
162	S	M	-0.9176
163	V	M	-0.8194
164	T	M	0.0000
165	E	M	-1.8185
166	Q	M	0.0000
167	D	M	-1.8544
168	S	M	-2.1854
169	K	M	-2.5919
170	D	M	-1.8207
171	S	M	0.0000
172	T	M	0.0000
173	Y	M	0.0000
174	S	M	0.0000
175	L	M	0.0000
176	S	M	0.0000
177	S	M	0.0000
178	T	M	-0.6783
179	L	M	0.0000
180	T	M	-0.3727
181	L	M	-0.5684
182	S	M	-0.9673
183	K	M	-2.0946
184	A	M	-1.7861
185	D	M	-2.1285
186	Y	M	0.0000
187	E	M	-3.4341
188	K	M	-3.3077
189	H	M	-2.5639
190	K	M	-2.3025
191	V	M	-0.8215
192	Y	M	0.0000
193	A	M	0.0000
194	C	M	0.0000
195	E	M	-0.6648
196	V	M	0.0000
197	T	M	-1.1017
198	H	M	0.0000
199	Q	M	-1.7078
200	G	M	-0.3554
201	L	M	-0.1818
202	S	M	-0.4070
203	S	M	-0.3830
204	P	M	-0.4826
205	V	M	0.0807
206	T	M	-0.3912
207	K	M	-0.7004
208	S	M	-0.4041
209	F	M	-0.6626
210	N	M	-1.4899
211	R	M	-2.0869
212	G	M	-2.3606
213	E	M	-2.3586

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	-0.4562	5.3061
4.5	-0.498	5.3061
5.0	-0.5465	5.3061
5.5	-0.5912	5.3061
6.0	-0.6202	5.3061
6.5	-0.6244	5.3061
7.0	-0.6047	5.3061
7.5	-0.5699	5.306
8.0	-0.5268	5.3059
8.5	-0.4775	5.3054
9.0	-0.4222	5.304