Project name: c7424df2df16b6a

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYDFTHYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPYYYGTSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK; L: DIQLTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; W: VVKFMDVYQRSYCHPIETLVDIFQEYPDEIEYIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPK; V: VVKFMDVYQRSYCHPIETLVDIFQEYPDEIEYIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPK; Y: EVQLVESGGGLVQPGGSLRLSCAASGYDFTHYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPYYYGTSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK; X: DIQLTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYFTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	H,L,W,V,Y,X
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:20:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c7424df2df16b6a/tmp/folded.pdb                (00:20:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:32:40)

• Minimal score value: -3.6863
• Maximal score value: 1.4451
• Average score: -0.7345
• Total score value: -771.1761

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
14	V	V	1.4147
15	V	V	0.2322
16	K	V	-1.0728
17	F	V	0.0000
18	M	V	-0.1789
19	D	V	-1.2474
20	V	V	0.0000
21	Y	V	-0.6829
22	Q	V	-1.3505
23	R	V	-1.2266
24	S	V	0.0000
25	Y	V	-0.4423
26	C	V	0.0000
27	H	V	-1.1682
28	P	V	-1.2515
29	I	V	-0.8110
30	E	V	-1.2216
31	T	V	-0.7452
32	L	V	-0.3803
33	V	V	-0.7244
34	D	V	-1.3741
35	I	V	0.0000
36	F	V	-0.1014
37	Q	V	-1.3880
38	E	V	-1.1514
39	Y	V	-0.4913
40	P	V	-0.7194
41	D	V	-1.5007
42	E	V	-0.4186
43	I	V	0.6351
44	E	V	-0.9285
45	Y	V	-0.0395
46	I	V	0.2602
47	F	V	0.0000
48	K	V	-0.1316
49	P	V	0.0000
50	S	V	-0.5989
51	C	V	0.0000
52	V	V	0.0000
53	P	V	-0.9068
54	L	V	0.0000
55	M	V	-1.0485
56	R	V	-1.0268
57	C	V	-0.9546
58	G	V	-0.1612
59	G	V	-0.3686
60	C	V	-0.6760
61	C	V	-1.3609
62	N	V	-1.1932
63	D	V	-2.6294
64	E	V	-3.0108
65	G	V	-2.5995
66	L	V	-2.6397
67	E	V	-2.6627
68	C	V	-1.0963
69	V	V	-1.0386
70	P	V	-2.1105
71	T	V	-2.3213
72	E	V	-3.5604
73	E	V	-3.5667
74	S	V	-2.2671
75	N	V	-1.5840
76	I	V	0.1347
77	T	V	0.2564
78	M	V	0.0000
79	Q	V	-0.1907
80	I	V	0.0000
81	M	V	0.0000
82	R	V	0.0000
83	I	V	0.0000
84	K	V	-0.6591
85	P	V	-1.2714
86	H	V	-1.4257
87	Q	V	-0.7011
88	G	V	0.0000
89	Q	V	0.0000
90	H	V	0.0000
91	I	V	0.0000
92	G	V	0.0000
93	E	V	0.2110
94	M	V	0.0000
95	S	V	0.0212
96	F	V	0.0000
97	L	V	-0.7712
98	Q	V	-1.7915
99	H	V	-2.6366
100	N	V	-3.3997
101	K	V	-3.5888
102	C	V	-2.4384
103	E	V	-2.1958
104	C	V	0.0000
105	R	V	-2.9573
106	P	V	-2.6296
107	K	V	-2.7138
14	V	W	1.4451
15	V	W	0.1569
16	K	W	-1.2340
17	F	W	0.0000
18	M	W	-0.5720
19	D	W	-2.0205
20	V	W	0.0000
21	Y	W	-1.0682
22	Q	W	-1.8759
23	R	W	-2.1399
24	S	W	0.0000
25	Y	W	-0.5916
26	C	W	-0.7070
27	H	W	-1.3011
28	P	W	-1.2124
29	I	W	-0.9574
30	E	W	-1.6603
31	T	W	-0.9308
32	L	W	-0.4248
33	V	W	0.0000
34	D	W	-1.1678
35	I	W	0.0000
36	F	W	0.2012
37	Q	W	-1.4554
38	E	W	-1.1163
39	Y	W	-0.4692
40	P	W	-0.6551
41	D	W	-1.4896
42	E	W	-0.3894
43	I	W	0.8147
44	E	W	-0.9366
45	Y	W	-0.0357
46	I	W	0.4921
47	F	W	0.0000
48	K	W	-0.1254
49	P	W	0.0000
50	S	W	-0.4808
51	C	W	0.0000
52	V	W	0.0000
53	P	W	0.0000
54	L	W	0.0000
55	M	W	-1.2630
56	R	W	-1.0929
57	C	W	-1.1158
58	G	W	-0.3324
59	G	W	-0.4603
60	C	W	-0.7639
61	C	W	-1.4577
62	N	W	-1.2997
63	D	W	-2.8997
64	E	W	-3.0594
65	G	W	-2.6866
66	L	W	-2.7666
67	E	W	-2.6869
68	C	W	-1.2991
69	V	W	-1.1530
70	P	W	-2.1927
71	T	W	-2.3974
72	E	W	-3.6388
73	E	W	-3.5824
74	S	W	-2.2634
75	N	W	-1.5827
76	I	W	0.0579
77	T	W	0.2075
78	M	W	0.0000
79	Q	W	-0.0957
80	I	W	0.0000
81	M	W	0.0000
82	R	W	0.0000
83	I	W	0.0000
84	K	W	-0.8405
85	P	W	-1.3952
86	H	W	-1.4987
87	Q	W	-0.8068
88	G	W	0.0000
89	Q	W	0.0000
90	H	W	0.0000
91	I	W	0.0000
92	G	W	0.0000
93	E	W	0.2867
94	M	W	0.0000
95	S	W	0.0121
96	F	W	0.0000
97	L	W	-0.7069
98	Q	W	-1.7526
99	H	W	-2.6282
100	N	W	-3.3424
101	K	W	-3.4974
102	C	W	-2.4220
103	E	W	-2.3707
104	C	W	0.0000
105	R	W	-3.0591
106	P	W	-2.7157
107	K	W	-2.6919
1	D	L	-2.1817
2	I	L	0.0000
3	Q	L	-2.0383
4	L	L	0.0000
5	T	L	-0.9022
6	Q	L	0.0000
7	S	L	-0.5718
8	P	L	-0.4849
9	S	L	-0.7483
10	S	L	-0.6684
11	L	L	-0.5021
12	S	L	-0.7549
13	A	L	-1.0888
14	S	L	-1.0127
15	V	L	-0.2332
16	G	L	-0.8836
17	D	L	-1.8311
18	R	L	-2.4049
19	V	L	0.0000
20	T	L	-0.6629
21	I	L	0.0000
22	T	L	-0.5885
23	C	L	0.0000
24	S	L	-1.4735
25	A	L	-1.7516
26	S	L	-2.0120
27	Q	L	-2.6924
28	D	L	-2.6995
29	I	L	0.0000
30	S	L	-0.9419
31	N	L	-0.3736
32	Y	L	0.5030
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	-1.0525
38	Q	L	-1.4535
39	K	L	-1.9439
40	P	L	-1.4665
41	G	L	-1.8159
42	K	L	-2.6357
43	A	L	-1.6892
44	P	L	0.0000
45	K	L	-1.7714
46	V	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.7811
50	F	L	1.1741
51	T	L	0.0000
52	S	L	0.1343
53	S	L	0.3547
54	L	L	0.3856
55	H	L	-0.2585
56	S	L	-0.3648
57	G	L	-0.4906
58	V	L	-0.3373
59	P	L	-0.3398
60	S	L	-0.4219
61	R	L	-0.7052
62	F	L	0.0000
63	S	L	-0.3015
64	G	L	0.0000
65	S	L	-0.6705
66	G	L	-1.1635
67	S	L	-1.2262
68	G	L	-1.7220
69	T	L	-2.1385
70	D	L	-2.4909
71	F	L	0.0000
72	T	L	-0.6869
73	L	L	0.0000
74	T	L	-0.6068
75	I	L	0.0000
76	S	L	-1.3434
77	S	L	-1.1993
78	L	L	0.0000
79	Q	L	-1.0109
80	P	L	-1.5359
81	E	L	-1.7991
82	D	L	0.0000
83	F	L	0.0000
84	A	L	0.0000
85	T	L	-0.8111
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	S	L	-0.2822
93	T	L	-0.2975
94	V	L	-0.2369
95	P	L	-0.4634
96	W	L	0.0000
97	T	L	-0.8504
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.5744
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.2266
104	V	L	0.0000
105	E	L	-1.0961
106	I	L	0.0000
107	K	L	-1.5416
108	R	L	-0.8874
109	T	L	0.0850
110	V	L	0.8471
111	A	L	0.4084
112	A	L	0.0140
113	P	L	0.0000
114	S	L	-0.1023
115	V	L	0.0000
116	F	L	0.1040
117	I	L	0.0746
118	F	L	0.0000
119	P	L	-0.5110
120	P	L	0.0000
121	S	L	-1.7916
122	D	L	-3.0367
123	E	L	-2.7549
124	Q	L	0.0000
125	L	L	-2.2578
126	K	L	-2.7829
127	S	L	-1.7152
128	G	L	-1.1726
129	T	L	-0.8453
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	-0.7021
139	F	L	0.0000
140	Y	L	-0.6899
141	P	L	-1.2201
142	R	L	-2.1418
143	E	L	-2.8543
144	A	L	-2.1530
145	K	L	-2.2570
146	V	L	-1.1315
147	Q	L	-0.7166
148	W	L	0.0000
149	K	L	-0.7932
150	V	L	0.0000
151	D	L	-2.0992
152	N	L	-1.7062
153	A	L	-0.4932
154	L	L	0.3147
155	Q	L	-0.3059
156	S	L	-0.4946
157	G	L	-0.9399
158	N	L	-0.9258
159	S	L	-1.1686
160	Q	L	-1.4498
161	E	L	-1.9399
162	S	L	-0.9493
163	V	L	-0.5299
164	T	L	-0.8698
165	E	L	-1.8927
166	Q	L	0.0000
167	D	L	-2.0278
168	S	L	-2.2286
169	K	L	-2.6125
170	D	L	-1.9916
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	-0.6512
179	L	L	0.0000
180	T	L	-0.3548
181	L	L	-0.6012
182	S	L	-1.1331
183	K	L	-1.9334
184	A	L	-1.7171
185	D	L	-2.3050
186	Y	L	0.0000
187	E	L	-3.1665
188	K	L	-3.4565
189	H	L	-2.9755
190	K	L	-3.0304
191	V	L	-1.3443
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.7737
196	V	L	0.0000
197	T	L	-1.1907
198	H	L	0.0000
199	Q	L	-1.4175
200	G	L	-0.3243
201	L	L	-0.2463
202	S	L	-0.4867
203	S	L	-0.4321
204	P	L	-0.4807
205	V	L	0.1035
206	T	L	-0.3659
207	K	L	-0.6325
208	S	L	-0.5165
209	F	L	-0.8991
210	N	L	-1.8639
211	R	L	-2.4808
212	G	L	-2.1148
213	E	L	-2.4665
1	E	H	-2.0173
2	V	H	-1.2396
3	Q	H	-0.9143
4	L	H	0.0000
5	V	H	1.0658
6	E	H	0.0000
7	S	H	-0.3786
8	G	H	-0.8908
9	G	H	-0.6422
10	G	H	-0.2994
11	L	H	-0.1582
12	V	H	0.0000
13	Q	H	-1.7244
14	P	H	-1.9235
15	G	H	-1.6583
16	G	H	-1.3888
17	S	H	-1.6812
18	L	H	-1.4072
19	R	H	-2.3004
20	L	H	0.0000
21	S	H	-0.3825
22	C	H	0.0000
23	A	H	0.0243
24	A	H	0.0000
25	S	H	-1.0747
26	G	H	-1.4859
27	Y	H	-1.1242
28	D	H	-1.4694
29	F	H	0.0000
30	T	H	-0.2602
31	H	H	-0.2757
32	Y	H	-0.0091
33	G	H	0.0000
34	M	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	-0.6199
39	Q	H	-0.9389
40	A	H	-1.2474
41	P	H	-0.9837
42	G	H	-1.4622
43	K	H	-2.3780
44	G	H	-1.6589
45	L	H	0.0000
46	E	H	-1.3140
47	W	H	0.0000
48	V	H	0.0000
49	G	H	0.0000
50	W	H	0.0000
51	I	H	0.0000
52	N	H	0.0000
53	T	H	0.0000
54	Y	H	0.2371
55	T	H	-0.4024
56	G	H	-0.9475
57	E	H	-2.0403
58	P	H	-1.3853
59	T	H	0.0000
60	Y	H	-0.9944
61	A	H	-0.9935
62	A	H	-1.6792
63	D	H	-2.6138
64	F	H	0.0000
65	K	H	-3.1212
66	R	H	-3.3834
67	R	H	-2.5595
68	F	H	0.0000
69	T	H	-1.3456
70	F	H	0.0000
71	S	H	-0.4146
72	L	H	-0.4407
73	D	H	-1.1281
74	T	H	-1.0637
75	S	H	-1.2399
76	K	H	-2.0143
77	S	H	-1.3359
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	0.0000
81	L	H	0.0000
82	Q	H	-1.6123
83	M	H	0.0000
84	N	H	-2.4097
85	S	H	-1.7916
86	L	H	0.0000
87	R	H	-2.6443
88	A	H	-1.8521
89	E	H	-2.2937
90	D	H	0.0000
91	T	H	-0.8151
92	A	H	0.0000
93	V	H	0.2178
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	Y	H	0.0000
100	P	H	0.0000
101	Y	H	0.4694
102	Y	H	0.0000
103	Y	H	1.1327
104	G	H	0.3387
105	T	H	0.1859
106	S	H	0.2241
107	H	H	0.4337
108	W	H	0.0000
109	Y	H	0.0000
110	F	H	0.0000
111	D	H	-0.3825
112	V	H	-0.3373
113	W	H	0.0000
114	G	H	0.0000
115	Q	H	-1.2848
116	G	H	-0.5857
117	T	H	0.0000
118	L	H	0.1560
119	V	H	0.0000
120	T	H	-0.5470
121	V	H	0.0000
122	S	H	-0.8855
123	S	H	-0.7685
124	A	H	-0.4597
125	S	H	-0.5405
126	T	H	-0.6686
127	K	H	-1.0800
128	G	H	-1.3646
129	P	H	-0.6011
130	S	H	-0.3766
131	V	H	0.0000
132	F	H	0.0000
133	P	H	-1.2844
134	L	H	0.0000
135	A	H	-1.2269
136	P	H	0.0000
137	S	H	-0.6238
144	G	H	-0.6362
145	T	H	-0.5046
146	A	H	-0.2582
147	A	H	0.0000
148	L	H	0.0000
149	G	H	0.0000
150	C	H	0.0000
151	L	H	0.0000
152	V	H	0.0000
153	K	H	0.0000
154	D	H	-0.3719
155	Y	H	0.0000
156	F	H	0.0000
157	P	H	0.0000
158	E	H	-0.4321
159	P	H	-0.6915
160	V	H	-0.7392
161	T	H	-0.7171
162	V	H	-0.4473
163	S	H	-0.4300
164	W	H	0.0000
165	N	H	-0.7787
166	S	H	-0.6597
167	G	H	-0.4539
168	A	H	-0.1964
169	L	H	0.0324
170	T	H	-0.1398
171	S	H	-0.1556
172	G	H	-0.1595
173	V	H	0.1746
174	H	H	-0.2510
175	T	H	0.0405
176	F	H	0.0000
177	P	H	-0.2810
178	A	H	0.2167
179	V	H	0.5075
180	L	H	1.1345
181	Q	H	0.2874
182	S	H	-0.1458
183	S	H	-0.1959
184	G	H	0.0613
185	L	H	0.1755
186	Y	H	0.4992
187	S	H	0.0000
188	L	H	0.0000
189	S	H	0.0000
190	S	H	0.0000
191	V	H	0.0000
192	V	H	0.0000
193	T	H	-0.1668
194	V	H	0.0000
195	P	H	-0.5850
196	S	H	-0.5351
197	S	H	-0.5959
198	S	H	-0.5909
199	L	H	-0.8556
200	G	H	-0.9900
201	T	H	-0.8898
202	Q	H	-1.2201
203	T	H	-1.1523
204	Y	H	0.0000
205	I	H	-1.4526
206	C	H	0.0000
207	N	H	-1.5880
208	V	H	0.0000
209	N	H	-2.2313
210	H	H	0.0000
211	K	H	-2.8383
212	P	H	-1.6008
213	S	H	-1.8162
214	N	H	-2.6056
215	T	H	-2.1221
216	K	H	-2.8084
217	V	H	-1.7637
218	D	H	-2.5749
219	K	H	-2.1997
220	K	H	-2.5732
221	V	H	0.0000
222	E	H	-2.8960
223	P	H	-1.9243
224	K	H	-2.4599
1	D	X	-2.1539
2	I	X	0.0000
3	Q	X	-2.0257
4	L	X	0.0000
5	T	X	-0.9042
6	Q	X	0.0000
7	S	X	-0.4747
8	P	X	-0.4949
9	S	X	-0.7706
10	S	X	-0.6778
11	L	X	-0.5351
12	S	X	-0.8035
13	A	X	-1.1745
14	S	X	-1.1268
15	V	X	-0.3189
16	G	X	-0.9527
17	D	X	-2.0738
18	R	X	-2.4435
19	V	X	0.0000
20	T	X	-0.6679
21	I	X	0.0000
22	T	X	-0.5830
23	C	X	0.0000
24	S	X	-1.4655
25	A	X	-1.7200
26	S	X	-1.9615
27	Q	X	-2.5874
28	D	X	-2.6638
29	I	X	0.0000
30	S	X	-0.9560
31	N	X	-0.4737
32	Y	X	0.3986
33	L	X	0.0000
34	N	X	0.0000
35	W	X	0.0000
36	Y	X	0.0000
37	Q	X	-0.9354
38	Q	X	-1.4241
39	K	X	-2.0413
40	P	X	-1.7312
41	G	X	-1.7628
42	K	X	-2.6357
43	A	X	0.0000
44	P	X	0.0000
45	K	X	-1.2854
46	V	X	0.0000
47	L	X	0.0000
48	I	X	0.0000
49	Y	X	0.6521
50	F	X	0.9747
51	T	X	0.0000
52	S	X	0.0322
53	S	X	0.2844
54	L	X	0.3392
55	H	X	-0.1998
56	S	X	-0.3532
57	G	X	-0.4783
58	V	X	-0.2650
59	P	X	-0.3272
60	S	X	-0.4073
61	R	X	-0.7325
62	F	X	0.0000
63	S	X	-0.3100
64	G	X	-0.1639
65	S	X	-0.6977
66	G	X	-1.1429
67	S	X	-1.2574
68	G	X	-1.7126
69	T	X	-2.1129
70	D	X	-2.4778
71	F	X	0.0000
72	T	X	-0.6859
73	L	X	0.0000
74	T	X	-0.6145
75	I	X	0.0000
76	S	X	-1.3963
77	S	X	-1.2624
78	L	X	0.0000
79	Q	X	-1.0164
80	P	X	-1.4932
81	E	X	-1.5616
82	D	X	0.0000
83	F	X	0.0000
84	A	X	0.0000
85	T	X	-0.9075
86	Y	X	0.0000
87	Y	X	0.0000
88	C	X	0.0000
89	Q	X	0.0000
90	Q	X	0.0000
91	Y	X	0.0000
92	S	X	-0.2655
93	T	X	-0.2499
94	V	X	-0.1667
95	P	X	-0.4407
96	W	X	0.0000
97	T	X	-0.8427
98	F	X	0.0000
99	G	X	0.0000
100	Q	X	-1.6233
101	G	X	0.0000
102	T	X	0.0000
103	K	X	-1.3069
104	V	X	0.0000
105	E	X	-1.0718
106	I	X	0.0000
107	K	X	-1.8025
108	R	X	-1.1801
109	T	X	-0.2217
110	V	X	0.1816
111	A	X	-0.1262
112	A	X	-0.1958
113	P	X	0.0000
114	S	X	-0.0953
115	V	X	0.1233
116	F	X	0.1932
117	I	X	0.1291
118	F	X	0.0000
119	P	X	-0.5628
120	P	X	0.0000
121	S	X	-1.6975
122	D	X	-3.1019
123	E	X	-3.0491
124	Q	X	0.0000
125	L	X	-2.4330
126	K	X	-3.0219
127	S	X	-1.8880
128	G	X	-1.3847
129	T	X	-1.3695
130	A	X	0.0000
131	S	X	0.0000
132	V	X	0.0000
133	V	X	0.0000
134	C	X	0.0000
135	L	X	0.0000
136	L	X	0.0000
137	N	X	-0.4846
138	N	X	-1.1502
139	F	X	0.0000
140	Y	X	0.0000
141	P	X	-1.7899
142	R	X	-2.9327
143	E	X	-3.1550
144	A	X	-2.3580
145	K	X	-2.4520
146	V	X	-0.9890
147	Q	X	-0.6823
148	W	X	0.0000
149	K	X	-0.2070
150	V	X	0.0000
151	D	X	-0.9849
152	N	X	-1.1139
153	A	X	-0.1066
154	L	X	0.6636
155	Q	X	-0.2137
156	S	X	-0.4111
157	G	X	-0.9100
158	N	X	-0.8002
159	S	X	-1.0508
160	Q	X	-1.1932
161	E	X	-1.3826
162	S	X	-0.7270
163	V	X	-0.6369
164	T	X	-1.0881
165	E	X	-2.1225
166	Q	X	0.0000
167	D	X	-1.9201
168	S	X	-2.0855
169	K	X	-2.6974
170	D	X	-2.4377
171	S	X	0.0000
172	T	X	0.0000
173	Y	X	0.0000
174	S	X	0.0000
175	L	X	0.0000
176	S	X	0.0000
177	S	X	0.0000
178	T	X	-0.5720
179	L	X	0.0000
180	T	X	-0.3705
181	L	X	-0.7550
182	S	X	-1.5412
183	K	X	-2.6122
184	A	X	-2.2439
185	D	X	-3.3155
186	Y	X	0.0000
187	E	X	-3.4752
188	K	X	-3.6863
189	H	X	-2.5476
190	K	X	-2.0402
191	V	X	-0.4631
192	Y	X	0.0000
193	A	X	0.0000
194	C	X	0.0000
195	E	X	-0.6585
196	V	X	0.0000
197	T	X	-1.2008
198	H	X	0.0000
199	Q	X	-1.7690
200	G	X	-0.5102
201	L	X	-0.2962
202	S	X	-0.4743
203	S	X	-0.4160
204	P	X	-0.5272
205	V	X	0.2946
206	T	X	-0.2775
207	K	X	-0.5765
208	S	X	-0.6633
209	F	X	0.0000
210	N	X	-2.0799
211	R	X	-2.2315
212	G	X	-2.0457
213	E	X	-2.8189
1	E	Y	-2.0349
2	V	Y	-1.2958
3	Q	Y	-1.0084
4	L	Y	0.0000
5	V	Y	1.1514
6	E	Y	0.0000
7	S	Y	-0.3450
8	G	Y	-0.8484
9	G	Y	-0.4327
10	G	Y	-0.2238
11	L	Y	0.0145
12	V	Y	-0.5726
13	Q	Y	-1.5204
14	P	Y	-1.5812
15	G	Y	-1.3569
16	G	Y	-1.0779
17	S	Y	-1.2077
18	L	Y	-1.0742
19	R	Y	-1.8869
20	L	Y	0.0000
21	S	Y	-0.2919
22	C	Y	0.0000
23	A	Y	0.0117
24	A	Y	0.0000
25	S	Y	-1.1270
26	G	Y	-1.5655
27	Y	Y	-1.2730
28	D	Y	-1.7039
29	F	Y	0.0000
30	T	Y	-0.3564
31	H	Y	-0.4129
32	Y	Y	0.0000
33	G	Y	0.0000
34	M	Y	0.0000
35	N	Y	0.0000
36	W	Y	0.0000
37	V	Y	0.0000
38	R	Y	-0.6184
39	Q	Y	-0.9415
40	A	Y	-1.2543
41	P	Y	-0.9777
42	G	Y	-1.4992
43	K	Y	-2.3882
44	G	Y	-1.6801
45	L	Y	0.0000
46	E	Y	-1.2794
47	W	Y	0.0000
48	V	Y	0.0000
49	G	Y	0.0000
50	W	Y	0.0000
51	I	Y	0.0000
52	N	Y	0.0000
53	T	Y	0.0000
54	Y	Y	0.1498
55	T	Y	-0.4425
56	G	Y	-0.9869
57	E	Y	-2.0557
58	P	Y	-1.3807
59	T	Y	-0.9621
60	Y	Y	-1.0250
61	A	Y	-1.0176
62	A	Y	-1.7037
63	D	Y	-2.6318
64	F	Y	0.0000
65	K	Y	-3.1475
66	R	Y	-3.2653
67	R	Y	-2.2440
68	F	Y	0.0000
69	T	Y	-1.1234
70	F	Y	0.0000
71	S	Y	-0.4709
72	L	Y	-0.5828
73	D	Y	-1.1471
74	T	Y	-1.1088
75	S	Y	-1.2405
76	K	Y	-2.0151
77	S	Y	-1.3740
78	T	Y	0.0000
79	A	Y	0.0000
80	Y	Y	0.0000
81	L	Y	0.0000
82	Q	Y	-1.1961
83	M	Y	0.0000
84	N	Y	-1.5237
85	S	Y	-1.3702
86	L	Y	0.0000
87	R	Y	-2.1233
88	A	Y	-1.6262
89	E	Y	-2.1663
90	D	Y	0.0000
91	T	Y	-0.7162
92	A	Y	0.0000
93	V	Y	0.1601
94	Y	Y	0.0000
95	Y	Y	0.0000
96	C	Y	0.0000
97	A	Y	0.0000
98	K	Y	0.0000
99	Y	Y	0.0000
100	P	Y	0.0000
101	Y	Y	0.4109
102	Y	Y	0.0000
103	Y	Y	1.0879
104	G	Y	0.2748
105	T	Y	0.1565
106	S	Y	0.2247
107	H	Y	0.3831
108	W	Y	0.0000
109	Y	Y	0.0000
110	F	Y	0.0000
111	D	Y	-0.2331
112	V	Y	-0.2314
113	W	Y	0.0000
114	G	Y	0.0000
115	Q	Y	-1.2461
116	G	Y	-0.5599
117	T	Y	-0.0247
118	L	Y	0.1087
119	V	Y	0.0000
120	T	Y	-0.3999
121	V	Y	0.0000
122	S	Y	-0.8929
123	S	Y	-0.6967
124	A	Y	-0.4436
125	S	Y	-0.5794
126	T	Y	-0.7749
127	K	Y	-1.2546
128	G	Y	-1.3856
129	P	Y	0.0000
130	S	Y	-0.1933
131	V	Y	0.0000
132	F	Y	-0.5780
133	P	Y	-0.9732
134	L	Y	0.0000
135	A	Y	-1.0923
136	P	Y	0.0000
137	S	Y	-0.6818
144	G	Y	-0.6315
145	T	Y	-0.4869
146	A	Y	-0.2424
147	A	Y	0.0000
148	L	Y	0.0000
149	G	Y	0.0000
150	C	Y	0.0000
151	L	Y	0.0000
152	V	Y	0.0000
153	K	Y	0.0000
154	D	Y	-0.3376
155	Y	Y	0.0000
156	F	Y	0.0000
157	P	Y	0.0000
158	E	Y	-0.4858
159	P	Y	-0.7397
160	V	Y	-0.6682
161	T	Y	-0.5988
162	V	Y	-0.3590
163	S	Y	-0.3737
164	W	Y	0.0000
165	N	Y	-0.8262
166	S	Y	-0.6588
167	G	Y	-0.5787
168	A	Y	-0.2405
169	L	Y	0.0303
170	T	Y	-0.1831
171	S	Y	-0.2015
172	G	Y	-0.2780
173	V	Y	0.1667
174	H	Y	-0.3422
175	T	Y	0.0285
176	F	Y	0.0000
177	P	Y	-0.2390
178	A	Y	0.2901
179	V	Y	0.5972
180	L	Y	1.2412
181	Q	Y	0.3150
182	S	Y	-0.0378
183	S	Y	-0.2111
184	G	Y	0.0204
185	L	Y	0.1731
186	Y	Y	0.4787
187	S	Y	0.0000
188	L	Y	0.0000
189	S	Y	0.0000
190	S	Y	0.0000
191	V	Y	0.0000
192	V	Y	0.0000
193	T	Y	-0.1555
194	V	Y	0.0000
195	P	Y	-0.6072
196	S	Y	-0.5573
197	S	Y	-0.6242
198	S	Y	-0.6693
199	L	Y	-0.8491
200	G	Y	-1.0224
201	T	Y	-0.8318
202	Q	Y	-1.4492
203	T	Y	-1.1945
204	Y	Y	0.0000
205	I	Y	-1.2351
206	C	Y	0.0000
207	N	Y	-1.4691
208	V	Y	0.0000
209	N	Y	-1.8502
210	H	Y	0.0000
211	K	Y	-2.7696
212	P	Y	-1.5967
213	S	Y	-1.8489
214	N	Y	-2.6196
215	T	Y	-2.0337
216	K	Y	-2.6830
217	V	Y	-1.5857
218	D	Y	-2.5448
219	K	Y	-1.9692
220	K	Y	-2.4778
221	V	Y	0.0000
222	E	Y	-2.6278
223	P	Y	-1.7463
224	K	Y	-2.5475

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	-0.6571	3.5969
4.5	-0.7151	3.383
5.0	-0.7847	3.1314
5.5	-0.8527	2.8658
6.0	-0.9052	2.6056
6.5	-0.9319	2.3685
7.0	-0.9321	2.1652
7.5	-0.9145	1.9911
8.0	-0.8873	1.9101
8.5	-0.8527	1.9101
9.0	-0.8099	1.9088