Project name: c20f513c0eb9c3a

Chain sequence(s)	A: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; C: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; B: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; E: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; D: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; G: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; F: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; I: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; H: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE; J: MSSFVPNKEQTRTVLIFCFHLKKTAAESHRMLVEAFGEQVPTVKKCERWFQRFKSGDFDVDDKEHGKPPKRYEDAELQALLDEDDAQTQKQLAEQLEVSQQAVSNRLREMGKIQKVGRWVPHELNERQMERRKNTCEILLSRYKRKSFLHRIVTGDEKWIFFVSPKRKKSYVDPGQPATSTARPNRFGKKTMLCVWWDQSGVIYYELLKRGETVNTARYQQQLINLNRALQRKRPEYQKRQHRVIFLHDNAPSHTARAVRDTLETLNWEVLPHAAYSPDLAPSDYHLFASMGHALAEQRFDSYESVKKWLDEWFAAKDDEFYWRGIHKLPERWEKCVASDGKYLE
Selected Chain(s)	A,C,B,E,D,G,F,I,H,J
Distance of aggregation	5 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.                                                (00:00:21)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (02:21:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c20f513c0eb9c3a/tmp/folded.pdb                (02:21:21)
[INFO]       Main:     Simulation completed successfully.                                          (03:18:08)

• Minimal score value: -2.5671
• Maximal score value: 1.9484
• Average score: -0.5387
• Total score value: -1858.6366

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	1.0348
2	S	A	0.0793
3	S	A	-0.0352
4	F	A	0.3256
5	V	A	0.2457
6	P	A	-0.2415
7	N	A	-1.5867
8	K	A	-2.0875
9	E	A	-1.1801
10	Q	A	-0.3079
11	T	A	0.0000
12	R	A	0.0000
13	T	A	0.0000
14	V	A	0.0000
15	L	A	0.0000
16	I	A	0.0000
17	F	A	0.0000
18	C	A	0.0000
19	F	A	0.2868
20	H	A	0.0000
21	L	A	-0.1166
22	K	A	-1.7780
23	K	A	-0.9418
24	T	A	-0.1811
25	A	A	0.0000
26	A	A	-0.1252
27	E	A	-0.7831
28	S	A	0.0000
29	H	A	-0.4411
30	R	A	-1.8377
31	M	A	-0.3896
32	L	A	0.0000
33	V	A	0.3359
34	E	A	-1.6792
35	A	A	0.0000
36	F	A	0.0000
37	G	A	-0.3582
38	E	A	-1.8724
39	Q	A	-0.5091
40	V	A	0.0000
41	P	A	-0.0347
42	T	A	0.0755
43	V	A	0.2930
44	K	A	-1.0932
45	K	A	-1.2760
46	C	A	0.0000
47	E	A	-2.1599
48	R	A	-2.2710
49	W	A	0.0000
50	F	A	0.0000
51	Q	A	-1.3611
52	R	A	-1.1017
53	F	A	0.0000
54	K	A	-1.7391
55	S	A	-0.6110
56	G	A	-0.6117
57	D	A	-0.6293
58	F	A	-0.1896
59	D	A	-1.4932
60	V	A	1.2905
61	D	A	-1.7718
62	D	A	-2.0090
63	K	A	-0.4442
64	E	A	-0.6213
65	H	A	-0.3084
66	G	A	0.0000
67	K	A	-0.7600
68	P	A	-0.2244
69	P	A	-0.4821
70	K	A	-2.0183
71	R	A	-2.1061
72	Y	A	0.0000
73	E	A	-0.2580
74	D	A	-0.2401
75	A	A	-0.3232
76	E	A	-1.4380
77	L	A	0.0000
78	Q	A	-0.2690
79	A	A	-0.1630
80	L	A	0.1959
81	L	A	0.0000
82	D	A	-2.1227
83	E	A	-2.3892
84	D	A	-1.6792
85	D	A	-0.5586
86	A	A	-0.0808
87	Q	A	-0.1871
88	T	A	-0.1609
89	Q	A	-0.6860
90	K	A	-1.9427
91	Q	A	-1.2670
92	L	A	0.0000
93	A	A	0.0000
94	E	A	-2.2397
95	Q	A	-1.5352
96	L	A	0.0000
97	E	A	-1.9547
98	V	A	-0.0114
99	S	A	-0.0810
100	Q	A	-0.6356
101	Q	A	-0.3104
102	A	A	-0.0241
103	V	A	0.0000
104	S	A	-0.1398
105	N	A	-0.3424
106	R	A	0.0000
107	L	A	0.0000
108	R	A	-2.1804
109	E	A	-2.1336
110	M	A	-0.2391
111	G	A	-0.2710
112	K	A	-0.1273
113	I	A	0.6792
114	Q	A	-0.6997
115	K	A	-0.5035
116	V	A	0.5845
117	G	A	0.0000
118	R	A	-1.0737
119	W	A	0.0177
120	V	A	0.0000
121	P	A	-0.1461
122	H	A	-0.5806
123	E	A	-1.8265
124	L	A	-0.3141
125	N	A	-1.1466
126	E	A	-2.3163
127	R	A	-2.2181
128	Q	A	-0.5156
129	M	A	-0.1391
130	E	A	-1.8117
131	R	A	-1.7143
132	R	A	0.0000
133	K	A	-0.5988
134	N	A	-0.6662
135	T	A	0.0000
136	C	A	0.0000
137	E	A	-1.0200
138	I	A	1.7645
139	L	A	0.0000
140	L	A	0.0000
141	S	A	-0.1590
142	R	A	-0.3800
143	Y	A	-0.0236
144	K	A	-1.9641
145	R	A	-2.4696
146	K	A	-2.0794
147	S	A	-0.4805
148	F	A	0.0000
149	L	A	0.0000
150	H	A	-1.0599
151	R	A	-0.5631
152	I	A	0.0000
153	V	A	0.0000
154	T	A	0.0000
155	G	A	0.0000
156	D	A	-0.3971
157	E	A	-0.5041
158	K	A	-0.3113
159	W	A	0.3431
160	I	A	0.0000
161	F	A	0.5373
162	F	A	0.0000
163	V	A	0.3672
164	S	A	0.0384
165	P	A	-0.5508
166	K	A	-1.9042
167	R	A	-1.4594
168	K	A	-0.9252
169	K	A	-1.2017
170	S	A	0.0000
171	Y	A	0.0000
172	V	A	0.0000
173	D	A	-0.6214
174	P	A	-0.4471
175	G	A	-0.6348
176	Q	A	-0.7851
177	P	A	-0.3740
178	A	A	-0.0462
179	T	A	-0.0406
180	S	A	-0.2110
181	T	A	-0.0212
182	A	A	-0.4375
183	R	A	-1.3761
184	P	A	-0.6754
185	N	A	-1.6590
186	R	A	-1.7241
187	F	A	1.5873
188	G	A	-0.1618
189	K	A	-1.7239
190	K	A	-0.6636
191	T	A	0.0000
192	M	A	0.0000
193	L	A	0.0000
194	C	A	0.0000
195	V	A	0.0000
196	W	A	0.0000
197	W	A	0.0000
198	D	A	0.0000
199	Q	A	-0.1045
200	S	A	-0.1810
201	G	A	0.0000
202	V	A	0.2217
203	I	A	0.0000
204	Y	A	0.3032
205	Y	A	0.2059
206	E	A	-0.2372
207	L	A	0.0000
208	L	A	0.0000
209	K	A	-2.0439
210	R	A	-2.2480
211	G	A	-0.8810
212	E	A	-0.4838
213	T	A	-0.1045
214	V	A	-0.0748
215	N	A	-1.2471
216	T	A	-0.2600
217	A	A	-0.0507
218	R	A	-0.5397
219	Y	A	0.0000
220	Q	A	-0.4969
221	Q	A	-1.0575
222	Q	A	0.0000
223	L	A	0.0000
224	I	A	0.3376
225	N	A	-0.2489
226	L	A	0.0000
227	N	A	-0.3787
228	R	A	-1.2675
229	A	A	-0.2232
230	L	A	0.0000
231	Q	A	-0.6631
232	R	A	-2.0796
233	K	A	-1.4605
234	R	A	-0.4277
235	P	A	-0.5527
236	E	A	-0.7822
237	Y	A	0.0000
238	Q	A	-1.5607
239	K	A	-2.2648
240	R	A	-2.3827
241	Q	A	-1.6473
242	H	A	-1.0663
243	R	A	-1.5434
244	V	A	0.0000
245	I	A	0.0000
246	F	A	0.0000
247	L	A	0.0000
248	H	A	0.0000
249	D	A	-0.5215
250	N	A	-0.8233
251	A	A	-0.1664
252	P	A	-0.2562
253	S	A	-0.0768
254	H	A	0.0000
255	T	A	-0.0391
256	A	A	-0.3359
257	R	A	-2.0248
258	A	A	-0.3224
259	V	A	0.0000
260	R	A	-2.3579
261	D	A	-2.1287
262	T	A	-0.3387
263	L	A	0.0000
264	E	A	-1.9752
265	T	A	-0.3628
266	L	A	-0.0106
267	N	A	-1.4331
268	W	A	0.0000
269	E	A	-0.2234
270	V	A	0.8288
271	L	A	0.0000
272	P	A	-0.0849
273	H	A	0.0000
274	A	A	0.0000
275	A	A	0.2185
276	Y	A	1.0246
277	S	A	0.0000
278	P	A	-0.0859
279	D	A	-0.2179
280	L	A	0.0000
281	A	A	0.0000
282	P	A	0.0000
283	S	A	0.0000
284	D	A	-0.8940
285	Y	A	-0.0363
286	H	A	0.0000
287	L	A	0.0000
288	F	A	0.0000
289	A	A	0.0190
290	S	A	-0.0382
291	M	A	0.0000
292	G	A	-0.4072
293	H	A	-1.0278
294	A	A	-0.1632
295	L	A	0.0000
296	A	A	-0.2645
297	E	A	-1.5822
298	Q	A	-1.0003
299	R	A	-1.8452
300	F	A	0.0000
301	D	A	-1.7993
302	S	A	-0.3345
303	Y	A	-0.0765
304	E	A	-1.7805
305	S	A	-0.3946
306	V	A	0.0000
307	K	A	-1.0108
308	K	A	-1.8006
309	W	A	-0.1608
310	L	A	0.0000
311	D	A	-1.9192
312	E	A	-2.0937
313	W	A	-0.2182
314	F	A	0.0000
315	A	A	0.0693
316	A	A	-0.0088
317	K	A	-0.7448
318	D	A	-2.1986
319	D	A	-2.3823
320	E	A	-1.6508
321	F	A	-0.0234
322	Y	A	0.0000
323	W	A	0.0537
324	R	A	-1.4600
325	G	A	0.0000
326	I	A	0.0000
327	H	A	-0.4504
328	K	A	-0.6840
329	L	A	0.0000
330	P	A	0.0000
331	E	A	-1.8585
332	R	A	-0.6379
333	W	A	0.0000
334	E	A	-1.7827
335	K	A	-1.2234
336	C	A	0.0000
337	V	A	0.3686
338	A	A	0.0384
339	S	A	0.0000
340	D	A	-1.7894
341	G	A	0.0000
342	K	A	-1.4832
343	Y	A	0.0486
344	L	A	0.7402
345	E	A	-1.6040
1	M	B	1.0160
2	S	B	-0.0391
3	S	B	-0.1412
4	F	B	0.2914
5	V	B	0.0000
6	P	B	-0.1604
7	N	B	-0.6396
8	K	B	-0.6793
9	E	B	-0.3984
10	Q	B	-0.2698
11	T	B	0.0000
12	R	B	-0.2380
13	T	B	0.0000
14	V	B	0.0000
15	L	B	0.0000
16	I	B	0.0000
17	F	B	0.0000
18	C	B	0.0000
19	F	B	0.1992
20	H	B	0.0000
21	L	B	-0.1018
22	K	B	-1.7814
23	K	B	-0.9730
24	T	B	-0.1865
25	A	B	0.0000
26	A	B	-0.1114
27	E	B	-0.7016
28	S	B	0.0000
29	H	B	-0.4733
30	R	B	-1.8442
31	M	B	-0.3949
32	L	B	0.0000
33	V	B	0.0590
34	E	B	-1.7301
35	A	B	0.0000
36	F	B	0.0000
37	G	B	-0.4025
38	E	B	-1.8918
39	Q	B	-0.5714
40	V	B	0.1206
41	P	B	-0.0209
42	T	B	0.0247
43	V	B	0.2281
44	K	B	-1.7554
45	K	B	-1.3247
46	C	B	0.0000
47	E	B	-1.3341
48	R	B	-1.8073
49	W	B	-0.2677
50	F	B	0.0000
51	Q	B	-1.4091
52	R	B	-1.3489
53	F	B	0.0000
54	K	B	-1.7392
55	S	B	-0.5724
56	G	B	-0.6194
57	D	B	-1.7960
58	F	B	-0.4002
59	D	B	-1.4802
60	V	B	1.1469
61	D	B	-1.7261
62	D	B	-2.0219
63	K	B	-1.1385
64	E	B	-1.6344
65	H	B	-1.6571
66	G	B	-0.8587
67	K	B	-1.7442
68	P	B	-0.4359
69	P	B	-0.5600
70	K	B	-2.0532
71	R	B	-2.1302
72	Y	B	0.0000
73	E	B	-1.4540
74	D	B	-1.1458
75	A	B	-0.4018
76	E	B	-1.3628
77	L	B	0.0000
78	Q	B	-0.3387
79	A	B	-0.1757
80	L	B	0.1989
81	L	B	0.0000
82	D	B	-2.1237
83	E	B	-2.3890
84	D	B	-1.6724
85	D	B	-0.5570
86	A	B	-0.0808
87	Q	B	-0.1851
88	T	B	-0.1519
89	Q	B	-0.6456
90	K	B	-1.9560
91	Q	B	-1.3777
92	L	B	0.0000
93	A	B	0.0000
94	E	B	-2.2424
95	Q	B	-1.5356
96	L	B	0.0000
97	E	B	-1.9839
98	V	B	-0.1531
99	S	B	-0.1583
100	Q	B	-0.8838
101	Q	B	-0.2820
102	A	B	-0.0180
103	V	B	0.0000
104	S	B	0.0000
105	N	B	-0.2192
106	R	B	-0.4191
107	L	B	0.0000
108	R	B	-2.1806
109	E	B	-2.1464
110	M	B	-0.1971
111	G	B	-0.2334
112	K	B	0.0000
113	I	B	0.4689
114	Q	B	-0.8742
115	K	B	-0.7043
116	V	B	0.6196
117	G	B	0.0000
118	R	B	-0.9884
119	W	B	0.2409
120	V	B	0.2451
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11	T	J	0.0000
12	R	J	-0.2355
13	T	J	0.0000
14	V	J	0.0000
15	L	J	0.0000
16	I	J	0.0000
17	F	J	0.0000
18	C	J	0.0000
19	F	J	0.1961
20	H	J	0.0000
21	L	J	-0.0866
22	K	J	-1.7632
23	K	J	-0.8925
24	T	J	-0.1718
25	A	J	0.0000
26	A	J	-0.1103
27	E	J	-0.6875
28	S	J	0.0000
29	H	J	-0.4801
30	R	J	-1.8464
31	M	J	-0.3995
32	L	J	0.0000
33	V	J	0.3462
34	E	J	-1.6771
35	A	J	0.0000
36	F	J	0.0000
37	G	J	-0.3803
38	E	J	-1.8932
39	Q	J	-0.5624
40	V	J	0.1230
41	P	J	-0.0165
42	T	J	0.0455
43	V	J	0.4202
44	K	J	-1.2534
45	K	J	-1.1482
46	C	J	0.0000
47	E	J	-0.5944
48	R	J	-0.8830
49	W	J	-0.1053
50	F	J	0.0000
51	Q	J	-0.3760
52	R	J	-0.8768
53	F	J	0.0000
54	K	J	-1.7391
55	S	J	-0.5972
56	G	J	-0.7416
57	D	J	-1.7309
58	F	J	-0.3206
59	D	J	-1.5125
60	V	J	1.2222
61	D	J	-1.6044
62	D	J	-2.5671
63	K	J	-1.0916
64	E	J	-0.5963
65	H	J	-0.3674
66	G	J	-0.2225
67	K	J	-1.7851
68	P	J	-0.4540
69	P	J	-0.1606
70	K	J	-0.9315
71	R	J	-1.0717
72	Y	J	0.0000
73	E	J	-0.8374
74	D	J	-1.3894
75	A	J	-0.4666
76	E	J	-1.3486
77	L	J	0.0000
78	Q	J	-0.3456
79	A	J	-0.1714
80	L	J	0.2182
81	L	J	0.0000
82	D	J	-2.1220
83	E	J	-2.3473
84	D	J	-1.4564
85	D	J	-0.5270
86	A	J	-0.0831
87	Q	J	-0.1847
88	T	J	-0.1516
89	Q	J	-0.6296
90	K	J	-1.6424
91	Q	J	-1.1643
92	L	J	0.0000
93	A	J	0.0000
94	E	J	-2.2417
95	Q	J	-1.5041
96	L	J	-0.3883
97	E	J	-1.9477
98	V	J	-0.1340
99	S	J	-0.1750
100	Q	J	-1.1223
101	Q	J	-1.3711
102	A	J	-0.2149
103	V	J	0.0000
104	S	J	-0.3494
105	N	J	-0.7668
106	R	J	0.0000
107	L	J	0.0000
108	R	J	-2.1813
109	E	J	-2.1214
110	M	J	-0.1706
111	G	J	-0.2826
112	K	J	-0.0949
113	I	J	0.8376
114	Q	J	-0.7807
115	K	J	-0.7125
116	V	J	0.5312
117	G	J	0.0000
118	R	J	-1.7871
119	W	J	0.0077
120	V	J	0.0000
121	P	J	-0.0866
122	H	J	-0.5726
123	E	J	-1.8611
124	L	J	0.0000
125	N	J	-1.1133
126	E	J	-2.3041
127	R	J	-2.2106
128	Q	J	-0.4608
129	M	J	-0.0388
130	E	J	-1.7204
131	R	J	-2.1032
132	R	J	0.0000
133	K	J	-0.5225
134	N	J	-0.8465
135	T	J	-0.1292
136	C	J	0.0000
137	E	J	-1.0468
138	I	J	1.7630
139	L	J	0.0000
140	L	J	0.1801
141	S	J	-0.1065
142	R	J	-0.3374
143	Y	J	-0.0007
144	K	J	-1.9640
145	R	J	-2.4681
146	K	J	-2.0779
147	S	J	-0.4804
148	F	J	0.0000
149	L	J	0.0000
150	H	J	-1.0277
151	R	J	-0.5479
152	I	J	0.0000
153	V	J	0.0000
154	T	J	0.0000
155	G	J	0.0000
156	D	J	-0.3360
157	E	J	-0.4343
158	K	J	-0.3159
159	W	J	0.2637
160	I	J	0.0000
161	F	J	0.8818
162	F	J	0.0000
163	V	J	0.5931
164	S	J	0.0874
165	P	J	-0.4929
166	K	J	-1.7880
167	R	J	-1.2028
168	K	J	-0.9004
169	K	J	-1.2674
170	S	J	0.0000
171	Y	J	0.0000
172	V	J	0.0000
173	D	J	-0.4760
174	P	J	-0.4204
175	G	J	-0.6417
176	Q	J	-0.8233
177	P	J	-0.3821
178	A	J	0.0000
179	T	J	-0.0407
180	S	J	-0.1896
181	T	J	-0.0208
182	A	J	-0.5179
183	R	J	-1.7167
184	P	J	-0.7569
185	N	J	-1.6654
186	R	J	-1.7217
187	F	J	1.5811
188	G	J	-0.1302
189	K	J	-1.4441
190	K	J	-0.5929
191	T	J	0.0000
192	M	J	0.0000
193	L	J	0.0000
194	C	J	0.0000
195	V	J	0.0000
196	W	J	0.0000
197	W	J	0.0000
198	D	J	0.0000
199	Q	J	-0.1258
200	S	J	-0.1957
201	G	J	0.0000
202	V	J	0.2276
203	I	J	0.0000
204	Y	J	0.3009
205	Y	J	0.2020
206	E	J	-0.2243
207	L	J	0.0000
208	L	J	0.0000
209	K	J	-1.8839
210	R	J	-2.2184
211	G	J	-0.9031
212	E	J	-0.5977
213	T	J	-0.1210
214	V	J	-0.0653
215	N	J	-1.2450
216	T	J	-0.2604
217	A	J	-0.0497
218	R	J	-0.5368
219	Y	J	0.0000
220	Q	J	-0.4699
221	Q	J	-0.9516
222	Q	J	0.0000
223	L	J	0.0000
224	I	J	0.6882
225	N	J	-0.0842
226	L	J	0.0000
227	N	J	-0.4106
228	R	J	-1.3245
229	A	J	-0.2332
230	L	J	0.0000
231	Q	J	-0.8087
232	R	J	-2.1510
233	K	J	-1.7092
234	R	J	-0.5004
235	P	J	-0.5544
236	E	J	-0.7598
237	Y	J	0.0000
238	Q	J	-1.5777
239	K	J	-2.2645
240	R	J	-2.3812
241	Q	J	-1.6395
242	H	J	-1.0231
243	R	J	-1.4859
244	V	J	0.0000
245	I	J	0.0000
246	F	J	0.0000
247	L	J	0.0000
248	H	J	0.0000
249	D	J	-0.4709
250	N	J	-0.7384
251	A	J	-0.1539
252	P	J	-0.2564
253	S	J	-0.0770
254	H	J	0.0000
255	T	J	-0.0383
256	A	J	-0.3377
257	R	J	-2.0243
258	A	J	-0.3218
259	V	J	0.0000
260	R	J	-2.3582
261	D	J	-2.3112
262	T	J	-0.3387
263	L	J	0.0000
264	E	J	-2.1537
265	T	J	-0.3717
266	L	J	-0.0526
267	N	J	-1.4401
268	W	J	0.0000
269	E	J	-0.2285
270	V	J	0.8323
271	L	J	0.0000
272	P	J	-0.1432
273	H	J	-0.1221
274	A	J	0.0000
275	A	J	0.1730
276	Y	J	0.8269
277	S	J	0.0000
278	P	J	-0.0908
279	D	J	-0.2198
280	L	J	0.0000
281	A	J	0.0000
282	P	J	0.0000
283	S	J	0.0000
284	D	J	-0.9040
285	Y	J	-0.0390
286	H	J	0.0000
287	L	J	0.0000
288	F	J	0.0000
289	A	J	0.0187
290	S	J	-0.0370
291	M	J	0.0000
292	G	J	-0.4055
293	H	J	-1.0275
294	A	J	-0.1626
295	L	J	0.0000
296	A	J	-0.2029
297	E	J	-1.2513
298	Q	J	-0.9303
299	R	J	-1.8165
300	F	J	0.0000
301	D	J	-1.7999
302	S	J	-0.3481
303	Y	J	-0.1374
304	E	J	-1.7902
305	S	J	-0.5581
306	V	J	0.0000
307	K	J	-1.0436
308	K	J	-1.8118
309	W	J	-0.1609
310	L	J	0.0000
311	D	J	-2.1272
312	E	J	-2.1310
313	W	J	-0.2225
314	F	J	0.0000
315	A	J	0.0693
316	A	J	-0.0098
317	K	J	-0.7500
318	D	J	-2.1974
319	D	J	-2.4540
320	E	J	-2.0630
321	F	J	-0.0887
322	Y	J	0.0000
323	W	J	-0.1606
324	R	J	-1.7709
325	G	J	0.0000
326	I	J	0.0000
327	H	J	-0.2644
328	K	J	-0.7549
329	L	J	0.0000
330	P	J	0.0000
331	E	J	-1.8746
332	R	J	-0.7107
333	W	J	0.0000
334	E	J	-1.9638
335	K	J	-1.1382
336	C	J	0.0000
337	V	J	0.2413
338	A	J	0.0267
339	S	J	0.0000
340	D	J	-1.7894
341	G	J	0.0000
342	K	J	-1.2653
343	Y	J	0.1777
344	L	J	1.3520
345	E	J	-0.8925

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	-0.5804	4.0714
4.5	-0.617	4.0714
5.0	-0.6631	4.0714
5.5	-0.7095	4.0714
6.0	-0.7461	4.0714
6.5	-0.7662	4.0714
7.0	-0.7692	4.0714
7.5	-0.7599	4.0714
8.0	-0.7437	4.0714
8.5	-0.7229	4.0714
9.0	-0.6977	4.0714