Project name: 74c32a3c6d0cd15 [mutate: VA5H]

Chain sequence(s)	H: QVQLVQSGAEVKKPGASVKVSCQASGYRFSNFVIHWVRQAPGQRFEWMGWINPYNGNKEFSAKFQDRVTFTADTSANTAYMELRSLRSADTAVYYCARVGPYSWDDSPQDNYYMDVWGKGTTVIVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKAEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK; K: QVQLVQSGAEVKKPGASVKVSCQASGYRFSNFVIHWVRQAPGQRFEWMGWINPYNGNKEFSAKFQDRVTFTADTSANTAYMELRSLRSADTAVYYCARVGPYSWDDSPQDNYYMDVWGKGTTVIVSSASTKGPSVFPLAPSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKAEPKSCDKCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS
Selected Chain(s)	H,K
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	VA5H
Energy difference between WT (input) and mutated protein (by FoldX)	0.170505 kcal/mol

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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:04:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ccdc4db303645de/tmp/folded.pdb                (00:04:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:40)

• Minimal score value: -4.2847
• Maximal score value: 2.4092
• Average score: -0.7804
• Total score value: -703.1192

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	H	-1.4961
2	V	H	-1.0569
3	Q	H	-1.4628
4	L	H	0.0000
5	A	H	-1.0210	mutated: VA5H
6	Q	H	-0.8011
7	S	H	-1.0832
8	G	H	-0.8316
9	A	H	-0.4712
10	E	H	-0.9162
11	V	H	0.1558
12	K	H	-1.2890
13	K	H	-2.3022
14	P	H	-2.2431
15	G	H	-1.9437
16	A	H	-1.4847
17	S	H	-1.8003
18	V	H	0.0000
19	K	H	-2.1992
20	V	H	0.0000
21	S	H	-0.7204
22	C	H	0.0000
23	Q	H	-1.4536
24	A	H	0.0000
25	S	H	-1.5102
26	G	H	-1.4457
27	Y	H	-1.5695
28	R	H	-2.3441
29	F	H	0.0000
30	S	H	-1.1227
31	N	H	-1.4479
32	F	H	-0.5093
33	V	H	0.0000
34	I	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-0.9074
40	A	H	-0.9849
41	P	H	-1.0712
42	G	H	-1.5394
43	Q	H	-2.3362
44	R	H	-2.2577
45	F	H	-0.4834
46	E	H	-0.5982
47	W	H	0.0578
48	M	H	0.0000
49	G	H	0.0000
50	W	H	-0.7013
51	I	H	0.0000
52	N	H	-1.2030
52A	P	H	-0.9332
53	Y	H	-0.0284
54	N	H	-1.3176
55	G	H	-1.4901
56	N	H	-2.3098
57	K	H	-2.2559
58	E	H	-1.9438
59	F	H	-1.3488
60	S	H	-1.1720
61	A	H	-1.5286
62	K	H	-2.2966
63	F	H	0.0000
64	Q	H	-2.6575
65	D	H	-2.9332
66	R	H	-2.2980
67	V	H	0.0000
68	T	H	-1.1782
69	F	H	0.0000
70	T	H	-0.5774
71	A	H	-0.7953
72	D	H	-1.0915
73	T	H	-0.9067
74	S	H	-0.6706
75	A	H	-0.7815
76	N	H	-1.4026
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.5534
80	M	H	0.0000
81	E	H	-1.7115
82	L	H	0.0000
82A	R	H	-2.5052
82B	S	H	-1.7463
82C	L	H	0.0000
83	R	H	-2.6930
84	S	H	-1.5166
85	A	H	-0.6392
86	D	H	0.0000
87	T	H	-0.2359
88	A	H	0.0000
89	V	H	0.1317
90	Y	H	0.0000
91	Y	H	-0.0003
92	C	H	0.0000
93	A	H	0.0000
94	R	H	0.0000
95	V	H	0.0000
96	G	H	0.0000
97	P	H	-0.1006
98	Y	H	-0.1914
99	S	H	-0.5127
100	W	H	-0.0927
100A	D	H	-2.1565
100B	D	H	-2.8153
100C	S	H	-2.0554
100D	P	H	-1.8520
100E	Q	H	-2.0716
100F	D	H	-2.7676
100G	N	H	0.0000
100H	Y	H	-0.0334
100I	Y	H	0.8840
100J	M	H	0.8812
101	D	H	0.2511
102	V	H	0.4385
103	W	H	0.1307
104	G	H	-0.8599
105	K	H	-1.5671
106	G	H	-0.7709
107	T	H	0.0000
108	T	H	-0.2373
109	V	H	0.0000
110	I	H	-0.2822
111	V	H	0.0000
112	S	H	-1.1245
113	S	H	-1.1177
114	A	H	-0.7526
115	S	H	-0.6867
116	T	H	-0.8237
117	K	H	-1.4811
118	G	H	-1.5006
119	P	H	-0.6123
120	S	H	0.0917
121	V	H	0.0000
122	F	H	1.7206
123	P	H	0.2756
124	L	H	0.5489
125	A	H	-0.7118
126	P	H	-1.0183
127	S	H	-1.3617
128	S	H	-1.3788
129	K	H	-2.0265
130	S	H	-1.3713
133	T	H	-1.0850
134	S	H	-0.8885
135	G	H	-0.8651
136	G	H	-0.8825
137	T	H	-0.5732
138	A	H	-0.5374
139	A	H	0.1278
140	L	H	0.0000
141	G	H	0.0000
142	C	H	0.0000
143	L	H	0.9253
144	V	H	0.0000
145	K	H	0.0200
146	D	H	-0.5364
147	Y	H	0.0000
148	F	H	0.0000
149	P	H	-0.5091
150	E	H	-0.8941
151	P	H	-0.8807
152	V	H	-0.6686
153	T	H	-0.5009
154	V	H	-0.0775
156	S	H	-0.2904
157	W	H	0.0000
162	N	H	-0.6809
163	S	H	-0.5740
164	G	H	-0.5725
165	A	H	-0.2528
166	L	H	-0.0310
167	T	H	-0.3058
168	S	H	-0.3835
169	G	H	-0.4750
171	V	H	0.0126
172	H	H	-0.4074
173	T	H	0.2875
174	F	H	1.0438
175	P	H	0.7229
176	A	H	1.2066
177	V	H	2.4092
178	L	H	1.9563
179	Q	H	0.6471
180	S	H	0.0921
182	S	H	-0.2043
183	G	H	0.1933
184	L	H	0.2207
185	Y	H	0.8874
186	S	H	0.7673
187	L	H	0.0000
188	S	H	0.7072
189	S	H	0.0000
190	V	H	0.4671
191	V	H	0.0000
192	T	H	-0.2000
193	V	H	0.0000
194	P	H	-0.4819
195	S	H	-0.6275
196	S	H	-0.5130
197	S	H	-0.6272
198	L	H	-0.7791
199	G	H	-1.0074
200	T	H	-0.7945
203	Q	H	-1.3929
205	T	H	-1.1938
206	Y	H	0.0000
207	I	H	-1.1851
208	C	H	0.0000
209	N	H	-1.1346
210	V	H	0.0000
211	N	H	-1.5617
212	H	H	0.0000
213	K	H	-2.7757
214	P	H	-1.7502
215	S	H	-1.9556
216	N	H	-2.6128
217	T	H	-2.0791
218	K	H	-2.3776
219	V	H	-1.0372
220	D	H	-1.6781
221	K	H	-1.5415
222	K	H	-2.3108
225	A	H	0.0000
226	E	H	-2.9823
227	P	H	-2.0347
228	K	H	-2.4432
229	S	H	-1.9365
230	C	H	-1.3031
232	D	H	-2.9266
235	K	H	-3.1314
236	T	H	-2.2343
237	H	H	-2.3612
238	T	H	-1.3542
239	C	H	-0.2693
240	P	H	-0.3845
241	P	H	-0.0164
242	C	H	0.4033
243	P	H	-0.1629
244	A	H	-0.9391
245	P	H	-1.0917
246	E	H	-1.3613
247	L	H	1.3048
248	L	H	1.5604
249	G	H	0.2255
250	G	H	-0.2264
251	P	H	0.0000
252	S	H	0.1160
253	V	H	0.0000
254	F	H	1.3016
255	L	H	1.0691
256	F	H	1.2428
257	P	H	-0.0691
258	P	H	0.0000
259	K	H	-2.1984
260	P	H	-1.2898
261	K	H	-0.9938
262	D	H	0.0000
263	T	H	0.0000
264	L	H	-0.2955
265	M	H	0.3789
266	I	H	1.3198
267	S	H	-0.0979
268	R	H	-1.5824
269	T	H	-0.7988
270	P	H	0.0000
271	E	H	-1.2110
272	V	H	0.0000
273	T	H	0.5309
274	C	H	0.0000
275	V	H	0.0000
276	V	H	0.0000
277	V	H	-0.7890
278	D	H	-1.2958
279	V	H	0.0000
280	S	H	-1.7954
281	H	H	-2.0945
282	E	H	-2.8788
283	D	H	-2.4169
284	P	H	-2.3778
285	E	H	-2.9635
286	V	H	-1.8737
287	K	H	-2.1105
288	F	H	-1.1371
289	N	H	-1.2030
290	W	H	0.0000
291	Y	H	-1.2977
292	V	H	0.0000
295	D	H	-2.3781
296	G	H	-1.0927
299	V	H	0.2233
300	E	H	-1.5066
301	V	H	-0.9334
302	H	H	-2.0380
303	N	H	-2.2034
304	A	H	-1.6658
305	K	H	-2.4950
306	T	H	-2.0797
307	K	H	-2.9021
308	P	H	-2.6652
309	R	H	-4.0779
310	E	H	-4.2847
311	E	H	-3.4255
312	Q	H	-1.8392
313	Y	H	0.3347
314	N	H	-0.6912
317	S	H	-0.9140
318	T	H	0.0000
319	Y	H	0.0000
320	R	H	-3.1919
321	V	H	0.0000
322	V	H	-1.3759
323	S	H	0.0000
324	V	H	-0.8292
325	L	H	0.0000
326	T	H	-0.6825
327	V	H	0.0000
328	L	H	0.2745
329	H	H	-0.4158
330	Q	H	-1.4503
331	D	H	-1.5180
332	W	H	0.0000
333	L	H	-1.1183
334	N	H	-2.0708
335	G	H	-1.9890
336	K	H	-2.0940
337	E	H	-2.3720
338	Y	H	0.0000
339	K	H	-1.6092
340	C	H	0.0000
341	K	H	-1.3997
342	V	H	0.0000
343	S	H	-1.2966
344	N	H	0.0000
345	K	H	-2.4830
346	A	H	-1.5658
347	L	H	-0.5261
348	P	H	-0.6128
349	A	H	-0.4621
350	P	H	-0.6255
351	I	H	-0.3722
352	E	H	-1.3859
353	K	H	-0.9441
354	T	H	-0.9220
355	I	H	-0.2079
357	S	H	-1.1024
358	K	H	-1.2643
359	A	H	-1.0196
360	K	H	-2.2423
361	G	H	-1.8144
363	Q	H	-1.8399
364	P	H	-1.7545
365	R	H	-1.9233
366	E	H	-2.4626
367	P	H	0.0000
368	Q	H	-1.2404
369	V	H	0.0000
370	Y	H	0.0000
371	T	H	0.0000
372	L	H	0.0000
373	P	H	-0.4271
374	P	H	-0.9525
375	S	H	-1.5299
376	R	H	-2.6795
377	D	H	-2.7709
378	E	H	0.0000
381	L	H	-1.8023
382	T	H	-1.5701
383	K	H	-2.1767
384	N	H	-2.7362
385	Q	H	-2.9169
386	V	H	0.0000
387	S	H	0.0000
388	L	H	0.0000
389	T	H	0.0000
390	C	H	0.0000
391	L	H	0.0000
392	V	H	0.0000
393	K	H	-0.5057
394	G	H	-0.9889
395	F	H	0.0000
396	Y	H	-0.9085
397	P	H	-1.1626
398	S	H	-0.2908
399	D	H	-1.1131
400	I	H	-0.6016
401	A	H	-0.4158
402	V	H	-0.2071
405	E	H	-0.9163
406	W	H	0.0000
407	E	H	-1.5040
408	S	H	0.0000
410	N	H	-1.7901
411	G	H	-1.8533
414	Q	H	-2.2875
415	P	H	-1.9759
416	E	H	-1.9800
417	N	H	-2.3571
418	N	H	-2.1031
419	Y	H	-1.2989
420	K	H	-1.0885
421	T	H	-0.3375
422	T	H	0.0000
423	P	H	-0.1557
424	P	H	0.0473
425	V	H	0.0000
426	L	H	0.7100
427	D	H	-0.5754
428	S	H	-1.1592
430	D	H	-1.8313
433	G	H	-0.8119
434	S	H	0.0000
435	F	H	0.1495
436	F	H	0.0000
437	L	H	0.0000
438	Y	H	0.0000
439	S	H	0.0000
440	K	H	0.0000
441	L	H	0.0000
442	T	H	-1.3258
443	V	H	0.0000
444	D	H	-3.0360
445	K	H	-2.7429
446	S	H	-2.2334
447	R	H	-2.0071
448	W	H	0.0000
449	Q	H	-2.3887
450	Q	H	-2.2785
451	G	H	-1.4156
452	N	H	-0.6504
453	V	H	0.7538
454	F	H	0.0000
455	S	H	-0.6265
456	C	H	0.0000
457	S	H	0.0000
458	V	H	0.0000
459	M	H	0.0000
460	H	H	0.0000
461	E	H	-1.3000
462	A	H	-1.6025
463	L	H	-1.6042
464	H	H	-1.9118
465	N	H	-1.8424
466	H	H	-1.4325
467	Y	H	-0.6369
468	T	H	-0.8292
469	Q	H	-1.1305
470	K	H	-1.0524
471	S	H	-0.3765
472	L	H	0.0000
473	S	H	0.0753
474	L	H	-0.5072
475	S	H	-0.7220
476	P	H	-0.9662
477	G	H	-1.6386
478	K	H	-2.4781
1	Q	K	-1.2638
2	V	K	-0.5902
3	Q	K	-0.8393
4	L	K	0.0000
5	V	K	0.0468
6	Q	K	-0.4226
7	S	K	-0.6702
8	G	K	-0.5043
9	A	K	-0.0746
10	E	K	-0.1734
11	V	K	0.3295
12	K	K	-1.1892
13	K	K	-2.2692
14	P	K	-2.1345
15	G	K	-1.9343
16	A	K	-1.5830
17	S	K	-1.9240
18	V	K	0.0000
19	K	K	-1.9454
20	V	K	0.0000
21	S	K	-0.4880
22	C	K	0.0000
23	Q	K	-0.9643
24	A	K	0.0000
25	S	K	-1.0751
26	G	K	-1.1849
27	Y	K	-1.3837
28	R	K	-2.2409
29	F	K	0.0000
30	S	K	-1.1114
31	N	K	-1.4213
32	F	K	-0.3573
33	V	K	0.0000
34	I	K	0.0000
35	H	K	0.0000
36	W	K	0.0000
37	V	K	0.0000
38	R	K	0.0000
39	Q	K	-0.5958
40	A	K	-0.7396
41	P	K	-0.8617
42	G	K	-1.2275
43	Q	K	-1.6946
44	R	K	-1.8762
45	F	K	-0.1554
46	E	K	-0.2933
47	W	K	0.2709
48	M	K	0.0000
49	G	K	0.0000
50	W	K	0.0000
51	I	K	0.0000
52	N	K	-1.2343
52A	P	K	0.0000
53	Y	K	0.0141
54	N	K	-1.4991
55	G	K	-1.5851
56	N	K	-2.3392
57	K	K	-2.3264
58	E	K	-1.8090
59	F	K	-1.1638
60	S	K	0.0000
61	A	K	-1.4958
62	K	K	-2.2734
63	F	K	0.0000
64	Q	K	-2.6495
65	D	K	-3.0526
66	R	K	-2.5076
67	V	K	0.0000
68	T	K	-1.1813
69	F	K	0.0000
70	T	K	-0.5092
71	A	K	-0.4680
72	D	K	-1.1165
73	T	K	-0.7493
74	S	K	-0.6334
75	A	K	-0.7693
76	N	K	-1.2910
77	T	K	0.0000
78	A	K	0.0000
79	Y	K	-0.4063
80	M	K	0.0000
81	E	K	-1.5145
82	L	K	0.0000
82A	R	K	-2.9239
82B	S	K	-2.1403
82C	L	K	0.0000
83	R	K	-2.4465
84	S	K	-1.3687
85	A	K	-0.6031
86	D	K	0.0000
87	T	K	-0.3057
88	A	K	0.0000
89	V	K	0.1497
90	Y	K	0.0000
91	Y	K	0.1844
92	C	K	0.0000
93	A	K	0.0000
94	R	K	0.0000
95	V	K	0.0000
96	G	K	0.0000
97	P	K	-0.1167
98	Y	K	0.3178
99	S	K	0.0094
100	W	K	0.2881
100A	D	K	-1.5941
100B	D	K	-1.6836
100C	S	K	-1.5563
100D	P	K	-1.4387
100E	Q	K	-1.8395
100F	D	K	-2.3594
100G	N	K	0.0000
100H	Y	K	0.0258
100I	Y	K	0.8467
100J	M	K	0.7992
101	D	K	0.1143
102	V	K	0.4310
103	W	K	0.2633
104	G	K	-0.5245
105	K	K	-1.3600
106	G	K	0.0000
107	T	K	0.0000
108	T	K	-0.0537
109	V	K	0.0000
110	I	K	0.0000
111	V	K	0.0000
112	S	K	-1.0858
113	S	K	-1.0866
114	A	K	-0.8332
115	S	K	-0.8538
116	T	K	-1.0929
117	K	K	-2.0977
118	G	K	-1.9446
119	P	K	0.0000
120	S	K	-0.2098
121	V	K	0.1876
122	F	K	1.5942
123	P	K	0.4386
124	L	K	0.5710
125	A	K	-0.7161
126	P	K	0.0000
127	S	K	-0.6173
137	T	K	-0.2043
138	A	K	-0.1355
139	A	K	0.1056
140	L	K	0.0000
141	G	K	0.0000
142	C	K	0.0000
143	L	K	0.5928
144	V	K	0.0000
145	K	K	-0.8280
146	D	K	-1.1263
147	Y	K	0.0000
148	F	K	0.0000
149	P	K	0.0000
150	E	K	-0.7943
151	P	K	-0.9196
152	V	K	-0.7833
153	T	K	-0.7248
154	V	K	-0.3870
156	S	K	-0.3975
157	W	K	0.0000
162	N	K	-0.8042
163	S	K	-0.6861
164	G	K	-0.6235
165	A	K	-0.3000
166	L	K	-0.0383
167	T	K	-0.3230
168	S	K	-0.3914
169	G	K	-0.5167
171	V	K	-0.0127
172	H	K	-0.4336
173	T	K	0.1326
174	F	K	0.8684
175	P	K	0.4576
176	A	K	1.1041
177	V	K	2.3395
178	L	K	2.1126
179	Q	K	0.5119
180	S	K	0.0986
182	S	K	-0.2501
183	G	K	-0.0699
184	L	K	-0.1526
185	Y	K	0.0000
186	S	K	0.2648
187	L	K	0.0000
188	S	K	0.5428
189	S	K	0.0000
190	V	K	0.4520
191	V	K	0.0000
192	T	K	-0.2245
193	V	K	0.0000
194	P	K	-0.3996
195	S	K	-0.3260
196	S	K	-0.4742
197	S	K	-0.5351
198	L	K	-0.8707
199	G	K	-1.3165
200	T	K	-0.6812
203	Q	K	-1.2208
205	T	K	-1.1203
206	Y	K	0.0000
207	I	K	-1.1831
208	C	K	0.0000
209	N	K	-1.2991
210	V	K	0.0000
211	N	K	-2.0028
212	H	K	0.0000
213	K	K	-2.8069
214	P	K	-1.7984
215	S	K	-2.1748
216	N	K	-2.7509
217	T	K	-2.1585
218	K	K	-2.4001
219	V	K	-0.9029
220	D	K	-1.9467
221	K	K	-1.6167
222	K	K	-2.2196
225	A	K	0.0000
226	E	K	-2.6868
227	P	K	-2.1661
228	K	K	-2.4316
229	S	K	-1.5219
230	C	K	-0.7045
232	D	K	-2.0936
235	K	K	-2.6393
239	C	K	0.5582
240	P	K	0.1889
241	P	K	0.1394
242	C	K	0.3833
243	P	K	-0.4220
244	A	K	-0.4665
245	P	K	-0.7768
246	E	K	-0.6690
247	L	K	1.6904
248	L	K	2.0472
249	G	K	0.6364
250	G	K	-0.0737
251	P	K	0.0000
252	S	K	-0.0114
253	V	K	0.0000
254	F	K	1.3856
255	L	K	0.9731
256	F	K	1.3055
257	P	K	-0.1267
258	P	K	0.0000
259	K	K	-2.0108
260	P	K	-1.2405
261	K	K	-0.8451
262	D	K	0.0000
263	T	K	0.0000
264	L	K	-0.0316
265	M	K	0.8376
266	I	K	1.7543
267	S	K	0.4542
268	R	K	-0.5997
269	T	K	-0.3291
270	P	K	0.0000
271	E	K	-0.8059
272	V	K	0.0000
273	T	K	0.3274
274	C	K	0.0000
275	V	K	0.0000
276	V	K	0.0000
277	V	K	-0.9075
278	D	K	-2.0392
279	V	K	0.0000
280	S	K	-2.1249
281	H	K	-2.3444
282	E	K	-2.8317
283	D	K	-2.6184
284	P	K	-2.7392
285	E	K	-3.0557
286	V	K	-1.9330
287	K	K	-2.1553
288	F	K	-1.1719
289	N	K	-1.1600
290	W	K	0.0000
291	Y	K	-0.7038
292	V	K	-1.0009
295	D	K	-2.2384
296	G	K	-0.9077
299	V	K	0.7341
300	E	K	-0.5921
301	V	K	-0.5171
302	H	K	-1.8821
303	N	K	-2.1790
304	A	K	-1.7665
305	K	K	-2.5200
306	T	K	-2.0490
307	K	K	-2.8226
308	P	K	-2.7481
309	R	K	-4.0058
310	E	K	-3.9694
311	E	K	-3.4060
312	Q	K	-1.9828
313	Y	K	-0.1059
314	N	K	-1.2772
317	S	K	-1.2302
318	T	K	-2.2296
319	Y	K	0.0000
320	R	K	-2.8370
321	V	K	0.0000
322	V	K	0.0000
323	S	K	0.0000
324	V	K	0.0000
325	L	K	0.0000
326	T	K	-0.5889
327	V	K	0.0000
328	L	K	0.3752
329	H	K	-0.1278
330	Q	K	-1.4022
331	D	K	-1.3106
332	W	K	0.0000
333	L	K	-0.9913
334	N	K	-2.1433
335	G	K	-2.1801
336	K	K	-2.4161
337	E	K	-2.5710
338	Y	K	0.0000
339	K	K	-1.8588
340	C	K	0.0000
341	K	K	-1.6419
342	V	K	0.0000
343	S	K	-1.4157
344	N	K	0.0000
345	K	K	-2.5204
346	A	K	-1.2209
347	L	K	-0.1149
348	P	K	-0.2334
349	A	K	-0.6209
350	P	K	-0.8889
351	I	K	-0.8056
352	E	K	-2.1374
353	K	K	-1.2995
354	T	K	-1.1029
355	I	K	-0.3640
357	S	K	-1.2925
358	K	K	-1.3176
359	A	K	-1.1777
360	K	K	-2.3691
361	G	K	-2.0552
363	Q	K	-2.3185
364	P	K	-2.1370
365	R	K	-2.6487
366	E	K	-2.9708
367	P	K	0.0000
368	Q	K	-1.2482
369	V	K	0.0000
370	Y	K	0.0000
371	T	K	0.0000
372	L	K	0.0000
373	P	K	-0.4026
374	P	K	-0.8510
375	S	K	-1.3965
376	R	K	-2.4905
377	D	K	-2.4790
378	E	K	0.0000
381	L	K	-1.8236
382	T	K	-1.6575
383	K	K	-2.4255
384	N	K	-2.7145
385	Q	K	-2.4880
386	V	K	0.0000
387	S	K	0.0000
388	L	K	0.0000
389	T	K	0.0000
390	C	K	0.0000
391	L	K	0.0000
392	V	K	0.0000
393	K	K	-0.5510
394	G	K	-1.1300
395	F	K	0.0000
396	Y	K	-1.3216
397	P	K	0.0000
398	S	K	-0.2627
399	D	K	-1.0856
400	I	K	0.0000
401	A	K	0.0000
402	V	K	-0.2810
405	E	K	-0.8062
406	W	K	0.0000
407	E	K	-1.5527
408	S	K	0.0000
410	N	K	-1.7970
411	G	K	-1.8542
414	Q	K	-2.2735
415	P	K	-1.8194
416	E	K	-1.7264
417	N	K	-1.9247
418	N	K	-1.2792
419	Y	K	-0.8898
420	K	K	-0.9664
421	T	K	-0.3720
422	T	K	0.0000
423	P	K	-0.2550
424	P	K	0.0387
425	V	K	0.0000
426	L	K	0.8290
427	D	K	-0.5971
428	S	K	-1.2838
430	D	K	-1.8864
433	G	K	-0.8875
434	S	K	0.0000
435	F	K	0.0632
436	F	K	0.0000
437	L	K	0.0000
438	Y	K	0.0000
439	S	K	0.0000
440	K	K	0.0000
441	L	K	0.0000
442	T	K	-0.9185
443	V	K	0.0000
444	D	K	-2.8102
445	K	K	-2.8663
446	S	K	-2.4439
447	R	K	-2.1969
448	W	K	0.0000
449	Q	K	-2.4417
450	Q	K	-2.1445
451	G	K	-1.0861
452	N	K	-0.6019
453	V	K	0.7172
454	F	K	0.0000
455	S	K	-0.6813
456	C	K	0.0000
457	S	K	0.0000
458	V	K	0.0000
459	M	K	0.0000
460	H	K	0.0000
461	E	K	-1.3105
462	A	K	-1.8672
463	L	K	0.0000
464	H	K	-1.9427
465	N	K	-1.8034
466	H	K	-1.3812
467	Y	K	-0.3004
468	T	K	-0.7304
469	Q	K	-1.1829
470	K	K	-1.1985
471	S	K	-0.4451
472	L	K	0.0000
473	S	K	0.0511
474	L	K	-0.1394
475	S	K	-0.2090

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	-0.5771	4.5184
4.5	-0.6292	4.5184
5.0	-0.69	4.5184
5.5	-0.7461	4.5184
6.0	-0.7828	4.5184
6.5	-0.7906	4.5184
7.0	-0.7715	4.5184
7.5	-0.736	4.5184
8.0	-0.6918	4.5184
8.5	-0.641	4.5184
9.0	-0.5834	4.6105