Project name: 74c32a3c6d0cd15

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

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                                          (00:10:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/74c32a3c6d0cd15/tmp/folded.pdb                (00:10:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:12)

• Minimal score value: -4.2954
• Maximal score value: 2.3984
• Average score: -0.7735
• Total score value: -696.9592

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	-1.0605
3	Q	H	-1.0602
4	L	H	0.0000
5	V	H	0.7375
6	Q	H	0.0910
7	S	H	-0.7049
8	G	H	-0.6774
9	A	H	-0.6045
10	E	H	-1.2679
11	V	H	-0.2617
12	K	H	-1.6990
13	K	H	-2.4804
14	P	H	-2.3085
15	G	H	-1.9842
16	A	H	-1.5788
17	S	H	-1.8522
18	V	H	0.0000
19	K	H	-2.1667
20	V	H	0.0000
21	S	H	-0.3923
22	C	H	0.0000
23	Q	H	-0.7500
24	A	H	0.0000
25	S	H	-1.2584
26	G	H	-1.4457
27	Y	H	-1.5588
28	R	H	-2.3222
29	F	H	0.0000
30	S	H	-1.0815
31	N	H	-1.3857
32	F	H	-0.4819
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	-0.9149
40	A	H	-0.9896
41	P	H	-1.0733
42	G	H	-1.5414
43	Q	H	-2.3413
44	R	H	-2.2657
45	F	H	-0.4985
46	E	H	-0.6055
47	W	H	0.0773
48	M	H	0.0000
49	G	H	0.0000
50	W	H	-0.6880
51	I	H	0.0000
52	N	H	-1.1866
52A	P	H	-0.8952
53	Y	H	-0.0046
54	N	H	-1.3056
55	G	H	-1.4576
56	N	H	-2.2946
57	K	H	-2.2087
58	E	H	-1.9637
59	F	H	-1.2778
60	S	H	-1.1431
61	A	H	-1.5139
62	K	H	-2.2787
63	F	H	0.0000
64	Q	H	-2.6347
65	D	H	-2.9101
66	R	H	-2.2676
67	V	H	0.0000
68	T	H	-1.1387
69	F	H	0.0000
70	T	H	-0.5512
71	A	H	-0.7507
72	D	H	-1.0064
73	T	H	-0.8602
74	S	H	-0.6455
75	A	H	-0.7429
76	N	H	-1.3550
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.5189
80	M	H	0.0000
81	E	H	-1.6724
82	L	H	0.0000
82A	R	H	-2.4380
82B	S	H	-1.7216
82C	L	H	0.0000
83	R	H	-2.7217
84	S	H	-1.5489
85	A	H	-0.6406
86	D	H	0.0000
87	T	H	-0.2890
88	A	H	0.0000
89	V	H	0.1308
90	Y	H	0.0000
91	Y	H	0.1909
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	-0.0919
98	Y	H	-0.1942
99	S	H	-0.5102
100	W	H	-0.0866
100A	D	H	-2.1438
100B	D	H	-2.7874
100C	S	H	-2.0430
100D	P	H	-1.8482
100E	Q	H	-2.0704
100F	D	H	-2.7616
100G	N	H	0.0000
100H	Y	H	-0.0362
100I	Y	H	0.8869
100J	M	H	0.8817
101	D	H	0.2490
102	V	H	0.4234
103	W	H	0.3410
104	G	H	-0.3464
105	K	H	-1.2189
106	G	H	-0.5024
107	T	H	0.0000
108	T	H	-0.3132
109	V	H	0.0000
110	I	H	-0.4737
111	V	H	0.0000
112	S	H	-1.2240
113	S	H	-1.1830
114	A	H	-0.7776
115	S	H	-0.7262
116	T	H	-0.8114
117	K	H	-1.4537
118	G	H	-1.4832
119	P	H	-0.6057
120	S	H	0.0978
121	V	H	0.0000
122	F	H	1.7226
123	P	H	0.2762
124	L	H	0.5480
125	A	H	-0.7123
126	P	H	-1.0192
127	S	H	-1.3625
128	S	H	-1.3793
129	K	H	-2.0265
130	S	H	-1.3713
133	T	H	-1.0851
134	S	H	-0.8885
135	G	H	-0.8651
136	G	H	-0.8827
137	T	H	-0.5733
138	A	H	-0.5372
139	A	H	0.1282
140	L	H	0.0000
141	G	H	0.0000
142	C	H	0.0000
143	L	H	0.9207
144	V	H	0.0000
145	K	H	0.0246
146	D	H	-0.5255
147	Y	H	0.0000
148	F	H	0.0000
149	P	H	-0.5411
150	E	H	-0.9101
151	P	H	-0.8971
152	V	H	-0.6893
153	T	H	-0.5101
154	V	H	-0.0855
156	S	H	-0.3054
157	W	H	0.0000
162	N	H	-0.7385
163	S	H	-0.6013
164	G	H	-0.5918
165	A	H	-0.2735
166	L	H	-0.0480
167	T	H	-0.3121
168	S	H	-0.3809
169	G	H	-0.4713
171	V	H	0.0119
172	H	H	-0.4153
173	T	H	0.2579
174	F	H	0.9818
175	P	H	0.6896
176	A	H	1.1829
177	V	H	2.3984
178	L	H	1.9522
179	Q	H	0.6415
180	S	H	0.0891
182	S	H	-0.2054
183	G	H	0.1926
184	L	H	0.2242
185	Y	H	0.8826
186	S	H	0.7584
187	L	H	0.0000
188	S	H	0.6885
189	S	H	0.0000
190	V	H	0.4598
191	V	H	0.0000
192	T	H	-0.1987
193	V	H	0.0000
194	P	H	-0.4883
195	S	H	-0.6269
196	S	H	-0.5196
197	S	H	-0.6456
198	L	H	-0.7962
199	G	H	-1.0239
200	T	H	-0.8240
203	Q	H	-1.4553
205	T	H	-1.2390
206	Y	H	0.0000
207	I	H	-1.1995
208	C	H	0.0000
209	N	H	-1.1342
210	V	H	0.0000
211	N	H	-1.5589
212	H	H	0.0000
213	K	H	-2.7796
214	P	H	-1.7503
215	S	H	-1.9488
216	N	H	-2.6088
217	T	H	-2.0757
218	K	H	-2.3722
219	V	H	-1.0247
220	D	H	-1.6628
221	K	H	-1.5296
222	K	H	-2.3064
225	A	H	0.0000
226	E	H	-2.9888
227	P	H	-2.0370
228	K	H	-2.4450
229	S	H	-1.9374
230	C	H	-1.3035
232	D	H	-2.9266
235	K	H	-3.1296
236	T	H	-2.2307
237	H	H	-2.3588
238	T	H	-1.3508
239	C	H	-0.2673
240	P	H	-0.3824
241	P	H	-0.0161
242	C	H	0.4038
243	P	H	-0.1621
244	A	H	-0.9353
245	P	H	-1.0933
246	E	H	-1.3679
247	L	H	1.2926
248	L	H	1.5353
249	G	H	0.2125
250	G	H	-0.2309
251	P	H	0.0000
252	S	H	0.1131
253	V	H	0.0000
254	F	H	1.2849
255	L	H	1.0480
256	F	H	1.2193
257	P	H	-0.0866
258	P	H	0.0000
259	K	H	-2.1963
260	P	H	-1.3053
261	K	H	-0.9929
262	D	H	0.0000
263	T	H	0.0000
264	L	H	-0.2817
265	M	H	0.4194
266	I	H	1.3789
267	S	H	-0.0124
268	R	H	-1.4122
269	T	H	-0.7495
270	P	H	0.0000
271	E	H	-1.2512
272	V	H	0.0000
273	T	H	0.5084
274	C	H	0.0000
275	V	H	0.0000
276	V	H	0.0000
277	V	H	-0.7967
278	D	H	-1.3053
279	V	H	0.0000
280	S	H	-1.7887
281	H	H	-2.0804
282	E	H	-2.8684
283	D	H	-2.4050
284	P	H	-2.3767
285	E	H	-2.9592
286	V	H	-1.8606
287	K	H	-2.1154
288	F	H	-1.1604
289	N	H	-1.3464
290	W	H	0.0000
291	Y	H	-1.2237
292	V	H	-1.0694
295	D	H	-2.2623
296	G	H	-1.0088
299	V	H	0.3072
300	E	H	-1.4769
301	V	H	-0.9235
302	H	H	-2.0695
303	N	H	-2.2080
304	A	H	-1.6890
305	K	H	-2.4922
306	T	H	-2.0721
307	K	H	-2.9006
308	P	H	-2.6663
309	R	H	-4.0881
310	E	H	-4.2954
311	E	H	-3.4302
312	Q	H	-1.8413
313	Y	H	0.3374
314	N	H	-0.6900
317	S	H	-0.9106
318	T	H	0.0000
319	Y	H	0.0000
320	R	H	-3.2261
321	V	H	0.0000
322	V	H	-1.3804
323	S	H	0.0000
324	V	H	-0.8547
325	L	H	0.0000
326	T	H	-0.7302
327	V	H	0.0000
328	L	H	0.0879
329	H	H	-0.5227
330	Q	H	-1.5700
331	D	H	-1.6838
332	W	H	0.0000
333	L	H	-1.1775
334	N	H	-2.1229
335	G	H	-1.9985
336	K	H	-2.0675
337	E	H	-2.2979
338	Y	H	0.0000
339	K	H	-1.5852
340	C	H	0.0000
341	K	H	-1.4431
342	V	H	0.0000
343	S	H	-1.2760
344	N	H	0.0000
345	K	H	-2.4750
346	A	H	-1.5616
347	L	H	-0.5214
348	P	H	-0.6082
349	A	H	-0.4547
350	P	H	-0.6050
351	I	H	-0.3604
352	E	H	-1.4076
353	K	H	-0.9657
354	T	H	-0.9062
355	I	H	-0.1871
357	S	H	-1.0880
358	K	H	-1.2742
359	A	H	-1.0194
360	K	H	-2.2384
361	G	H	-1.8090
363	Q	H	-1.8344
364	P	H	-1.7452
365	R	H	-1.8849
366	E	H	-2.4130
367	P	H	0.0000
368	Q	H	-1.1017
369	V	H	0.0000
370	Y	H	0.0000
371	T	H	0.0000
372	L	H	0.0000
373	P	H	-0.4360
374	P	H	-0.8860
375	S	H	-1.4441
376	R	H	-2.5508
377	D	H	-2.5312
378	E	H	0.0000
381	L	H	-1.6231
382	T	H	-1.4506
383	K	H	-2.0600
384	N	H	-2.6292
385	Q	H	-2.7036
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	-0.4433
394	G	H	-0.9368
395	F	H	0.0000
396	Y	H	-0.9026
397	P	H	-1.1581
398	S	H	-0.2942
399	D	H	-1.1217
400	I	H	-0.6119
401	A	H	-0.4300
402	V	H	-0.2199
405	E	H	-0.9362
406	W	H	0.0000
407	E	H	-1.5057
408	S	H	0.0000
410	N	H	-1.7970
411	G	H	-1.8508
414	Q	H	-2.2841
415	P	H	-1.9752
416	E	H	-1.9775
417	N	H	-2.3549
418	N	H	-2.1020
419	Y	H	-1.2963
420	K	H	-1.0951
421	T	H	-0.3429
422	T	H	0.0000
423	P	H	-0.1607
424	P	H	0.0439
425	V	H	0.0000
426	L	H	0.6884
427	D	H	-0.5816
428	S	H	-1.1621
430	D	H	-1.8317
433	G	H	-0.8105
434	S	H	0.0000
435	F	H	0.1494
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	-1.2751
443	V	H	0.0000
444	D	H	-2.9556
445	K	H	-2.6436
446	S	H	-2.1845
447	R	H	-1.9653
448	W	H	0.0000
449	Q	H	-2.3486
450	Q	H	-2.2633
451	G	H	-1.4204
452	N	H	-0.6620
453	V	H	0.7027
454	F	H	0.0000
455	S	H	-0.6347
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	-1.2960
462	A	H	-1.5967
463	L	H	-1.5798
464	H	H	-1.9116
465	N	H	-1.8426
466	H	H	-1.4346
467	Y	H	-0.6308
468	T	H	-0.7991
469	Q	H	-1.1170
470	K	H	-1.0257
471	S	H	-0.3830
472	L	H	0.0000
473	S	H	0.0451
474	L	H	-0.5447
475	S	H	-0.7380
476	P	H	-0.9773
477	G	H	-1.6420
478	K	H	-2.4765
1	Q	K	-1.2320
2	V	K	-0.5344
3	Q	K	-0.6128
4	L	K	0.0000
5	V	K	0.0986
6	Q	K	-0.4129
7	S	K	-0.7393
8	G	K	-0.5497
9	A	K	-0.1533
10	E	K	-0.3422
11	V	K	0.2811
12	K	K	-1.1802
13	K	K	-2.2422
14	P	K	-2.1134
15	G	K	-1.9070
16	A	K	-1.5611
17	S	K	-1.9684
18	V	K	0.0000
19	K	K	-2.1679
20	V	K	0.0000
21	S	K	-0.5569
22	C	K	0.0000
23	Q	K	-1.0121
24	A	K	0.0000
25	S	K	-1.0417
26	G	K	-1.1383
27	Y	K	-1.3729
28	R	K	-2.2760
29	F	K	0.0000
30	S	K	-1.1512
31	N	K	-1.4184
32	F	K	-0.3588
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	-0.5277
40	A	K	0.0000
41	P	K	-0.8468
42	G	K	-1.2112
43	Q	K	-1.6586
44	R	K	-1.7978
45	F	K	0.0073
46	E	K	-0.2104
47	W	K	0.3573
48	M	K	0.0000
49	G	K	0.0000
50	W	K	0.0000
51	I	K	0.0000
52	N	K	-1.1693
52A	P	K	0.0000
53	Y	K	0.0115
54	N	K	-1.4798
55	G	K	-1.5487
56	N	K	-2.2281
57	K	K	-2.0238
58	E	K	-1.4655
59	F	K	-0.8212
60	S	K	0.0000
61	A	K	-1.4207
62	K	K	-2.2361
63	F	K	0.0000
64	Q	K	-2.5529
65	D	K	-3.0248
66	R	K	-2.5160
67	V	K	0.0000
68	T	K	-1.1689
69	F	K	0.0000
70	T	K	-0.4984
71	A	K	-0.5220
72	D	K	-1.1893
73	T	K	-0.8320
74	S	K	-0.7049
75	A	K	-0.8862
76	N	K	-1.5307
77	T	K	0.0000
78	A	K	0.0000
79	Y	K	-0.4845
80	M	K	0.0000
81	E	K	-1.6189
82	L	K	0.0000
82A	R	K	-2.9530
82B	S	K	-2.1319
82C	L	K	0.0000
83	R	K	-2.4287
84	S	K	-1.3579
85	A	K	-0.6016
86	D	K	0.0000
87	T	K	-0.3169
88	A	K	0.0000
89	V	K	0.1523
90	Y	K	0.0000
91	Y	K	0.2072
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	-0.1181
98	Y	K	0.3155
99	S	K	0.0119
100	W	K	0.2903
100A	D	K	-1.5911
100B	D	K	-1.6778
100C	S	K	-1.5493
100D	P	K	-1.4395
100E	Q	K	-1.8467
100F	D	K	-2.3639
100G	N	K	0.0000
100H	Y	K	-0.0007
100I	Y	K	0.8420
100J	M	K	0.7943
101	D	K	0.1180
102	V	K	0.4749
103	W	K	0.3039
104	G	K	-0.4735
105	K	K	-1.3600
106	G	K	0.0000
107	T	K	0.0000
108	T	K	-0.0937
109	V	K	0.0000
110	I	K	0.0000
111	V	K	0.0000
112	S	K	-1.0727
113	S	K	-1.0767
114	A	K	-0.8380
115	S	K	-0.8677
116	T	K	-1.1223
117	K	K	-2.1872
118	G	K	-2.0018
119	P	K	0.0000
120	S	K	-0.2378
121	V	K	0.1789
122	F	K	1.5945
123	P	K	0.4442
124	L	K	0.5769
125	A	K	-0.7021
126	P	K	0.0000
127	S	K	-0.6125
137	T	K	-0.2057
138	A	K	-0.1371
139	A	K	0.1041
140	L	K	0.0000
141	G	K	0.0000
142	C	K	0.0000
143	L	K	0.5834
144	V	K	0.0000
145	K	K	-0.8689
146	D	K	-1.2220
147	Y	K	0.0000
148	F	K	0.0000
149	P	K	0.0000
150	E	K	-0.7193
151	P	K	-0.8744
152	V	K	-0.7624
153	T	K	-0.7147
154	V	K	-0.3831
156	S	K	-0.3936
157	W	K	0.0000
162	N	K	-0.7974
163	S	K	-0.6814
164	G	K	-0.6201
165	A	K	-0.2974
166	L	K	-0.0371
167	T	K	-0.3206
168	S	K	-0.3900
169	G	K	-0.5136
171	V	K	-0.0056
172	H	K	-0.4152
173	T	K	0.1435
174	F	K	0.8769
175	P	K	0.4594
176	A	K	1.1129
177	V	K	2.3327
178	L	K	2.1082
179	Q	K	0.5133
180	S	K	0.1063
182	S	K	-0.2576
183	G	K	-0.0778
184	L	K	-0.1835
185	Y	K	0.0000
186	S	K	0.2472
187	L	K	0.0000
188	S	K	0.5457
189	S	K	0.0000
190	V	K	0.4580
191	V	K	0.0000
192	T	K	-0.2230
193	V	K	0.0000
194	P	K	-0.4016
195	S	K	-0.3299
196	S	K	-0.4787
197	S	K	-0.5440
198	L	K	-0.8714
199	G	K	-1.3162
200	T	K	-0.6920
203	Q	K	-1.2342
205	T	K	-1.1231
206	Y	K	0.0000
207	I	K	-1.1758
208	C	K	0.0000
209	N	K	-1.2964
210	V	K	0.0000
211	N	K	-2.0070
212	H	K	0.0000
213	K	K	-2.8026
214	P	K	-1.8043
215	S	K	-2.1925
216	N	K	-2.7636
217	T	K	-2.1716
218	K	K	-2.4017
219	V	K	-0.9024
220	D	K	-1.9537
221	K	K	-1.6155
222	K	K	-2.2174
225	A	K	0.0000
226	E	K	-2.6418
227	P	K	-2.1415
228	K	K	-2.4170
229	S	K	-1.5115
230	C	K	-0.6982
232	D	K	-2.0806
235	K	K	-2.6336
239	C	K	0.5582
240	P	K	0.1890
241	P	K	0.1394
242	C	K	0.3833
243	P	K	-0.4218
244	A	K	-0.4665
245	P	K	-0.7768
246	E	K	-0.6719
247	L	K	1.6862
248	L	K	2.0431
249	G	K	0.6344
250	G	K	-0.0723
251	P	K	0.0000
252	S	K	-0.0098
253	V	K	0.0000
254	F	K	1.3943
255	L	K	0.9840
256	F	K	1.3191
257	P	K	-0.0962
258	P	K	0.0000
259	K	K	-1.8717
260	P	K	-1.1699
261	K	K	-0.8175
262	D	K	0.0000
263	T	K	0.0000
264	L	K	-0.0200
265	M	K	0.8284
266	I	K	1.7302
267	S	K	0.4048
268	R	K	-0.6972
269	T	K	-0.3758
270	P	K	0.0000
271	E	K	-0.7999
272	V	K	0.0000
273	T	K	0.3608
274	C	K	0.0000
275	V	K	0.0000
276	V	K	0.0000
277	V	K	-0.8818
278	D	K	-2.0315
279	V	K	0.0000
280	S	K	-2.1274
281	H	K	-2.3554
282	E	K	-2.8362
283	D	K	-2.6171
284	P	K	-2.7451
285	E	K	-3.0600
286	V	K	-1.9169
287	K	K	-2.1538
288	F	K	-1.1506
289	N	K	-1.1382
290	W	K	0.0000
291	Y	K	-0.6467
292	V	K	-0.9440
295	D	K	-2.2003
296	G	K	-0.8705
299	V	K	0.7859
300	E	K	-0.4978
301	V	K	-0.4693
302	H	K	-1.8624
303	N	K	-2.1699
304	A	K	-1.7660
305	K	K	-2.5048
306	T	K	-2.0245
307	K	K	-2.8262
308	P	K	-2.7590
309	R	K	-4.0245
310	E	K	-3.9799
311	E	K	-3.4326
312	Q	K	-2.0183
313	Y	K	-0.1222
314	N	K	-1.2861
317	S	K	-1.2411
318	T	K	-2.2436
319	Y	K	0.0000
320	R	K	-2.8164
321	V	K	0.0000
322	V	K	-1.1123
323	S	K	0.0000
324	V	K	0.0000
325	L	K	0.0000
326	T	K	-0.6012
327	V	K	0.0000
328	L	K	0.3191
329	H	K	-0.1695
330	Q	K	-1.4196
331	D	K	-1.3226
332	W	K	0.0000
333	L	K	-0.9960
334	N	K	-2.1400
335	G	K	-2.1600
336	K	K	-2.3764
337	E	K	-2.5412
338	Y	K	0.0000
339	K	K	-1.8283
340	C	K	0.0000
341	K	K	-1.6419
342	V	K	0.0000
343	S	K	-1.4112
344	N	K	0.0000
345	K	K	-2.5182
346	A	K	-1.2202
347	L	K	-0.1136
348	P	K	-0.2321
349	A	K	-0.6169
350	P	K	-0.8798
351	I	K	-0.8037
352	E	K	-2.1408
353	K	K	-1.3124
354	T	K	-1.1033
355	I	K	-0.3592
357	S	K	-1.2806
358	K	K	-1.3130
359	A	K	-1.1798
360	K	K	-2.3688
361	G	K	-2.0551
363	Q	K	-2.3185
364	P	K	-2.1372
365	R	K	-2.6452
366	E	K	-2.9701
367	P	K	0.0000
368	Q	K	-1.2321
369	V	K	0.0000
370	Y	K	0.0000
371	T	K	0.0000
372	L	K	0.0000
373	P	K	-0.4010
374	P	K	-0.9173
375	S	K	-1.5139
376	R	K	-2.6652
377	D	K	-2.7990
378	E	K	0.0000
381	L	K	-1.9010
382	T	K	-1.6906
383	K	K	-2.3186
384	N	K	-2.5978
385	Q	K	-2.4260
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	-0.5669
394	G	K	-1.1427
395	F	K	0.0000
396	Y	K	-1.3273
397	P	K	0.0000
398	S	K	-0.2722
399	D	K	-1.0831
400	I	K	0.0000
401	A	K	0.0000
402	V	K	-0.3023
405	E	K	-0.8520
406	W	K	0.0000
407	E	K	-1.5644
408	S	K	0.0000
410	N	K	-1.7994
411	G	K	-1.8548
414	Q	K	-2.2744
415	P	K	-1.8302
416	E	K	-1.7377
417	N	K	-1.9339
418	N	K	-1.2846
419	Y	K	-0.8972
420	K	K	-0.9752
421	T	K	-0.3799
422	T	K	0.0000
423	P	K	-0.2554
424	P	K	0.0272
425	V	K	0.0000
426	L	K	0.8036
427	D	K	-0.6448
428	S	K	-1.3062
430	D	K	-1.9031
433	G	K	-0.9072
434	S	K	0.0000
435	F	K	0.0414
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	-0.8767
443	V	K	0.0000
444	D	K	-2.4877
445	K	K	-2.6772
446	S	K	-2.3291
447	R	K	-2.1135
448	W	K	0.0000
449	Q	K	-2.3851
450	Q	K	-2.1442
451	G	K	-1.0889
452	N	K	-0.6111
453	V	K	0.7077
454	F	K	0.0000
455	S	K	-0.6910
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	-1.3110
462	A	K	-1.8639
463	L	K	0.0000
464	H	K	-1.9385
465	N	K	-1.7979
466	H	K	-1.3683
467	Y	K	-0.2796
468	T	K	-0.7139
469	Q	K	-1.1673
470	K	K	-1.2060
471	S	K	-0.4507
472	L	K	0.0000
473	S	K	0.0508
474	L	K	-0.1327
475	S	K	-0.2038

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	-0.5739	4.5184
4.5	-0.6276	4.5184
5.0	-0.6897	4.5184
5.5	-0.7463	4.5184
6.0	-0.7827	4.5184
6.5	-0.7898	4.5184
7.0	-0.7701	4.5184
7.5	-0.7342	4.5184
8.0	-0.6898	4.5184
8.5	-0.6391	4.5184
9.0	-0.5814	4.6182