Project name: abi

Chain sequence(s)	H: QVQLQQSGGELAKPGASVKVSCKASGYTFSSFWMHWVRQAPGQGLEWIGYINPRSGYTEYNEIFRDKATMTTDTSTSTAYMELSSLRSEDTAVYYCASFLGRGAMDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPG; K: QVQLQQSGGELAKPGASVKVSCKASGYTFSSFWMHWVRQAPGQGLEWIGYINPRSGYTEYNEIFRDKATMTTDTSTSTAYMELSSLRSEDTAVYYCASFLGRGAMDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPG; M: DIQMTQSPSSLSASVGDRVTITCRASQDISNYLAWYQQKPGKAPKLLIYYTSKIHSGVPSRFSGSGSGTDYTFTISSLQPEDIATYYCQQGNTFPYTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE; L: DIQMTQSPSSLSASVGDRVTITCRASQDISNYLAWYQQKPGKAPKLLIYYTSKIHSGVPSRFSGSGSGTDYTFTISSLQPEDIATYYCQQGNTFPYTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGE
Selected Chain(s)	H,K,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.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:28:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b32461f9070c6aa/tmp/folded.pdb                (00:28:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:44:22)

• Minimal score value: -3.7291
• Maximal score value: 1.7559
• Average score: -0.7478
• Total score value: -987.1345

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	D	L	-1.1201
2	I	L	0.4427
3	Q	L	-0.8718
4	M	L	-0.6118
5	T	L	-1.0643
6	Q	L	-0.8753
7	S	L	-0.5839
8	P	L	-0.3726
9	S	L	-0.6985
10	S	L	-0.5416
11	L	L	-0.2455
12	S	L	-0.5507
13	A	L	-1.0131
14	S	L	-1.1617
15	V	L	-0.6610
16	G	L	-1.3821
17	D	L	-2.7168
18	R	L	-2.8760
19	V	L	0.0000
20	T	L	-0.5204
21	I	L	0.0000
22	T	L	-0.6981
23	C	L	0.0000
24	R	L	-1.9646
25	A	L	0.0000
26	S	L	-1.2094
27	Q	L	-1.8730
28	D	L	-2.8032
29	I	L	0.0000
30	S	L	-1.0836
31	N	L	-1.1119
32	Y	L	-0.6557
33	L	L	0.0000
34	A	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	-1.3972
39	K	L	-1.9854
40	P	L	-1.6132
41	G	L	-1.8217
42	K	L	-2.6047
43	A	L	-1.7212
44	P	L	0.0000
45	K	L	-1.6547
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0000
50	Y	L	-0.5808
51	T	L	0.0000
52	S	L	-0.5884
53	K	L	-1.0412
54	I	L	0.5085
55	H	L	0.0592
56	S	L	-0.3037
57	G	L	-0.3474
58	V	L	-0.1116
59	P	L	-0.2355
60	S	L	-0.3450
61	R	L	-0.9577
62	F	L	0.0000
63	S	L	-0.3641
64	G	L	-0.3278
65	S	L	-0.8612
66	G	L	-1.0914
67	S	L	-1.3273
68	G	L	-1.9036
69	T	L	-2.2616
70	D	L	-2.6887
71	Y	L	0.0000
72	T	L	-0.7505
73	F	L	0.0000
74	T	L	-0.6184
75	I	L	0.0000
76	S	L	-1.7331
77	S	L	-1.5001
78	L	L	0.0000
79	Q	L	-1.5261
80	P	L	-1.4925
81	E	L	-1.7152
82	D	L	0.0000
83	I	L	0.0000
84	A	L	0.0000
85	T	L	-0.7276
86	Y	L	0.0000
87	Y	L	-0.4376
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	-0.3011
91	G	L	0.0000
92	N	L	-0.8980
93	T	L	-0.0338
94	F	L	0.1643
95	P	L	0.0877
96	Y	L	0.0000
97	T	L	0.0142
98	F	L	-0.4840
99	G	L	-0.9859
100	Q	L	-1.6820
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.0423
104	V	L	0.0000
105	E	L	-1.0519
106	I	L	0.0000
107	K	L	-1.0097
108	R	L	-0.7603
109	T	L	0.2819
110	V	L	1.2243
111	A	L	0.1641
112	A	L	0.0426
113	P	L	0.0000
114	S	L	-0.2486
115	V	L	0.0000
116	F	L	-0.1499
117	I	L	0.0000
118	F	L	0.0000
119	P	L	0.0000
120	P	L	0.0000
121	S	L	0.0000
122	D	L	-3.1832
123	E	L	-2.6064
124	Q	L	0.0000
125	L	L	-2.0328
126	K	L	-2.7301
127	S	L	-1.7044
128	G	L	-1.6365
129	T	L	-1.2458
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	-0.5252
138	N	L	-1.4079
139	F	L	0.0000
140	Y	L	0.0000
141	P	L	-1.3945
142	R	L	-2.7336
143	E	L	-2.4301
144	A	L	0.0000
145	K	L	-2.4291
146	V	L	-1.0698
147	Q	L	-0.5214
148	W	L	0.0000
149	K	L	-0.8368
150	V	L	0.0000
151	D	L	-2.1483
152	N	L	-1.7770
153	A	L	-0.4503
154	L	L	0.5904
155	Q	L	-0.3657
156	S	L	-0.4981
157	G	L	-0.8779
158	N	L	-0.8110
159	S	L	-1.0385
160	Q	L	-1.0677
161	E	L	-1.7130
162	S	L	-0.4435
163	V	L	-0.2428
164	T	L	-0.8385
165	E	L	-2.3437
166	Q	L	-2.1951
167	D	L	-2.5502
168	S	L	-2.3524
169	K	L	-2.8370
170	D	L	-2.4385
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	-0.5893
179	L	L	0.0000
180	T	L	-0.3737
181	L	L	-0.5349
182	S	L	-0.8983
183	K	L	-1.6104
184	A	L	-1.4964
185	D	L	-1.8371
186	Y	L	0.0000
187	E	L	-1.9181
188	K	L	-2.1665
189	H	L	-1.9549
190	K	L	-2.0350
191	V	L	-1.6368
192	Y	L	0.0000
193	A	L	0.0000
194	C	L	0.0000
195	E	L	-0.6848
196	V	L	0.0000
197	T	L	-0.9992
198	H	L	0.0000
199	Q	L	-1.4322
200	G	L	-0.5565
201	L	L	-0.1953
202	S	L	-0.4114
203	S	L	-0.3418
204	P	L	-0.3538
205	V	L	0.1462
206	T	L	-0.4185
207	K	L	-0.8284
208	S	L	-0.9425
209	F	L	0.0000
210	N	L	-2.0467
211	R	L	-1.8377
212	G	L	-2.5320
213	E	L	-3.2228
1	Q	H	-1.4292
2	V	H	-0.8333
3	Q	H	-1.5118
4	L	H	0.0000
5	Q	H	-1.6262
6	Q	H	0.0000
7	S	H	-1.1100
8	G	H	-1.2341
9	G	H	-1.1178
10	E	H	-1.4090
11	L	H	-0.8644
12	A	H	0.0000
13	K	H	-2.2712
14	P	H	-1.9006
15	G	H	-1.6264
16	A	H	-1.2491
17	S	H	-1.4969
18	V	H	0.0000
19	K	H	-2.2299
20	V	H	0.0000
21	S	H	-0.8160
22	C	H	0.0000
23	K	H	-1.3034
24	A	H	0.0000
25	S	H	-1.0166
26	G	H	-0.9065
27	Y	H	-0.2475
28	T	H	0.0057
29	F	H	0.0000
30	S	H	-0.5563
31	S	H	-0.0465
32	F	H	0.8959
33	W	H	0.9564
34	M	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	-0.5543
40	A	H	0.0000
41	P	H	-1.1102
42	G	H	-1.5099
43	Q	H	-1.7203
44	G	H	-1.2859
45	L	H	0.0000
46	E	H	-0.3612
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	Y	H	0.0000
51	I	H	0.0000
52	N	H	-0.2855
53	P	H	0.0000
54	R	H	-2.0966
55	S	H	-0.9590
56	G	H	-0.5870
57	Y	H	0.5813
58	T	H	0.1075
59	E	H	-0.8975
60	Y	H	-1.1381
61	N	H	0.0000
62	E	H	-1.6324
63	I	H	0.2943
64	F	H	0.0000
65	R	H	-2.8696
66	D	H	-2.8155
67	K	H	-1.7143
68	A	H	0.0000
69	T	H	-1.3298
70	M	H	0.0000
71	T	H	-0.1473
72	T	H	-0.5268
73	D	H	-1.0056
74	T	H	-1.1021
75	S	H	-0.6231
76	T	H	-0.4995
77	S	H	-0.7953
78	T	H	-0.6635
79	A	H	0.0000
80	Y	H	-0.4425
81	M	H	0.0000
82	E	H	-1.8782
83	L	H	0.0000
84	S	H	-1.4718
85	S	H	-1.4053
86	L	H	0.0000
87	R	H	-3.0019
88	S	H	-2.1476
89	E	H	-2.6151
90	D	H	0.0000
91	T	H	-1.0685
92	A	H	0.0000
93	V	H	0.0885
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	S	H	0.0000
99	F	H	0.5931
100	L	H	0.1432
101	G	H	-0.8612
102	R	H	-1.6239
103	G	H	-0.7103
104	A	H	0.0000
105	M	H	0.0000
106	D	H	-0.0419
107	Y	H	0.1593
108	W	H	-0.3986
109	G	H	0.0000
110	Q	H	-1.8053
111	G	H	-0.9393
112	T	H	0.0000
113	T	H	-0.5070
114	V	H	0.0000
115	T	H	0.0000
116	V	H	0.0000
117	S	H	-1.2150
118	S	H	-0.5909
119	A	H	-0.8195
120	S	H	-0.6613
121	T	H	-0.7437
122	K	H	-1.1783
123	G	H	-1.4069
124	P	H	-0.6017
125	S	H	-0.4406
126	V	H	0.0000
127	F	H	-0.6477
128	P	H	0.0000
129	L	H	0.0000
130	A	H	0.0000
131	P	H	0.0000
132	S	H	0.0000
133	S	H	-0.9503
134	K	H	-1.2430
135	S	H	0.0000
136	T	H	-0.7513
137	S	H	-0.8158
138	G	H	-0.9196
139	G	H	-0.9007
140	T	H	-0.5843
141	A	H	0.0000
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	-0.1530
149	D	H	-0.4884
150	Y	H	0.0000
151	F	H	-0.3179
152	P	H	0.0000
153	E	H	-1.1540
154	P	H	-1.0004
155	V	H	-0.6818
156	T	H	-0.5334
157	V	H	-0.1987
158	S	H	-0.4197
159	W	H	0.0000
160	N	H	-0.8781
161	S	H	-0.7261
162	G	H	-0.5775
163	A	H	-0.2532
164	L	H	0.0181
165	T	H	-0.1123
166	S	H	-0.1543
167	G	H	-0.2160
168	V	H	0.1776
169	H	H	-0.2877
170	T	H	-0.1199
171	F	H	0.0000
172	P	H	-0.3649
173	A	H	0.0663
174	V	H	0.3915
175	L	H	0.9857
176	Q	H	0.2191
177	S	H	-0.2246
178	S	H	-0.2763
179	G	H	-0.0825
180	L	H	0.2469
181	Y	H	0.4041
182	S	H	0.0000
183	L	H	0.0000
184	S	H	-0.2525
185	S	H	0.0000
186	V	H	0.0000
187	V	H	0.0000
188	T	H	-0.1683
189	V	H	0.0000
190	P	H	-0.6032
191	S	H	-0.5027
192	S	H	-0.5358
193	S	H	0.0000
194	L	H	-0.2169
195	G	H	-0.6394
196	T	H	-0.7408
197	Q	H	-1.2821
198	T	H	-1.0999
199	Y	H	0.0000
200	I	H	-1.2730
201	C	H	0.0000
202	N	H	-1.6379
203	V	H	0.0000
204	N	H	-1.6738
205	H	H	0.0000
206	K	H	-2.3098
207	P	H	0.0000
208	S	H	-1.6499
209	N	H	-2.3533
210	T	H	-1.8913
211	K	H	-2.5476
212	V	H	-1.6222
213	D	H	-2.7466
214	K	H	-2.3805
215	R	H	-2.7198
216	V	H	-1.7162
217	E	H	-2.9122
218	P	H	-1.7939
219	K	H	-1.5935
220	S	H	-1.2467
221	C	H	-1.2698
222	D	H	-2.9281
223	K	H	-3.0643
224	T	H	-2.1457
225	H	H	-1.5927
226	T	H	0.0000
227	C	H	0.0066
228	P	H	-0.2623
229	P	H	-0.2358
230	C	H	-0.3152
231	P	H	0.0000
232	A	H	0.0000
233	P	H	0.0000
234	E	H	-1.7023
235	L	H	-0.2352
236	L	H	-0.1592
237	G	H	0.1002
238	G	H	-0.2095
239	P	H	-0.3883
240	S	H	0.0849
241	V	H	0.0000
242	F	H	1.3616
243	L	H	0.9605
244	F	H	1.1713
245	P	H	-0.2009
246	P	H	-1.2665
247	K	H	-2.1054
248	P	H	-1.4951
249	K	H	-1.7261
250	D	H	0.0000
251	T	H	-0.7185
252	L	H	-0.1474
253	M	H	0.6443
254	I	H	1.6946
255	S	H	0.2743
256	R	H	-0.9125
257	T	H	-0.6769
258	P	H	0.0000
259	E	H	-1.3532
260	V	H	0.0000
261	T	H	0.1689
262	C	H	0.0000
263	V	H	0.0000
264	V	H	0.0000
265	V	H	-0.1158
266	D	H	-0.4235
267	V	H	0.0000
268	S	H	-2.1347
269	H	H	-2.5488
270	E	H	-3.3153
271	D	H	-3.5356
272	P	H	-2.8323
273	E	H	-3.3369
274	V	H	-2.1610
275	K	H	-2.3503
276	F	H	-1.3325
277	N	H	-1.5853
278	W	H	0.0000
279	Y	H	-0.7783
280	V	H	-0.8774
281	D	H	-1.6898
282	G	H	-0.6265
283	V	H	0.4157
284	E	H	-1.3836
285	V	H	-0.9888
286	H	H	-2.1316
287	N	H	-2.2466
288	A	H	-1.9002
289	K	H	-2.3917
290	T	H	-1.8852
291	K	H	-2.3233
292	P	H	-2.4232
293	R	H	-3.5854
294	E	H	-3.7291
295	E	H	-3.1901
296	Q	H	-1.4707
297	Y	H	0.2531
298	N	H	-0.3650
299	S	H	-1.0504
300	T	H	0.0000
301	Y	H	-2.1740
302	R	H	-2.2164
303	V	H	0.0000
304	V	H	0.0000
305	S	H	0.0000
306	V	H	-0.9180
307	L	H	0.0000
308	T	H	-0.7487
309	V	H	0.0000
310	L	H	0.8167
311	H	H	-0.3533
312	Q	H	-1.6458
313	D	H	-2.2996
314	W	H	0.0000
315	L	H	-1.5277
316	N	H	-2.5911
317	G	H	-2.1837
318	K	H	-2.5864
319	E	H	-1.9822
320	Y	H	0.0000
321	K	H	-1.5701
322	C	H	0.0000
323	K	H	-1.7166
324	V	H	0.0000
325	S	H	-1.6396
326	N	H	-2.0337
327	K	H	-2.6219
328	A	H	-1.6139
329	L	H	0.0000
330	P	H	-0.6361
331	A	H	-0.5552
332	P	H	-1.1805
333	I	H	-0.9090
334	E	H	-2.3027
335	K	H	-1.2658
336	T	H	-0.9190
337	I	H	-0.2570
338	S	H	-1.0472
339	K	H	0.0000
340	A	H	-1.0360
341	K	H	-2.3699
342	G	H	-1.9623
343	Q	H	-2.2302
344	P	H	-1.9662
345	R	H	-2.0275
346	E	H	-2.6068
347	P	H	0.0000
348	Q	H	-1.0314
349	V	H	0.0000
350	Y	H	0.0000
351	T	H	-0.8817
352	L	H	0.0000
353	P	H	0.0000
354	P	H	0.0000
355	S	H	0.0000
356	R	H	-2.2936
357	E	H	-1.5621
358	E	H	0.0000
359	M	H	-1.7203
360	T	H	-1.4821
361	K	H	-2.6170
362	N	H	-2.8960
363	Q	H	-2.8332
364	V	H	0.0000
365	S	H	0.0000
366	L	H	0.0000
367	T	H	0.0000
368	C	H	0.0000
369	L	H	0.0000
370	V	H	0.0000
371	K	H	-0.4838
372	G	H	-0.9083
373	F	H	0.0000
374	Y	H	-1.1387
375	P	H	0.0000
376	S	H	-0.3970
377	D	H	-1.0722
378	I	H	0.0000
379	A	H	-0.5277
380	V	H	-0.1674
381	E	H	-1.1382
382	W	H	0.0000
383	E	H	-2.2082
384	S	H	0.0000
385	N	H	-1.8076
386	G	H	-1.8063
387	Q	H	-2.3765
388	P	H	-2.0568
389	E	H	-1.9586
390	N	H	-2.0674
391	N	H	-1.4410
392	Y	H	-0.7078
393	K	H	-0.2768
394	T	H	-0.0246
395	T	H	0.0000
396	P	H	0.0027
397	P	H	0.1329
398	V	H	0.5840
399	L	H	0.7214
400	D	H	-0.3753
401	S	H	-0.9657
402	D	H	-1.8518
403	G	H	-0.8073
404	S	H	-0.6311
405	F	H	0.2718
406	F	H	0.0000
407	L	H	0.0000
408	Y	H	0.0000
409	S	H	0.0000
410	K	H	0.0000
411	L	H	0.0000
412	T	H	-1.0642
413	V	H	0.0000
414	D	H	-2.9876
415	K	H	-3.0450
416	S	H	-2.3563
417	R	H	-2.0423
418	W	H	0.0000
419	Q	H	-2.1632
420	Q	H	-1.8034
421	G	H	-0.4332
422	N	H	-0.3733
423	V	H	0.4375
424	F	H	0.0000
425	S	H	-1.0325
426	C	H	0.0000
427	S	H	-0.7076
428	V	H	0.0000
429	M	H	-0.3048
430	H	H	0.0000
431	E	H	-1.3705
432	A	H	-1.6326
433	L	H	0.0000
434	H	H	-1.7677
435	N	H	-1.6818
436	H	H	-0.9682
437	Y	H	0.1455
438	T	H	-0.6006
439	Q	H	-1.4317
440	K	H	-1.3357
441	S	H	-0.6575
442	L	H	0.0000
443	S	H	0.6269
444	L	H	0.9200
445	S	H	-0.5580
446	P	H	-0.7357
447	G	H	-0.6602
1	D	M	-2.0710
2	I	M	-1.5033
3	Q	M	-1.8283
4	M	M	0.0000
5	T	M	-0.9888
6	Q	M	0.0000
7	S	M	-0.5417
8	P	M	-0.3763
9	S	M	-0.6876
10	S	M	-0.5124
11	L	M	-0.3747
12	S	M	-0.8108
13	A	M	-1.1532
14	S	M	-1.1282
15	V	M	-0.4598
16	G	M	-1.0399
17	D	M	-2.5249
18	R	M	-2.7289
19	V	M	0.0000
20	T	M	-0.5350
21	I	M	0.0000
22	T	M	-0.6911
23	C	M	0.0000
24	R	M	-2.1130
25	A	M	0.0000
26	S	M	-2.1361
27	Q	M	-2.7840
28	D	M	-2.9282
29	I	M	0.0000
30	S	M	-1.2395
31	N	M	-1.0255
32	Y	M	-0.8304
33	L	M	0.0000
34	A	M	0.0000
35	W	M	0.0000
36	Y	M	0.0000
37	Q	M	0.0000
38	Q	M	-1.5005
39	K	M	-1.9084
40	P	M	-1.6567
41	G	M	-1.8126
42	K	M	-2.6709
43	A	M	-1.7998
44	P	M	0.0000
45	K	M	-1.8906
46	L	M	0.0000
47	L	M	0.0000
48	I	M	0.0000
49	Y	M	0.0000
50	Y	M	-0.1746
51	T	M	0.0000
52	S	M	-0.6277
53	K	M	-0.9958
54	I	M	0.5172
55	H	M	-0.0797
56	S	M	-0.3240
57	G	M	-0.3689
58	V	M	-0.1959
59	P	M	-0.1951
60	S	M	-0.2452
61	R	M	-0.7733
62	F	M	0.0000
63	S	M	-0.3923
64	G	M	-0.3783
65	S	M	-0.8881
66	G	M	-1.0771
67	S	M	-1.4901
68	G	M	-1.9114
69	T	M	-2.4131
70	D	M	-2.7102
71	Y	M	0.0000
72	T	M	-0.8163
73	F	M	0.0000
74	T	M	-0.6226
75	I	M	0.0000
76	S	M	-1.5757
77	S	M	-1.4938
78	L	M	0.0000
79	Q	M	-0.9183
80	P	M	-1.5602
81	E	M	-2.3006
82	D	M	0.0000
83	I	M	0.0000
84	A	M	0.0000
85	T	M	-0.7252
86	Y	M	0.0000
87	Y	M	0.0000
88	C	M	0.0000
89	Q	M	0.0000
90	Q	M	0.0000
91	G	M	0.0000
92	N	M	-1.3272
93	T	M	-0.3603
94	F	M	0.3065
95	P	M	-0.1135
96	Y	M	0.0000
97	T	M	-0.5858
98	F	M	0.0000
99	G	M	0.0000
100	Q	M	-1.5007
101	G	M	0.0000
102	T	M	0.0000
103	K	M	-1.0522
104	V	M	0.0000
105	E	M	-1.3458
106	I	M	0.0000
107	K	M	-1.7802
108	R	M	-1.2192
109	T	M	-0.1604
110	V	M	0.5212
111	A	M	0.1503
112	A	M	-0.1722
113	P	M	0.0000
114	S	M	-0.2001
115	V	M	0.0000
116	F	M	0.0000
117	I	M	0.0000
118	F	M	0.0000
119	P	M	0.0000
120	P	M	0.0000
121	S	M	0.0000
122	D	M	-2.7322
123	E	M	-2.4665
124	Q	M	0.0000
125	L	M	-1.7885
126	K	M	-2.7279
127	S	M	-1.6410
128	G	M	-1.2728
129	T	M	-0.9600
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	0.0000
138	N	M	-0.7215
139	F	M	0.0000
140	Y	M	-1.0938
141	P	M	-1.7712
142	R	M	-2.8493
143	E	M	-3.1726
144	A	M	-2.2810
145	K	M	-2.2291
146	V	M	-1.0476
147	Q	M	-0.5042
148	W	M	0.0000
149	K	M	-0.5437
150	V	M	0.0000
151	D	M	-1.4127
152	N	M	-1.4398
153	A	M	-0.3642
154	L	M	0.6190
155	Q	M	-0.3705
156	S	M	-0.7859
157	G	M	-1.4020
158	N	M	-1.7909
159	S	M	-1.4968
160	Q	M	-1.3452
161	E	M	-1.6864
162	S	M	-0.6687
163	V	M	-0.7060
164	T	M	-1.0168
165	E	M	-2.2649
166	Q	M	0.0000
167	D	M	-2.2647
168	S	M	-2.4554
169	K	M	-2.6605
170	D	M	-2.0618
171	S	M	-2.0576
172	T	M	0.0000
173	Y	M	0.0000
174	S	M	0.0000
175	L	M	0.0000
176	S	M	-0.3983
177	S	M	0.0000
178	T	M	-0.6869
179	L	M	0.0000
180	T	M	-0.4931
181	L	M	-0.6362
182	S	M	-0.6796
183	K	M	-1.6663
184	A	M	-1.7477
185	D	M	-1.7634
186	Y	M	0.0000
187	E	M	-1.8874
188	K	M	-2.3992
189	H	M	-1.5543
190	K	M	-1.0512
191	V	M	-0.6636
192	Y	M	0.0000
193	A	M	-0.4513
194	C	M	0.0000
195	E	M	0.0000
196	V	M	0.0000
197	T	M	-1.0178
198	H	M	-1.6461
199	Q	M	-1.5164
200	G	M	-0.6132
201	L	M	-0.4071
202	S	M	-0.4728
203	S	M	-0.3926
204	P	M	-0.3387
205	V	M	0.3701
206	T	M	-0.1361
207	K	M	-0.5240
208	S	M	-0.4782
209	F	M	0.0000
210	N	M	-0.9853
211	R	M	-1.1510
212	G	M	-1.6051
213	E	M	-2.2384
1	Q	K	-1.2784
2	V	K	-0.6384
3	Q	K	-1.5634
4	L	K	0.0000
5	Q	K	-2.0204
6	Q	K	0.0000
7	S	K	-1.1460
8	G	K	-1.3124
9	G	K	-1.0241
10	E	K	-1.3432
11	L	K	-0.7056
12	A	K	0.0000
13	K	K	-2.2856
14	P	K	-1.8935
15	G	K	-1.4435
16	A	K	-1.1197
17	S	K	-1.3170
18	V	K	0.0000
19	K	K	-2.0475
20	V	K	0.0000
21	S	K	0.0000
22	C	K	0.0000
23	K	K	-1.6309
24	A	K	0.0000
25	S	K	-1.1571
26	G	K	-0.7871
27	Y	K	-0.1897
28	T	K	-0.0289
29	F	K	0.0000
30	S	K	-0.3086
31	S	K	0.0313
32	F	K	1.0660
33	W	K	1.1179
34	M	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	-0.4978
40	A	K	0.0000
41	P	K	-1.1526
42	G	K	-1.4567
43	Q	K	-1.7747
44	G	K	-1.1678
45	L	K	-0.5895
46	E	K	-0.3153
47	W	K	0.0000
48	I	K	0.0000
49	G	K	0.0000
50	Y	K	0.5214
51	I	K	0.0000
52	N	K	0.0590
53	P	K	0.0000
54	R	K	-2.0072
55	S	K	-0.9066
56	G	K	-0.3754
57	Y	K	0.7819
58	T	K	0.4048
59	E	K	-0.3424
60	Y	K	-0.6060
61	N	K	0.0000
62	E	K	-1.6648
63	I	K	0.2842
64	F	K	0.0000
65	R	K	-2.7237
66	D	K	-2.7634
67	K	K	-1.6568
68	A	K	0.0000
69	T	K	-1.2978
70	M	K	0.0000
71	T	K	-0.3024
72	T	K	-0.6246
73	D	K	-1.0560
74	T	K	-1.0124
75	S	K	-0.6527
76	T	K	-0.5129
77	S	K	-0.7973
78	T	K	0.0000
79	A	K	0.0000
80	Y	K	-0.5206
81	M	K	0.0000
82	E	K	-1.5859
83	L	K	0.0000
84	S	K	-1.4171
85	S	K	-1.1841
86	L	K	0.0000
87	R	K	-3.0158
88	S	K	-2.2787
89	E	K	-2.6505
90	D	K	-1.7306
91	T	K	-1.1236
92	A	K	0.0000
93	V	K	0.0535
94	Y	K	0.0000
95	Y	K	0.0000
96	C	K	0.0000
97	A	K	0.0000
98	S	K	0.0000
99	F	K	0.9421
100	L	K	0.4661
101	G	K	-0.6236
102	R	K	-1.1624
103	G	K	0.0000
104	A	K	0.0000
105	M	K	0.0000
106	D	K	0.0000
107	Y	K	0.5401
108	W	K	-0.3804
109	G	K	-1.4139
110	Q	K	-1.8981
111	G	K	-1.0899
112	T	K	0.0000
113	T	K	-0.4418
114	V	K	0.0000
115	T	K	-0.9157
116	V	K	0.0000
117	S	K	-1.5223
118	S	K	-0.6244
119	A	K	0.0000
120	S	K	-0.7605
121	T	K	-0.8456
122	K	K	-1.0865
123	G	K	-1.3176
124	P	K	0.0000
125	S	K	-0.4524
126	V	K	0.0000
127	F	K	0.0000
128	P	K	0.0000
129	L	K	0.0000
130	A	K	0.0000
131	P	K	0.0000
132	S	K	-0.8282
133	S	K	-0.7507
134	K	K	-1.1159
135	S	K	0.0000
136	T	K	-0.7080
137	S	K	-0.8267
138	G	K	-0.8804
139	G	K	-0.8988
140	T	K	-0.6248
141	A	K	0.0000
142	A	K	0.0000
143	L	K	0.0000
144	G	K	0.0000
145	C	K	0.0000
146	L	K	0.0000
147	V	K	0.0000
148	K	K	0.0000
149	D	K	-0.2635
150	Y	K	0.0000
151	F	K	0.0811
152	P	K	0.0000
153	E	K	-0.9800
154	P	K	-1.0690
155	V	K	-0.5671
156	T	K	-0.4148
157	V	K	-0.1358
158	S	K	-0.3956
159	W	K	0.0000
160	N	K	-0.8767
161	S	K	-0.7764
162	G	K	-0.5476
163	A	K	-0.1897
164	L	K	0.0626
165	T	K	-0.1045
166	S	K	-0.1466
167	G	K	-0.1601
168	V	K	0.2113
169	H	K	-0.1030
170	T	K	0.0416
171	F	K	0.0000
172	P	K	-0.3974
173	A	K	0.3160
174	V	K	0.7134
175	L	K	1.6108
176	Q	K	0.4409
177	S	K	-0.0007
178	S	K	-0.1756
179	G	K	0.2077
180	L	K	0.5327
181	Y	K	0.7940
182	S	K	0.0000
183	L	K	0.0000
184	S	K	0.0000
185	S	K	0.0000
186	V	K	0.0000
187	V	K	0.0000
188	T	K	-0.1150
189	V	K	0.0000
190	P	K	-0.5457
191	S	K	-0.5741
192	S	K	-0.5978
193	S	K	-0.5559
194	L	K	-0.6293
195	G	K	-1.2654
196	T	K	-1.0293
197	Q	K	-1.5305
198	T	K	-1.2436
199	Y	K	0.0000
200	I	K	-1.4020
201	C	K	0.0000
202	N	K	-1.6829
203	V	K	0.0000
204	N	K	-1.9664
205	H	K	0.0000
206	K	K	-2.8103
207	P	K	-1.8045
208	S	K	-1.8849
209	N	K	-2.5271
210	T	K	-2.0613
211	K	K	-2.7046
212	V	K	-1.6698
213	D	K	-2.8066
214	K	K	-2.4029
215	R	K	-2.7753
216	V	K	0.0000
217	E	K	-2.4569
218	P	K	-1.4544
219	K	K	-1.9670
220	S	K	-1.3769
221	C	K	-0.5599
222	D	K	-1.7621
223	K	K	0.0000
224	T	K	-0.6317
225	H	K	-0.7459
226	T	K	-0.3299
227	C	K	-0.2080
228	P	K	0.0130
229	P	K	-0.2197
230	C	K	-0.3914
231	P	K	-0.4764
232	A	K	-0.3742
233	P	K	-0.5040
234	E	K	-0.4612
235	L	K	0.2216
236	L	K	1.0035
237	G	K	0.3942
238	G	K	-0.3504
239	P	K	0.0000
240	S	K	0.0166
241	V	K	0.0000
242	F	K	1.7559
243	L	K	1.1719
244	F	K	1.6250
245	P	K	0.1140
246	P	K	-1.0921
247	K	K	-2.0478
248	P	K	-1.5667
249	K	K	-1.5589
250	D	K	0.0000
251	T	K	0.0000
252	L	K	0.0000
253	M	K	0.4513
254	I	K	1.4212
255	S	K	0.0608
256	R	K	-1.2266
257	T	K	-0.6146
258	P	K	0.0000
259	E	K	-1.0327
260	V	K	0.0000
261	T	K	0.5928
262	C	K	0.0000
263	V	K	0.0000
264	V	K	0.0000
265	V	K	-0.6406
266	D	K	-1.3112
267	V	K	0.0000
268	S	K	-2.0152
269	H	K	-2.2112
270	E	K	-2.7208
271	D	K	-2.3230
272	P	K	-2.4450
273	E	K	-2.9689
274	V	K	-1.9853
275	K	K	-2.2197
276	F	K	-0.8221
277	N	K	-1.3570
278	W	K	0.0000
279	Y	K	-1.1030
280	V	K	-1.2157
281	D	K	-2.3075
282	G	K	-1.1198
283	V	K	0.2090
284	E	K	-1.4884
285	V	K	-0.9586
286	H	K	-1.8782
287	N	K	-2.2199
288	A	K	-1.7808
289	K	K	-2.4204
290	T	K	-1.5111
291	K	K	-2.2303
292	P	K	-2.0708
293	R	K	-3.2703
294	E	K	-3.6735
295	E	K	-3.2358
296	Q	K	-1.5320
297	Y	K	0.1795
298	N	K	-1.0650
299	S	K	-1.3211
300	T	K	-1.8346
301	Y	K	-2.2806
302	R	K	-2.2782
303	V	K	0.0000
304	V	K	-0.7934
305	S	K	0.0000
306	V	K	0.0000
307	L	K	0.0000
308	T	K	-0.5443
309	V	K	0.3377
310	L	K	1.2269
311	H	K	0.0000
312	Q	K	-0.9978
313	D	K	-1.3115
314	W	K	0.0000
315	L	K	-0.8946
316	N	K	-1.9980
317	G	K	-1.9382
318	K	K	-2.4637
319	E	K	-2.9265
320	Y	K	0.0000
321	K	K	-2.0802
322	C	K	0.0000
323	K	K	-1.6503
324	V	K	0.0000
325	S	K	-1.5280
326	N	K	0.0000
327	K	K	-2.2682
328	A	K	-0.6667
329	L	K	0.0000
330	P	K	-0.4207
331	A	K	-0.6297
332	P	K	-1.1278
333	I	K	-1.0449
334	E	K	-2.4325
335	K	K	-1.4167
336	T	K	-1.0862
337	I	K	-0.5197
338	S	K	-1.2636
339	K	K	-1.3938
340	A	K	-1.4389
341	K	K	-2.2369
342	G	K	-2.0749
343	Q	K	-2.2372
344	P	K	-2.2817
345	R	K	-3.1035
346	E	K	-3.0841
347	P	K	0.0000
348	Q	K	-1.5038
349	V	K	0.0000
350	Y	K	-0.7842
351	T	K	0.0000
352	L	K	0.0000
353	P	K	-0.4107
354	P	K	0.0000
355	S	K	0.0000
356	R	K	-2.2806
357	E	K	-2.5404
358	E	K	0.0000
359	M	K	-1.4128
360	T	K	-1.4449
361	K	K	-2.2646
362	N	K	-2.3479
363	Q	K	-2.1676
364	V	K	0.0000
365	S	K	0.0000
366	L	K	0.0000
367	T	K	0.0000
368	C	K	0.0000
369	L	K	0.0000
370	V	K	0.0000
371	K	K	-0.5156
372	G	K	-1.1005
373	F	K	0.0000
374	Y	K	-1.6076
375	P	K	0.0000
376	S	K	-0.4366
377	D	K	-1.4847
378	I	K	0.0000
379	A	K	0.0000
380	V	K	0.0000
381	E	K	-0.9575
382	W	K	0.0000
383	E	K	-1.5929
384	S	K	0.0000
385	N	K	-1.9548
386	G	K	-1.8646
387	Q	K	-2.3066
388	P	K	-1.7881
389	E	K	-1.6474
390	N	K	-1.7455
391	N	K	-1.1645
392	Y	K	-0.6915
393	K	K	-0.5320
394	T	K	-0.3143
395	T	K	0.0000
396	P	K	-0.1112
397	P	K	0.1130
398	V	K	0.7438
399	L	K	0.8498
400	D	K	0.0000
401	S	K	-0.9758
402	D	K	-1.8593
403	G	K	-0.9322
404	S	K	-0.3190
405	F	K	0.4732
406	F	K	0.0000
407	L	K	0.0000
408	Y	K	0.0000
409	S	K	0.0000
410	K	K	0.0000
411	L	K	0.0000
412	T	K	-0.6589
413	V	K	0.0000
414	D	K	-1.9942
415	K	K	-2.1697
416	S	K	-1.9379
417	R	K	-1.8246
418	W	K	0.0000
419	Q	K	-1.9430
420	Q	K	-2.0352
421	G	K	-1.2731
422	N	K	-0.9166
423	V	K	0.2170
424	F	K	0.0000
425	S	K	-0.8514
426	C	K	0.0000
427	S	K	0.0000
428	V	K	0.0000
429	M	K	0.0000
430	H	K	0.0000
431	E	K	-1.5965
432	A	K	-1.8792
433	L	K	-1.4994
434	H	K	-1.7287
435	N	K	-1.6875
436	H	K	-1.1358
437	Y	K	0.0331
438	T	K	-0.4456
439	Q	K	-1.0677
440	K	K	-1.1392
441	S	K	-0.5934
442	L	K	0.0000
443	S	K	0.2495
444	L	K	0.3956
445	S	K	-0.2457
446	P	K	-0.4522
447	G	K	-0.9942

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	-0.6851	4.3959
4.5	-0.7394	4.3803
5.0	-0.8035	4.3631
5.5	-0.8641	4.3559
6.0	-0.9078	4.3687
6.5	-0.9254	4.4045
7.0	-0.9176	4.4613
7.5	-0.8938	4.5318
8.0	-0.8615	4.6085
8.5	-0.8228	4.6869
9.0	-0.7774	4.7642