Project name: 584bffc311091c2

Chain sequence(s)	H: QVQLVQSGAEVKKPGASVKVSCQASGYRFSNFVIHWVRQAPGQRFEWMGWINPYNGNKEFSAKFQDRVTFTADTSANTAYMELRSLRSADTAVYYCARVGPYSWDDSPQDNYYMDVWGKGTTVIVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKAEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK; K: QVQLVQSGAEVKKPGASVKVSCQASGYRFSNFVIHWVRQAPGQRFEWMGWINPYNGNKEFSAKFQDRVTFTADTSANTAYMELRSLRSADTAVYYCARVGPYSWDDSPQDNYYMDVWGKGTTVIVSSASTKGPSVFPLAPSTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKAEPKSCDKCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLS; M: EIVLTQSPGTLSLSPGERATFSCRSSHSIRSRRVAWYQHKPGQAPRLVIHGVSNRASGISDRFSGSGSGTDFTLTITRVEPEDFALYYCQVYGASSYTFGQGTKLERKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLRSPVTKSFNRGEC; L: EIVLTQSPGTLSLSPGERATFSCRSSHSIRSRRVAWYQHKPGQAPRLVIHGVSNRASGISDRFSGSGSGTDFTLTITRVEPEDFALYYCQVYGASSYTFGQGTKLERKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLRSPVTKSFNRGEC
Selected Chain(s)	H,K,L,M
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/584bffc311091c2/tmp/folded.pdb                (00:17:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:26)

• Minimal score value: -4.233
• Maximal score value: 1.5289
• Average score: -0.839
• Total score value: -1116.6997

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	-1.4950
2	V	H	-1.1159
3	Q	H	-1.1425
4	L	H	0.0000
5	V	H	0.6533
6	Q	H	0.0061
7	S	H	-0.7036
8	G	H	-0.6776
9	A	H	-0.6040
10	E	H	-1.2658
11	V	H	-0.2560
12	K	H	-1.7013
13	K	H	-2.4875
14	P	H	-2.3124
15	G	H	-1.9614
16	A	H	-1.5463
17	S	H	-1.7795
18	V	H	0.0000
19	K	H	-2.1279
20	V	H	0.0000
21	S	H	-0.4134
22	C	H	0.0000
23	Q	H	-0.7553
24	A	H	0.0000
25	S	H	-1.2597
26	G	H	-1.4447
27	Y	H	-1.5583
28	R	H	-2.3223
29	F	H	0.0000
30	S	H	-1.0829
31	N	H	-1.3996
32	F	H	-0.5235
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	-0.9095
40	A	H	-0.8728
41	P	H	-0.9715
42	G	H	-1.4359
43	Q	H	-2.0793
44	R	H	-1.7909
45	F	H	0.0000
46	E	H	-0.9789
47	W	H	0.0000
48	M	H	0.0000
49	G	H	0.0000
50	W	H	0.0000
51	I	H	0.0000
52	N	H	-1.1196
52A	P	H	-0.9112
53	Y	H	-0.0051
54	N	H	-1.3097
55	G	H	-1.4781
56	N	H	-2.1554
57	K	H	-1.9318
58	E	H	-1.2956
59	F	H	-1.1018
60	S	H	-1.1354
61	A	H	-1.4204
62	K	H	-2.2908
63	F	H	0.0000
64	Q	H	-2.3314
65	D	H	-2.7991
66	R	H	-2.1493
67	V	H	0.0000
68	T	H	-1.0868
69	F	H	0.0000
70	T	H	-0.5478
71	A	H	-0.7552
72	D	H	-1.0099
73	T	H	-0.8622
74	S	H	-0.6467
75	A	H	-0.7467
76	N	H	-1.3591
77	T	H	0.0000
78	A	H	0.0000
79	Y	H	-0.5154
80	M	H	0.0000
81	E	H	-1.5767
82	L	H	0.0000
82A	R	H	-2.2824
82B	S	H	-1.6403
82C	L	H	0.0000
83	R	H	-2.7069
84	S	H	-1.5520
85	A	H	-0.6428
86	D	H	0.0000
87	T	H	-0.2624
88	A	H	0.0000
89	V	H	0.0213
90	Y	H	0.0000
91	Y	H	0.0000
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	-0.0042
98	Y	H	0.2780
99	S	H	-0.0287
100	W	H	0.2021
100A	D	H	-1.4977
100B	D	H	-1.2473
100C	S	H	-0.8740
100D	P	H	-0.7875
100E	Q	H	-0.6536
100F	D	H	-1.2114
100G	N	H	0.0000
100H	Y	H	0.0000
100I	Y	H	0.0000
100J	M	H	0.0000
101	D	H	-0.4000
102	V	H	-0.2051
103	W	H	0.0000
104	G	H	0.0000
105	K	H	-1.7880
106	G	H	-0.8744
107	T	H	0.0000
108	T	H	-0.3210
109	V	H	0.0000
110	I	H	-0.4728
111	V	H	0.0000
112	S	H	-1.2301
113	S	H	-1.1877
114	A	H	-0.7691
115	S	H	-0.7056
116	T	H	-0.7702
117	K	H	-1.3622
118	G	H	-1.3756
119	P	H	-0.6545
120	S	H	-0.1828
121	V	H	0.0000
122	F	H	-0.5315
123	P	H	-1.1943
124	L	H	0.0000
125	A	H	-1.1908
126	P	H	-1.0691
127	S	H	-1.4071
128	S	H	-1.2490
129	K	H	-1.9549
130	S	H	-1.3715
133	T	H	-1.0837
134	S	H	-0.8885
135	G	H	-0.8651
136	G	H	-0.8986
137	T	H	-0.5862
138	A	H	-0.5167
139	A	H	0.0000
140	L	H	0.0000
141	G	H	0.0000
142	C	H	0.0000
143	L	H	0.0000
144	V	H	0.0000
145	K	H	0.0000
146	D	H	-0.4253
147	Y	H	0.0000
148	F	H	0.0000
149	P	H	-0.5358
150	E	H	-0.9202
151	P	H	-0.8943
152	V	H	-0.7024
153	T	H	-0.5218
154	V	H	-0.0642
156	S	H	-0.2938
157	W	H	0.0000
162	N	H	-0.7068
163	S	H	-0.6005
164	G	H	-0.5914
165	A	H	-0.2730
166	L	H	-0.0415
167	T	H	-0.2031
168	S	H	-0.2105
169	G	H	-0.2374
171	V	H	0.1021
172	H	H	0.0100
173	T	H	0.1445
174	F	H	0.0000
175	P	H	-0.1205
176	A	H	0.1914
177	V	H	0.2212
178	L	H	1.0210
179	Q	H	0.1461
180	S	H	-0.0807
182	S	H	-0.2028
183	G	H	0.0129
184	L	H	0.0528
185	Y	H	0.4288
186	S	H	0.1157
187	L	H	0.0000
188	S	H	0.0000
189	S	H	0.0000
190	V	H	0.0000
191	V	H	0.0000
192	T	H	-0.1127
193	V	H	0.0000
194	P	H	-0.4690
195	S	H	-0.6198
196	S	H	-0.5106
197	S	H	-0.6333
198	L	H	-0.7869
199	G	H	-1.0159
200	T	H	-0.8163
203	Q	H	-1.4404
205	T	H	-1.2278
206	Y	H	0.0000
207	I	H	-1.0936
208	C	H	0.0000
209	N	H	-1.0730
210	V	H	0.0000
211	N	H	-1.5681
212	H	H	0.0000
213	K	H	-2.7830
214	P	H	-1.7368
215	S	H	-1.9264
216	N	H	-2.5997
217	T	H	-2.0691
218	K	H	-2.3763
219	V	H	-0.9633
220	D	H	-1.5286
221	K	H	-1.5296
222	K	H	-2.3270
225	A	H	0.0000
226	E	H	-2.9975
227	P	H	-2.0905
228	K	H	-2.6051
229	S	H	-1.8387
230	C	H	-1.4018
232	D	H	-3.0228
235	K	H	-3.3394
236	T	H	-2.3546
237	H	H	-2.3929
238	T	H	-1.4234
239	C	H	-0.2333
240	P	H	-0.4355
241	P	H	-0.0011
242	C	H	0.4046
243	P	H	-0.1472
244	A	H	-0.9229
245	P	H	-1.1053
246	E	H	-1.4088
247	L	H	1.1142
248	L	H	1.0847
249	G	H	-0.2082
250	G	H	-0.5352
251	P	H	0.0000
252	S	H	0.0787
253	V	H	0.0000
254	F	H	1.2650
255	L	H	1.0247
256	F	H	1.2608
257	P	H	-0.0733
258	P	H	0.0000
259	K	H	-2.1810
260	P	H	-1.3251
261	K	H	-0.9434
262	D	H	0.0000
263	T	H	0.0000
264	L	H	-0.2750
265	M	H	0.4432
266	I	H	1.3809
267	S	H	-0.0111
268	R	H	-1.4061
269	T	H	-0.7603
270	P	H	0.0000
271	E	H	-1.2384
272	V	H	0.0000
273	T	H	0.4973
274	C	H	0.0000
275	V	H	0.0000
276	V	H	0.0000
277	V	H	-0.8136
278	D	H	-1.2959
279	V	H	0.0000
280	S	H	-1.7851
281	H	H	-2.0488
282	E	H	-2.8526
283	D	H	-2.4049
284	P	H	-2.3489
285	E	H	-2.9309
286	V	H	-1.8546
287	K	H	-2.1315
288	F	H	-1.1990
289	N	H	-1.3490
290	W	H	0.0000
291	Y	H	-1.1141
292	V	H	-0.8520
295	D	H	-1.7903
296	G	H	-0.7680
299	V	H	0.4450
300	E	H	-1.4017
301	V	H	-0.9151
302	H	H	-2.0608
303	N	H	-2.2039
304	A	H	-1.6778
305	K	H	-2.4552
306	T	H	-1.9777
307	K	H	-2.6812
308	P	H	-2.5058
309	R	H	-3.9072
310	E	H	-4.2330
311	E	H	-3.4150
312	Q	H	-1.8484
313	Y	H	0.3423
314	N	H	-0.6594
317	S	H	-0.8896
318	T	H	0.0000
319	Y	H	0.0000
320	R	H	-3.2754
321	V	H	0.0000
322	V	H	0.0000
323	S	H	0.0000
324	V	H	-0.8274
325	L	H	0.0000
326	T	H	-0.7315
327	V	H	0.0000
328	L	H	-0.0253
329	H	H	-0.5855
330	Q	H	-1.6214
331	D	H	-1.6828
332	W	H	0.0000
333	L	H	-1.2895
334	N	H	-2.1917
335	G	H	-2.0306
336	K	H	-2.0586
337	E	H	-2.0922
338	Y	H	0.0000
339	K	H	-1.5727
340	C	H	0.0000
341	K	H	-1.5634
342	V	H	0.0000
343	S	H	-1.3056
344	N	H	0.0000
345	K	H	-2.5056
346	A	H	-1.6329
347	L	H	0.0000
348	P	H	-1.0899
349	A	H	-0.7041
350	P	H	-0.6463
351	I	H	-0.4508
352	E	H	-1.5856
353	K	H	-1.0984
354	T	H	-0.9034
355	I	H	-0.2185
357	S	H	-1.0693
358	K	H	-1.3273
359	A	H	-1.0413
360	K	H	-2.2601
361	G	H	-1.8130
363	Q	H	-1.8447
364	P	H	-1.7836
365	R	H	-1.9011
366	E	H	-2.4153
367	P	H	0.0000
368	Q	H	-1.1067
369	V	H	0.0000
370	Y	H	0.0000
371	T	H	0.0000
372	L	H	0.0000
373	P	H	-0.4338
374	P	H	-0.9138
375	S	H	-1.4979
376	R	H	-2.6301
377	D	H	-2.6632
378	E	H	0.0000
381	L	H	-1.6804
382	T	H	-1.4452
383	K	H	-1.9435
384	N	H	-2.5294
385	Q	H	-2.5771
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	-0.3889
394	G	H	-0.9038
395	F	H	0.0000
396	Y	H	-0.8997
397	P	H	0.0000
398	S	H	-0.2712
399	D	H	-1.1822
400	I	H	0.0000
401	A	H	-0.5000
402	V	H	-0.2444
405	E	H	-0.8933
406	W	H	0.0000
407	E	H	-1.3484
408	S	H	0.0000
410	N	H	-1.6177
411	G	H	-1.5741
414	Q	H	-1.7055
415	P	H	-1.6862
416	E	H	-1.7979
417	N	H	-2.2668
418	N	H	-2.0852
419	Y	H	-1.2772
420	K	H	-1.1021
421	T	H	-0.3493
422	T	H	0.0000
423	P	H	-0.1038
424	P	H	0.1795
425	V	H	0.6630
426	L	H	1.0743
427	D	H	-0.3602
428	S	H	-1.0718
430	D	H	-1.7789
433	G	H	-0.7041
434	S	H	0.0000
435	F	H	0.3391
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	-1.2350
443	V	H	0.0000
444	D	H	-2.8163
445	K	H	-2.5777
446	S	H	-2.1467
447	R	H	-1.9114
448	W	H	0.0000
449	Q	H	-2.3668
450	Q	H	-2.2710
451	G	H	-1.4271
452	N	H	-0.6707
453	V	H	0.6949
454	F	H	0.0000
455	S	H	-0.6171
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	-1.3603
462	A	H	-1.6222
463	L	H	-1.5421
464	H	H	-1.8727
465	N	H	-1.7908
466	H	H	-1.3572
467	Y	H	-0.5411
468	T	H	-0.7216
469	Q	H	-1.0245
470	K	H	-0.9865
471	S	H	-0.3697
472	L	H	0.0000
473	S	H	0.0455
474	L	H	-0.5424
475	S	H	-0.7375
476	P	H	-0.9751
477	G	H	-1.6439
478	K	H	-2.4829
1	Q	K	-1.2236
2	V	K	-0.5965
3	Q	K	-0.8315
4	L	K	0.0000
5	V	K	-0.4735
6	Q	K	-0.7406
7	S	K	-0.9096
8	G	K	-0.6419
9	A	K	-0.2265
10	E	K	-0.4633
11	V	K	0.2126
12	K	K	-1.2623
13	K	K	-2.3327
14	P	K	-2.2920
15	G	K	-2.0509
16	A	K	-1.6613
17	S	K	-2.0514
18	V	K	0.0000
19	K	K	-2.1664
20	V	K	0.0000
21	S	K	-0.6811
22	C	K	0.0000
23	Q	K	-1.3190
24	A	K	0.0000
25	S	K	-1.1467
26	G	K	-1.1295
27	Y	K	-1.3689
28	R	K	-2.2800
29	F	K	0.0000
30	S	K	-1.1571
31	N	K	-1.4191
32	F	K	-0.3741
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	-0.8431
40	A	K	-0.8587
41	P	K	-0.9617
42	G	K	-1.4306
43	Q	K	-2.0640
44	R	K	-1.7858
45	F	K	0.0000
46	E	K	-0.8992
47	W	K	0.0000
48	M	K	0.0000
49	G	K	0.0000
50	W	K	0.0000
51	I	K	0.0000
52	N	K	-1.1066
52A	P	K	0.0000
53	Y	K	-0.0015
54	N	K	-1.4962
55	G	K	-1.5681
56	N	K	-2.1500
57	K	K	-1.6507
58	E	K	-0.7343
59	F	K	-0.2534
60	S	K	0.0000
61	A	K	-1.2816
62	K	K	-2.2489
63	F	K	0.0000
64	Q	K	-2.3533
65	D	K	-3.0038
66	R	K	-2.5579
67	V	K	0.0000
68	T	K	-1.0890
69	F	K	0.0000
70	T	K	-0.4934
71	A	K	-0.5308
72	D	K	-1.1468
73	T	K	-0.8161
74	S	K	-0.6965
75	A	K	-0.9095
76	N	K	-1.6096
77	T	K	0.0000
78	A	K	0.0000
79	Y	K	-0.5140
80	M	K	0.0000
81	E	K	-1.5148
82	L	K	0.0000
82A	R	K	-3.0215
82B	S	K	-2.2849
82C	L	K	0.0000
83	R	K	-2.7602
84	S	K	-1.5078
85	A	K	-0.7106
86	D	K	0.0000
87	T	K	-0.3577
88	A	K	0.0000
89	V	K	-0.0054
90	Y	K	0.0000
91	Y	K	0.0000
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	0.0500
98	Y	K	0.6627
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103	K	M	-0.6071
104	L	M	0.0000
105	E	M	0.0000
106	R	M	-1.0031
107	K	M	-0.6605
108	R	M	0.0000
109	T	M	0.1287
110	V	M	1.0998
111	A	M	0.4030
112	A	M	0.0997
113	P	M	0.0000
114	S	M	-0.2924
115	V	M	0.0000
116	F	M	-0.1410
117	I	M	0.0000
118	F	M	0.0000
119	P	M	-0.8462
120	P	M	0.0000
121	S	M	-1.3915
122	D	M	-2.7534
123	E	M	-2.4836
124	Q	M	0.0000
125	L	M	-2.1368
126	K	M	-2.7202
127	S	M	-1.7971
128	G	M	-1.3381
129	T	M	-1.1225
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	-1.0022
139	F	M	0.0000
140	Y	M	0.0000
141	P	M	-1.3424
142	R	M	-2.6425
143	E	M	-2.9752
144	A	M	-2.3269
145	K	M	-2.6417
146	V	M	-1.5549
147	Q	M	-1.4372
148	W	M	0.0000
149	K	M	-0.8602
150	V	M	-0.7915
151	D	M	-1.7272
152	N	M	-1.4539
153	A	M	-0.2139
154	L	M	0.6997
155	Q	M	-0.4808
156	S	M	-0.8305
157	G	M	-1.4132
158	N	M	-1.8408
159	S	M	-1.8470
160	Q	M	-1.9825
161	E	M	-2.2963
162	S	M	-0.9413
163	V	M	-1.0088
164	T	M	-1.1831
165	E	M	-2.2206
166	Q	M	-1.9649
167	D	M	-1.9265
168	S	M	-1.8883
169	K	M	-2.4280
170	D	M	-1.9110
171	S	M	0.0000
172	T	M	0.0000
173	Y	M	0.0000
174	S	M	0.0000
175	L	M	0.0000
176	S	M	0.0000
177	S	M	0.0000
178	T	M	0.0000
179	L	M	0.0000
180	T	M	-0.6492
181	L	M	-0.9109
182	S	M	-1.3762
183	K	M	-2.4506
184	A	M	-1.9516
185	D	M	-3.0167
186	Y	M	0.0000
187	E	M	-3.2977
188	K	M	-3.5698
189	H	M	-3.0988
190	K	M	-2.9328
191	V	M	-1.6303
192	Y	M	0.0000
193	A	M	-0.9907
194	C	M	0.0000
195	E	M	-1.2498
196	V	M	0.0000
197	T	M	-1.5686
198	H	M	0.0000
199	Q	M	-1.8340
200	G	M	-0.6207
201	L	M	-0.7343
202	R	M	-2.0542
203	S	M	-1.2139
204	P	M	-0.8825
205	V	M	-0.1998
206	T	M	-0.7494
207	K	M	-1.1173
208	S	M	-0.9041
209	F	M	-0.8307
210	N	M	-1.9137
211	R	M	-2.0390
212	G	M	-1.9776
213	E	M	-2.1290
214	C	M	-0.8816

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	-0.7935	4.536
4.5	-0.844	4.536
5.0	-0.9033	4.536
5.5	-0.9586	4.536
6.0	-0.996	4.536
6.5	-1.0062	4.536
7.0	-0.9907	4.536
7.5	-0.9589	4.536
8.0	-0.9185	4.536
8.5	-0.872	4.536
9.0	-0.8192	4.6059