Project name: 2a82af605520ff2

Chain sequence(s)	C: EVQLLESGGGLVQPGGSLRLSCAASGFTFSYYYMGWVRQAPGKGLEWVSGISPSSGYTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARYYYGYYYSHMDYWGQGTLVTVSSDIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRSGLHTFGQGTKLEIK
Selected Chain(s)	C
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 C 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2a82af605520ff2/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)

• Minimal score value: -2.7201
• Maximal score value: 2.1779
• Average score: -0.458
• Total score value: -104.4349

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
3	E	C	-1.9611
4	V	C	-0.9238
5	Q	C	-0.9338
6	L	C	0.0000
7	L	C	0.3353
8	E	C	0.0000
9	S	C	-0.4063
10	G	C	-0.6015
11	G	C	0.0955
12	G	C	0.7823
13	L	C	1.3105
14	V	C	0.0000
15	Q	C	-1.3930
16	P	C	-1.6499
17	G	C	-1.3938
18	G	C	-1.1209
19	S	C	-1.1329
20	L	C	-1.0966
21	R	C	-2.1163
22	L	C	0.0000
23	S	C	-0.5494
24	C	C	0.0000
25	A	C	-0.2748
26	A	C	-0.4572
27	S	C	-0.8343
28	G	C	-0.9775
29	F	C	-0.1842
30	T	C	0.2198
31	F	C	0.0000
32	S	C	-0.0506
33	Y	C	1.5562
34	Y	C	0.0000
35	Y	C	0.9231
36	M	C	0.0000
37	G	C	0.0000
38	W	C	0.0000
39	V	C	0.0000
40	R	C	0.0000
41	Q	C	-0.6247
42	A	C	-1.0583
43	P	C	-0.8487
44	G	C	-1.4639
45	K	C	-2.3157
46	G	C	-1.5510
47	L	C	0.0000
48	E	C	-1.0425
49	W	C	0.0000
50	V	C	0.0000
51	S	C	0.0000
52	G	C	0.0000
53	I	C	0.0000
54	S	C	0.0000
55	P	C	0.2460
56	S	C	-0.2007
57	S	C	-0.2684
58	G	C	-0.0057
59	Y	C	1.0346
60	T	C	0.5518
61	Y	C	0.1505
62	Y	C	-0.8497
63	A	C	0.0000
64	D	C	-2.6695
65	S	C	-1.8286
66	V	C	0.0000
67	K	C	-2.6029
68	G	C	-1.7615
69	R	C	-1.4902
70	F	C	0.0000
71	T	C	-0.8330
72	I	C	0.0000
73	S	C	-0.5176
74	R	C	-1.0366
75	D	C	-1.6668
76	N	C	-1.5655
77	S	C	-1.6251
78	K	C	-2.3839
79	N	C	-1.6913
80	T	C	-1.0662
81	L	C	0.0000
82	Y	C	-0.6220
83	L	C	0.0000
84	Q	C	-1.2709
85	M	C	0.0000
86	N	C	-1.3820
87	S	C	-1.2164
88	L	C	0.0000
89	R	C	-2.4062
90	A	C	-1.8142
91	E	C	-2.2691
92	D	C	0.0000
93	T	C	-0.4125
94	A	C	0.0000
95	V	C	0.7330
96	Y	C	0.0000
97	Y	C	0.0000
98	C	C	0.0000
99	A	C	0.0000
100	R	C	0.0000
101	Y	C	0.0000
102	Y	C	1.8886
103	Y	C	2.1779
104	G	C	1.3750
105	Y	C	0.0000
106	Y	C	1.5758
107	Y	C	1.8934
108	S	C	0.0000
109	H	C	0.0000
110	M	C	0.0000
111	D	C	0.2042
112	Y	C	0.3515
113	W	C	-0.1901
114	G	C	0.0000
115	Q	C	-1.3068
116	G	C	0.0000
117	T	C	0.4883
118	L	C	1.6362
119	V	C	0.0000
120	T	C	0.2674
121	V	C	0.0000
122	S	C	-0.4811
123	S	C	-0.6731
139	D	C	-2.3991
140	I	C	0.0000
141	Q	C	-2.2395
142	M	C	0.0000
143	T	C	-1.2830
144	Q	C	0.0000
145	S	C	-0.7404
146	P	C	-0.6706
147	S	C	-0.9500
148	S	C	-1.1240
149	L	C	-0.5776
150	S	C	-0.6529
151	A	C	0.0000
152	S	C	-0.0686
153	V	C	0.7352
154	G	C	-0.5892
155	D	C	-1.4077
156	R	C	-2.1841
157	V	C	0.0000
158	T	C	-0.5770
159	I	C	0.0000
160	T	C	-0.8510
161	C	C	0.0000
162	R	C	-2.7201
163	A	C	0.0000
164	S	C	-1.8667
165	Q	C	-1.7917
166	S	C	-1.1323
167	I	C	0.0000
168	S	C	-0.4323
169	S	C	-0.1575
170	Y	C	0.5617
171	L	C	0.0000
172	N	C	0.0000
173	W	C	0.0000
174	Y	C	0.0000
175	Q	C	0.0000
176	Q	C	-1.4973
177	K	C	-1.8474
178	P	C	-1.1605
179	G	C	-1.5191
180	K	C	-2.5815
181	A	C	-1.6744
182	P	C	0.0000
183	K	C	-1.9082
184	L	C	0.0000
185	L	C	0.0000
186	I	C	0.0000
187	Y	C	0.5269
188	A	C	0.3710
189	A	C	0.0000
190	S	C	-0.1707
191	S	C	0.1139
192	L	C	0.2912
193	Q	C	-0.3017
194	S	C	-0.4347
195	G	C	-0.5725
196	V	C	0.0000
197	P	C	-0.4174
198	S	C	-0.4611
199	R	C	-0.7878
200	F	C	0.0000
201	S	C	-0.2915
202	G	C	-0.2089
203	S	C	-0.5986
204	G	C	-0.9777
205	S	C	-0.7462
206	G	C	-1.0405
207	T	C	-1.6397
208	D	C	-2.1171
209	F	C	0.0000
210	T	C	-0.7302
211	L	C	0.0000
212	T	C	-0.6009
213	I	C	0.0000
214	S	C	-1.2854
215	S	C	-1.0991
216	L	C	0.0000
217	Q	C	-0.8740
218	P	C	-0.6623
219	E	C	-1.8773
220	D	C	0.0000
221	F	C	-0.6037
222	A	C	0.0000
223	T	C	-1.1687
224	Y	C	0.0000
225	Y	C	0.0000
226	C	C	0.0000
227	Q	C	0.0000
228	Q	C	0.0000
229	S	C	0.0000
230	R	C	0.1454
231	S	C	-0.0785
232	G	C	0.1705
233	L	C	-0.2385
234	H	C	0.0000
235	T	C	-0.7181
236	F	C	0.0000
237	G	C	0.0000
238	Q	C	-1.6088
239	G	C	0.0000
240	T	C	0.0000
241	K	C	-1.9973
242	L	C	0.0000
243	E	C	-1.0701
244	I	C	0.7029
245	K	C	-0.7975

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	-0.591	2.4919
4.5	-0.619	2.4875
5.0	-0.651	2.483
5.5	-0.6813	2.4784
6.0	-0.7023	2.4738
6.5	-0.7079	2.4693
7.0	-0.6977	2.4648
7.5	-0.6764	2.4606
8.0	-0.6479	2.4567
8.5	-0.6139	2.4526
9.0	-0.5755	2.4453