Project name: cb870354c7293bb

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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb870354c7293bb/tmp/folded.pdb                (00:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:05)

• Minimal score value: -2.7122
• Maximal score value: 2.1758
• Average score: -0.4459
• Total score value: -101.6585

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	-1.9415
4	V	C	-0.8795
5	Q	C	-0.8178
6	L	C	0.0000
7	L	C	0.4560
8	E	C	0.0000
9	S	C	-0.3836
10	G	C	-0.5835
11	G	C	0.0914
12	G	C	0.7802
13	L	C	1.3077
14	V	C	0.0000
15	Q	C	-1.3927
16	P	C	-1.6529
17	G	C	-1.4116
18	G	C	-1.1297
19	S	C	-1.1072
20	L	C	-1.0704
21	R	C	-2.0615
22	L	C	0.0000
23	S	C	-0.5075
24	C	C	0.0000
25	A	C	-0.2191
26	A	C	0.0000
27	S	C	-0.8875
28	G	C	-0.9917
29	F	C	-0.1871
30	T	C	0.2059
31	F	C	0.0000
32	S	C	-0.0348
33	Y	C	1.5428
34	Y	C	0.0000
35	Y	C	0.8885
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	-0.6550
42	A	C	-1.0677
43	P	C	-0.8504
44	G	C	-1.4643
45	K	C	-2.3295
46	G	C	-1.5736
47	L	C	0.0000
48	E	C	-1.0829
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	0.2565
56	S	C	-0.1880
57	S	C	-0.2534
58	G	C	-0.0062
59	Y	C	1.0223
60	T	C	0.5273
61	Y	C	0.1037
62	Y	C	-0.8319
63	A	C	-1.5443
64	D	C	-2.6213
65	S	C	-1.7470
66	V	C	0.0000
67	K	C	-2.5092
68	G	C	-1.6315
69	R	C	0.0000
70	F	C	0.0000
71	T	C	-0.7574
72	I	C	0.0000
73	S	C	-0.4570
74	R	C	-0.9445
75	D	C	-1.5019
76	N	C	-1.5001
77	S	C	-1.5807
78	K	C	-2.3475
79	N	C	-1.6746
80	T	C	-1.0090
81	L	C	0.0000
82	Y	C	-0.5421
83	L	C	0.0000
84	Q	C	-1.1768
85	M	C	0.0000
86	N	C	-1.3154
87	S	C	-1.2075
88	L	C	0.0000
89	R	C	-2.3277
90	A	C	-1.7669
91	E	C	-2.2313
92	D	C	0.0000
93	T	C	-0.3953
94	A	C	0.0000
95	V	C	0.7038
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	1.8658
103	Y	C	2.1758
104	G	C	1.3930
105	Y	C	0.0000
106	Y	C	1.7064
107	Y	C	1.9303
108	S	C	0.0000
109	H	C	0.0000
110	M	C	0.0000
111	D	C	0.0000
112	Y	C	0.5722
113	W	C	-0.0143
114	G	C	0.0000
115	Q	C	-1.3061
116	G	C	-0.3116
117	T	C	0.4621
118	L	C	1.6142
119	V	C	0.0000
120	T	C	0.2755
121	V	C	0.0000
122	S	C	-0.4725
123	S	C	-0.6657
139	D	C	-2.4137
140	I	C	0.0000
141	Q	C	-2.2581
142	M	C	0.0000
143	T	C	-1.2973
144	Q	C	0.0000
145	S	C	-0.7611
146	P	C	-0.6567
147	S	C	-0.9025
148	S	C	-1.0686
149	L	C	-0.6274
150	S	C	-0.7251
151	A	C	0.0000
152	S	C	-0.1530
153	V	C	0.6959
154	G	C	-0.6537
155	D	C	-1.5694
156	R	C	-2.2580
157	V	C	0.0000
158	T	C	-0.6022
159	I	C	0.0000
160	T	C	-0.8378
161	C	C	0.0000
162	R	C	-2.7122
163	A	C	0.0000
164	S	C	-1.9003
165	Q	C	-1.8679
166	S	C	-1.1922
167	I	C	0.0000
168	S	C	-0.4585
169	S	C	-0.1718
170	Y	C	0.5489
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	-1.3157
177	K	C	-1.7418
178	P	C	-1.1627
179	G	C	-1.5197
180	K	C	-2.5191
181	A	C	-1.5641
182	P	C	0.0000
183	K	C	-1.3206
184	L	C	0.0000
185	L	C	0.0000
186	I	C	0.0000
187	Y	C	0.5446
188	A	C	0.3574
189	A	C	0.0000
190	S	C	-0.1748
191	S	C	0.1120
192	L	C	0.2769
193	Q	C	-0.2086
194	S	C	-0.4069
195	G	C	-0.5670
196	V	C	0.0000
197	P	C	-0.4085
198	S	C	-0.4663
199	R	C	-0.7879
200	F	C	0.0000
201	S	C	-0.3009
202	G	C	-0.2160
203	S	C	-0.5947
204	G	C	-0.9598
205	S	C	-0.7351
206	G	C	-1.0480
207	T	C	-1.6400
208	D	C	-2.0748
209	F	C	0.0000
210	T	C	-0.7191
211	L	C	0.0000
212	T	C	-0.5980
213	I	C	0.0000
214	S	C	-1.2795
215	S	C	-1.1025
216	L	C	0.0000
217	Q	C	-0.8178
218	P	C	-0.6296
219	E	C	-1.8548
220	D	C	0.0000
221	F	C	-0.5736
222	A	C	0.0000
223	T	C	-1.0528
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	0.0858
231	S	C	-0.1088
232	G	C	0.1408
233	L	C	-0.2618
234	H	C	0.0000
235	T	C	-0.7473
236	F	C	0.0000
237	G	C	0.0000
238	Q	C	-1.6362
239	G	C	0.0000
240	T	C	0.0000
241	K	C	-1.7353
242	L	C	0.0000
243	E	C	-1.0734
244	I	C	0.6776
245	K	C	-0.8471

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	-0.5623	2.4757
4.5	-0.5909	2.4757
5.0	-0.6239	2.4757
5.5	-0.655	2.4757
6.0	-0.6768	2.4757
6.5	-0.6836	2.4757
7.0	-0.6755	2.4756
7.5	-0.6574	2.4754
8.0	-0.6333	2.4747
8.5	-0.6045	2.4723
9.0	-0.5714	2.4651