Project name: 423cbdb0db6f2d5

Chain sequence(s)	A: EVQLVESGGGLVKPGGSLRLSCAASGFTFSGYGMHWVRQAPGKGLEWVAFISNGSGTIYYADSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARRGVDYWGQGTLVTVSSGGGSGGGSDVVMTQSPLSLPVTLGQPASISCKSSQSLLYSDGKTYLNWLLQRPGQSPRRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCWQSTHFPFTFGQGTKLEIK
Selected Chain(s)	A
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 A 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/423cbdb0db6f2d5/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:15)

• Minimal score value: -2.8771
• Maximal score value: 1.773
• Average score: -0.5837
• Total score value: -136.5805

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	E	A	-2.1887
2	V	A	-1.3647
3	Q	A	-1.3978
4	L	A	0.0000
5	V	A	0.8353
6	E	A	0.0000
7	S	A	-0.2322
8	G	A	-0.7875
9	G	A	0.1516
10	G	A	0.6693
11	L	A	1.3506
12	V	A	-0.2417
13	K	A	-1.8394
14	P	A	-1.8485
15	G	A	-1.4906
16	G	A	-1.0941
17	S	A	-1.3689
18	L	A	-1.1205
19	R	A	-2.2478
20	L	A	0.0000
21	S	A	-0.4794
22	C	A	0.0000
23	A	A	-0.1790
24	A	A	0.0000
25	S	A	-1.1218
26	G	A	-1.3150
27	F	A	-0.5515
28	T	A	-0.2745
29	F	A	0.0000
30	S	A	-1.0140
31	G	A	-0.7588
32	Y	A	-0.5236
33	G	A	0.0000
34	M	A	0.0000
35	H	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.6047
40	A	A	-0.8763
41	P	A	-1.0734
42	G	A	-1.4534
43	K	A	-2.3646
44	G	A	-1.5238
45	L	A	0.0000
46	E	A	-1.0187
47	W	A	0.0000
48	V	A	0.0000
49	A	A	0.0000
50	F	A	0.0000
51	I	A	0.0000
52	S	A	-0.6359
53	N	A	-1.3851
54	G	A	-1.1024
55	S	A	-0.8011
56	G	A	-0.6230
57	T	A	0.0964
58	I	A	1.0854
59	Y	A	1.0096
60	Y	A	-0.1264
61	A	A	0.0000
62	D	A	-2.6521
63	S	A	-1.8460
64	V	A	0.0000
65	K	A	-2.2935
66	G	A	-1.6178
67	R	A	-1.4197
68	F	A	0.0000
69	T	A	-0.6920
70	I	A	0.0000
71	S	A	-0.3079
72	R	A	-1.0886
73	D	A	-1.5888
74	N	A	-1.8603
75	A	A	-1.3691
76	K	A	-2.2914
77	N	A	-1.7080
78	S	A	-1.0089
79	L	A	0.0000
80	Y	A	-0.6250
81	L	A	0.0000
82	Q	A	-1.5178
83	M	A	0.0000
84	N	A	-1.4395
85	S	A	-1.2815
86	L	A	0.0000
87	R	A	-2.2731
88	A	A	-1.7458
89	E	A	-1.6369
90	D	A	0.0000
91	T	A	-0.0664
92	A	A	0.0000
93	V	A	0.8769
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	R	A	-0.9074
99	R	A	-1.9790
100	G	A	-0.9555
101	V	A	0.0000
102	D	A	-0.8509
103	Y	A	-0.4362
104	W	A	-0.4435
105	G	A	0.0000
106	Q	A	-1.1261
107	G	A	0.0000
108	T	A	0.6376
109	L	A	1.7730
110	V	A	0.0000
111	T	A	0.4120
112	V	A	0.0000
113	S	A	-0.9035
114	S	A	-1.2782
115	G	A	-1.4937
116	G	A	-1.4402
117	G	A	-1.3007
118	S	A	-0.9889
119	G	A	-1.2275
120	G	A	-1.3949
121	G	A	-1.5020
122	S	A	-0.7632
123	D	A	-1.0276
124	V	A	0.1709
125	V	A	0.9165
126	M	A	0.0000
127	T	A	-0.4360
128	Q	A	0.0000
129	S	A	-0.2998
130	P	A	0.1378
131	L	A	0.8065
132	S	A	-0.1047
133	L	A	-0.3235
134	P	A	-0.8764
135	V	A	0.0000
136	T	A	-0.8495
137	L	A	-0.4178
138	G	A	0.0000
139	Q	A	-1.8310
140	P	A	-1.8467
141	A	A	0.0000
142	S	A	-0.7470
143	I	A	0.0000
144	S	A	-0.8783
145	C	A	0.0000
146	K	A	-2.2412
147	S	A	0.0000
148	S	A	-0.8347
149	Q	A	-1.3852
150	S	A	-0.6237
151	L	A	0.0000
152	L	A	1.0175
153	Y	A	0.6756
154	S	A	-0.5342
155	D	A	-1.7808
156	G	A	-1.0279
157	K	A	-0.6755
158	T	A	0.2489
159	Y	A	0.6020
160	L	A	0.0000
161	N	A	0.0000
162	W	A	0.0000
163	L	A	0.0000
164	L	A	0.0000
165	Q	A	-0.9718
166	R	A	-1.5860
167	P	A	-0.9402
168	G	A	-1.2597
169	Q	A	-1.6355
170	S	A	-1.1589
171	P	A	0.0000
172	R	A	-1.1374
173	R	A	0.0000
174	L	A	0.0000
175	I	A	0.0000
176	Y	A	0.1201
177	L	A	0.0828
178	V	A	0.0000
179	S	A	-0.5662
180	K	A	-0.8507
181	L	A	-0.4818
182	D	A	-0.7500
183	S	A	-0.6017
184	G	A	-0.7813
185	V	A	0.0000
186	P	A	-1.1122
187	D	A	-2.1561
188	R	A	-2.0090
189	F	A	0.0000
190	S	A	-1.1383
191	G	A	-0.6272
192	S	A	-0.8440
193	G	A	-1.1400
194	S	A	-0.7656
195	G	A	-0.7611
196	T	A	-1.5566
197	D	A	-2.3091
198	F	A	0.0000
199	T	A	-1.0640
200	L	A	0.0000
201	K	A	-1.5575
202	I	A	0.0000
203	S	A	-2.1890
204	R	A	-2.8771
205	V	A	0.0000
206	E	A	-1.7111
207	A	A	-0.9224
208	E	A	-2.0106
209	D	A	0.0000
210	V	A	-0.7927
211	G	A	0.0000
212	V	A	-0.4017
213	Y	A	0.0000
214	Y	A	0.0000
215	C	A	0.0000
216	W	A	0.0000
217	Q	A	0.0000
218	S	A	0.3922
219	T	A	0.0000
220	H	A	0.2252
221	F	A	0.7895
222	P	A	0.1322
223	F	A	0.5537
224	T	A	0.2636
225	F	A	0.1336
226	G	A	0.0000
227	Q	A	-0.9935
228	G	A	0.0000
229	T	A	0.0000
230	K	A	-0.9889
231	L	A	0.0000
232	E	A	-1.2022
233	I	A	-0.3435
234	K	A	-1.4604

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	-0.5812	2.2309
4.5	-0.6177	2.2309
5.0	-0.6579	2.2309
5.5	-0.6941	2.2309
6.0	-0.7178	2.2309
6.5	-0.7234	2.2309
7.0	-0.7118	2.2309
7.5	-0.6888	2.2309
8.0	-0.6586	2.2309
8.5	-0.6224	2.2309
9.0	-0.5803	2.2309