Project name: ab568b6c0ea4c3a

Chain sequence(s)	A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSSYAMSWVRQAPGKGLEWVSAINSQGKSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARWGDEGFDIWGQGTLVTVSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCRASQGISNWLAWYQQKPGKAPKLLIYGASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSSFPTTFGQGTKVEIK
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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab568b6c0ea4c3a/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)

• Minimal score value: -2.7433
• Maximal score value: 1.7855
• Average score: -0.6491
• Total score value: -155.1239

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	-1.8491
2	V	A	-0.7067
3	Q	A	-0.6221
4	L	A	0.0000
5	L	A	0.7317
6	E	A	0.0000
7	S	A	-0.2844
8	G	A	-0.6893
9	G	A	0.1947
10	G	A	0.6645
11	L	A	1.3788
12	V	A	0.0000
13	Q	A	-1.4813
14	P	A	-1.8162
15	G	A	-1.3725
16	G	A	-0.9726
17	S	A	-1.2227
18	L	A	-0.7411
19	R	A	-1.7494
20	L	A	0.0000
21	S	A	-0.4136
22	C	A	0.0000
23	A	A	-0.1720
24	A	A	0.0000
25	S	A	-0.6226
26	G	A	-0.9598
27	F	A	-0.3258
28	T	A	-0.2013
29	F	A	0.0000
30	S	A	-0.9329
31	S	A	-0.4532
32	Y	A	-0.2851
33	A	A	-0.4259
34	M	A	0.0000
35	S	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	0.0000
39	Q	A	-0.5863
40	A	A	-1.0179
41	P	A	-1.1503
42	G	A	-1.4437
43	K	A	-2.3728
44	G	A	-1.5859
45	L	A	0.0000
46	E	A	-1.0843
47	W	A	0.0000
48	V	A	0.0000
49	S	A	0.0000
50	A	A	0.0000
51	I	A	0.0000
52	N	A	-1.6775
53	S	A	-1.4467
54	Q	A	-2.3211
55	G	A	-2.1751
56	K	A	-2.4828
57	S	A	-1.3496
58	T	A	-0.3948
59	Y	A	0.4194
60	Y	A	-0.3654
61	A	A	-1.1655
62	D	A	-2.7433
63	S	A	-1.9679
64	V	A	0.0000
65	K	A	-2.5664
66	G	A	-1.7686
67	R	A	-1.5594
68	F	A	0.0000
69	T	A	-0.7714
70	I	A	0.0000
71	S	A	-0.7333
72	R	A	-1.4616
73	D	A	-1.7336
74	N	A	-1.9690
75	S	A	-1.6289
76	K	A	-2.3882
77	N	A	-1.7826
78	T	A	-1.0672
79	L	A	0.0000
80	Y	A	-0.5185
81	L	A	0.0000
82	Q	A	-1.1975
83	M	A	0.0000
84	N	A	-1.3890
85	S	A	-1.2082
86	L	A	0.0000
87	R	A	-2.2707
88	A	A	-1.8573
89	E	A	-2.3627
90	D	A	0.0000
91	T	A	-0.3532
92	A	A	0.0000
93	V	A	0.8721
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	R	A	0.0000
99	W	A	-0.2662
100	G	A	-0.8907
101	D	A	-1.9538
102	E	A	-1.1501
103	G	A	0.0000
104	F	A	0.0000
105	D	A	-0.6923
106	I	A	0.0900
107	W	A	0.0000
108	G	A	0.0000
109	Q	A	-1.4096
110	G	A	0.0000
111	T	A	0.5988
112	L	A	1.7855
113	V	A	0.0000
114	T	A	0.3421
115	V	A	0.0000
116	S	A	-0.6749
117	S	A	-1.2933
118	G	A	-1.2096
119	G	A	-1.1014
120	G	A	-1.1648
121	G	A	-1.1846
122	S	A	-0.9505
123	G	A	-1.4231
124	G	A	-1.1916
125	G	A	-1.4104
126	G	A	-1.2113
127	S	A	-1.0183
128	G	A	-1.1975
129	G	A	-1.6397
130	G	A	-1.3992
131	G	A	-1.4812
132	S	A	-1.1773
133	D	A	-1.3477
134	I	A	-0.9927
135	Q	A	-1.9030
136	M	A	0.0000
137	T	A	-1.3056
138	Q	A	0.0000
139	S	A	-0.8428
140	P	A	-0.6718
141	S	A	-0.9808
142	S	A	-1.3105
143	L	A	-0.8906
144	S	A	-1.0497
145	A	A	0.0000
146	S	A	-0.1651
147	V	A	0.7628
148	G	A	-0.6024
149	D	A	-1.4283
150	R	A	-2.1700
151	V	A	0.0000
152	T	A	-0.6109
153	I	A	0.0000
154	T	A	-0.7630
155	C	A	0.0000
156	R	A	-2.5912
157	A	A	0.0000
158	S	A	-1.8282
159	Q	A	-2.1409
160	G	A	-1.5073
161	I	A	0.0000
162	S	A	-0.7250
163	N	A	-0.5489
164	W	A	0.3868
165	L	A	0.0000
166	A	A	0.0000
167	W	A	0.0000
168	Y	A	0.0000
169	Q	A	0.0000
170	Q	A	0.0000
171	K	A	-2.0285
172	P	A	-1.3225
173	G	A	-1.6992
174	K	A	-2.7082
175	A	A	-1.7094
176	P	A	0.0000
177	K	A	-1.6578
178	L	A	0.0000
179	L	A	0.0000
180	I	A	0.0000
181	Y	A	-0.0659
182	G	A	0.0000
183	A	A	0.0000
184	S	A	-0.2694
185	S	A	-0.0064
186	L	A	0.2895
187	Q	A	-0.3764
188	S	A	-0.4061
189	G	A	-0.5145
190	V	A	-0.3687
191	P	A	-0.3446
192	S	A	-0.3875
193	R	A	-0.7651
194	F	A	0.0000
195	S	A	-0.3192
196	G	A	-0.2700
197	S	A	-0.7409
198	G	A	-1.1356
199	S	A	-1.1099
200	G	A	-1.2964
201	T	A	-1.8389
202	D	A	-2.1435
203	F	A	0.0000
204	T	A	-0.7210
205	L	A	0.0000
206	T	A	-0.6011
207	I	A	0.0000
208	S	A	-1.2735
209	S	A	-1.0465
210	L	A	0.0000
211	Q	A	-0.8017
212	P	A	-0.6588
213	E	A	-1.5675
214	D	A	0.0000
215	F	A	-0.7362
216	A	A	0.0000
217	T	A	0.0000
218	Y	A	0.0000
219	Y	A	0.0000
220	C	A	0.0000
221	Q	A	0.0000
222	Q	A	0.0000
223	Y	A	0.6109
224	S	A	0.4175
225	S	A	0.7219
226	F	A	1.6985
227	P	A	0.6333
228	T	A	0.0000
229	T	A	-0.2446
230	F	A	-0.4202
231	G	A	0.0000
232	Q	A	-1.7805
233	G	A	0.0000
234	T	A	0.0000
235	K	A	-2.4207
236	V	A	0.0000
237	E	A	-1.7004
238	I	A	0.4734
239	K	A	-1.0532

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	-0.5974	3.7102
4.5	-0.6285	3.6877
5.0	-0.6644	3.6626
5.5	-0.6984	3.6366
6.0	-0.7225	3.6102
6.5	-0.7301	3.5838
7.0	-0.7211	3.5575
7.5	-0.7009	3.5316
8.0	-0.6745	3.507
8.5	-0.6431	3.4858
9.0	-0.6065	3.4703