Project name: 8e0a6299978240d

Chain sequence(s)	C: QVQLVQSGAEVKKPGSSVKVSCKASGGTFSTYGISWVRQAPGQGLEWMGGIIPIFDTGNSAQSFQGRVTITADESTSTAYMELSSLRSEDTAVYYCARSSRIYDLNPSLTAYYDMDVWGQGTMVTVSS; D: QSVLTQPPSVSAAPGQKVTISCSGSSSNIGNNYVSWYQQLPGTAPKLLIYDNNKRPSGIPDRFSGSKSGTSATLGITGLQTGDEADYYCGTWDSSLSAWVFGGGTKLTVL
Selected Chain(s)	C,D
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 all 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e0a6299978240d/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)

• Minimal score value: -3.1702
• Maximal score value: 1.8306
• Average score: -0.5234
• Total score value: -124.5709

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	C	-1.5640
2	V	C	-1.0031
3	Q	C	-1.4089
4	L	C	0.0000
5	V	C	0.5320
6	Q	C	-0.1423
7	S	C	-0.6528
8	G	C	-0.6295
9	A	C	-0.3548
10	E	C	-0.8523
11	V	C	0.5136
12	K	C	-1.1809
13	K	C	-2.1166
14	P	C	-1.8958
15	G	C	-1.4863
16	S	C	-1.2262
17	S	C	-1.1604
18	V	C	0.0000
19	K	C	-2.0224
20	V	C	0.0000
21	S	C	-0.5025
22	C	C	0.0000
23	K	C	-0.8957
24	A	C	0.0000
25	S	C	-0.8493
26	G	C	-1.1885
27	G	C	-0.7574
28	T	C	-0.4667
29	F	C	0.0000
30	S	C	0.2129
31	T	C	0.4364
32	Y	C	0.1844
33	G	C	0.0000
34	I	C	0.0000
35	S	C	0.0000
36	W	C	0.0000
37	V	C	0.0000
38	R	C	-0.5702
39	Q	C	0.0000
40	A	C	-1.0318
41	P	C	-0.8030
42	G	C	-1.2022
43	Q	C	-1.7759
44	G	C	-1.4075
45	L	C	0.0000
46	E	C	-1.1791
47	W	C	0.0000
48	M	C	0.0000
49	G	C	0.0000
50	G	C	0.0000
51	I	C	0.0000
52	I	C	0.0000
52A	P	C	0.0000
53	I	C	1.8306
54	F	C	1.4746
55	D	C	-0.9053
56	T	C	-0.3617
57	G	C	-0.8408
58	N	C	-0.6673
59	S	C	-0.8974
60	A	C	0.0000
61	Q	C	-1.7552
62	S	C	-1.2080
63	F	C	0.0000
64	Q	C	-1.9261
65	G	C	-1.4680
66	R	C	-1.1005
67	V	C	0.0000
68	T	C	-0.5783
69	I	C	-0.2517
70	T	C	-0.6257
71	A	C	-0.9170
72	D	C	-1.6104
73	E	C	-1.9282
74	S	C	-1.1921
75	T	C	-1.0049
76	S	C	-1.3540
77	T	C	0.0000
78	A	C	0.0000
79	Y	C	-0.5073
80	M	C	0.0000
81	E	C	-1.2323
82	L	C	0.0000
82A	S	C	-1.0065
82B	S	C	-1.1055
82C	L	C	0.0000
83	R	C	-2.5834
84	S	C	-2.1527
85	E	C	-2.3473
86	D	C	0.0000
87	T	C	-0.7265
88	A	C	0.0000
89	V	C	0.1953
90	Y	C	0.0000
91	Y	C	0.0000
92	C	C	0.0000
93	A	C	0.0000
94	R	C	-0.2779
95	S	C	0.0000
96	S	C	-0.3075
97	R	C	-0.3216
98	I	C	0.5130
99	Y	C	0.4338
100	D	C	0.0729
100A	L	C	1.1353
100B	N	C	0.0342
100C	P	C	-0.1167
100D	S	C	0.1012
100E	L	C	0.8589
100F	T	C	0.3178
100G	A	C	0.4320
100H	Y	C	0.3585
100I	Y	C	0.0000
100J	D	C	0.0000
100K	M	C	0.0000
101	D	C	-0.3489
102	V	C	-0.0726
103	W	C	0.0000
104	G	C	0.0000
105	Q	C	-1.0507
106	G	C	-0.4178
107	T	C	0.0000
108	M	C	0.2237
109	V	C	0.0000
110	T	C	-0.3855
111	V	C	0.0000
112	S	C	-0.7977
113	S	C	-0.9361
1	Q	D	-1.0223
2	S	D	-0.2878
3	V	D	0.8392
4	L	D	0.0000
5	T	D	-0.1760
6	Q	D	0.0000
7	P	D	-0.5555
8	P	D	-0.8036
9	S	D	-0.9059
11	V	D	-0.4416
12	S	D	-0.1881
13	A	D	-0.4195
14	A	D	-0.4623
15	P	D	-1.0374
16	G	D	-1.8240
17	Q	D	-2.5080
18	K	D	-2.5220
19	V	D	0.0000
20	T	D	-0.4601
21	I	D	0.0000
22	S	D	-0.3360
23	C	D	0.0000
24	S	D	-0.2528
25	G	D	-0.2624
26	S	D	-0.6092
27	S	D	-0.9731
27A	S	D	-0.6816
27B	N	D	0.0000
28	I	D	0.0000
29	G	D	-1.1427
30	N	D	-1.4118
31	N	D	-0.5049
32	Y	D	0.2809
33	V	D	0.0000
34	S	D	0.0000
35	W	D	0.0000
36	Y	D	0.0000
37	Q	D	0.0000
38	Q	D	-0.7191
39	L	D	-0.4270
40	P	D	-0.5222
41	G	D	-0.5386
42	T	D	-0.6280
43	A	D	-0.6106
44	P	D	0.0000
45	K	D	-0.9814
46	L	D	0.0000
47	L	D	0.0000
48	I	D	0.0000
49	Y	D	-1.2880
50	D	D	-1.5737
51	N	D	-1.6127
52	N	D	-2.7019
53	K	D	-3.1702
54	R	D	-2.7749
55	P	D	-1.1571
56	S	D	-0.6737
57	G	D	-0.8739
58	I	D	-1.0168
59	P	D	-1.3800
60	D	D	-2.2703
61	R	D	-1.6246
62	F	D	0.0000
63	S	D	-1.5083
64	G	D	-1.5082
65	S	D	-1.3315
66	K	D	-1.0676
67	S	D	-0.8007
68	G	D	-1.0803
69	T	D	-0.9439
70	S	D	-0.6820
71	A	D	0.0000
72	T	D	-0.5638
73	L	D	0.0000
74	G	D	0.0000
75	I	D	0.0000
76	T	D	-1.9514
77	G	D	-1.7193
78	L	D	0.0000
79	Q	D	-1.7065
80	T	D	-0.8969
81	G	D	-1.1010
82	D	D	0.0000
83	E	D	-1.3854
84	A	D	0.0000
85	D	D	-1.0233
86	Y	D	0.0000
87	Y	D	0.0000
88	C	D	0.0000
89	G	D	0.0000
90	T	D	0.0000
91	W	D	0.0000
92	D	D	0.0000
93	S	D	-0.3247
94	S	D	-0.1158
95	L	D	0.1392
95A	S	D	-0.0570
95B	A	D	0.0000
96	W	D	0.0000
97	V	D	0.3797
98	F	D	0.0000
99	G	D	0.0000
100	G	D	-0.8046
101	G	D	-0.9579
102	T	D	0.0000
103	K	D	-1.7832
104	L	D	0.0000
105	T	D	-0.3280
106	V	D	0.1873
107	L	D	1.3295

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	-0.4504	4.6471
4.5	-0.4816	4.512
5.0	-0.5181	4.3345
5.5	-0.553	4.1369
6.0	-0.5787	3.9318
6.5	-0.589	3.7243
7.0	-0.5834	3.5164
7.5	-0.5671	3.3094
8.0	-0.5448	3.1061
8.5	-0.518	2.9137
9.0	-0.4865	2.7487