Project name: 48cea164c8ca5a5

Chain sequence(s)	H: QPVLTQSGDETAAPGSTVTLTCKGSGYTFTSYDIYWVKQKAGGPLEFIGYIYPGDGSIKYNPAYVGKVTLSVDASSQTAYLTINNLTAEDTATYYCGRRGEYGNEYGAMDYWGQGTTVTVSS; L: DVVLTQSPSSLTVALGETATITCTSSASVDYDGHSYMHWYKQKAGGPPELLISNASNRAPGVPARFVGSGSGTTFTLTISPVTADDEAVYYCQQSDEVPLTFGTGTKLELK
Selected Chain(s)	H,L
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/48cea164c8ca5a5/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)

• Minimal score value: -2.5134
• Maximal score value: 1.416
• Average score: -0.4342
• Total score value: -101.1669

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	H	-1.1149
2	P	H	-0.3838
3	V	H	0.1329
4	L	H	0.0000
5	T	H	-0.5547
6	Q	H	0.0000
7	S	H	-1.1313
8	G	H	-1.7355
9	D	H	-2.5134
11	E	H	-1.9608
12	T	H	-0.9599
13	A	H	-0.4575
14	A	H	-0.4860
15	P	H	-0.8502
16	G	H	-1.2696
17	S	H	-0.9193
18	T	H	-0.8634
19	V	H	0.0000
20	T	H	-0.1885
21	L	H	0.0000
22	T	H	-0.1876
23	C	H	0.0000
24	K	H	-1.0133
25	G	H	0.0000
26	S	H	-0.6090
27	G	H	-0.6730
28	Y	H	-0.3176
29	T	H	-0.2587
30	F	H	0.0000
35	T	H	-0.5971
36	S	H	-0.4129
37	Y	H	0.0000
38	D	H	0.0000
39	I	H	0.0000
40	Y	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	K	H	0.0000
44	Q	H	-0.9521
45	K	H	-1.7103
46	A	H	-0.8216
47	G	H	-0.8345
48	G	H	-0.8662
49	P	H	-0.6344
50	L	H	0.0000
51	E	H	-0.6709
52	F	H	0.0000
53	I	H	0.0000
54	G	H	0.0000
55	Y	H	0.2948
56	I	H	0.0000
57	Y	H	-0.2054
58	P	H	0.0000
59	G	H	-1.2615
62	D	H	-1.9627
63	G	H	-0.9444
64	S	H	-0.3618
65	I	H	0.6364
66	K	H	0.3393
67	Y	H	0.7019
68	N	H	0.3237
69	P	H	0.3357
70	A	H	0.3655
71	Y	H	0.7147
72	V	H	1.4160
74	G	H	0.2258
75	K	H	-0.3084
76	V	H	0.0000
77	T	H	0.2422
78	L	H	0.0000
79	S	H	0.2228
80	V	H	-0.0520
81	D	H	-0.6294
82	A	H	-0.7352
83	S	H	-0.5310
84	S	H	-0.7249
85	Q	H	-0.9979
86	T	H	0.0000
87	A	H	0.0000
88	Y	H	0.1594
89	L	H	0.0000
90	T	H	-0.2904
91	I	H	0.0000
92	N	H	-1.3682
93	N	H	-1.8302
94	L	H	0.0000
95	T	H	-1.1608
96	A	H	-0.9910
97	E	H	-1.9848
98	D	H	0.0000
99	T	H	-1.0153
100	A	H	0.0000
101	T	H	-0.8636
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	G	H	0.0000
106	R	H	0.0000
107	R	H	0.0000
108	G	H	-0.8392
109	E	H	-1.6309
110	Y	H	-0.2511
111	G	H	-0.8683
111A	N	H	-1.4828
112A	E	H	-0.5459
112	Y	H	0.5284
113	G	H	0.0000
114	A	H	-0.1865
115	M	H	0.0000
116	D	H	-0.7066
117	Y	H	-0.0371
118	W	H	-0.1899
119	G	H	0.0000
120	Q	H	-1.1985
121	G	H	-1.0086
122	T	H	0.0000
123	T	H	-1.3608
124	V	H	0.0000
125	T	H	-0.8623
126	V	H	0.0000
127	S	H	-0.3891
128	S	H	-0.3812
1	D	L	-1.2742
2	V	L	0.0000
3	V	L	1.1868
4	L	L	0.0000
5	T	L	0.2037
6	Q	L	0.0000
7	S	L	-0.4004
8	P	L	-0.4422
9	S	L	-0.4768
10	S	L	-0.4630
11	L	L	-0.3570
12	T	L	-0.4161
13	V	L	-0.5640
14	A	L	-0.5266
15	L	L	0.4748
16	G	L	-0.8034
17	E	L	-1.7989
18	T	L	-0.9381
19	A	L	0.0000
20	T	L	0.0623
21	I	L	0.0000
22	T	L	-0.2366
23	C	L	0.0000
24	T	L	-0.0036
25	S	L	0.0000
26	S	L	0.0824
27	A	L	-0.4132
28	S	L	-0.5646
29	V	L	0.0000
30	D	L	-1.3065
31	Y	L	-0.6399
34	D	L	-1.8273
35	G	L	-1.5968
36	H	L	-1.7606
37	S	L	-1.2662
38	Y	L	-0.6844
39	M	L	0.0000
40	H	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	K	L	0.0000
44	Q	L	-0.9003
45	K	L	-1.3761
46	A	L	-0.6010
47	G	L	-0.8142
48	G	L	-1.0300
49	P	L	-0.9489
50	P	L	0.0000
51	E	L	-1.3950
52	L	L	-0.7729
53	L	L	0.0000
54	I	L	0.0000
55	S	L	-1.0871
56	N	L	-1.3712
57	A	L	0.0000
65	S	L	-1.1293
66	N	L	-1.8525
67	R	L	-1.7866
68	A	L	-1.3058
69	P	L	-0.8945
70	G	L	-0.6958
71	V	L	-0.6583
72	P	L	-0.3134
74	A	L	-0.1512
75	R	L	-0.1183
76	F	L	0.0000
77	V	L	0.4690
78	G	L	0.0000
79	S	L	-0.4115
80	G	L	-0.7735
83	S	L	-0.9320
84	G	L	-0.5982
85	T	L	-0.4581
86	T	L	-0.4050
87	F	L	0.0000
88	T	L	-0.1199
89	L	L	0.0000
90	T	L	0.1860
91	I	L	0.0000
92	S	L	-0.7328
93	P	L	-0.8955
94	V	L	0.0000
95	T	L	-0.5194
96	A	L	-0.4227
97	D	L	-1.5521
98	D	L	0.0000
99	E	L	-1.3032
100	A	L	0.0000
101	V	L	-0.1770
102	Y	L	0.0000
103	Y	L	0.0000
104	C	L	0.0000
105	Q	L	0.0000
106	Q	L	0.0000
107	S	L	-0.6143
108	D	L	-1.5014
109	E	L	-1.3703
114	V	L	-0.2622
115	P	L	0.0000
116	L	L	0.0000
117	T	L	-0.1945
118	F	L	0.0000
119	G	L	0.0000
120	T	L	-0.0360
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-0.7945
124	L	L	0.0000
125	E	L	-0.5852
126	L	L	-0.4116
127	K	L	-1.3320

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	-0.1393	2.5851
4.5	-0.187	2.5853
5.0	-0.2432	2.5862
5.5	-0.2994	2.5886
6.0	-0.3471	2.5949
6.5	-0.3802	2.6077
7.0	-0.399	2.6269
7.5	-0.4081	2.6498
8.0	-0.411	2.6742
8.5	-0.4081	2.6991
9.0	-0.3996	2.7237