Project name: 7c81803e4792293

Chain sequence(s)	H: EVTLVESGGGTVPVGGSVTLSCHASGFTFTDFYMHWVAQPPGGPPVVLGYVRDKAKGYTTELDPRFAGKLTLSVDTVTNVLYLNMTNLQAEDTATYYCAREGHTAAPFDYWGQGVMVTVSS; L: DIVLTQSPSSLSAAVGETVTLNCTSSSNIDKYLSWYKQAPGEPPQLLIYNTNNLASGVSSRFSGSGSGTSFSLTISSLQADDVATYWCLQHISRPRCFGTGTKLELK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7c81803e4792293/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:47)

• Minimal score value: -2.3339
• Maximal score value: 1.4753
• Average score: -0.3774
• Total score value: -86.0382

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	H	-1.8433
2	V	H	-0.7408
3	T	H	-0.2838
4	L	H	0.0000
5	V	H	1.0231
6	E	H	0.0000
7	S	H	-0.1600
8	G	H	-0.4753
9	G	H	-0.2754
11	G	H	-0.2153
12	T	H	-0.1016
13	V	H	0.0000
14	P	H	-0.0196
15	V	H	0.4180
16	G	H	-0.5052
17	G	H	-0.3989
18	S	H	-0.5458
19	V	H	-0.2451
20	T	H	-0.1708
21	L	H	0.0000
22	S	H	0.1453
23	C	H	0.0000
24	H	H	-0.1212
25	A	H	0.0000
26	S	H	-0.5018
27	G	H	-0.9258
28	F	H	-0.4304
29	T	H	-0.4693
30	F	H	0.0000
35	T	H	-1.2659
36	D	H	-1.5647
37	F	H	-0.8443
38	Y	H	-0.6497
39	M	H	0.0000
40	H	H	0.0000
41	W	H	0.0000
42	V	H	0.0000
43	A	H	0.0000
44	Q	H	0.0000
45	P	H	-0.5868
46	P	H	-0.5286
47	G	H	-0.7123
48	G	H	-0.6499
49	P	H	-0.3944
50	P	H	0.0000
51	V	H	0.1994
52	V	H	0.0000
53	L	H	0.0000
54	G	H	0.0000
55	Y	H	0.0000
56	V	H	0.0000
57	R	H	-1.0857
58	D	H	0.0000
59	K	H	-2.2573
60	A	H	-1.6936
61	K	H	-2.3339
62	G	H	-1.6903
63	Y	H	-1.1088
64	T	H	-0.8643
65	T	H	-0.4144
66	E	H	-0.4092
67	L	H	-0.2323
68	D	H	0.0000
69	P	H	-1.3401
70	R	H	-1.8487
71	F	H	-0.9202
72	A	H	-0.7391
74	G	H	-0.8855
75	K	H	-1.0081
76	L	H	0.0000
77	T	H	-0.1800
78	L	H	0.0000
79	S	H	0.0732
80	V	H	0.1077
81	D	H	-0.1633
82	T	H	0.2300
83	V	H	1.4753
84	T	H	0.3676
85	N	H	-0.1726
86	V	H	0.0000
87	L	H	0.0000
88	Y	H	0.2361
89	L	H	0.0000
90	N	H	-0.2783
91	M	H	0.0000
92	T	H	-0.8515
93	N	H	-1.2820
94	L	H	0.0000
95	Q	H	-1.1607
96	A	H	-0.9471
97	E	H	-1.8775
98	D	H	0.0000
99	T	H	-0.7496
100	A	H	0.0000
101	T	H	-0.0104
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	-0.1783
107	E	H	-0.5419
108	G	H	0.0000
109	H	H	-1.1970
110	T	H	-0.5606
112	A	H	-0.4713
113	A	H	0.0000
114	P	H	0.0000
115	F	H	0.0000
116	D	H	-0.3262
117	Y	H	0.1868
118	W	H	0.0921
119	G	H	0.0000
120	Q	H	-0.9180
121	G	H	-0.3324
122	V	H	0.1603
123	M	H	0.3186
124	V	H	0.0000
125	T	H	-0.2583
126	V	H	0.0000
127	S	H	-0.0287
128	S	H	-0.0210
1	D	L	-1.6545
2	I	L	0.0000
3	V	L	1.2693
4	L	L	0.0000
5	T	L	0.0887
6	Q	L	0.0000
7	S	L	-0.6778
8	P	L	-0.6317
9	S	L	-0.7717
10	S	L	-0.8262
11	L	L	-0.4716
12	S	L	-0.5474
13	A	L	0.0000
14	A	L	-0.1789
15	V	L	0.7247
16	G	L	-0.1430
17	E	L	-0.7935
18	T	L	-0.5282
19	V	L	0.0000
20	T	L	-0.2577
21	L	L	0.0000
22	N	L	-0.8396
23	C	L	0.0000
24	T	L	-0.3423
25	S	L	0.0000
26	S	L	-0.2110
27	S	L	-0.9221
28	N	L	-1.7889
29	I	L	0.0000
36	D	L	-1.9658
37	K	L	-1.8674
38	Y	L	-0.3931
39	L	L	0.0000
40	S	L	0.0000
41	W	L	0.0000
42	Y	L	0.0000
43	K	L	0.0000
44	Q	L	0.0000
45	A	L	-0.7492
46	P	L	-0.5718
47	G	L	-1.0105
48	E	L	-1.2032
49	P	L	-0.8612
50	P	L	0.0000
51	Q	L	-0.5311
52	L	L	0.0210
53	L	L	0.0000
54	I	L	0.0000
55	Y	L	-0.2859
56	N	L	-0.8336
57	T	L	0.0000
65	N	L	-1.4733
66	N	L	-0.8899
67	L	L	-0.0773
68	A	L	-0.1795
69	S	L	-0.3415
70	G	L	-0.4140
71	V	L	-0.1612
72	S	L	-0.2573
74	S	L	-0.3571
75	R	L	-0.5451
76	F	L	0.0000
77	S	L	-0.5815
78	G	L	-0.7685
79	S	L	-1.1303
80	G	L	-1.2706
83	S	L	-1.4646
84	G	L	-1.5733
85	T	L	-1.1933
86	S	L	-1.0487
87	F	L	0.0000
88	S	L	-0.6897
89	L	L	0.0000
90	T	L	-0.3322
91	I	L	0.0000
92	S	L	-0.6729
93	S	L	-0.5070
94	L	L	0.0000
95	Q	L	-0.6324
96	A	L	-0.4328
97	D	L	-1.5449
98	D	L	0.0000
99	V	L	-0.1810
100	A	L	0.0000
101	T	L	-0.6927
102	Y	L	0.0000
103	W	L	0.0000
104	C	L	0.0000
105	L	L	0.0000
106	Q	L	0.0000
107	H	L	0.0000
108	I	L	0.4098
109	S	L	-0.3037
114	R	L	-1.0483
115	P	L	-1.0983
116	R	L	0.0000
117	C	L	0.1921
118	F	L	0.0000
119	G	L	0.0000
120	T	L	-0.1831
121	G	L	0.0000
122	T	L	0.0000
123	K	L	-1.4956
124	L	L	0.0000
125	E	L	-0.3372
126	L	L	0.0918
127	K	L	-1.1672

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	-0.2954	2.4104
4.5	-0.3243	2.4104
5.0	-0.3571	2.4104
5.5	-0.388	2.4104
6.0	-0.41	2.4104
6.5	-0.4178	2.4104
7.0	-0.413	2.4104
7.5	-0.4014	2.4104
8.0	-0.3863	2.4104
8.5	-0.3676	2.4104
9.0	-0.3443	2.4104