Project name: 69767d587794d8a

Chain sequence(s)	H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGDSHWYFDVWGQGTLVTVSS; L: DIQMTQSPSSLSASVGDRVTITCSASQDISNYLNWYQQKPGKAPKVLIYDTSSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQYSTVPWTFGQGTKVEIK
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/69767d587794d8a/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)

• Minimal score value: -2.9918
• Maximal score value: 1.6465
• Average score: -0.5903
• Total score value: -135.7761

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	D	L	-1.9607
2	I	L	-1.6727
3	Q	L	-1.9371
4	M	L	0.0000
5	T	L	-0.8704
6	Q	L	0.0000
7	S	L	-0.6585
8	P	L	-0.6831
9	S	L	-0.9120
10	S	L	-1.0812
11	L	L	-0.8880
12	S	L	-1.1988
13	A	L	0.0000
14	S	L	-0.9484
15	V	L	-0.1462
16	G	L	-0.9073
17	D	L	-2.0453
18	R	L	-2.4507
19	V	L	0.0000
20	T	L	-0.6610
21	I	L	0.0000
22	T	L	-0.5901
23	C	L	0.0000
24	S	L	-1.4867
25	A	L	0.0000
26	S	L	-1.9724
27	Q	L	-2.7902
28	D	L	-2.7619
29	I	L	0.0000
30	S	L	-1.2472
31	N	L	-0.9443
32	Y	L	0.1059
33	L	L	0.0000
34	N	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	Q	L	0.0000
39	K	L	-1.9971
40	P	L	-1.3064
41	G	L	-1.7853
42	K	L	-2.7651
43	A	L	-1.8563
44	P	L	0.0000
45	K	L	-2.1007
46	V	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.1105
50	D	L	-0.2796
51	T	L	0.0000
52	S	L	-0.4002
53	S	L	-0.0257
54	L	L	0.3047
55	H	L	-0.3103
56	S	L	-0.3876
57	G	L	-0.4731
58	V	L	-0.3236
59	P	L	-0.2900
60	S	L	-0.3625
61	R	L	-0.7478
62	F	L	0.0000
63	S	L	-0.2567
64	G	L	0.0000
65	S	L	-0.8256
66	G	L	-1.0873
67	S	L	-1.3805
68	G	L	-1.8051
69	T	L	-2.1856
70	D	L	-2.4944
71	F	L	0.0000
72	T	L	-0.6513
73	L	L	0.0000
74	T	L	-0.5838
75	I	L	0.0000
76	S	L	-1.3709
77	S	L	-1.2279
78	L	L	0.0000
79	Q	L	-0.9728
80	P	L	-0.9704
81	E	L	-1.3877
82	D	L	0.0000
83	F	L	-0.6167
84	A	L	0.0000
85	T	L	-0.9733
86	Y	L	0.0000
87	Y	L	0.0000
88	C	L	0.0000
89	Q	L	0.0000
90	Q	L	0.0000
91	Y	L	0.0000
92	S	L	0.2069
93	T	L	0.3966
94	V	L	0.9625
95	P	L	0.2551
96	W	L	0.0818
97	T	L	-0.5554
98	F	L	0.0000
99	G	L	0.0000
100	Q	L	-1.6952
101	G	L	0.0000
102	T	L	0.0000
103	K	L	-1.8072
104	V	L	0.0000
105	E	L	-1.4066
106	I	L	-0.9404
107	K	L	-1.6636
1	E	H	-2.1483
2	V	H	-1.4986
3	Q	H	-1.3586
4	L	H	0.0000
5	V	H	1.1654
6	E	H	0.0000
7	S	H	-0.1785
8	G	H	-0.6691
9	G	H	0.0943
10	G	H	0.6664
11	L	H	1.4186
12	V	H	-0.1332
13	Q	H	-1.4240
14	P	H	-1.8586
15	G	H	-1.5872
16	G	H	-1.0801
17	S	H	-1.3821
18	L	H	-1.0921
19	R	H	-2.2230
20	L	H	0.0000
21	S	H	-0.3281
22	C	H	0.0000
23	A	H	0.0241
24	A	H	0.0000
25	S	H	-1.0362
26	G	H	-1.2991
27	Y	H	0.0000
28	T	H	-0.5769
29	F	H	0.0000
30	T	H	-0.1230
31	N	H	-0.4071
32	Y	H	-0.1828
33	G	H	0.0000
34	M	H	0.0000
35	N	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	-0.4436
39	Q	H	-0.7477
40	A	H	-1.1287
41	P	H	-1.2287
42	G	H	-1.4809
43	K	H	-2.4029
44	G	H	-1.6461
45	L	H	0.0000
46	E	H	-1.2412
47	W	H	0.0000
48	V	H	0.0000
49	G	H	0.0000
50	W	H	-0.0797
51	I	H	0.0000
52	N	H	-0.6185
53	T	H	0.0000
54	Y	H	0.5723
55	T	H	-0.3506
56	G	H	-0.8003
57	E	H	-1.8577
58	P	H	-1.2185
59	T	H	-0.3940
60	Y	H	-0.5209
61	A	H	0.0000
62	A	H	-1.3186
63	D	H	-2.3950
64	F	H	0.0000
65	K	H	-2.4208
66	R	H	-2.8550
67	R	H	-2.1571
68	F	H	0.0000
69	T	H	-1.1272
70	F	H	0.0000
71	S	H	-0.3810
72	L	H	-0.0652
73	D	H	-0.8181
74	T	H	-0.7012
75	S	H	-1.1565
76	K	H	-1.9300
77	S	H	-1.0955
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.4604
81	L	H	0.0000
82	Q	H	-1.5062
83	M	H	0.0000
84	N	H	-1.7162
85	S	H	-1.5942
86	L	H	0.0000
87	R	H	-2.9918
88	A	H	-2.1072
89	E	H	-2.5157
90	D	H	0.0000
91	T	H	-0.5279
92	A	H	0.0000
93	V	H	0.7244
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	K	H	0.0000
99	Y	H	0.0000
100	P	H	-0.0782
101	H	H	-0.0890
102	Y	H	1.1376
103	Y	H	1.1263
104	G	H	-0.0758
105	D	H	-0.4795
106	S	H	-0.2626
107	H	H	-0.0726
108	W	H	0.4126
109	Y	H	0.0000
110	F	H	0.0000
111	D	H	-0.8339
112	V	H	-0.8825
113	W	H	-0.6893
114	G	H	0.0000
115	Q	H	-1.3078
116	G	H	0.0000
117	T	H	0.6042
118	L	H	1.6465
119	V	H	0.0000
120	T	H	0.3081
121	V	H	0.0000
122	S	H	-0.6897
123	S	H	-0.9687

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	-0.5819	2.1733
4.5	-0.6254	2.1733
5.0	-0.6748	2.1733
5.5	-0.7216	2.1733
6.0	-0.7576	2.1733
6.5	-0.7779	2.1733
7.0	-0.7837	2.1733
7.5	-0.7801	2.1733
8.0	-0.7707	2.1733
8.5	-0.7557	2.1733
9.0	-0.7332	2.1733