Project name: d9b6d19285e0149

Chain sequence(s)	H: EVQLVESGGGLVKPGGSLKVSCAASGYTFNSYVLSWVRQTPEKRLEWVATIDRSGDYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARRNDGVLYYYNFGSWGAGTTVTVSS; L: DIVMTQSHKFMSTSVGDRVSITCRGSGSNHPDIGWYQEKPGQCPKLLIYYGNNNGGGVPDRLTGSGSGTDFTLTISNVESEDLADYFCIDKRFPNGGFGGGTKLEIK
Selected Chain(s)	L,H
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                                          (00:03:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9b6d19285e0149/tmp/folded.pdb                (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:17)

• Minimal score value: -3.068
• Maximal score value: 1.1112
• Average score: -0.737
• Total score value: -168.7773

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	-1.8901
2	I	L	-0.3422
3	V	L	0.7699
4	M	L	0.0000
5	T	L	-0.8785
6	Q	L	-1.3282
7	S	L	-1.1117
8	H	L	-1.2489
9	K	L	-1.4161
10	F	L	0.4914
11	M	L	0.0657
12	S	L	-0.3884
13	T	L	0.0000
14	S	L	-1.0343
15	V	L	-0.2609
16	G	L	-1.3608
17	D	L	-2.3936
18	R	L	-2.8326
19	V	L	0.0000
20	S	L	-0.5115
21	I	L	0.0000
22	T	L	-0.9346
23	C	L	0.0000
24	R	L	-2.1115
25	G	L	-0.8248
26	S	L	-0.4938
27	G	L	-1.1307
28	S	L	-1.3502
29	N	L	-2.0029
30	H	L	-1.7349
31	P	L	-1.1264
32	D	L	-0.1776
33	I	L	0.0000
34	G	L	0.0000
35	W	L	0.0000
36	Y	L	0.0000
37	Q	L	0.0000
38	E	L	0.0000
39	K	L	-1.3545
40	P	L	-0.9665
41	G	L	-1.2345
42	Q	L	-1.6723
43	C	L	-0.7981
44	P	L	0.0000
45	K	L	-1.3032
46	L	L	0.0000
47	L	L	0.0000
48	I	L	0.0000
49	Y	L	0.0320
50	Y	L	0.4541
51	G	L	0.0000
52	N	L	-1.5323
53	N	L	-1.2449
54	N	L	-1.7244
55	G	L	-1.1105
56	G	L	-1.2013
57	G	L	-1.1088
58	V	L	0.0000
59	P	L	-1.3655
60	D	L	-2.3154
61	R	L	-1.8660
62	L	L	0.0000
63	T	L	-1.1908
64	G	L	0.0000
65	S	L	-0.9729
66	G	L	-1.3627
67	S	L	-1.3390
68	G	L	-1.6440
69	T	L	-1.7472
70	D	L	-1.8685
71	F	L	0.0000
72	T	L	-0.8811
73	L	L	0.0000
74	T	L	-0.7084
75	I	L	0.0000
76	S	L	-2.2978
77	N	L	-2.6173
78	V	L	0.0000
79	E	L	-1.5379
80	S	L	-1.2346
81	E	L	-1.8488
82	D	L	0.0000
83	L	L	-0.4946
84	A	L	0.0000
85	D	L	0.0000
86	Y	L	0.0000
87	F	L	0.0000
88	C	L	0.0000
89	I	L	0.0000
90	D	L	0.0000
91	K	L	0.0000
92	R	L	-0.3950
93	F	L	0.4182
94	P	L	-0.5830
95	N	L	-1.6442
96	G	L	-0.6646
97	G	L	-0.4643
98	F	L	0.0000
99	G	L	0.0000
100	G	L	-1.9444
101	G	L	-1.5667
102	T	L	0.0000
103	K	L	-0.5501
104	L	L	0.0000
105	E	L	-0.7789
106	I	L	-1.0379
107	K	L	-1.6074
1	E	H	-2.1275
2	V	H	-1.1199
3	Q	H	-1.2740
4	L	H	0.0000
5	V	H	0.9030
6	E	H	0.1700
7	S	H	-0.3984
8	G	H	-0.9416
9	G	H	-0.4138
10	G	H	0.2976
11	L	H	1.1112
12	V	H	-0.3441
13	K	H	-1.9173
14	P	H	-2.0017
15	G	H	-1.6052
16	G	H	-1.0961
17	S	H	-1.2468
18	L	H	-0.9073
19	K	H	-1.8549
20	V	H	0.0000
21	S	H	-0.4130
22	C	H	0.0000
23	A	H	-0.2350
24	A	H	-0.3605
25	S	H	-0.7034
26	G	H	-0.4953
27	Y	H	0.5707
28	T	H	0.0099
29	F	H	0.0000
30	N	H	-2.0594
31	S	H	-1.2249
32	Y	H	-1.2195
33	V	H	0.0000
34	L	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	-1.3156
40	T	H	-1.9653
41	P	H	-1.9347
42	E	H	-2.9915
43	K	H	-2.8300
44	R	H	-3.0680
45	L	H	0.0000
46	E	H	-0.9382
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	T	H	0.0000
51	I	H	0.0000
52	D	H	-1.0405
53	R	H	-2.1695
54	S	H	-1.7764
55	G	H	-1.5967
56	D	H	-1.6258
57	Y	H	0.1143
58	T	H	0.1022
59	Y	H	0.2501
60	Y	H	-1.0262
61	P	H	-1.7860
62	D	H	-2.9668
63	S	H	-1.8688
64	V	H	0.0000
65	K	H	-2.6760
66	G	H	-1.7775
67	R	H	-1.5414
68	F	H	0.0000
69	T	H	-0.8377
70	I	H	0.0000
71	S	H	-0.4684
72	R	H	-1.3905
73	D	H	-1.4942
74	N	H	-1.8507
75	A	H	-1.2505
76	K	H	-2.1018
77	N	H	-1.4919
78	T	H	-0.9368
79	L	H	0.0000
80	Y	H	-0.3932
81	L	H	0.0000
82	Q	H	-1.3541
83	M	H	0.0000
84	S	H	-1.1729
85	S	H	-1.2658
86	L	H	0.0000
87	R	H	-3.0053
88	S	H	-2.3133
89	E	H	-2.5888
90	D	H	0.0000
91	T	H	-0.8446
92	A	H	0.0000
93	M	H	0.0783
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	-0.7243
99	R	H	0.0000
100	N	H	-1.1924
101	D	H	-1.9031
102	G	H	-0.7547
103	V	H	0.6169
104	L	H	0.5545
105	Y	H	1.0275
106	Y	H	0.7634
107	Y	H	0.0000
108	N	H	-0.3895
109	F	H	0.0000
110	G	H	-1.2760
111	S	H	-0.8849
112	W	H	0.0000
113	G	H	0.0000
114	A	H	-0.1003
115	G	H	-0.0058
116	T	H	-0.0532
117	T	H	0.0783
118	V	H	0.0000
119	T	H	-0.2334
120	V	H	0.0000
121	S	H	-0.9457
122	S	H	-0.9127

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	-0.7354	2.424
4.5	-0.7806	2.4187
5.0	-0.8333	2.4129
5.5	-0.8831	2.4069
6.0	-0.919	2.4007
6.5	-0.9346	2.3946
7.0	-0.9327	2.3885
7.5	-0.921	2.3825
8.0	-0.9039	2.3768
8.5	-0.8813	2.4145
9.0	-0.852	2.7095