Project name: eca0d4cf44331a8

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGSIFSINVMGWYRQAPGKQRELVASITIGGSTNYADSVKGRFTISRDNAKNTVYLQMNSLRAEDTAVYYCNDFTRLWGGWGQGTTVTVSSLLQG
Selected Chain(s)	A
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 A 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eca0d4cf44331a8/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

• Minimal score value: -3.022
• Maximal score value: 1.6662
• Average score: -0.5593
• Total score value: -66.5607

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	A	-1.4163
2	V	A	0.0858
3	Q	A	-0.7896
4	L	A	0.0000
5	V	A	0.5748
6	E	A	0.0000
7	S	A	-0.5488
8	G	A	-0.9368
9	G	A	-0.5408
10	G	A	-0.0904
11	L	A	0.4609
12	V	A	-0.1964
13	Q	A	-1.0383
14	P	A	-1.6983
15	G	A	-1.6498
16	G	A	-1.2192
17	S	A	-1.5078
18	L	A	-1.2466
19	R	A	-2.3652
20	L	A	0.0000
21	S	A	-0.5279
22	C	A	0.0000
23	A	A	-0.2419
24	A	A	-0.2190
25	S	A	-0.3070
26	G	A	-0.2467
27	S	A	0.1833
28	I	A	0.0000
29	F	A	1.3622
30	S	A	0.5575
31	I	A	0.0000
32	N	A	-0.5734
33	V	A	0.1409
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	Y	A	0.0051
38	R	A	0.0000
39	Q	A	-1.4867
40	A	A	-1.6228
41	P	A	-1.2685
42	G	A	-1.7781
43	K	A	-2.8808
44	Q	A	-2.7204
45	R	A	-2.0812
46	E	A	-1.0711
47	L	A	0.0805
48	V	A	0.0000
49	A	A	0.0000
50	S	A	0.0000
51	I	A	0.0000
52	T	A	-0.2549
53	I	A	0.4813
54	G	A	-0.4158
55	G	A	-0.7422
56	S	A	-0.6468
57	T	A	-0.7771
58	N	A	-1.6272
59	Y	A	-1.3931
60	A	A	-1.5067
61	D	A	-2.6061
62	S	A	-1.8364
63	V	A	0.0000
64	K	A	-2.8093
65	G	A	-1.9007
66	R	A	-1.8955
67	F	A	0.0000
68	T	A	-1.2533
69	I	A	0.0000
70	S	A	-0.6394
71	R	A	-0.7383
72	D	A	-1.3894
73	N	A	-0.7449
74	A	A	-1.0307
75	K	A	-2.0545
76	N	A	-1.2511
77	T	A	0.0000
78	V	A	0.0000
79	Y	A	-0.7784
80	L	A	0.0000
81	Q	A	-1.7410
82	M	A	0.0000
83	N	A	-2.2280
84	S	A	-1.6923
85	L	A	0.0000
86	R	A	-3.0220
87	A	A	-2.0271
88	E	A	-2.4601
89	D	A	0.0000
90	T	A	-0.8473
91	A	A	0.0000
92	V	A	0.0406
93	Y	A	0.0000
94	Y	A	0.0730
95	C	A	0.0000
96	N	A	0.0000
97	D	A	0.0000
98	F	A	0.7095
99	T	A	-0.2145
100	R	A	-0.4618
101	L	A	1.3147
102	W	A	1.3130
103	G	A	0.0258
104	G	A	0.0000
105	W	A	0.2899
106	G	A	-0.1708
107	Q	A	-0.9489
108	G	A	0.0000
109	T	A	-0.1808
110	T	A	0.0416
111	V	A	0.0000
112	T	A	-0.3254
113	V	A	0.0000
114	S	A	-0.2381
115	S	A	0.2837
116	L	A	1.6662
117	L	A	1.3485
118	Q	A	-0.1628
119	G	A	-0.3170

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	-0.4751	3.5542
4.5	-0.5039	3.5542
5.0	-0.5362	3.5542
5.5	-0.5657	3.5542
6.0	-0.5856	3.5542
6.5	-0.5909	3.5542
7.0	-0.5828	3.5542
7.5	-0.5664	3.5542
8.0	-0.5454	3.5542
8.5	-0.5203	3.5542
9.0	-0.4913	3.5542