Project name: a58896a8e1e8fe7

Chain sequence(s)	A: NSCWTQSPSSLSASVGDRVTITCQASQDISNYLNWYQHKPGKAPKLLIYTASNLETGVPSRFSGGGSGTHFSFTITSLQPEDAATYFCQQYDNLGDLSFGGGTKVEIK
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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a58896a8e1e8fe7/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)

• Minimal score value: -2.7775
• Maximal score value: 2.0504
• Average score: -0.6232
• Total score value: -67.3071

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	N	A	-1.4579
2	S	A	-0.6519
3	C	A	0.2628
4	W	A	0.1141
5	T	A	-0.2018
6	Q	A	-0.2979
7	S	A	-0.5842
8	P	A	-0.5171
9	S	A	-0.7172
10	S	A	-0.8952
11	L	A	-0.7515
12	S	A	-1.2564
13	A	A	0.0000
14	S	A	-0.7070
15	V	A	0.0563
16	G	A	-0.6515
17	D	A	-1.5143
18	R	A	-2.2314
19	V	A	0.0000
20	T	A	-0.6374
21	I	A	0.0000
22	T	A	-0.5321
23	C	A	0.0000
24	Q	A	-1.3123
25	A	A	-1.2396
26	S	A	-1.3423
27	Q	A	-2.4252
28	D	A	-2.7775
29	I	A	0.0000
30	S	A	-1.2687
31	N	A	-0.9370
32	Y	A	-0.2709
33	L	A	0.0000
34	N	A	0.3314
35	W	A	0.0000
36	Y	A	0.0413
37	Q	A	0.0000
38	H	A	-1.4506
39	K	A	-1.9533
40	P	A	-1.3698
41	G	A	-1.6241
42	K	A	-2.4730
43	A	A	-1.5023
44	P	A	-1.4202
45	K	A	-1.5885
46	L	A	-0.2106
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.1336
50	T	A	-0.2274
51	A	A	0.0000
52	S	A	-0.8009
53	N	A	-0.9914
54	L	A	-0.2910
55	E	A	-0.6513
56	T	A	-0.4738
57	G	A	-0.5069
58	V	A	-0.3157
59	P	A	-0.3288
60	S	A	-0.3763
61	R	A	-0.7588
62	F	A	0.0000
63	S	A	-0.4683
64	G	A	-0.4770
65	G	A	-0.8942
66	G	A	-1.1097
67	S	A	-1.3054
68	G	A	-1.7489
69	T	A	-1.9609
70	H	A	-1.9213
71	F	A	0.0000
72	S	A	-0.6393
73	F	A	0.0000
74	T	A	-0.6039
75	I	A	0.0000
76	T	A	-1.2942
77	S	A	-1.0145
78	L	A	0.0000
79	Q	A	-0.8256
80	P	A	-1.2853
81	E	A	-2.0411
82	D	A	0.0000
83	A	A	-1.3152
84	A	A	0.0000
85	T	A	-0.8536
86	Y	A	0.0000
87	F	A	0.3447
88	C	A	0.0000
89	Q	A	0.0000
90	Q	A	0.0000
91	Y	A	0.2843
92	D	A	-0.7027
93	N	A	-0.9166
94	L	A	0.2656
95	G	A	-0.6268
96	D	A	-1.2137
97	L	A	0.9727
98	S	A	0.9700
99	F	A	2.0504
100	G	A	0.6252
101	G	A	-0.2207
102	G	A	0.0000
103	T	A	0.0000
104	K	A	-1.4334
105	V	A	0.0000
106	E	A	-1.7768
107	I	A	-1.0260
108	K	A	-1.5914

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	-0.4816	4.36
4.5	-0.5274	4.36
5.0	-0.5777	4.36
5.5	-0.6216	4.36
6.0	-0.6499	4.36
6.5	-0.6593	4.36
7.0	-0.6534	4.36
7.5	-0.6391	4.36
8.0	-0.6197	4.36
8.5	-0.5947	4.36
9.0	-0.5621	4.3599