Project name: e16d06fe8a721f0

Chain sequence(s)	A: AEELTQSPLSLPVTLGQPASISCRSSQSLLLSDGDTYLNWYQQRPGQSPRRLIYKVSNRDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQGAHWPYTFGQGTKLEIK
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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e16d06fe8a721f0/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)

• Minimal score value: -3.0038
• Maximal score value: 1.2331
• Average score: -0.705
• Total score value: -78.961

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	A	A	-0.3562
2	E	A	-1.0211
3	E	A	-2.2343
4	L	A	0.0000
5	T	A	-1.2258
6	Q	A	0.0000
7	S	A	-0.3398
8	P	A	0.2267
9	L	A	1.0189
10	S	A	0.2042
11	L	A	-0.0864
12	P	A	-0.6722
13	V	A	0.0000
14	T	A	-0.9794
15	L	A	-0.7939
16	G	A	-1.5125
17	Q	A	-1.9950
18	P	A	-1.9022
19	A	A	0.0000
20	S	A	-0.7092
21	I	A	0.0000
22	S	A	-1.0253
23	C	A	0.0000
24	R	A	-2.8259
25	S	A	0.0000
26	S	A	-1.9907
27	Q	A	-1.9545
28	S	A	-0.7832
29	L	A	0.0000
30	L	A	0.5415
31	L	A	0.0400
32	S	A	-0.8536
33	D	A	-1.9160
34	G	A	-1.1698
35	D	A	-0.8393
36	T	A	0.0000
37	Y	A	0.2325
38	L	A	0.0000
39	N	A	-0.2272
40	W	A	0.0000
41	Y	A	-0.4308
42	Q	A	0.0000
43	Q	A	-1.6904
44	R	A	-2.2469
45	P	A	-1.3804
46	G	A	-1.5716
47	Q	A	-2.2755
48	S	A	-1.7139
49	P	A	-1.6639
50	R	A	-2.0616
51	R	A	-1.3823
52	L	A	0.0000
53	I	A	0.0000
54	Y	A	-0.9042
55	K	A	-1.1919
56	V	A	-0.7992
57	S	A	-1.1137
58	N	A	-1.8480
59	R	A	-2.1514
60	D	A	-1.4173
61	S	A	-0.9517
62	G	A	-0.9488
63	V	A	-1.2861
64	P	A	-1.3168
65	D	A	-2.3735
66	R	A	-2.0633
67	F	A	0.0000
68	S	A	-1.2677
69	G	A	0.0000
70	S	A	-0.8327
71	G	A	-0.9939
72	S	A	-0.7370
73	G	A	-0.6877
74	T	A	-1.4767
75	D	A	-2.0767
76	F	A	0.0000
77	T	A	-0.9768
78	L	A	0.0000
79	K	A	-1.5092
80	I	A	0.0000
81	S	A	-2.1993
82	R	A	-3.0038
83	V	A	0.0000
84	E	A	-1.9995
85	A	A	-1.1012
86	E	A	-2.1545
87	D	A	0.0000
88	V	A	-0.8264
89	G	A	0.0000
90	V	A	-0.3917
91	Y	A	0.0000
92	Y	A	0.0695
93	C	A	0.0000
94	M	A	0.6952
95	Q	A	0.0000
96	G	A	0.5400
97	A	A	0.4574
98	H	A	0.4295
99	W	A	1.1154
100	P	A	0.9469
101	Y	A	1.0903
102	T	A	0.7330
103	F	A	1.2331
104	G	A	0.0000
105	Q	A	-0.7785
106	G	A	0.0000
107	T	A	0.0000
108	K	A	-0.6834
109	L	A	0.0000
110	E	A	-0.8011
111	I	A	-0.4181
112	K	A	-1.4225

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	-0.58	4.3113
4.5	-0.6348	4.3073
5.0	-0.6982	4.3049
5.5	-0.7601	4.3107
6.0	-0.8095	4.3321
6.5	-0.8387	4.3662
7.0	-0.8487	4.3972
7.5	-0.8459	4.415
8.0	-0.8347	4.4224
8.5	-0.8154	4.4249
9.0	-0.7881	4.4255