Project name: L84S

Chain sequence(s)	A: QECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDEAGSKSPIQYIDIGNYTVSCSPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8c227d3016f402/tmp/folded.pdb                (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -2.8276
• Maximal score value: 1.9598
• Average score: -0.5514
• Total score value: -57.3479

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
18	Q	A	-2.2160
19	E	A	-2.6609
20	C	A	-0.9121
21	S	A	-0.3066
22	L	A	1.0185
23	Q	A	0.0000
24	S	A	-0.0300
25	C	A	0.0000
26	T	A	-0.4974
27	Q	A	-1.5271
28	H	A	-2.1866
29	Q	A	-2.0187
30	P	A	-0.7029
31	Y	A	-0.0620
32	V	A	0.7598
33	V	A	0.0000
34	D	A	-2.1022
35	D	A	-2.5018
36	P	A	-1.4024
37	C	A	-0.3719
38	P	A	0.7460
39	I	A	1.9598
40	H	A	0.5552
41	F	A	1.2744
42	Y	A	1.8042
43	S	A	-0.4553
44	K	A	-1.5387
45	W	A	0.0000
46	Y	A	-0.6543
47	I	A	0.0000
48	R	A	-0.9047
49	V	A	-0.4996
50	G	A	-1.0576
51	A	A	-1.4019
52	R	A	-2.7219
53	K	A	-2.6949
54	S	A	-1.6194
55	A	A	-1.1917
56	P	A	-0.6542
57	L	A	-0.3160
58	I	A	0.1470
59	E	A	-0.8109
60	L	A	0.0000
61	C	A	-0.9094
62	V	A	-1.2322
63	D	A	-2.5627
64	E	A	-2.8276
65	A	A	-1.5484
66	G	A	-1.6533
67	S	A	-1.9143
68	K	A	-2.2059
69	S	A	-1.1662
70	P	A	-0.4774
71	I	A	-0.0700
72	Q	A	-0.7622
73	Y	A	0.0269
74	I	A	0.7756
75	D	A	-1.3220
76	I	A	0.0000
77	G	A	-1.3432
78	N	A	-1.4142
79	Y	A	0.0000
80	T	A	-0.1564
81	V	A	0.4440
82	S	A	0.2015
83	C	A	-0.1800
84	S	A	-0.3793
85	P	A	-0.2626
86	F	A	0.0000
87	T	A	0.0000
88	I	A	0.0000
89	N	A	-1.2469
90	C	A	0.0000
91	Q	A	-1.9963
92	E	A	-2.1474
93	P	A	0.0000
94	K	A	-2.1466
95	L	A	-0.8737
96	G	A	-0.8153
97	S	A	0.0000
98	L	A	0.0000
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-0.6931
102	C	A	0.0000
103	S	A	0.7285
104	F	A	0.8398
105	Y	A	0.5366
106	E	A	-1.5292
107	D	A	-0.4259
108	F	A	1.9013
109	L	A	1.4163
110	E	A	-0.3692
111	Y	A	0.7814
112	H	A	-0.9469
113	D	A	-1.4889
114	V	A	0.0000
115	R	A	-1.4412
116	V	A	0.0000
117	V	A	0.0512
118	L	A	-0.2061
119	D	A	-0.8613
120	F	A	0.4719
121	I	A	1.8072

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	-0.0403	5.5746
4.5	-0.1413	5.3431
5.0	-0.2651	5.0327
5.5	-0.3923	4.6795
6.0	-0.5016	4.3253
6.5	-0.5775	4.0104
7.0	-0.6212	3.7645
7.5	-0.6451	3.5869
8.0	-0.6572	3.4563
8.5	-0.6575	3.3578
9.0	-0.6432	3.3483