Project name: 55ffcc2506a6918

Chain sequence(s)	A: SPDSLAVSLGERATINCKSSQSVLYSPNNKNYLAWYQQKPGQPPKLLIYWAYTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCHQYYSTTWTFGQGTKVEIK
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/55ffcc2506a6918/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)

• Minimal score value: -3.0434
• Maximal score value: 1.8806
• Average score: -0.6403
• Total score value: -68.5112

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	S	A	-1.0704
2	P	A	-1.6494
3	D	A	-2.3376
4	S	A	-1.5762
5	L	A	-0.9361
6	A	A	-0.8114
7	V	A	0.0000
8	S	A	-1.0786
9	L	A	-0.4648
10	G	A	-1.2606
11	E	A	-2.2553
12	R	A	-2.6566
13	A	A	0.0000
14	T	A	-0.9248
15	I	A	0.0000
16	N	A	-2.0511
17	C	A	0.0000
18	K	A	-3.0110
19	S	A	-1.6842
20	S	A	-1.4711
21	Q	A	-1.7052
22	S	A	-0.8910
23	V	A	0.0000
24	L	A	0.3155
25	Y	A	0.2669
26	S	A	-0.6636
27	P	A	-0.8973
28	N	A	-1.4417
29	N	A	-1.5754
30	K	A	-0.5647
31	N	A	0.0000
32	Y	A	0.8146
33	L	A	0.0000
34	A	A	0.0000
35	W	A	0.0000
36	Y	A	0.0447
37	Q	A	0.0000
38	Q	A	-1.2127
39	K	A	-1.5632
40	P	A	-1.0250
41	G	A	-1.2729
42	Q	A	-1.8037
43	P	A	-1.3952
44	P	A	-1.3051
45	K	A	-1.6336
46	L	A	-0.5157
47	L	A	0.0000
48	I	A	0.0000
49	Y	A	0.5904
50	W	A	0.8551
51	A	A	0.0000
52	Y	A	0.8467
53	T	A	0.1828
54	R	A	-0.9671
55	E	A	-0.9932
56	S	A	-0.8373
57	G	A	-1.0603
58	V	A	0.0000
59	P	A	-1.3835
60	D	A	-2.2126
61	R	A	-1.6061
62	F	A	0.0000
63	S	A	-0.5611
64	G	A	0.1780
65	S	A	-0.4093
66	G	A	-1.0953
67	S	A	-0.9587
68	G	A	-0.9570
69	T	A	-1.9030
70	D	A	-3.0434
71	F	A	0.0000
72	T	A	-1.2124
73	L	A	0.0000
74	T	A	-0.7682
75	I	A	0.0000
76	S	A	-1.7031
77	S	A	-1.6428
78	L	A	0.0000
79	Q	A	-1.2783
80	A	A	-0.8329
81	E	A	-1.8128
82	D	A	0.0000
83	V	A	-0.6307
84	A	A	0.0000
85	V	A	-0.8066
86	Y	A	0.0000
87	Y	A	0.0494
88	C	A	0.0000
89	H	A	0.0000
90	Q	A	0.7329
91	Y	A	1.1532
92	Y	A	0.9745
93	S	A	0.2670
94	T	A	0.2875
95	T	A	0.7489
96	W	A	1.6495
97	T	A	1.3681
98	F	A	1.8806
99	G	A	-0.1408
100	Q	A	-1.1985
101	G	A	0.0000
102	T	A	-1.6734
103	K	A	-1.7532
104	V	A	0.0000
105	E	A	-1.4003
106	I	A	-0.6284
107	K	A	-1.5420

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	-0.3429	4.845
4.5	-0.3977	4.845
5.0	-0.462	4.845
5.5	-0.5239	4.845
6.0	-0.5709	4.845
6.5	-0.5938	4.845
7.0	-0.5936	4.845
7.5	-0.5787	4.845
8.0	-0.5558	4.845
8.5	-0.5265	4.845
9.0	-0.489	4.8449