Project name: 6b94115b27ec6f1

Chain sequence(s)	C: ACQEANYGALLRELCLTQFQVDMEAVGETLWCDWGRTIRSYRELADCTWHMAEKLGCFWPNAEVDRFFLAVHGRYFRSCPISGRAVRDPPG
Selected Chain(s)	C
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 C chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6b94115b27ec6f1/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.6098
• Maximal score value: 1.8204
• Average score: -0.9808
• Total score value: -89.25

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
26	A	C	-0.1905
27	C	C	-0.8199
28	Q	C	-2.3678
29	E	C	-2.7192
30	A	C	-1.7641
31	N	C	-2.1783
32	Y	C	0.0000
33	G	C	0.0000
34	A	C	-1.2409
35	L	C	-0.8560
36	L	C	0.0000
37	R	C	-1.4148
38	E	C	-1.7840
39	L	C	-0.3056
40	C	C	0.0000
41	L	C	-0.5304
42	T	C	-0.7997
43	Q	C	-1.4482
44	F	C	0.0000
45	Q	C	-0.9568
46	V	C	0.0206
47	D	C	-1.2481
48	M	C	0.0000
49	E	C	-2.1222
50	A	C	-0.8715
51	V	C	-1.0311
52	G	C	-1.6116
53	E	C	-1.9192
54	T	C	-0.6376
55	L	C	-0.2403
56	W	C	0.0000
57	C	C	0.1167
58	D	C	-0.2332
59	W	C	0.1055
60	G	C	-0.9391
61	R	C	-1.6113
62	T	C	0.0000
63	I	C	-1.3775
64	R	C	-2.9752
65	S	C	0.0000
66	Y	C	-1.9775
67	R	C	-3.4630
68	E	C	-3.6098
69	L	C	0.0000
70	A	C	-1.9102
71	D	C	-2.4869
72	C	C	-1.4993
73	T	C	0.0000
74	W	C	-0.7786
75	H	C	-1.9390
76	M	C	-1.2664
77	A	C	0.0000
78	E	C	-2.4083
79	K	C	-2.7007
80	L	C	-1.7816
81	G	C	-1.1317
82	C	C	-0.2868
83	F	C	1.8204
84	W	C	0.9356
85	P	C	0.2206
86	N	C	-0.6686
87	A	C	-1.3428
88	E	C	-1.8462
89	V	C	0.0000
90	D	C	-2.3605
91	R	C	-2.2326
92	F	C	0.0000
93	F	C	-0.5499
94	L	C	-0.1498
95	A	C	-0.7414
96	V	C	0.0000
97	H	C	-0.9639
98	G	C	-1.4329
99	R	C	-2.2688
100	Y	C	0.0000
101	F	C	-1.0437
102	R	C	-2.0416
103	S	C	-0.9585
104	C	C	0.0241
105	P	C	0.1951
106	I	C	1.3374
107	S	C	0.1457
108	G	C	-0.4925
109	R	C	-1.8476
110	A	C	-0.7869
111	V	C	0.0373
112	R	C	-2.1902
113	D	C	-2.7519
114	P	C	-1.7915
115	P	C	-1.3400
116	G	C	-0.9733

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4393	5.8203
4.5	-0.5336	5.7888
5.0	-0.659	5.7331
5.5	-0.7958	5.6597
6.0	-0.9259	5.5809
6.5	-1.0376	5.5088
7.0	-1.1238	5.4554
7.5	-1.1855	5.4261
8.0	-1.2304	5.4139
8.5	-1.2634	5.4097
9.0	-1.2834	5.4083