Project name: bfdaf7af2c2bc4f

Chain sequence(s)	A: MSCYDLCRPCGPTPLANSCNEPCVRQCQDSRVVIQPSPVVVTLPGPILSSFPQNTAVGSSTSAAVGSILSEEGVPISCGGFGISGLGSRFSGRRCLPC
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bfdaf7af2c2bc4f/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -2.5827
• Maximal score value: 3.5602
• Average score: 0.207
• Total score value: 20.2909

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	M	A	0.6758
2	S	A	0.3784
3	C	A	-0.1796
4	Y	A	0.3053
5	D	A	-0.8712
6	L	A	-0.2247
7	C	A	-0.5107
8	R	A	-1.8097
9	P	A	-0.7443
10	C	A	-0.6550
11	G	A	-0.7613
12	P	A	-0.4140
13	T	A	-0.1267
14	P	A	0.1431
15	L	A	1.0139
16	A	A	0.1288
17	N	A	-0.9684
18	S	A	-0.9066
19	C	A	-1.2677
20	N	A	-2.0773
21	E	A	-2.1933
22	P	A	-0.7854
23	C	A	-0.2437
24	V	A	0.7108
25	R	A	-1.2463
26	Q	A	-1.5197
27	C	A	-0.8600
28	Q	A	-1.9995
29	D	A	-2.5827
30	S	A	-1.4284
31	R	A	-0.9985
32	V	A	1.8688
33	V	A	2.7707
34	I	A	2.4561
35	Q	A	0.2332
36	P	A	-0.0214
37	S	A	0.1139
38	P	A	0.9034
39	V	A	2.8647
40	V	A	3.5602
41	V	A	3.3991
42	T	A	2.0619
43	L	A	1.8925
44	P	A	0.6896
45	G	A	0.3827
46	P	A	1.0448
47	I	A	2.3979
48	L	A	2.4472
49	S	A	1.4333
50	S	A	1.0537
51	F	A	1.3473
52	P	A	-0.3411
53	Q	A	-1.4482
54	N	A	-1.4791
55	T	A	-0.6000
56	A	A	0.2284
57	V	A	1.3198
58	G	A	0.2372
59	S	A	-0.1558
60	S	A	-0.1224
61	T	A	-0.0639
62	S	A	0.1032
63	A	A	0.4373
64	A	A	1.0816
65	V	A	2.0829
66	G	A	0.6701
67	S	A	0.2959
68	I	A	1.3448
69	L	A	0.9049
70	S	A	-0.3923
71	E	A	-2.0639
72	E	A	-1.9099
73	G	A	-0.6578
74	V	A	1.2913
75	P	A	1.2721
76	I	A	2.3653
77	S	A	1.0719
78	C	A	1.0329
79	G	A	0.3326
80	G	A	0.5090
81	F	A	1.8816
82	G	A	1.2683
83	I	A	1.9513
84	S	A	0.7436
85	G	A	0.4900
86	L	A	0.9924
87	G	A	-0.1237
88	S	A	-0.7079
89	R	A	-1.2141
90	F	A	0.3875
91	S	A	-0.7205
92	G	A	-1.6285
93	R	A	-2.3007
94	R	A	-2.0448
95	C	A	0.0735
96	L	A	1.1163
97	P	A	0.7839
98	C	A	1.1149

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	0.9946	5.0204
4.5	0.9541	5.0204
5.0	0.9004	5.0204
5.5	0.8377	5.0204
6.0	0.7724	5.0204
6.5	0.7112	5.0204
7.0	0.6593	5.0204
7.5	0.6187	5.0204
8.0	0.5879	5.0204
8.5	0.5652	5.0204
9.0	0.5504	5.0204