Project name: c37bd1183223831

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c37bd1183223831/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:14)

• Minimal score value: -4.5559
• Maximal score value: 2.7445
• Average score: -0.3875
• Total score value: -54.6307

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	1.2882
2	P	A	0.9060
3	L	A	1.3556
4	P	A	0.2235
5	P	A	-0.8107
6	H	A	-1.4477
7	P	A	-1.1478
8	G	A	-1.1705
9	H	A	-1.3777
10	P	A	-0.7447
11	G	A	-0.3731
12	Y	A	0.4592
13	I	A	1.8382
14	N	A	0.8931
15	F	A	2.0232
16	S	A	0.5136
17	Y	A	0.3596
18	E	A	-1.5537
19	H	A	-1.7267
20	P	A	-1.3708
21	P	A	-1.3248
22	S	A	-0.8471
23	H	A	-0.9177
24	T	A	-0.3187
25	L	A	0.3276
26	Q	A	-1.1767
27	P	A	-1.3608
28	H	A	-1.8015
29	H	A	-1.7569
30	H	A	-0.8673
31	L	A	1.2548
32	P	A	1.4664
33	V	A	2.7445
34	V	A	2.4869
35	P	A	0.5949
36	A	A	-0.2533
37	Q	A	-1.3099
38	Q	A	-1.4217
39	P	A	-0.3143
40	V	A	0.8839
41	A	A	0.0548
42	P	A	-0.7475
43	Q	A	-1.5227
44	Q	A	-1.5265
45	P	A	-0.4180
46	M	A	1.1293
47	M	A	1.6491
48	P	A	1.2170
49	V	A	1.6999
50	P	A	0.0365
51	G	A	-0.9464
52	H	A	-1.4386
53	H	A	-1.4508
54	S	A	-0.6142
55	M	A	0.3890
56	T	A	-0.0746
57	P	A	-0.5484
58	T	A	-1.0629
59	Q	A	-2.2690
60	H	A	-2.5056
61	H	A	-2.6809
62	Q	A	-2.3097
63	P	A	-1.3166
64	N	A	-0.9774
65	I	A	0.9222
66	P	A	0.1553
67	P	A	-0.2833
68	S	A	-0.5157
69	A	A	-1.0699
70	Q	A	-1.6657
71	Q	A	-1.5163
72	P	A	-0.6362
73	F	A	0.3400
74	Q	A	-0.8432
75	Q	A	-1.0662
76	P	A	-0.3525
77	F	A	0.4717
78	Q	A	-0.9910
79	P	A	-0.5824
80	Q	A	-0.7531
81	A	A	0.0757
82	I	A	1.2327
83	P	A	0.0653
84	P	A	-0.6121
85	Q	A	-1.6331
86	S	A	-1.8000
87	H	A	-1.9906
88	Q	A	-1.9461
89	P	A	-0.9902
90	M	A	-0.3634
91	Q	A	-1.3917
92	P	A	-1.2731
93	Q	A	-1.4290
94	S	A	-0.8891
95	P	A	-0.2319
96	L	A	0.7959
97	H	A	-0.3482
98	P	A	-0.2051
99	M	A	0.4514
100	Q	A	-0.6122
101	P	A	0.1295
102	L	A	1.0620
103	A	A	0.1315
104	P	A	-0.5525
105	Q	A	-1.0579
106	P	A	-0.6626
107	P	A	-0.0587
108	L	A	1.2339
109	P	A	0.9466
110	P	A	1.2186
111	L	A	2.6358
112	F	A	2.5990
113	S	A	1.2451
114	M	A	1.2861
115	Q	A	-0.1967
116	P	A	0.0709
117	L	A	1.4054
118	S	A	0.9290
119	P	A	1.3776
120	I	A	2.4814
121	L	A	2.0583
122	P	A	0.4952
123	E	A	-0.2779
124	L	A	0.8230
125	P	A	0.2033
126	L	A	0.8718
127	E	A	-0.5394
128	A	A	0.0797
129	W	A	0.8230
130	P	A	-0.2186
131	A	A	-0.4883
132	T	A	-1.4234
133	D	A	-3.1829
134	K	A	-3.8147
135	T	A	-3.4702
136	K	A	-4.2386
137	R	A	-4.5559
138	E	A	-4.1850
139	E	A	-3.2256
140	V	A	-1.1358
141	D	A	-1.9625

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	1.2244	5.5672
4.5	1.1877	5.5672
5.0	1.1479	5.5672
5.5	1.1244	5.5672
6.0	1.133	5.5672
6.5	1.1673	5.5672
7.0	1.2039	5.5672
7.5	1.2292	5.5672
8.0	1.246	5.5672
8.5	1.2606	5.5672
9.0	1.2759	5.5672