Project name: 37e0e5d24226e60

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQNMIRHPYTSYGYEPMGGWLHHQIIPVVSQQTPQSHALQPHHHIPMVPAQQPGIPQQPMMPLPGQHSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPLQPQSPMHPIQPLLPQPPLPPMFSMQSLLPDLPLEAWPATDKTKREEVD
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 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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37e0e5d24226e60/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)

• Minimal score value: -4.2584
• Maximal score value: 3.2139
• Average score: -0.1585
• Total score value: -27.4155

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	1.2977
2	P	A	0.9076
3	L	A	1.3570
4	P	A	0.1521
5	P	A	-0.7917
6	H	A	-1.4120
7	P	A	-1.1112
8	G	A	-1.3108
9	H	A	-1.2300
10	P	A	-0.6423
11	G	A	-0.4002
12	Y	A	0.4858
13	I	A	1.9019
14	N	A	0.9887
15	F	A	2.4359
16	S	A	1.3757
17	Y	A	1.4358
18	E	A	0.0688
19	V	A	1.6764
20	L	A	1.7990
21	T	A	0.8122
22	P	A	0.6313
23	L	A	0.9918
24	K	A	-0.0133
25	W	A	0.9525
26	Y	A	1.4019
27	Q	A	-0.3330
28	N	A	-1.0423
29	M	A	0.5155
30	I	A	0.8767
31	R	A	-1.4200
32	H	A	-1.2405
33	P	A	-0.2030
34	Y	A	1.1135
35	T	A	0.5629
36	S	A	0.5925
37	Y	A	1.3101
38	G	A	0.2385
39	Y	A	0.6105
40	E	A	-1.0125
41	P	A	-0.4949
42	M	A	0.7497
43	G	A	0.2316
44	G	A	0.3165
45	W	A	1.1460
46	L	A	1.1634
47	H	A	-0.6127
48	H	A	-0.4047
49	Q	A	0.0848
50	I	A	2.3187
51	I	A	3.1481
52	P	A	2.4951
53	V	A	3.2139
54	V	A	2.2518
55	S	A	0.1666
56	Q	A	-1.1968
57	Q	A	-1.8891
58	T	A	-1.5026
59	P	A	-1.5232
60	Q	A	-1.8798
61	S	A	-1.1758
62	H	A	-1.2396
63	A	A	-0.1947
64	L	A	0.5569
65	Q	A	-1.0576
66	P	A	-1.3173
67	H	A	-1.7456
68	H	A	-1.6006
69	H	A	-0.6833
70	I	A	1.5389
71	P	A	1.3076
72	M	A	2.1427
73	V	A	2.2003
74	P	A	0.3885
75	A	A	-0.3678
76	Q	A	-1.6857
77	Q	A	-1.7940
78	P	A	-0.9024
79	G	A	-0.4416
80	I	A	0.9444
81	P	A	-0.4044
82	Q	A	-1.3442
83	Q	A	-1.2807
84	P	A	-0.4084
85	M	A	1.0882
86	M	A	1.5880
87	P	A	0.9858
88	L	A	1.3685
89	P	A	-0.0896
90	G	A	-1.0907
91	Q	A	-1.6235
92	H	A	-1.5545
93	S	A	-0.6634
94	M	A	0.3873
95	T	A	-0.0939
96	P	A	-0.5370
97	T	A	-1.0726
98	Q	A	-2.2582
99	H	A	-2.4993
100	H	A	-2.6931
101	Q	A	-2.3967
102	P	A	-1.4598
103	N	A	-0.9518
104	L	A	0.9356
105	P	A	0.8076
106	L	A	1.3299
107	P	A	0.1760
108	A	A	-0.6366
109	Q	A	-1.3370
110	Q	A	-1.5874
111	P	A	-0.5777
112	F	A	0.4724
113	Q	A	-0.9828
114	P	A	-0.7071
115	Q	A	-1.1630
116	P	A	-0.5786
117	V	A	0.4468
118	Q	A	-1.0538
119	P	A	-1.1926
120	Q	A	-1.9559
121	P	A	-1.9114
122	H	A	-1.9182
123	Q	A	-1.7985
124	P	A	-0.7430
125	L	A	0.1434
126	Q	A	-1.1467
127	P	A	-1.1411
128	Q	A	-1.4335
129	S	A	-0.9993
130	P	A	-0.4837
131	M	A	0.4426
132	H	A	-0.3335
133	P	A	0.1153
134	I	A	1.3533
135	Q	A	0.0662
136	P	A	0.7632
137	L	A	1.9001
138	L	A	1.5983
139	P	A	0.1737
140	Q	A	-0.6324
141	P	A	-0.4573
142	P	A	-0.0622
143	L	A	1.1595
144	P	A	0.8228
145	P	A	1.0176
146	M	A	2.1694
147	F	A	2.3694
148	S	A	1.1150
149	M	A	1.2924
150	Q	A	0.1138
151	S	A	0.5302
152	L	A	1.7008
153	L	A	1.7065
154	P	A	0.4827
155	D	A	-0.3556
156	L	A	0.8883
157	P	A	0.1672
158	L	A	0.8771
159	E	A	-0.5834
160	A	A	0.0869
161	W	A	0.8271
162	P	A	-0.1795
163	A	A	-0.5480
164	T	A	-1.3174
165	D	A	-3.2492
166	K	A	-3.4316
167	T	A	-3.0751
168	K	A	-4.1477
169	R	A	-4.2584
170	E	A	-3.8922
171	E	A	-3.0802
172	V	A	-0.9197
173	D	A	-1.5765

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	1.2942	5.3658
4.5	1.2607	5.3658
5.0	1.223	5.3658
5.5	1.1974	5.3658
6.0	1.1999	5.3658
6.5	1.229	5.3658
7.0	1.2644	5.3658
7.5	1.2902	5.3658
8.0	1.3074	5.3658
8.5	1.322	5.3658
9.0	1.3373	5.3658