Project name: 58cffc6f545d790

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEKSHSQAINTDRTALVLTPLKWYQSMIRQPHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:03:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/58cffc6f545d790/tmp/folded.pdb                (00:03:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:10)

• Minimal score value: -4.363
• Maximal score value: 3.0087
• Average score: -0.342
• Total score value: -58.1447

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	1.2894
2	P	A	0.9183
3	L	A	1.3816
4	P	A	0.2742
5	P	A	-0.5116
6	H	A	-1.2346
7	P	A	-0.9816
8	G	A	-1.3906
9	H	A	-1.4034
10	P	A	-0.7680
11	G	A	-0.4381
12	Y	A	0.4945
13	I	A	2.2665
14	N	A	1.5935
15	F	A	1.8353
16	S	A	0.2664
17	Y	A	0.2479
18	E	A	-2.1267
19	K	A	-2.5667
20	S	A	-1.7191
21	H	A	-2.1678
22	S	A	-1.9236
23	Q	A	-2.1491
24	A	A	-1.0948
25	I	A	-0.2091
26	N	A	-2.0406
27	T	A	-1.7597
28	D	A	-2.5764
29	R	A	-2.5794
30	T	A	-0.7981
31	A	A	0.5609
32	L	A	2.3152
33	V	A	3.0087
34	L	A	2.2757
35	T	A	1.3135
36	P	A	1.0123
37	L	A	1.4388
38	K	A	0.4850
39	W	A	1.8554
40	Y	A	1.9462
41	Q	A	0.4712
42	S	A	0.3698
43	M	A	1.1143
44	I	A	1.1341
45	R	A	-1.2288
46	Q	A	-1.7825
47	P	A	-1.2931
48	H	A	-1.6026
49	P	A	-1.1921
50	P	A	-1.1100
51	S	A	-0.8692
52	H	A	-0.9694
53	T	A	-0.2183
54	L	A	0.5905
55	Q	A	-1.0363
56	P	A	-1.3222
57	H	A	-1.9831
58	H	A	-1.8150
59	H	A	-0.8748
60	L	A	1.1831
61	P	A	1.4648
62	V	A	2.7100
63	V	A	2.4812
64	P	A	0.5960
65	A	A	-0.3153
66	Q	A	-1.3956
67	Q	A	-1.4528
68	P	A	-0.2850
69	V	A	0.9715
70	A	A	0.1228
71	P	A	-0.7499
72	Q	A	-1.5727
73	Q	A	-1.5634
74	P	A	-0.4139
75	M	A	1.1389
76	M	A	1.6434
77	P	A	1.2101
78	V	A	1.6842
79	P	A	0.0627
80	G	A	-0.9321
81	H	A	-1.4806
82	H	A	-1.4529
83	S	A	-0.5491
84	M	A	0.4613
85	T	A	-0.0044
86	P	A	-0.5208
87	T	A	-1.0334
88	Q	A	-2.2022
89	H	A	-2.4598
90	H	A	-2.5757
91	Q	A	-2.2910
92	P	A	-1.3153
93	N	A	-0.9277
94	I	A	0.9873
95	P	A	0.2318
96	P	A	-0.3105
97	S	A	-0.5150
98	A	A	-1.0301
99	Q	A	-1.6707
100	Q	A	-1.5295
101	P	A	-0.6736
102	F	A	0.3808
103	Q	A	-0.8634
104	Q	A	-1.0221
105	P	A	-0.3310
106	F	A	0.5156
107	Q	A	-0.9238
108	P	A	-0.6185
109	Q	A	-0.8162
110	A	A	0.1175
111	I	A	1.2986
112	P	A	0.1061
113	P	A	-0.6310
114	Q	A	-1.6300
115	S	A	-1.7571
116	H	A	-1.9682
117	Q	A	-1.9221
118	P	A	-0.9591
119	M	A	-0.3312
120	Q	A	-1.3697
121	P	A	-1.2718
122	Q	A	-1.4358
123	S	A	-0.8757
124	P	A	-0.2255
125	L	A	0.8035
126	H	A	-0.3445
127	P	A	-0.2089
128	M	A	0.4474
129	Q	A	-0.6101
130	P	A	0.1279
131	L	A	1.0603
132	A	A	0.1319
133	P	A	-0.5534
134	Q	A	-1.0614
135	P	A	-0.6585
136	P	A	-0.0549
137	L	A	1.2512
138	P	A	0.9434
139	P	A	1.2528
140	L	A	2.6104
141	F	A	2.6305
142	S	A	1.1606
143	M	A	1.2807
144	Q	A	-0.2375
145	P	A	0.0753
146	L	A	1.3984
147	S	A	0.9124
148	P	A	1.3485
149	I	A	2.4830
150	L	A	2.0498
151	P	A	0.4680
152	E	A	-0.3142
153	L	A	0.8275
154	P	A	0.2301
155	L	A	0.8571
156	E	A	-0.5846
157	A	A	0.0746
158	W	A	0.8330
159	P	A	-0.1569
160	A	A	-0.4588
161	T	A	-1.3707
162	D	A	-3.0381
163	K	A	-3.7105
164	T	A	-3.3515
165	K	A	-4.1981
166	R	A	-4.3630
167	E	A	-4.1406
168	E	A	-3.1956
169	V	A	-1.0247
170	D	A	-1.6818

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	0.9965	5.6324
4.5	0.96	5.6324
5.0	0.9223	5.6324
5.5	0.901	5.6324
6.0	0.9108	5.6324
6.5	0.9477	5.6324
7.0	0.9915	5.6324
7.5	1.0288	5.6324
8.0	1.0605	5.6324
8.5	1.0917	5.6324
9.0	1.125	5.6968