Project name: 15f77d4b46b179d

Chain sequence(s)	A: MPLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWLHHQIIPVLSQQHPPTHTLQPHHHIPVVPAQQPVIPQQPMMPVPGQHSMTPIQHHQPNLPPPAQQPYQPQPVQPQPHQPMQPQPPVHPMQPLPPQPPLPPMFPMQPLPPMLPDLTLEAWP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15f77d4b46b179d/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -2.3789
• Maximal score value: 3.0868
• Average score: 0.038
• Total score value: 6.2352

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	1.2911
2	P	A	0.9028
3	L	A	1.3615
4	P	A	0.2168
5	P	A	-0.8131
6	H	A	-1.4455
7	P	A	-1.0954
8	G	A	-1.3774
9	H	A	-1.3837
10	P	A	-0.7425
11	G	A	-0.4396
12	Y	A	0.4701
13	I	A	1.8160
14	N	A	1.2820
15	F	A	2.5929
16	S	A	1.6158
17	Y	A	1.7239
18	E	A	0.7292
19	V	A	2.2083
20	L	A	2.1602
21	T	A	1.0421
22	P	A	1.0010
23	L	A	1.4498
24	K	A	0.0555
25	W	A	1.1045
26	Y	A	1.0957
27	Q	A	-0.8162
28	S	A	-0.1456
29	I	A	0.6223
30	R	A	-1.0143
31	P	A	-0.7556
32	P	A	-0.3369
33	Y	A	0.8006
34	P	A	0.4967
35	S	A	0.6823
36	Y	A	1.1948
37	G	A	0.1040
38	Y	A	0.6116
39	E	A	-1.1004
40	P	A	-0.5362
41	M	A	0.5431
42	G	A	-0.0116
43	G	A	0.0369
44	W	A	1.2435
45	L	A	0.9963
46	H	A	-0.5614
47	H	A	-0.6184
48	Q	A	-0.0140
49	I	A	2.1444
50	I	A	3.0868
51	P	A	2.3902
52	V	A	3.0317
53	L	A	2.0168
54	S	A	-0.0162
55	Q	A	-1.5095
56	Q	A	-2.2148
57	H	A	-2.0845
58	P	A	-1.4112
59	P	A	-1.0576
60	T	A	-0.7093
61	H	A	-0.8733
62	T	A	-0.1551
63	L	A	0.4545
64	Q	A	-1.1151
65	P	A	-1.4004
66	H	A	-1.7645
67	H	A	-1.6340
68	H	A	-0.6447
69	I	A	1.7368
70	P	A	1.6874
71	V	A	2.8808
72	V	A	2.5474
73	P	A	0.5885
74	A	A	-0.2938
75	Q	A	-1.3538
76	Q	A	-1.1680
77	P	A	0.2573
78	V	A	1.8773
79	I	A	2.0234
80	P	A	0.2277
81	Q	A	-1.0197
82	Q	A	-1.2755
83	P	A	-0.4089
84	M	A	1.1360
85	M	A	1.6380
86	P	A	1.2155
87	V	A	1.6542
88	P	A	-0.0085
89	G	A	-1.0364
90	Q	A	-1.6410
91	H	A	-1.5523
92	S	A	-0.6437
93	M	A	0.6722
94	T	A	0.5185
95	P	A	0.4803
96	I	A	1.0205
97	Q	A	-1.2329
98	H	A	-1.8971
99	H	A	-2.3789
100	Q	A	-2.3594
101	P	A	-1.4375
102	N	A	-1.2012
103	L	A	0.4595
104	P	A	-0.0375
105	P	A	-0.4560
106	P	A	-0.6769
107	A	A	-1.0896
108	Q	A	-1.7265
109	Q	A	-1.7636
110	P	A	-0.8414
111	Y	A	-0.1296
112	Q	A	-1.2760
113	P	A	-0.8925
114	Q	A	-1.2779
115	P	A	-0.5574
116	V	A	0.4556
117	Q	A	-1.0595
118	P	A	-1.1763
119	Q	A	-1.9590
120	P	A	-1.9082
121	H	A	-1.9780
122	Q	A	-1.9485
123	P	A	-0.9696
124	M	A	-0.3266
125	Q	A	-1.3846
126	P	A	-1.2785
127	Q	A	-1.4192
128	P	A	-0.8710
129	P	A	-0.1465
130	V	A	1.0150
131	H	A	-0.2476
132	P	A	-0.1499
133	M	A	0.4774
134	Q	A	-0.6577
135	P	A	0.0495
136	L	A	0.9163
137	P	A	-0.1789
138	P	A	-0.7037
139	Q	A	-1.1482
140	P	A	-0.7067
141	P	A	-0.0545
142	L	A	1.1603
143	P	A	0.7763
144	P	A	0.9545
145	M	A	2.0927
146	F	A	2.3250
147	P	A	1.0789
148	M	A	1.1066
149	Q	A	-0.2499
150	P	A	0.0492
151	L	A	1.2296
152	P	A	0.6166
153	P	A	0.8614
154	M	A	1.5186
155	L	A	1.6074
156	P	A	0.2986
157	D	A	-0.4063
158	L	A	0.9663
159	T	A	0.3503
160	L	A	0.9876
161	E	A	-0.5323
162	A	A	0.1125
163	W	A	0.8273
164	P	A	0.0974

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	1.7984	6.6199
4.5	1.7795	6.6199
5.0	1.7614	6.6199
5.5	1.7572	6.6199
6.0	1.7786	6.6199
6.5	1.8203	6.6199
7.0	1.8608	6.6199
7.5	1.8866	6.6199
8.0	1.9007	6.6199
8.5	1.9099	6.6199
9.0	1.9184	6.6199