Project name: 7ce4cb6fd479ead

Chain sequence(s)	A: MEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD
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                                          (00:03:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ce4cb6fd479ead/tmp/folded.pdb                (00:03:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:26)

• Minimal score value: -3.7055
• Maximal score value: 1.8844
• Average score: -0.9721
• Total score value: -155.5289

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	0.1110
2	E	A	-1.7148
3	A	A	-1.2810
4	G	A	-2.0929
5	R	A	-2.9631
6	P	A	-2.0357
7	R	A	-2.7143
8	P	A	-1.7210
9	V	A	-0.3381
10	L	A	-0.7554
11	R	A	-1.1615
12	S	A	0.0000
13	V	A	0.7497
14	N	A	-0.9518
15	S	A	-1.4148
16	R	A	-2.3703
17	E	A	-1.7713
18	P	A	-1.3352
19	S	A	0.0000
20	Q	A	-1.3245
21	V	A	0.0000
22	I	A	-0.6645
23	F	A	0.0000
24	C	A	-1.0517
25	N	A	0.0000
26	R	A	-2.2596
27	S	A	0.0000
28	P	A	-0.9283
29	R	A	-0.8535
30	V	A	0.2455
31	V	A	0.0000
32	L	A	0.0858
33	P	A	0.0000
34	V	A	0.0000
35	W	A	-0.4578
36	L	A	0.0000
37	N	A	-1.3072
38	F	A	-0.8305
39	D	A	-2.3648
40	G	A	-1.9913
41	E	A	-2.8518
42	P	A	-1.7981
43	Q	A	-1.2746
44	P	A	-0.5823
45	Y	A	0.0554
46	P	A	-0.1396
47	T	A	0.0735
48	L	A	0.0000
49	P	A	-0.5273
50	P	A	-1.0220
51	G	A	-1.3118
52	T	A	-0.9331
53	G	A	-1.4231
54	R	A	-1.7740
55	R	A	-2.3267
56	I	A	0.0000
57	H	A	-1.5835
58	S	A	0.0000
59	Y	A	-0.7497
60	R	A	-0.8479
61	G	A	0.1436
62	H	A	0.0000
63	L	A	0.0000
64	W	A	0.0000
65	L	A	0.0000
66	F	A	0.0000
67	R	A	0.0000
68	D	A	0.0000
69	A	A	-0.2648
70	G	A	-0.5550
71	T	A	-0.8432
72	H	A	-1.0282
73	D	A	-0.9899
74	G	A	-0.4997
75	L	A	0.0000
76	L	A	-0.2607
77	V	A	0.0000
78	N	A	-1.0763
79	Q	A	-1.5019
80	T	A	-1.0139
81	E	A	-0.9094
82	L	A	0.1539
83	F	A	0.0000
84	V	A	1.7235
85	P	A	0.0000
86	S	A	0.4389
87	L	A	0.3526
88	N	A	-0.2559
89	V	A	0.5074
90	D	A	-1.5187
91	G	A	-1.3690
92	Q	A	-1.3631
93	P	A	-0.6378
94	I	A	0.4247
95	F	A	0.5837
96	A	A	0.0000
97	N	A	-0.7671
98	I	A	0.0000
99	T	A	-0.6420
100	L	A	0.3540
101	P	A	0.8748
102	V	A	1.8844
103	Y	A	0.5484
104	T	A	0.0446
105	L	A	0.3599
106	K	A	-1.5221
107	E	A	-1.6771
108	R	A	-1.3328
109	C	A	-0.5274
110	L	A	0.0000
111	Q	A	-0.4613
112	V	A	0.6130
113	V	A	0.7121
114	R	A	-0.0422
115	S	A	0.4543
116	L	A	1.3743
117	V	A	-0.2635
118	K	A	-2.0175
119	P	A	-2.5307
120	E	A	-3.2868
121	N	A	-2.8098
122	Y	A	0.0000
123	R	A	-3.7055
124	R	A	-3.2747
125	L	A	-1.7136
126	D	A	-1.9501
127	I	A	-0.2268
128	V	A	0.7131
129	R	A	-1.7093
130	S	A	-0.9593
131	L	A	-1.1210
132	Y	A	0.0000
133	E	A	-3.3859
134	D	A	-2.7028
135	L	A	0.0000
136	E	A	-3.1170
137	D	A	-3.1096
138	H	A	-2.5365
139	P	A	-1.9684
140	N	A	-2.4366
141	V	A	0.0000
142	Q	A	-3.2196
143	K	A	-3.5809
144	D	A	-2.8275
145	L	A	0.0000
146	E	A	-3.6968
147	R	A	-3.3230
148	L	A	-2.2631
149	T	A	-2.1928
150	Q	A	-2.7728
151	E	A	-3.0320
152	R	A	-2.6422
153	I	A	-1.2442
154	A	A	-1.8160
155	H	A	-2.4990
156	Q	A	-2.4711
157	R	A	-2.5373
158	M	A	-0.9906
159	G	A	-1.8087
160	D	A	-2.5081

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	-0.8972	2.3002
4.5	-0.9691	2.3002
5.0	-1.0589	2.3002
5.5	-1.1474	2.3002
6.0	-1.2202	2.3002
6.5	-1.2721	2.3002
7.0	-1.3048	2.3002
7.5	-1.3241	2.3002
8.0	-1.3359	2.3001
8.5	-1.3419	2.2998
9.0	-1.3405	2.2988