Project name: 289c0adccde0219

Chain sequence(s)	A: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ
Selected Chain(s)	A
Distance of aggregation	5 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 globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/289c0adccde0219/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:01)

• Minimal score value: -2.4324
• Maximal score value: 1.904
• Average score: -0.3251
• Total score value: -57.2251

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	E	A	-2.1207
2	K	A	-2.0348
3	T	A	-0.2595
4	L	A	1.6251
5	C	A	0.5317
6	D	A	-1.1834
7	V	A	1.5644
8	C	A	1.0459
9	L	A	1.3106
10	K	A	-1.6778
11	E	A	-1.6146
12	C	A	0.4357
13	S	A	-0.4080
14	E	A	-1.5095
15	F	A	1.5872
16	S	A	0.2064
17	A	A	0.0176
18	A	A	0.3319
19	L	A	1.4083
20	N	A	-1.0235
21	E	A	-1.6876
22	L	A	0.9368
23	K	A	-1.7042
24	E	A	-2.4268
25	D	A	-1.8472
26	L	A	0.8973
27	E	A	-1.5537
28	T	A	-0.7925
29	N	A	-1.1561
30	A	A	-0.4574
31	K	A	-2.0233
32	E	A	-1.9871
33	L	A	0.4698
34	A	A	0.1158
35	G	A	-0.1538
36	M	A	0.4458
37	K	A	-1.9945
38	K	A	-2.2128
39	N	A	-1.6815
40	N	A	-1.8903
41	N	A	-1.4954
42	A	A	-0.1744
43	V	A	0.0000
44	A	A	0.2902
45	F	A	0.0000
46	Y	A	0.4083
47	A	A	0.0000
48	Y	A	0.1422
49	L	A	0.0000
50	S	A	-0.3681
51	K	A	-1.7189
52	S	A	-0.3092
53	L	A	0.2270
54	P	A	-0.1935
55	L	A	0.0000
56	N	A	-1.3109
57	S	A	-0.3930
58	V	A	0.1809
59	S	A	-0.4790
60	K	A	-1.8590
61	H	A	-0.9766
62	T	A	-0.1493
63	T	A	-0.0555
64	L	A	0.0000
65	K	A	-1.2436
66	Y	A	0.0000
67	D	A	-0.5252
68	L	A	0.6429
69	V	A	0.3495
70	D	A	-1.5820
71	L	A	0.2559
72	N	A	-0.0129
73	L	A	0.8114
74	G	A	-0.5181
75	N	A	-1.3551
76	G	A	0.0000
77	Y	A	0.0000
78	D	A	-1.3527
79	K	A	-1.7382
80	Q	A	-1.4394
81	T	A	-0.2474
82	G	A	0.0000
83	L	A	0.3244
84	F	A	0.0000
85	T	A	-0.1025
86	A	A	0.0000
87	P	A	-0.1145
88	S	A	-0.5972
89	N	A	-1.6967
90	G	A	-0.2565
91	L	A	0.3407
92	Y	A	0.0000
93	V	A	0.1541
94	F	A	0.0000
95	N	A	-0.3090
96	V	A	0.0000
97	A	A	-0.0041
98	T	A	0.0000
99	G	A	0.0000
100	A	A	0.0000
101	Q	A	-0.4858
102	D	A	-0.4384
103	S	A	-0.1012
104	S	A	0.0000
105	H	A	-0.3815
106	S	A	0.0000
107	C	A	0.0000
108	L	A	0.0000
109	E	A	0.0000
110	L	A	0.0000
111	A	A	0.0000
112	V	A	0.0000
113	N	A	-1.3563
114	G	A	-0.3790
115	V	A	1.8185
116	V	A	0.8116
117	K	A	-1.2120
118	D	A	-0.4108
119	L	A	1.4550
120	T	A	0.3983
121	W	A	0.6817
122	A	A	0.0000
123	D	A	-1.8076
124	S	A	0.0000
125	M	A	0.0982
126	D	A	-1.8909
127	H	A	-1.0120
128	V	A	1.2008
129	D	A	-1.6931
130	R	A	-1.5896
131	A	A	0.1253
132	F	A	1.9040
133	A	A	0.3409
134	T	A	-0.0685
135	T	A	0.0000
136	A	A	0.0240
137	T	A	-0.0432
138	P	A	-0.2263
139	M	A	0.0000
140	S	A	-0.1648
141	L	A	0.0000
142	N	A	-1.8068
143	E	A	-2.4324
144	N	A	-1.6345
145	D	A	-0.5497
146	K	A	-0.7891
147	V	A	0.0000
148	L	A	0.2240
149	A	A	0.0000
150	R	A	-0.2354
151	L	A	0.0000
152	G	A	0.0000
153	E	A	-1.8181
154	A	A	-0.3567
155	H	A	-0.2265
156	G	A	-0.1358
157	G	A	-0.2777
158	N	A	-0.9789
159	E	A	-0.5616
160	L	A	0.0000
161	E	A	0.0000
162	S	A	0.0000
163	N	A	-0.8067
164	K	A	-1.5527
165	Y	A	1.0465
166	L	A	0.2560
167	R	A	-1.0074
168	T	A	0.0000
169	S	A	0.0000
170	F	A	0.0000
171	S	A	0.0037
172	G	A	0.0000
173	F	A	1.0961
174	K	A	0.3006
175	V	A	1.2665
176	Q	A	-0.9251

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2133	4.1455
4.5	-0.2514	4.1455
5.0	-0.2983	4.1455
5.5	-0.345	4.1455
6.0	-0.3809	4.1455
6.5	-0.398	4.1455
7.0	-0.3967	4.1455
7.5	-0.3833	4.1455
8.0	-0.3634	4.1455
8.5	-0.3385	4.1455
9.0	-0.3081	4.1455