Project name: 1dca1a81be87f74

Chain sequence(s)	A: MRAIAIVLARSSSKRIKNKNIIDFFNKPMLAYPIEAALNSKLFEKVFISSDSMEYVNLAKNYGASFLNLRPKVLADDRATTLEVMAYHMKELELKDEDIACCLYGASVFLQEKHLKNAFETLKENTDYVFTCAPFSASPYRSFSLENGVQMAFKEHFNTRTQDLKTLYHDAGLLYMGKAQAFKEMRPIFSQNSIALELSPLEVQDIDTLEDLELAKLKYSRLKNACQ
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 globular. Max 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                                          (00:03:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1dca1a81be87f74/tmp/folded.pdb                (00:03:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:49)

• Minimal score value: -3.6808
• Maximal score value: 1.8263
• Average score: -0.8509
• Total score value: -193.1637

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	-0.3871
2	R	A	-1.6748
3	A	A	0.0000
4	I	A	0.0000
5	A	A	0.0000
6	I	A	0.0000
7	V	A	0.0000
8	L	A	0.0000
9	A	A	0.0000
10	R	A	-1.4271
11	S	A	-1.5165
12	S	A	-2.2538
13	S	A	-2.8824
14	K	A	-3.6808
15	R	A	-3.2973
16	I	A	0.0000
17	K	A	-3.1208
18	N	A	-2.2280
19	K	A	-1.8121
20	N	A	0.0000
21	I	A	-0.6517
22	I	A	-1.0065
23	D	A	-1.9698
24	F	A	0.0000
25	F	A	-0.6838
26	N	A	-1.7415
27	K	A	-1.6585
28	P	A	-0.9531
29	M	A	0.0000
30	L	A	0.0000
31	A	A	0.0000
32	Y	A	-0.2889
33	P	A	0.0000
34	I	A	0.0000
35	E	A	-1.2107
36	A	A	0.0000
37	A	A	0.0000
38	L	A	-1.3945
39	N	A	-2.2270
40	S	A	0.0000
41	K	A	-2.3395
42	L	A	-1.3253
43	F	A	-1.3873
44	E	A	-2.1324
45	K	A	-1.8400
46	V	A	0.0000
47	F	A	0.0000
48	I	A	0.0000
49	S	A	0.0000
50	S	A	0.0000
51	D	A	-0.7488
52	S	A	-0.8336
53	M	A	-0.7546
54	E	A	-1.8968
55	Y	A	0.0000
56	V	A	0.0000
57	N	A	-2.2670
58	L	A	-1.4453
59	A	A	0.0000
60	K	A	-2.3366
61	N	A	-2.1661
62	Y	A	-1.3797
63	G	A	-1.3650
64	A	A	0.0000
65	S	A	-0.6480
66	F	A	-0.0308
67	L	A	0.3980
68	N	A	-0.4831
69	L	A	0.1600
70	R	A	0.0000
71	P	A	-0.3760
72	K	A	-1.0448
73	V	A	0.2260
74	L	A	-0.5530
75	A	A	0.0000
76	D	A	-2.3008
77	D	A	-3.1212
78	R	A	-2.6644
79	A	A	-1.5715
80	T	A	-1.0825
81	T	A	-0.2645
82	L	A	-0.3989
83	E	A	-0.7242
84	V	A	0.0000
85	M	A	0.0000
86	A	A	0.0000
87	Y	A	-0.6402
88	H	A	0.0000
89	M	A	0.0000
90	K	A	-2.7023
91	E	A	-1.7496
92	L	A	-1.4733
93	E	A	-2.9495
94	L	A	0.0000
95	K	A	-3.4643
96	D	A	-3.0046
97	E	A	-3.1609
98	D	A	0.0000
99	I	A	0.0000
100	A	A	0.0000
101	C	A	0.0000
102	C	A	0.0000
103	L	A	0.0000
104	Y	A	0.1649
105	G	A	0.0000
106	A	A	-0.1732
107	S	A	0.0000
108	V	A	0.0000
109	F	A	0.0000
110	L	A	0.0000
111	Q	A	-1.8381
112	E	A	-2.9703
113	K	A	-3.1137
114	H	A	0.0000
115	L	A	0.0000
116	K	A	-3.1004
117	N	A	-2.8518
118	A	A	0.0000
119	F	A	-1.6796
120	E	A	-2.6427
121	T	A	-1.7352
122	L	A	-1.8596
123	K	A	-3.1872
124	E	A	-3.5346
125	N	A	-2.9284
126	T	A	0.0000
127	D	A	-1.3895
128	Y	A	0.0000
129	V	A	0.0000
130	F	A	0.0000
131	T	A	0.0000
132	C	A	0.0000
133	A	A	0.0000
134	P	A	0.4346
135	F	A	1.2771
136	S	A	0.5028
137	A	A	0.2384
138	S	A	-0.2013
139	P	A	0.3643
140	Y	A	-0.2256
141	R	A	-0.3721
142	S	A	0.5375
143	F	A	1.8263
144	S	A	0.9165
145	L	A	0.9127
146	E	A	-1.4566
147	N	A	-1.7152
148	G	A	-0.2650
149	V	A	1.4476
150	Q	A	0.1066
151	M	A	0.6266
152	A	A	0.4973
153	F	A	-0.0948
154	K	A	-1.8910
155	E	A	-2.3420
156	H	A	-1.7571
157	F	A	-0.7152
158	N	A	-1.8328
159	T	A	-2.3991
160	R	A	-3.0229
161	T	A	-2.6671
162	Q	A	-3.0016
163	D	A	-3.4332
164	L	A	0.0000
165	K	A	-2.1745
166	T	A	-0.7310
167	L	A	0.5073
168	Y	A	0.5563
169	H	A	-0.0966
170	D	A	-0.6738
171	A	A	0.0000
172	G	A	0.0000
173	L	A	0.0000
174	L	A	0.0000
175	Y	A	0.0000
176	M	A	0.0000
177	G	A	0.0000
178	K	A	-2.1110
179	A	A	0.0000
180	Q	A	-2.3182
181	A	A	0.0000
182	F	A	0.0000
183	K	A	-2.0599
184	E	A	-2.1553
185	M	A	-0.9983
186	R	A	-0.9722
187	P	A	-0.2133
188	I	A	0.7269
189	F	A	1.4608
190	S	A	-0.0345
191	Q	A	-1.1924
192	N	A	-1.4444
193	S	A	-0.4275
194	I	A	0.2521
195	A	A	0.2753
196	L	A	-0.6766
197	E	A	-1.5745
198	L	A	-0.7833
199	S	A	-0.3564
200	P	A	0.0025
201	L	A	0.4806
202	E	A	-0.2986
203	V	A	0.0000
204	Q	A	-1.2501
205	D	A	-2.1231
206	I	A	0.0000
207	D	A	-2.1942
208	T	A	-1.7799
209	L	A	-0.4532
210	E	A	-2.0013
211	D	A	-1.7392
212	L	A	0.0000
213	E	A	-1.8145
214	L	A	-0.4814
215	A	A	0.0000
216	K	A	-0.9954
217	L	A	0.4384
218	K	A	-0.4587
219	Y	A	0.0000
220	S	A	-1.3782
221	R	A	-2.2414
222	L	A	-1.7120
223	K	A	-2.7132
224	N	A	-2.7336
225	A	A	-1.5070
226	C	A	-0.9624
227	Q	A	-1.5800

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	-0.7615	4.4518
4.5	-0.8457	4.4303
5.0	-0.9448	4.4069
5.5	-1.0381	4.3828
6.0	-1.1017	4.3585
6.5	-1.1194	4.3342
7.0	-1.0939	4.31
7.5	-1.0411	4.2865
8.0	-0.9738	4.2647
8.5	-0.8964	4.247
9.0	-0.8096	4.2354