Project name: ea61d5cbf67bf61

Chain sequence(s)	A: MRRVAIVLARSNSKRIPNKELREFFGEPMLAFPIRAALASGLFDRVYVSSDSEEIIEKAKEYGAEFTTLRPESLADEQATTLDVMADEVDRLRLADEDVVACLYGAAVFLTPELLREAYAALGDDTDFVFTATPFLYPPLRAFTLADGVQLVFPQFFNTRTQDLPTLYYDAGQLYMGRAGAFRDKLPIFSAKSIALVQSRLAAVDIDTEEDLRLAELLYRELREERA
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)                                                   (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea61d5cbf67bf61/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:51)

• Minimal score value: -4.9623
• Maximal score value: 3.1333
• Average score: -0.7546
• Total score value: -171.2953

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	-0.2333
2	R	A	-1.2171
3	R	A	-1.5022
4	V	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	-2.0000
11	S	A	-2.3308
12	N	A	-3.0442
13	S	A	-3.1932
14	K	A	-3.7216
15	R	A	-3.4857
16	I	A	0.0000
17	P	A	-2.1953
18	N	A	-2.6361
19	K	A	-2.3567
20	E	A	0.0000
21	L	A	-1.4473
22	R	A	-1.8276
23	E	A	-2.3379
24	F	A	0.0000
25	F	A	-0.6642
26	G	A	-1.0163
27	E	A	-1.2339
28	P	A	0.0000
29	M	A	0.0000
30	L	A	0.0000
31	A	A	0.0000
32	F	A	0.0000
33	P	A	0.0000
34	I	A	0.0000
35	R	A	-0.4766
36	A	A	0.0000
37	A	A	0.0000
38	L	A	0.1782
39	A	A	-0.0003
40	S	A	0.0000
41	G	A	-0.7055
42	L	A	0.0000
43	F	A	-1.3782
44	D	A	-2.3787
45	R	A	-2.0859
46	V	A	0.0000
47	Y	A	0.0000
48	V	A	0.0000
49	S	A	0.0000
50	S	A	0.0000
51	D	A	-1.8269
52	S	A	-2.4147
53	E	A	-3.3275
54	E	A	-3.6359
55	I	A	0.0000
56	I	A	0.0000
57	E	A	-3.9999
58	K	A	-3.1506
59	A	A	0.0000
60	K	A	-2.9988
61	E	A	-2.9856
62	Y	A	-1.5818
63	G	A	-1.4408
64	A	A	0.0000
65	E	A	-1.2534
66	F	A	-0.0603
67	T	A	0.1221
68	T	A	-0.0727
69	L	A	-0.1590
70	R	A	0.0000
71	P	A	-1.0689
72	E	A	-2.1585
73	S	A	-1.6743
74	L	A	-1.5173
75	A	A	0.0000
76	D	A	-2.9668
77	E	A	-3.2575
78	Q	A	-2.3466
79	A	A	-1.6165
80	T	A	-0.9690
81	T	A	-0.2938
82	L	A	-0.8206
83	D	A	-1.1060
84	V	A	0.0000
85	M	A	0.0000
86	A	A	-1.5634
87	D	A	-1.3186
88	E	A	0.0000
89	V	A	0.0000
90	D	A	-2.1602
91	R	A	-1.8526
92	L	A	0.0000
93	R	A	-2.6408
94	L	A	0.0000
95	A	A	-2.0479
96	D	A	-3.2161
97	E	A	-2.9622
98	D	A	0.0000
99	V	A	0.0000
100	V	A	0.0000
101	A	A	0.0000
102	C	A	0.0000
103	L	A	0.0000
104	Y	A	0.1418
105	G	A	0.0000
106	A	A	-0.2586
107	A	A	0.0000
108	V	A	0.0000
109	F	A	0.0000
110	L	A	0.0000
111	T	A	-0.9127
112	P	A	-1.2557
113	E	A	-2.1511
114	L	A	0.0000
115	L	A	0.0000
116	R	A	-2.4239
117	E	A	-2.5843
118	A	A	0.0000
119	Y	A	-0.8353
120	A	A	-0.7569
121	A	A	-0.5636
122	L	A	0.0000
123	G	A	-1.6188
124	D	A	-3.0913
125	D	A	-3.1226
126	T	A	-2.0931
127	D	A	-1.3026
128	F	A	0.0000
129	V	A	0.0000
130	F	A	0.0000
131	T	A	0.0000
132	A	A	0.0000
133	T	A	0.0000
134	P	A	1.7843
135	F	A	2.5670
136	L	A	2.5613
137	Y	A	2.2466
138	P	A	0.9520
139	P	A	1.3428
140	L	A	0.9455
141	R	A	0.5319
142	A	A	1.7622
143	F	A	3.1333
144	T	A	1.9053
145	L	A	1.8149
146	A	A	0.2067
147	D	A	-1.2433
148	G	A	0.2417
149	V	A	2.0880
150	Q	A	1.2458
151	L	A	2.3806
152	V	A	2.4040
153	F	A	1.5408
154	P	A	0.3301
155	Q	A	-0.7065
156	F	A	-0.3186
157	F	A	-0.1489
158	N	A	-1.7109
159	T	A	-1.9660
160	R	A	-2.8828
161	T	A	-1.9123
162	Q	A	-2.4744
163	D	A	-2.4724
164	L	A	-1.3493
165	P	A	-0.5271
166	T	A	0.4225
167	L	A	1.6581
168	Y	A	2.4330
169	Y	A	2.1157
170	D	A	1.1215
171	A	A	0.0000
172	G	A	0.0000
173	Q	A	0.0000
174	L	A	0.0000
175	Y	A	0.0000
176	M	A	0.0000
177	G	A	0.0000
178	R	A	-1.9803
179	A	A	0.0000
180	G	A	-2.5107
181	A	A	0.0000
182	F	A	0.0000
183	R	A	-2.4961
184	D	A	-2.8540
185	K	A	-2.2820
186	L	A	-0.9424
187	P	A	-0.2093
188	I	A	0.0000
189	F	A	1.6827
190	S	A	0.4486
191	A	A	-0.2524
192	K	A	-1.4194
193	S	A	-0.2311
194	I	A	0.8586
195	A	A	1.3649
196	L	A	0.7248
197	V	A	1.6512
198	Q	A	0.2359
199	S	A	-0.2697
200	R	A	-0.1902
201	L	A	0.1759
202	A	A	-0.1710
203	A	A	0.0000
204	V	A	0.0000
205	D	A	-0.9790
206	I	A	0.0000
207	D	A	-2.6309
208	T	A	-2.7027
209	E	A	-2.5501
210	E	A	-3.0423
211	D	A	-2.4241
212	L	A	0.0000
213	R	A	-2.3959
214	L	A	-0.9375
215	A	A	0.0000
216	E	A	-1.2816
217	L	A	-0.0751
218	L	A	0.0000
219	Y	A	-1.7343
220	R	A	-3.4273
221	E	A	-3.5695
222	L	A	-3.2121
223	R	A	-4.7758
224	E	A	-4.9623
225	E	A	-4.6326
226	R	A	-4.2015
227	A	A	-2.6553

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	-0.3542	6.0735
4.5	-0.454	6.0735
5.0	-0.5811	6.0735
5.5	-0.7187	6.0735
6.0	-0.8488	6.0735
6.5	-0.9551	6.0735
7.0	-1.0291	6.0735
7.5	-1.0758	6.0735
8.0	-1.1049	6.0735
8.5	-1.1208	6.0735
9.0	-1.123	6.0735