Project name: e49fe811091c121

Chain sequence(s)	A: MSALLRLLRTGAPAAACLRLGTSAGTGSRRAMALYHTEERGQPCSQNYRLFFKNVTGHYISPFHDIPLKVNSKEILSCGEVIHVKILGILALIDEGETDWKLIAINANDPEASKFHDIDDVKKFKPGYLEATLNWFRLYKVPDGKPENQFAFNGEFKNKAFALEVIKSTHQCWKALLMKKCNGGAINCTNVQISDSPFRCTQEEARSLVESVSSSPNKESNEEEQVWHFLGK
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 globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e49fe811091c121/tmp/folded.pdb                (00:10:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:50)

• Minimal score value: -4.284
• Maximal score value: 2.2052
• Average score: -0.918
• Total score value: -212.9681

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	0.4717
2	S	A	0.0256
3	A	A	-0.1590
4	L	A	0.0000
5	L	A	-0.2626
6	R	A	-1.8248
7	L	A	0.0000
8	L	A	-0.6467
9	R	A	-1.9271
10	T	A	-1.3133
11	G	A	-0.9913
12	A	A	-0.5947
13	P	A	-0.2504
14	A	A	0.0000
15	A	A	-0.3348
16	A	A	0.1344
17	C	A	0.5325
18	L	A	0.0000
19	R	A	-0.9472
20	L	A	0.7186
21	G	A	0.0992
22	T	A	-0.2473
23	S	A	-0.5313
24	A	A	-0.6286
25	G	A	-0.7747
26	T	A	-0.6650
27	G	A	-0.7255
28	S	A	-0.6838
29	R	A	-1.0988
30	R	A	-0.6143
31	A	A	0.0000
32	M	A	-0.2692
33	A	A	0.0000
34	L	A	0.3719
35	Y	A	0.0000
36	H	A	-0.4505
37	T	A	-0.3764
38	E	A	-0.8128
39	E	A	-1.1932
40	R	A	-1.5296
41	G	A	0.0000
42	Q	A	-1.7657
43	P	A	-1.2255
44	C	A	-1.6807
45	S	A	-1.7721
46	Q	A	-1.5861
47	N	A	-1.4591
48	Y	A	-1.2497
49	R	A	-1.5903
50	L	A	-0.5184
51	F	A	-0.2178
52	F	A	0.0749
53	K	A	-0.5675
54	N	A	-0.2719
55	V	A	0.1965
56	T	A	-0.1930
57	G	A	-0.7058
58	H	A	-1.4359
59	Y	A	-1.1801
60	I	A	0.0000
61	S	A	0.5589
62	P	A	0.9889
63	F	A	2.0463
64	H	A	0.7099
65	D	A	0.0000
66	I	A	0.7763
67	P	A	0.3727
68	L	A	0.7820
69	K	A	-1.1383
70	V	A	0.0000
71	N	A	-1.6946
72	S	A	0.0000
73	K	A	-2.0397
74	E	A	-0.5313
75	I	A	1.3542
76	L	A	1.0584
77	S	A	0.6360
78	C	A	0.6078
79	G	A	0.0000
80	E	A	0.3443
81	V	A	0.0000
82	I	A	-0.0481
83	H	A	-0.7517
84	V	A	-0.2874
85	K	A	-0.7732
86	I	A	-0.0478
87	L	A	0.0000
88	G	A	0.0000
89	I	A	0.0000
90	L	A	0.0000
91	A	A	0.0000
92	L	A	0.0000
93	I	A	-1.6621
94	D	A	-2.8494
95	E	A	-3.2793
96	G	A	-2.5606
97	E	A	-2.8287
98	T	A	-1.7232
99	D	A	-1.2289
100	W	A	0.1801
101	K	A	0.2899
102	L	A	1.0770
103	I	A	0.0000
104	A	A	0.0635
105	I	A	-0.6853
106	N	A	-1.2469
107	A	A	-1.4471
108	N	A	-1.8200
109	D	A	-2.0733
110	P	A	-1.8244
111	E	A	-2.4483
112	A	A	0.0000
113	S	A	-1.9247
114	K	A	-2.6034
115	F	A	0.0000
116	H	A	-2.3935
117	D	A	-2.5133
118	I	A	0.0000
119	D	A	-3.4853
120	D	A	-2.9737
121	V	A	0.0000
122	K	A	-3.3460
123	K	A	-2.8658
124	F	A	-1.5369
125	K	A	-1.9414
126	P	A	-2.1169
127	G	A	-1.5265
128	Y	A	-0.9052
129	L	A	0.0000
130	E	A	-2.2587
131	A	A	-0.8269
132	T	A	-0.1253
133	L	A	-0.2896
134	N	A	-0.3865
135	W	A	0.9303
136	F	A	0.6380
137	R	A	-0.4475
138	L	A	0.0621
139	Y	A	0.9001
140	K	A	-1.2021
141	V	A	-1.2468
142	P	A	-1.2989
143	D	A	-2.9937
144	G	A	-2.3935
145	K	A	-3.0046
146	P	A	-2.4812
147	E	A	-2.2963
148	N	A	-1.7680
149	Q	A	-1.9686
150	F	A	-1.1873
151	A	A	-0.7513
152	F	A	-0.9545
153	N	A	-1.7726
154	G	A	-1.8782
155	E	A	-2.4057
156	F	A	-1.5919
157	K	A	-1.5914
158	N	A	-2.0464
159	K	A	-1.4031
160	A	A	-0.7272
161	F	A	-0.8370
162	A	A	0.0000
163	L	A	-0.8524
164	E	A	-2.0674
165	V	A	0.0000
166	I	A	-0.6891
167	K	A	-2.2074
168	S	A	-1.7715
169	T	A	-0.9387
170	H	A	-1.1477
171	Q	A	-1.7265
172	C	A	-0.6030
173	W	A	-0.0806
174	K	A	-1.2150
175	A	A	-1.4593
176	L	A	0.0000
177	L	A	0.0000
178	M	A	-1.6371
179	K	A	-2.6272
180	K	A	-2.5238
181	C	A	-1.4549
182	N	A	-1.8055
183	G	A	-0.9870
184	G	A	-0.4861
185	A	A	0.2075
186	I	A	0.6107
187	N	A	-0.5029
188	C	A	-0.5285
189	T	A	-0.0544
190	N	A	0.0000
191	V	A	0.0000
192	Q	A	-0.9102
193	I	A	-0.8118
194	S	A	-1.2312
195	D	A	-1.9719
196	S	A	0.0000
197	P	A	-0.8848
198	F	A	-0.4787
199	R	A	-1.1573
200	C	A	-1.3298
201	T	A	-1.9320
202	Q	A	-2.5079
203	E	A	-3.2884
204	E	A	-3.0696
205	A	A	0.0000
206	R	A	-2.9689
207	S	A	-1.9715
208	L	A	-0.3316
209	V	A	0.0000
210	E	A	-2.1184
211	S	A	-0.8352
212	V	A	-0.7228
213	S	A	-0.9199
214	S	A	-1.1935
215	S	A	0.0000
216	P	A	-1.3896
217	N	A	-2.4716
218	K	A	-2.8921
219	E	A	-3.3739
220	S	A	-3.3164
221	N	A	-3.9288
222	E	A	-4.2840
223	E	A	-4.0234
224	E	A	-3.7933
225	Q	A	-2.9972
226	V	A	-0.4466
227	W	A	1.2792
228	H	A	1.1515
229	F	A	2.2052
230	L	A	1.6281
231	G	A	-0.1358
232	K	A	-1.4687

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	-0.5375	4.5768
4.5	-0.6158	4.5864
5.0	-0.7125	4.6137
5.5	-0.8058	4.6789
6.0	-0.8745	4.7934
6.5	-0.9034	4.9316
7.0	-0.8904	5.0552
7.5	-0.8475	5.1545
8.0	-0.789	5.2392
8.5	-0.7219	5.3177
9.0	-0.6476	5.3926