Project name: 77c61e6d2a3bd18

Chain sequence(s)	A: NPTPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPESRSSQQMAALRQVASLNGTSSSPIYGKVDTARMGVMGHSMGGGGSLISAANNPSLKAAAPQAPWHSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSQNAKQFLEIKGGSHFCANSGNSNQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTAVSDFRTANCS
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77c61e6d2a3bd18/tmp/folded.pdb                (00:03:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:12)

• Minimal score value: -2.4314
• Maximal score value: 1.9427
• Average score: -0.5057
• Total score value: -118.344

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	N	A	-1.2478
2	P	A	-0.6846
3	T	A	-0.5788
4	P	A	-0.7692
5	S	A	-0.8129
6	G	A	-1.1065
7	Y	A	0.0000
8	G	A	-1.1702
9	A	A	-0.9265
10	G	A	0.0000
11	T	A	-0.5471
12	V	A	0.0421
13	Y	A	0.0296
14	Y	A	0.0965
15	P	A	-0.5804
16	T	A	-0.6768
17	N	A	-1.4654
18	A	A	-1.1626
19	G	A	-1.1247
20	G	A	-1.1999
21	T	A	-0.8856
22	V	A	0.0000
23	G	A	0.0000
24	A	A	0.0000
25	I	A	0.0000
26	A	A	0.0000
27	I	A	0.0000
28	V	A	0.0000
29	P	A	0.0000
30	G	A	0.0000
31	Y	A	0.7960
32	T	A	0.3317
33	A	A	-0.5197
34	R	A	-2.0647
35	Q	A	-1.4830
36	S	A	-1.3031
37	S	A	-0.8729
38	I	A	0.0000
39	K	A	-1.6378
40	W	A	-1.0202
41	W	A	0.0000
42	G	A	0.0000
43	P	A	-0.8734
44	R	A	-1.5565
45	L	A	0.0000
46	A	A	0.0000
47	S	A	-0.8635
48	H	A	-0.7202
49	G	A	-0.7301
50	F	A	0.0000
51	V	A	0.0000
52	V	A	0.0000
53	I	A	0.0000
54	T	A	0.0000
55	I	A	0.0000
56	D	A	0.0000
57	T	A	0.0000
58	N	A	-1.3276
59	S	A	-0.5633
60	T	A	-0.0260
61	L	A	1.1492
62	D	A	-0.4256
63	Q	A	-1.3008
64	P	A	0.0000
65	E	A	-2.0597
66	S	A	-1.3806
67	R	A	0.0000
68	S	A	0.0000
69	S	A	-0.6432
70	Q	A	0.0000
71	Q	A	0.0000
72	M	A	-0.5596
73	A	A	-0.8939
74	A	A	0.0000
75	L	A	0.0000
76	R	A	-2.0057
77	Q	A	-1.2490
78	V	A	0.0000
79	A	A	-0.9703
80	S	A	-0.7306
81	L	A	-0.4214
82	N	A	-0.6510
83	G	A	-0.5496
84	T	A	-0.2440
85	S	A	-0.2186
86	S	A	-0.2044
87	S	A	-0.1523
88	P	A	-0.0881
89	I	A	0.0000
90	Y	A	0.2690
91	G	A	-0.6619
92	K	A	-0.9947
93	V	A	0.0000
94	D	A	-0.9015
95	T	A	-0.7225
96	A	A	-0.3378
97	R	A	-0.7570
98	M	A	-0.3446
99	G	A	0.0000
100	V	A	0.0000
101	M	A	0.0000
102	G	A	0.0000
103	H	A	0.0000
104	S	A	0.0000
105	M	A	0.1053
106	G	A	0.0000
107	G	A	0.0000
108	G	A	0.0000
109	G	A	0.0000
110	S	A	0.0000
111	L	A	0.0000
112	I	A	-0.5659
113	S	A	0.0000
114	A	A	0.0000
115	A	A	-0.8024
116	N	A	-1.5040
117	N	A	-1.1844
118	P	A	-0.9919
119	S	A	-0.7788
120	L	A	0.0000
121	K	A	-0.9185
122	A	A	0.0000
123	A	A	0.0000
124	A	A	0.0000
125	P	A	0.0000
126	Q	A	0.0000
127	A	A	0.0000
128	P	A	0.0000
129	W	A	0.6492
130	H	A	-0.5401
131	S	A	-0.5239
132	S	A	-0.6290
133	T	A	-0.9938
134	N	A	-1.7038
135	F	A	0.0000
136	S	A	-1.1619
137	S	A	-0.9259
138	V	A	0.0000
139	T	A	-0.9064
140	V	A	0.0000
141	P	A	-0.5327
142	T	A	0.0000
143	L	A	0.0000
144	I	A	0.0000
145	F	A	0.0000
146	A	A	0.0000
147	C	A	0.0000
148	E	A	-2.2155
149	N	A	-1.6628
150	D	A	0.0000
151	S	A	0.2641
152	I	A	1.9427
153	A	A	0.0000
154	P	A	-0.4066
155	V	A	0.0000
156	N	A	-1.4507
157	S	A	-0.8569
158	S	A	0.0000
159	A	A	0.0000
160	L	A	-0.9293
161	P	A	-1.2606
162	I	A	0.0000
163	Y	A	0.0000
164	D	A	-2.0476
165	S	A	-1.5797
166	M	A	0.0000
167	S	A	-1.4131
168	Q	A	-1.6040
169	N	A	0.0000
170	A	A	-0.8613
171	K	A	-0.9905
172	Q	A	0.0000
173	F	A	0.0000
174	L	A	0.0000
175	E	A	-1.1255
176	I	A	0.0000
177	K	A	-2.4314
178	G	A	-1.8315
179	G	A	0.0000
180	S	A	-0.2426
181	H	A	0.0000
182	F	A	1.7186
183	C	A	0.0000
184	A	A	0.0000
185	N	A	0.0000
186	S	A	-0.5650
187	G	A	-0.6089
188	N	A	-0.5588
189	S	A	-0.7424
190	N	A	-0.9099
191	Q	A	-1.2391
192	A	A	-0.7819
193	L	A	-0.5124
194	I	A	0.0000
195	G	A	0.0000
196	K	A	-1.0391
197	K	A	0.0000
198	G	A	0.0000
199	V	A	0.0000
200	A	A	0.0000
201	W	A	0.0000
202	M	A	0.0000
203	K	A	-0.8864
204	R	A	-1.0192
205	F	A	-0.7696
206	M	A	0.0000
207	D	A	-1.3830
208	N	A	-2.0010
209	D	A	-1.7019
210	T	A	-1.3499
211	R	A	-1.7943
212	Y	A	-0.6089
213	S	A	-0.4915
214	T	A	-0.1230
215	F	A	0.8904
216	A	A	0.0000
217	C	A	-0.6803
218	E	A	-1.7572
219	N	A	-1.6257
220	P	A	-1.0562
221	N	A	-1.7069
222	S	A	-0.9233
223	T	A	-0.6420
224	A	A	-0.9185
225	V	A	-1.0714
226	S	A	-1.2237
227	D	A	-1.0675
228	F	A	-0.9303
229	R	A	-1.1500
230	T	A	-1.0523
231	A	A	-0.9959
232	N	A	-1.5340
233	C	A	-0.9304
234	S	A	-0.7342

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	-0.4298	3.7942
4.5	-0.4483	3.7942
5.0	-0.4703	3.7942
5.5	-0.4913	3.7942
6.0	-0.5067	3.7942
6.5	-0.5135	3.7942
7.0	-0.5116	3.7942
7.5	-0.5039	3.7942
8.0	-0.4929	3.7942
8.5	-0.4795	3.7942
9.0	-0.464	3.7942