Project name: 35ae407ef20127

Chain sequence(s)	A: KQTLHLKDCSLESFVLQHPHCAEYESVTEVSEIIIDANPKIGLCYPGYFADYEELREQLSSVSSFERFEIFPKESSWPNHTVTGVSASCSHNGKSSFYRNLLWLTSKDGKAVTSTLTYKNTSDGTVIVMVAITNYATKADLLALTGQEKVTLTVKTPAQEITLEQVIAPFASVNGQTSRLTYKAILLEKGETLTITAQAGTLVPSRGWVVKKGGGGSENLYFQGHHHHHH
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/35ae407ef20127/tmp/folded.pdb                 (00:06:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:23)

• Minimal score value: -4.0719
• Maximal score value: 1.0775
• Average score: -0.935
• Total score value: -215.0538

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	K	A	-2.6713
2	Q	A	-2.1201
3	T	A	-1.2562
4	L	A	0.0000
5	H	A	-0.9341
6	L	A	0.0000
7	K	A	-2.4936
8	D	A	-2.7151
9	C	A	0.0000
10	S	A	-1.0461
11	L	A	0.0000
12	E	A	-0.1895
13	S	A	0.0000
14	F	A	0.0000
15	V	A	0.0000
16	L	A	0.0000
17	Q	A	0.0000
18	H	A	0.0000
19	P	A	0.0000
20	H	A	-1.4549
21	C	A	0.0000
22	A	A	-1.3395
23	E	A	-2.0461
24	Y	A	0.0000
25	E	A	-1.2831
26	S	A	-1.1321
27	V	A	-1.3150
28	T	A	-1.6598
29	E	A	-2.5544
30	V	A	0.0000
31	S	A	-1.6267
32	E	A	-1.4007
33	I	A	0.0000
34	I	A	-0.1415
35	I	A	0.0000
36	D	A	-2.1066
37	A	A	-1.7935
38	N	A	-2.4116
39	P	A	-2.4256
40	K	A	-2.5533
41	I	A	-1.4220
42	G	A	-0.7242
43	L	A	0.2814
44	C	A	0.0000
45	Y	A	0.0000
46	P	A	0.0000
47	G	A	0.6954
48	Y	A	1.0558
49	F	A	0.1365
50	A	A	-0.9578
51	D	A	-2.7768
52	Y	A	-2.4314
53	E	A	-3.9314
54	E	A	-4.0719
55	L	A	0.0000
56	R	A	-3.0710
57	E	A	-3.5566
58	Q	A	-2.2464
59	L	A	0.0000
60	S	A	-1.9753
61	S	A	-2.1489
62	V	A	0.0000
63	S	A	-1.8417
64	S	A	-1.9695
65	F	A	0.0000
66	E	A	-2.2767
67	R	A	-1.9106
68	F	A	-1.2389
69	E	A	-1.6356
70	I	A	0.0000
71	F	A	0.0000
72	P	A	-1.7213
73	K	A	-2.3793
74	E	A	-2.5623
75	S	A	-1.6830
76	S	A	-1.1042
77	W	A	0.0000
78	P	A	-1.3713
79	N	A	-1.8090
80	H	A	0.0000
81	T	A	-1.0731
82	V	A	-0.4132
83	T	A	0.2160
84	G	A	0.5992
85	V	A	0.9589
86	S	A	0.0000
87	A	A	-0.5877
88	S	A	0.0000
89	C	A	0.0000
90	S	A	-1.2941
91	H	A	-1.9764
92	N	A	-2.3715
93	G	A	-2.1092
94	K	A	-2.4245
95	S	A	-1.1050
96	S	A	-0.6207
97	F	A	0.0000
98	Y	A	0.0000
99	R	A	-0.8059
100	N	A	0.0000
101	L	A	0.0000
102	L	A	-0.0449
103	W	A	0.4621
104	L	A	0.0000
105	T	A	-0.7326
106	S	A	-1.6696
107	K	A	-2.8084
108	D	A	-3.2436
109	G	A	-2.4716
110	K	A	-2.9989
111	A	A	-1.6760
112	V	A	-0.8149
113	T	A	-0.3480
114	S	A	-0.2196
115	T	A	-0.0193
116	L	A	0.2108
117	T	A	-0.2983
118	Y	A	-0.5631
119	K	A	-2.0190
120	N	A	0.0000
121	T	A	-1.7224
122	S	A	-1.9422
123	D	A	-2.7266
124	G	A	0.0000
125	T	A	0.0000
126	V	A	0.0000
127	I	A	0.0000
128	V	A	0.0000
129	M	A	0.0000
130	V	A	0.0000
131	A	A	0.0000
132	I	A	0.0000
133	T	A	0.0000
134	N	A	0.0000
135	Y	A	0.0000
136	A	A	-0.1353
137	T	A	-0.5507
138	K	A	-1.4999
139	A	A	-1.1091
140	D	A	-1.6453
141	L	A	0.0000
142	L	A	-0.8074
143	A	A	-0.3406
144	L	A	-0.1847
145	T	A	0.0000
146	G	A	-1.7105
147	Q	A	-1.9794
148	E	A	-2.8657
149	K	A	-2.8370
150	V	A	0.0000
151	T	A	-1.0155
152	L	A	0.0000
153	T	A	-0.7224
154	V	A	0.0000
155	K	A	-1.8484
156	T	A	-1.6716
157	P	A	-1.3684
158	A	A	-1.3306
159	Q	A	-2.2545
160	E	A	-2.6016
161	I	A	-1.2305
162	T	A	-0.8040
163	L	A	-0.5697
164	E	A	-1.6323
165	Q	A	-0.6579
166	V	A	1.0775
167	I	A	0.8055
168	A	A	0.6602
169	P	A	0.2192
170	F	A	0.4067
171	A	A	0.1234
172	S	A	-0.0936
173	V	A	0.2934
174	N	A	-1.0161
175	G	A	-0.8515
176	Q	A	-0.4749
177	T	A	-0.3602
178	S	A	0.0417
179	R	A	0.0000
180	L	A	0.0000
181	T	A	0.3561
182	Y	A	0.0000
183	K	A	-0.4037
184	A	A	-0.5689
185	I	A	0.0000
186	L	A	-0.4917
187	L	A	0.0000
188	E	A	-2.9908
189	K	A	-3.4807
190	G	A	-2.4476
191	E	A	-1.9567
192	T	A	-1.4816
193	L	A	0.0000
194	T	A	-0.7109
195	I	A	0.0000
196	T	A	-0.1744
197	A	A	0.0000
198	Q	A	-0.5037
199	A	A	0.0000
200	G	A	0.0000
201	T	A	0.0000
202	L	A	0.0000
203	V	A	0.0000
204	P	A	0.0000
205	S	A	0.0000
206	R	A	-1.3760
207	G	A	0.0000
208	W	A	0.0000
209	V	A	-1.1873
210	V	A	0.0000
211	K	A	-2.3918
212	K	A	-2.1324
213	G	A	-1.8097
214	G	A	-1.3443
215	G	A	-1.4147
216	G	A	-1.5341
217	S	A	-1.5821
218	E	A	-2.3476
219	N	A	-1.1363
220	L	A	-0.6038
221	Y	A	0.1946
222	F	A	-0.3980
223	Q	A	-1.8749
224	G	A	-2.0233
225	H	A	-2.2707
226	H	A	-2.6821
227	H	A	-2.7990
228	H	A	-2.6404
229	H	A	-2.4270
230	H	A	-1.9049

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	-0.8462	2.655
4.5	-0.9242	2.655
5.0	-1.0185	2.655
5.5	-1.1088	2.655
6.0	-1.1715	2.655
6.5	-1.1907	2.655
7.0	-1.1705	2.655
7.5	-1.1284	2.655
8.0	-1.0761	2.655
8.5	-1.0165	2.655
9.0	-0.9493	2.655