Project name: 6a91fe6bebcbdc

Chain sequence(s)	A: GMGCSSPPCECHQEEDFRVTCKDIQRIPSLPPSTQTLKLIETHLRTIPSHAFSNLPNISRIYVSIDVTLQQLESHSFYNLSKVTHIEIRNTRNLTYIDPDALKELPLLKFLGIFNTGLKMFPDLTKVYSTDIFFILEITDNPYMTSIPVNAFQGLCNETLTLKLYNNGFTSVQGYAFNGTKLDAVYLNKNKYLTVIDKDAFGGVYSGPSLLDVSQTSVTALPSKGLEHLKELIARNTWTL
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]                                                (00:00:01)
[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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a91fe6bebcbdc/tmp/folded.pdb                 (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:41)

• Minimal score value: -3.5534
• Maximal score value: 2.2918
• Average score: -0.5057
• Total score value: -120.858

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	G	A	-0.3424
2	M	A	0.2346
3	G	A	-0.2916
4	C	A	-0.5070
5	S	A	-0.6184
6	S	A	-0.8930
7	P	A	-0.9808
8	P	A	-1.1300
9	C	A	0.0000
10	E	A	-1.2673
11	C	A	-0.8883
12	H	A	-1.9457
13	Q	A	-2.8139
14	E	A	-3.5534
15	E	A	-3.2450
16	D	A	-2.4769
17	F	A	0.0000
18	R	A	-1.8884
19	V	A	0.0000
20	T	A	0.0000
21	C	A	0.0000
22	K	A	-2.3182
23	D	A	-3.1822
24	I	A	0.0000
25	Q	A	-3.1592
26	R	A	-3.1010
27	I	A	0.0000
28	P	A	-0.8852
29	S	A	-0.7776
30	L	A	0.0000
31	P	A	-0.5327
32	P	A	-0.9977
33	S	A	-0.7145
34	T	A	0.0000
35	Q	A	-1.5729
36	T	A	0.0000
37	L	A	0.0000
38	K	A	-1.0387
39	L	A	0.0000
40	I	A	-1.1252
41	E	A	-1.9095
42	T	A	0.0000
43	H	A	-2.1539
44	L	A	0.0000
45	R	A	-2.5995
46	T	A	-1.7932
47	I	A	0.0000
48	P	A	-1.0626
49	S	A	-0.7578
50	H	A	-1.1846
51	A	A	-0.8980
52	F	A	0.0000
53	S	A	-1.3385
54	N	A	-1.7116
55	L	A	0.0000
56	P	A	-1.2477
57	N	A	-1.3782
58	I	A	0.0000
59	S	A	-1.0858
60	R	A	-1.2059
61	I	A	0.0000
62	Y	A	-0.2793
63	V	A	0.0000
64	S	A	-0.4572
65	I	A	0.0723
66	D	A	0.0000
67	V	A	0.4355
68	T	A	-0.9312
69	L	A	0.0000
70	Q	A	-1.5019
71	Q	A	-1.2883
72	L	A	0.0000
73	E	A	-0.9274
74	S	A	-0.8102
75	H	A	-1.0650
76	S	A	0.0000
77	F	A	0.0000
78	Y	A	-1.1641
79	N	A	-1.9009
80	L	A	0.0000
81	S	A	-1.1435
82	K	A	-1.4911
83	V	A	0.0000
84	T	A	-0.5248
85	H	A	-0.4644
86	I	A	0.0000
87	E	A	-0.5848
88	I	A	0.0000
89	R	A	-1.2535
90	N	A	-1.2331
91	T	A	0.0000
92	R	A	-2.1075
93	N	A	-1.9102
94	L	A	0.0000
95	T	A	-0.7322
96	Y	A	-0.2554
97	I	A	0.0000
98	D	A	-0.7899
99	P	A	-0.8164
100	D	A	-1.0151
101	A	A	0.0000
102	L	A	0.0000
103	K	A	-1.1168
104	E	A	-1.1488
105	L	A	0.0000
106	P	A	-0.3993
107	L	A	0.5340
108	L	A	0.0000
109	K	A	0.4735
110	F	A	0.2294
111	L	A	0.0000
112	G	A	0.0000
113	I	A	0.0000
114	F	A	0.0000
115	N	A	-1.6530
116	T	A	0.0000
117	G	A	0.0000
118	L	A	0.0000
119	K	A	-0.5864
120	M	A	0.5311
121	F	A	0.3460
122	P	A	0.0000
123	D	A	-0.7035
124	L	A	0.0000
125	T	A	-0.6947
126	K	A	-0.6309
127	V	A	0.0000
128	Y	A	0.3588
129	S	A	0.0000
130	T	A	0.3439
131	D	A	1.0127
132	I	A	2.2918
133	F	A	2.1460
134	F	A	0.0000
135	I	A	0.7848
136	L	A	0.0000
137	E	A	-0.2701
138	I	A	0.0000
139	T	A	0.0000
140	D	A	-1.5816
141	N	A	0.0000
142	P	A	-0.3647
143	Y	A	0.5200
144	M	A	0.0000
145	T	A	0.2408
146	S	A	0.3406
147	I	A	0.0000
148	P	A	0.5421
149	V	A	0.9218
150	N	A	-0.1464
151	A	A	0.0000
152	F	A	0.0000
153	Q	A	-0.9278
154	G	A	-0.6919
155	L	A	0.0000
156	C	A	-0.0928
157	N	A	-0.9988
158	E	A	-0.1856
159	T	A	0.4048
160	L	A	0.0000
161	T	A	0.0000
162	L	A	0.0000
163	K	A	-0.3606
164	L	A	0.0000
165	Y	A	-0.6419
166	N	A	-1.1463
167	N	A	0.0000
168	G	A	0.0000
169	F	A	0.0000
170	T	A	0.6489
171	S	A	0.5840
172	V	A	0.0000
173	Q	A	-0.1561
174	G	A	-0.3860
175	Y	A	0.1240
176	A	A	0.0000
177	F	A	0.0000
178	N	A	-0.1548
179	G	A	-0.3889
180	T	A	0.0000
181	K	A	-0.7321
182	L	A	0.0000
183	D	A	-0.3663
184	A	A	0.0000
185	V	A	0.0000
186	Y	A	0.0270
187	L	A	0.0000
188	N	A	0.0000
189	K	A	-1.8499
190	N	A	0.0000
191	K	A	-1.2957
192	Y	A	0.6284
193	L	A	0.0000
194	T	A	0.9404
195	V	A	1.4441
196	I	A	0.0000
197	D	A	-0.9909
198	K	A	-2.3624
199	D	A	-2.0008
200	A	A	0.0000
201	F	A	0.0000
202	G	A	-0.5707
203	G	A	-0.0948
204	V	A	0.4039
205	Y	A	0.9339
206	S	A	-0.1922
207	G	A	0.0000
208	P	A	0.0000
209	S	A	-1.2671
210	L	A	-0.4112
211	L	A	0.0000
212	D	A	0.0000
213	V	A	0.0000
214	S	A	0.0000
215	Q	A	-1.7608
216	T	A	0.0000
217	S	A	0.1589
218	V	A	0.0000
219	T	A	0.4933
220	A	A	0.1407
221	L	A	-0.0831
222	P	A	0.0000
223	S	A	-1.6548
224	K	A	-2.7775
225	G	A	-1.7002
226	L	A	-1.5804
227	E	A	-2.8699
228	H	A	-2.4721
229	L	A	-1.6161
230	K	A	-2.2117
231	E	A	-1.0979
232	L	A	0.3554
233	I	A	-0.1723
234	A	A	-0.8133
235	R	A	-2.2579
236	N	A	-2.1458
237	T	A	-1.1060
238	W	A	0.3278
239	T	A	0.2698

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	-0.4951	4.7815
4.5	-0.533	4.7263
5.0	-0.5792	4.6595
5.5	-0.6231	4.5913
6.0	-0.652	4.5347
6.5	-0.6575	4.5007
7.0	-0.6418	4.4912
7.5	-0.6135	4.4999
8.0	-0.5792	4.521
8.5	-0.5411	4.5533
9.0	-0.4991	4.5957