Project name: FMC_aggrescagn_t1

Chain sequence(s)	A: EVKLQESGPGLVAPSQSLSVTCTVSGVSLPDYGVSWIRQPPRKGLEWLGVIWGSETTYYNSALKSRLTIIKDNSKSQVFLKMNSLQTDDTAIYYCAKHYYYGGSYAMDYWGQGTSVTVSSDIQMTQTTSSLSASLGDRVTISCRASQDISKYLNWYQQKPDGTVKLLIYHTSRLHSGVPSRFSGSGSGTDYSLTISNLEQEDIATYFCQQGNTLPYTFGGGTKLEIT
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.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55c48b73c4bc0ee/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:37)

• Minimal score value: -2.8951
• Maximal score value: 1.7455
• Average score: -0.5958
• Total score value: -135.2363

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	E	A	-2.1818
2	V	A	-1.3453
3	K	A	-2.3495
4	L	A	0.0000
5	Q	A	-1.9752
6	E	A	0.0000
7	S	A	-0.8131
8	G	A	-0.3400
9	P	A	-0.0993
10	G	A	0.2732
11	L	A	1.2150
12	V	A	0.0000
13	A	A	-0.4058
14	P	A	-1.1566
15	S	A	-1.3771
16	Q	A	-1.7288
17	S	A	-1.5126
18	L	A	0.0000
19	S	A	-0.8003
20	V	A	0.0000
21	T	A	-0.3404
22	C	A	0.0000
23	T	A	-1.2315
24	V	A	0.0000
25	S	A	-1.3531
26	G	A	-1.2865
27	V	A	-0.7291
28	S	A	-0.7920
29	L	A	0.0000
30	P	A	-1.4812
31	D	A	-1.5685
32	Y	A	-0.2060
33	G	A	0.0000
34	V	A	0.0000
35	S	A	0.0000
36	W	A	0.0000
37	I	A	0.0000
38	R	A	0.0000
39	Q	A	-0.9330
40	P	A	0.0000
41	P	A	-1.7968
42	R	A	-2.8724
43	K	A	-2.8951
44	G	A	-1.6718
45	L	A	0.0000
46	E	A	-0.7519
47	W	A	0.0000
48	L	A	0.0000
49	G	A	0.0000
50	V	A	0.0000
51	I	A	0.0000
52	W	A	-0.4424
53	G	A	-1.3385
54	S	A	-1.2242
55	E	A	-1.6866
56	T	A	-0.5385
57	T	A	0.1807
58	Y	A	0.7320
59	Y	A	0.1681
60	N	A	0.0000
61	S	A	-0.6968
62	A	A	-0.6499
63	L	A	-0.7843
64	K	A	-1.5427
65	S	A	-1.1332
66	R	A	-1.2232
67	L	A	0.0000
68	T	A	-0.3624
69	I	A	0.0000
70	I	A	0.7230
71	K	A	-0.5289
72	D	A	-1.4932
73	N	A	-1.9948
74	S	A	-1.6260
75	K	A	-2.3156
76	S	A	-1.5884
77	Q	A	-1.2224
78	V	A	0.0000
79	F	A	0.2676
80	L	A	0.0000
81	K	A	-0.9609
82	M	A	0.0000
83	N	A	-1.6593
84	S	A	-1.4034
85	L	A	0.0000
86	Q	A	-2.1465
87	T	A	-1.5255
88	D	A	-2.0808
89	D	A	0.0000
90	T	A	-0.6438
91	A	A	0.0000
92	I	A	0.2430
93	Y	A	0.0000
94	Y	A	0.0000
95	C	A	0.0000
96	A	A	0.0000
97	K	A	0.0000
98	H	A	0.0000
99	Y	A	1.3237
100	Y	A	1.7455
101	Y	A	1.5570
102	G	A	0.3866
103	G	A	0.1198
104	S	A	0.0000
105	Y	A	0.8867
106	A	A	0.0000
107	M	A	0.0000
108	D	A	0.0000
109	Y	A	0.1064
110	W	A	0.0000
111	G	A	-1.1803
112	Q	A	-1.6694
113	G	A	-0.7341
114	T	A	-0.5466
115	S	A	-0.0438
116	V	A	0.0000
117	T	A	0.1839
118	V	A	0.0000
119	S	A	-0.3375
120	S	A	-0.1314
121	D	A	-2.0849
122	I	A	0.0000
123	Q	A	-2.1892
124	M	A	0.0000
125	T	A	-1.3231
126	Q	A	-0.9750
127	T	A	-0.6153
128	T	A	-0.3895
129	S	A	-0.6545
130	S	A	-0.7930
131	L	A	-0.2369
132	S	A	-0.3492
133	A	A	0.0000
134	S	A	-0.3938
135	L	A	-0.1305
136	G	A	-1.5913
137	D	A	-2.2790
138	R	A	-2.6899
139	V	A	0.0000
140	T	A	-0.6052
141	I	A	0.0000
142	S	A	-0.7588
143	C	A	0.0000
144	R	A	-2.7347
145	A	A	0.0000
146	S	A	-2.0282
147	Q	A	-2.3568
148	D	A	-2.3604
149	I	A	0.0000
150	S	A	-1.1327
151	K	A	-1.3054
152	Y	A	-0.4640
153	L	A	0.0000
154	N	A	0.0000
155	W	A	0.0000
156	Y	A	0.0000
157	Q	A	0.0000
158	Q	A	-0.8740
159	K	A	-1.2948
160	P	A	-1.3459
161	D	A	-2.1605
162	G	A	-1.2732
163	T	A	-1.1664
164	V	A	0.0000
165	K	A	-0.5947
166	L	A	0.0000
167	L	A	0.0000
168	I	A	0.0000
169	Y	A	0.0000
170	H	A	-0.5303
171	T	A	0.0000
172	S	A	-0.8767
173	R	A	-1.1174
174	L	A	-0.3167
175	H	A	0.0000
176	S	A	-0.4109
177	G	A	-0.4359
178	V	A	-0.1842
179	P	A	-0.2615
180	S	A	-0.3553
181	R	A	-1.2248
182	F	A	0.0000
183	S	A	-0.4497
184	G	A	-0.5039
185	S	A	-0.8034
186	G	A	-1.0305
187	S	A	-1.2318
188	G	A	-1.5583
189	T	A	-2.0358
190	D	A	-2.0766
191	Y	A	0.0000
192	S	A	-0.6731
193	L	A	0.0000
194	T	A	-0.7884
195	I	A	0.0000
196	S	A	-1.9880
197	N	A	-2.6064
198	L	A	0.0000
199	E	A	-2.7082
200	Q	A	-1.8911
201	E	A	-1.9375
202	D	A	0.0000
203	I	A	-0.7549
204	A	A	0.0000
205	T	A	-0.8188
206	Y	A	0.0000
207	F	A	0.0000
208	C	A	0.0000
209	Q	A	0.0000
210	Q	A	0.0000
211	G	A	0.0000
212	N	A	-0.6228
213	T	A	-0.1687
214	L	A	0.3518
215	P	A	0.0000
216	Y	A	0.0000
217	T	A	-0.6914
218	F	A	0.0000
219	G	A	0.0000
220	G	A	-1.4678
221	G	A	0.0000
222	T	A	0.0000
223	K	A	-1.5212
224	L	A	0.0000
225	E	A	-0.5494
226	I	A	0.9689
227	T	A	0.5230

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	-0.6431	2.2074
4.5	-0.6858	2.1692
5.0	-0.7341	2.1269
5.5	-0.7805	2.1176
6.0	-0.8168	2.1176
6.5	-0.8366	2.1176
7.0	-0.8405	2.1176
7.5	-0.8338	2.1176
8.0	-0.8203	2.1176
8.5	-0.8006	2.1176
9.0	-0.7742	2.1176