Project name: abM5

Chain sequence(s)	A: QVQLVQSGAEVEKPGASVKVSCKASGYTFTDYYMHWVRQAPGQGLEWMGWINPNSGGTNYAQKFQGRVTMTRDTSISTAYMELSRLRSDDTAVYYCASGWDFDYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSDIVMTQSPSSLSASVGDRVTITCRASQSIRYYLSWYQQKPGKAPKLLIYTASILQNGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCLQTYTTPDFGPGTKVEIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7ce965fb75ac042/tmp/folded.pdb                (00:02:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:54)

• Minimal score value: -3.5211
• Maximal score value: 1.291
• Average score: -0.6249
• Total score value: -150.593

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	Q	A	-1.5060
2	V	A	-0.9386
3	Q	A	-1.1782
4	L	A	0.0000
5	V	A	0.6856
6	Q	A	0.0000
7	S	A	-0.3873
8	G	A	-0.4558
9	A	A	0.1334
10	E	A	-0.2098
11	V	A	0.7412
12	E	A	-1.2253
13	K	A	-2.5455
14	P	A	-2.4960
15	G	A	-2.3394
16	A	A	-1.8641
17	S	A	-1.7749
18	V	A	0.0000
19	K	A	-1.6088
20	V	A	0.0000
21	S	A	-0.5124
22	C	A	0.0000
23	K	A	-0.6631
24	A	A	0.0000
25	S	A	-0.6833
26	G	A	-1.0182
27	Y	A	-0.5569
28	T	A	-0.4890
29	F	A	0.0000
30	T	A	-1.3583
31	D	A	-1.7099
32	Y	A	-0.0187
33	Y	A	0.5121
34	M	A	0.0000
35	H	A	0.0000
36	W	A	0.0000
37	V	A	0.0000
38	R	A	-0.3556
39	Q	A	-0.5941
40	A	A	-0.9709
41	P	A	-1.0633
42	G	A	-1.2142
43	Q	A	-1.7118
44	G	A	-1.0645
45	L	A	0.0000
46	E	A	-0.8084
47	W	A	0.0000
48	M	A	0.0000
49	G	A	0.0000
50	W	A	-0.0106
51	I	A	0.0000
52	N	A	-0.8601
53	P	A	0.0000
54	N	A	-1.9170
55	S	A	-1.1134
56	G	A	-0.9576
57	G	A	-0.8037
58	T	A	-0.5473
59	N	A	-1.1818
60	Y	A	-1.2144
61	A	A	-1.7571
62	Q	A	-2.8574
63	K	A	-2.9445
64	F	A	0.0000
65	Q	A	-2.4449
66	G	A	-1.7086
67	R	A	-1.5713
68	V	A	0.0000
69	T	A	-0.8177
70	M	A	0.0000
71	T	A	-0.6285
72	R	A	-1.2379
73	D	A	-1.0056
74	T	A	-0.4458
75	S	A	0.1840
76	I	A	0.8664
77	S	A	-0.0802
78	T	A	0.0000
79	A	A	0.0000
80	Y	A	-0.7495
81	M	A	0.0000
82	E	A	-1.2382
83	L	A	0.0000
84	S	A	-1.8061
85	R	A	-2.8629
86	L	A	0.0000
87	R	A	-3.5211
88	S	A	-2.5199
89	D	A	-2.6557
90	D	A	0.0000
91	T	A	-0.8192
92	A	A	0.0000
93	V	A	0.3948
94	Y	A	0.0000
95	Y	A	0.0000
96	C	A	0.0000
97	A	A	0.0000
98	S	A	0.0000
99	G	A	0.5821
100	W	A	1.1472
101	D	A	0.1539
102	F	A	0.0000
103	D	A	-0.2926
104	Y	A	0.0257
105	W	A	-0.3330
106	G	A	0.0000
107	Q	A	-1.1816
108	G	A	-0.4742
109	T	A	0.0000
110	L	A	0.8060
111	V	A	0.0000
112	T	A	-0.3918
113	V	A	0.0000
114	S	A	-1.9887
115	S	A	-1.6139
116	G	A	-1.1275
117	G	A	-1.1030
118	G	A	-1.1940
119	G	A	-1.1773
120	S	A	-1.2361
121	G	A	-1.6906
122	G	A	-1.2383
123	G	A	-1.1789
124	G	A	-1.1233
125	S	A	-0.9350
126	G	A	-1.6219
127	G	A	-1.1690
128	G	A	-1.3675
129	G	A	-1.1665
130	S	A	-0.9978
131	G	A	-1.4191
132	G	A	-1.6039
133	G	A	-1.4979
134	G	A	-1.8193
135	S	A	-1.0986
136	D	A	-1.8558
137	I	A	-0.1574
138	V	A	0.6891
139	M	A	0.0000
140	T	A	-0.5012
141	Q	A	0.0000
142	S	A	-0.7759
143	P	A	-0.5918
144	S	A	-0.7858
145	S	A	-1.1466
146	L	A	-0.7229
147	S	A	-0.9170
148	A	A	0.0000
149	S	A	-0.3059
150	V	A	0.5621
151	G	A	-0.7117
152	D	A	-1.5347
153	R	A	-2.2393
154	V	A	0.0000
155	T	A	-0.5849
156	I	A	0.0000
157	T	A	-0.8019
158	C	A	0.0000
159	R	A	-2.2649
160	A	A	0.0000
161	S	A	-0.9248
162	Q	A	-1.8297
163	S	A	-1.5367
164	I	A	0.0000
165	R	A	-1.4026
166	Y	A	0.3491
167	Y	A	0.9411
168	L	A	0.0000
169	S	A	0.0000
170	W	A	0.0000
171	Y	A	0.0000
172	Q	A	0.0000
173	Q	A	0.0000
174	K	A	-1.7851
175	P	A	-1.1898
176	G	A	-1.6391
177	K	A	-2.5818
178	A	A	-1.5777
179	P	A	0.0000
180	K	A	-1.5280
181	L	A	0.0000
182	L	A	0.0000
183	I	A	0.0000
184	Y	A	0.8927
185	T	A	0.6294
186	A	A	0.0000
187	S	A	0.5445
188	I	A	1.1446
189	L	A	0.5713
190	Q	A	0.0000
191	N	A	-1.3053
192	G	A	-1.0480
193	V	A	0.0000
194	P	A	-0.5360
195	S	A	-0.4502
196	R	A	-0.8103
197	F	A	0.0000
198	S	A	-0.1530
199	G	A	-0.0315
200	S	A	-0.3279
201	G	A	-1.0566
202	S	A	-1.0356
203	G	A	-1.4940
204	T	A	-1.8690
205	D	A	-2.1225
206	F	A	0.0000
207	T	A	-0.7462
208	L	A	0.0000
209	T	A	-0.6166
210	I	A	0.0000
211	S	A	-1.3416
212	S	A	-1.1098
213	L	A	0.0000
214	Q	A	-0.9338
215	P	A	-0.8730
216	E	A	-1.9005
217	D	A	0.0000
218	F	A	-0.6711
219	A	A	0.0000
220	T	A	-1.0030
221	Y	A	0.0000
222	Y	A	0.0000
223	C	A	0.0000
224	L	A	0.0000
225	Q	A	0.0000
226	T	A	0.8225
227	Y	A	1.2910
228	T	A	0.6902
229	T	A	-0.0167
230	P	A	0.0000
231	D	A	-0.2944
232	F	A	0.0000
233	G	A	0.0000
234	P	A	-0.6599
235	G	A	0.0000
236	T	A	0.0000
237	K	A	-1.9414
238	V	A	0.0000
239	E	A	-1.5018
240	I	A	0.4642
241	K	A	-1.0329

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	-0.5315	3.8013
4.5	-0.5618	3.7556
5.0	-0.5984	3.7
5.5	-0.6345	3.6352
6.0	-0.6625	3.5648
6.5	-0.6773	3.4919
7.0	-0.6785	3.4186
7.5	-0.67	3.3463
8.0	-0.6556	3.2772
8.5	-0.6364	3.2161
9.0	-0.6118	3.167