Project name: 291f8f7033849ed

Chain sequence(s)	H: EVKLVESGGGLVKPGGSLKLSCAASGFTFSRYALSWVRQTADKRLEWVASIVSGGNTYYSGSVKGRFTISRDIARNILYLQMSSLRSEDTAMYYCARAYYGYVGLVHWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDCG; L: DVVVTQTPLSLPVSLGDQASISCRSSEVIVTRNGYTPIEWYLQKPGQSPKLLIYKAYKRFPGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFDGSTVPPKFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRDEC
Selected Chain(s)	H,L
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 all 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                                          (00:03:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/291f8f7033849ed/tmp/folded.pdb                (00:03:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)

• Minimal score value: -3.8352
• Maximal score value: 1.8048
• Average score: -0.6367
• Total score value: -280.152

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	D	L	-1.4636
2	V	L	0.0000
3	V	L	0.6031
4	V	L	-0.3727
5	T	L	-0.5832
6	Q	L	-0.2868
7	T	L	-0.0968
8	P	L	0.4170
9	L	L	1.1951
10	S	L	0.3309
11	L	L	0.0107
12	P	L	-0.6192
13	V	L	0.0000
14	S	L	-1.4910
15	L	L	-0.9547
16	G	L	-1.8775
17	D	L	-3.1166
18	Q	L	-3.0055
19	A	L	0.0000
20	S	L	-0.7083
21	I	L	0.0000
22	S	L	-0.9902
23	C	L	0.0000
24	R	L	-2.1957
25	S	L	0.0000
26	S	L	-0.8446
27	E	L	-1.0159
28	V	L	0.9090
29	I	L	0.9117
30	V	L	1.8048
31	T	L	0.6566
32	R	L	-0.3040
33	N	L	-1.2524
34	G	L	-0.5681
35	Y	L	0.5771
36	T	L	0.4757
37	P	L	0.4321
38	I	L	0.0000
39	E	L	0.0000
40	W	L	0.0000
41	Y	L	0.0000
42	L	L	0.0000
43	Q	L	-1.3316
44	K	L	-1.7965
45	P	L	-1.2519
46	G	L	-1.5286
47	Q	L	-2.1054
48	S	L	-1.5695
49	P	L	0.0000
50	K	L	-1.3513
51	L	L	0.0000
52	L	L	0.0000
53	I	L	0.0000
54	Y	L	0.0985
55	K	L	0.1011
56	A	L	0.0000
57	Y	L	0.5745
58	K	L	-0.7268
59	R	L	-1.6586
60	F	L	-0.6983
61	P	L	-0.8095
62	G	L	-0.9968
63	V	L	0.0000
64	P	L	-1.4993
65	D	L	-2.3834
66	R	L	-2.2476
67	F	L	0.0000
68	S	L	-1.0831
69	G	L	-0.3306
70	S	L	-0.5007
71	G	L	-1.0314
72	S	L	-0.8282
73	G	L	-0.4018
74	T	L	-1.0536
75	D	L	-1.9809
76	F	L	0.0000
77	T	L	-0.8714
78	L	L	0.0000
79	K	L	-1.5293
80	I	L	0.0000
81	S	L	-2.6246
82	R	L	-3.2915
83	V	L	0.0000
84	E	L	-2.3690
85	A	L	-1.8555
86	E	L	-2.5912
87	D	L	0.0000
88	L	L	0.0000
89	G	L	0.0000
90	V	L	-0.4271
91	Y	L	0.0000
92	Y	L	0.0000
93	C	L	0.0000
94	F	L	0.0000
95	D	L	0.0000
96	G	L	0.4965
97	S	L	0.8774
98	T	L	0.5046
99	V	L	0.9287
100	P	L	0.1649
101	P	L	-0.0357
102	K	L	-0.4179
103	F	L	0.0000
104	G	L	0.0000
105	G	L	-1.4362
106	G	L	-0.9458
107	T	L	0.0000
108	K	L	-0.4607
109	L	L	0.0000
110	E	L	-1.0390
111	I	L	0.0000
112	K	L	-1.8286
113	R	L	-1.6881
114	A	L	-1.4135
115	D	L	-2.4815
116	A	L	-1.3739
117	A	L	-0.6759
118	P	L	0.0000
119	T	L	-0.1406
120	V	L	0.0000
121	S	L	-0.0176
122	I	L	0.0857
123	F	L	0.0000
124	P	L	0.0000
125	P	L	0.0000
126	S	L	0.0000
127	S	L	-0.7761
128	E	L	-0.7852
129	Q	L	0.0000
130	L	L	-0.7815
131	T	L	-0.5022
132	S	L	-0.5833
133	G	L	-0.9630
134	G	L	-0.8773
135	A	L	0.0000
136	S	L	0.0000
137	V	L	0.0000
138	V	L	0.0000
139	C	L	0.0000
140	F	L	0.0000
141	L	L	0.0000
142	N	L	0.0000
143	N	L	-0.8263
144	F	L	0.0000
145	Y	L	0.0000
146	P	L	-2.1657
147	K	L	-2.3241
148	D	L	-2.5569
149	I	L	-1.4582
150	N	L	-1.2517
151	V	L	-0.2062
152	K	L	-1.2216
153	W	L	0.0000
154	K	L	-2.2813
155	I	L	0.0000
156	D	L	-2.6141
157	G	L	-2.0289
158	S	L	-2.2321
159	E	L	-3.2724
160	R	L	-2.7484
161	Q	L	-2.6595
162	N	L	-2.1903
163	G	L	-1.0257
164	V	L	-0.3989
165	L	L	0.1451
166	N	L	-0.1403
167	S	L	0.0000
168	W	L	-0.1306
169	T	L	-0.4885
170	D	L	-1.1085
171	Q	L	0.0000
172	D	L	-1.6190
173	S	L	-2.1174
174	K	L	-2.4263
175	D	L	-1.7718
176	S	L	0.0000
177	T	L	0.0000
178	Y	L	0.0000
179	S	L	0.0000
180	M	L	0.0000
181	S	L	0.0000
182	S	L	0.0000
183	T	L	0.0000
184	L	L	0.0000
185	T	L	-0.2117
186	L	L	0.0000
187	T	L	-1.6465
188	K	L	-2.4214
189	D	L	-3.4012
190	E	L	-3.0645
191	Y	L	0.0000
192	E	L	-3.8050
193	R	L	-3.8352
194	H	L	-3.0427
195	N	L	-2.7881
196	S	L	-1.6939
197	Y	L	0.0000
198	T	L	-0.8599
199	C	L	0.0000
200	E	L	-0.4013
201	A	L	0.0000
202	T	L	-0.7229
203	H	L	0.0000
204	K	L	-2.5223
205	T	L	-1.3400
206	S	L	-0.6972
207	T	L	-0.5603
208	S	L	-0.3145
209	P	L	-0.2244
210	I	L	0.5517
211	V	L	0.6395
212	K	L	-0.2616
213	S	L	-0.4319
214	F	L	-0.9077
215	N	L	-2.0714
216	R	L	-2.6225
217	D	L	-2.8116
218	E	L	-2.6905
219	C	L	-1.1017
1	E	H	-2.3095
2	V	H	-1.7088
3	K	H	-2.0619
4	L	H	0.0000
5	V	H	-0.0600
6	E	H	0.0000
7	S	H	-0.5650
8	G	H	-0.8651
9	G	H	-0.4452
10	G	H	-0.0857
11	L	H	-0.2682
12	V	H	-1.0298
13	K	H	-2.2528
14	P	H	-1.9362
15	G	H	-1.4194
16	G	H	-1.0937
17	S	H	-1.1458
18	L	H	-1.0288
19	K	H	-1.8657
20	L	H	0.0000
21	S	H	-0.4293
22	C	H	0.0000
23	A	H	-0.2570
24	A	H	0.0000
25	S	H	-1.1898
26	G	H	-1.3511
27	F	H	-0.7851
28	T	H	-0.4036
29	F	H	0.0000
30	S	H	-0.6758
31	R	H	-1.5077
32	Y	H	-0.2151
33	A	H	0.0046
34	L	H	0.0000
35	S	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	R	H	0.0000
39	Q	H	0.0000
40	T	H	-1.9309
41	A	H	-1.6190
42	D	H	-3.0121
43	K	H	-3.4487
44	R	H	-3.5011
45	L	H	0.0000
46	E	H	-1.5470
47	W	H	0.0000
48	V	H	0.0000
49	A	H	0.0000
50	S	H	0.0028
51	I	H	0.0000
52	V	H	-0.5479
53	S	H	-1.2398
54	G	H	-1.2293
55	G	H	-1.0630
56	N	H	-1.3881
57	T	H	-0.4148
58	Y	H	0.3523
59	Y	H	-0.0835
60	S	H	0.0000
61	G	H	-1.1746
62	S	H	-1.3257
63	V	H	0.0000
64	K	H	-2.0556
65	G	H	-1.5175
66	R	H	-1.4487
67	F	H	0.0000
68	T	H	-0.7415
69	I	H	0.0000
70	S	H	-0.2848
71	R	H	-0.2308
72	D	H	-0.2392
73	I	H	0.5943
74	A	H	-0.2500
75	R	H	-1.5392
76	N	H	-0.6183
77	I	H	-0.0659
78	L	H	0.0000
79	Y	H	-0.4516
80	L	H	0.0000
81	Q	H	-1.2684
82	M	H	0.0000
83	S	H	-1.0245
84	S	H	-1.1404
85	L	H	0.0000
86	R	H	-2.7852
87	S	H	-2.2096
88	E	H	-2.5131
89	D	H	0.0000
90	T	H	-0.7702
91	A	H	0.0000
92	M	H	0.0890
93	Y	H	0.0000
94	Y	H	0.0000
95	C	H	0.0000
96	A	H	0.0000
97	R	H	0.0000
98	A	H	0.0000
99	Y	H	1.2123
100	Y	H	1.4921
101	G	H	0.8115
102	Y	H	1.5953
103	V	H	1.1528
104	G	H	0.0000
105	L	H	0.0000
106	V	H	0.0000
107	H	H	-1.2785
108	W	H	0.0000
109	G	H	0.0000
110	Q	H	-1.3545
111	G	H	0.0000
112	T	H	0.0000
113	L	H	0.1095
114	V	H	0.0000
115	T	H	0.0000
116	V	H	0.0000
117	S	H	-1.7158
118	S	H	-1.4447
119	A	H	-1.6076
120	K	H	-2.1453
121	T	H	-1.0809
122	T	H	-0.7478
123	P	H	-0.6864
124	P	H	0.0000
125	S	H	-0.2106
126	V	H	0.0000
127	Y	H	-0.5536
128	P	H	0.0000
129	L	H	0.0000
130	A	H	0.0000
131	P	H	0.0827
132	G	H	-0.4619
133	S	H	-0.6172
134	A	H	-0.4164
135	A	H	-0.6351
136	Q	H	-1.4783
137	T	H	-1.1384
138	N	H	-1.4301
139	S	H	-0.5175
140	M	H	0.2643
141	V	H	0.0727
142	T	H	0.2502
143	L	H	0.0000
144	G	H	0.0000
145	C	H	0.0000
146	L	H	0.0000
147	V	H	0.0000
148	K	H	-0.0464
149	G	H	-0.2355
150	Y	H	0.0000
151	F	H	0.0000
152	P	H	0.0000
153	E	H	-0.1958
154	P	H	-0.4094
155	V	H	-0.2729
156	T	H	-0.2353
157	V	H	-0.2625
158	T	H	-0.4209
159	W	H	0.0000
160	N	H	-1.1085
161	S	H	-0.8323
162	G	H	-0.6072
163	S	H	-0.5112
164	L	H	-0.2895
165	S	H	-0.4366
166	S	H	-0.4195
167	G	H	-0.3974
168	V	H	-0.0044
169	H	H	-0.2190
170	T	H	0.0064
171	F	H	0.0000
172	P	H	-0.0607
173	A	H	0.3460
174	V	H	0.8416
175	L	H	0.8508
176	Q	H	-0.1542
177	S	H	-0.7805
178	D	H	-1.7470
179	L	H	-0.4184
180	Y	H	0.3223
181	T	H	0.0000
182	L	H	0.0000
183	S	H	0.0000
184	S	H	0.0000
185	S	H	0.0000
186	V	H	0.0000
187	T	H	0.1289
188	V	H	0.0000
189	P	H	-0.1239
190	S	H	-0.2497
191	S	H	-0.6567
192	T	H	-0.8157
193	W	H	0.0000
194	P	H	-0.6842
195	S	H	-1.3005
196	E	H	-2.0783
197	T	H	-1.2358
198	V	H	0.0000
199	T	H	-1.4994
200	C	H	0.0000
201	N	H	-1.5137
202	V	H	0.0000
203	A	H	-0.9290
204	H	H	0.0000
205	P	H	-0.7004
206	A	H	-0.2740
207	S	H	-0.5126
208	S	H	-0.7662
209	T	H	-0.9357
210	K	H	-1.9515
211	V	H	-1.4825
212	D	H	-2.5914
213	K	H	-1.7730
214	K	H	-1.8535
215	I	H	0.0000
216	V	H	0.7998
217	P	H	0.0481
218	R	H	-0.8358
219	D	H	-1.7913
220	C	H	-1.0183
221	G	H	-0.8674

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	-0.6241	2.0943
4.5	-0.6748	2.0476
5.0	-0.7345	1.986
5.5	-0.794	1.9198
6.0	-0.8426	1.8865
6.5	-0.8718	1.8865
7.0	-0.8797	1.8864
7.5	-0.8717	1.8862
8.0	-0.8534	1.8856
8.5	-0.826	1.8835
9.0	-0.7894	1.877