Project name: 985d715298adb62

Chain sequence(s)	H: VQLQQPGAELVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP; L: VLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKPGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVEAEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/985d715298adb62/tmp/folded.pdb                (00:07:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:11)

• Minimal score value: -3.6763
• Maximal score value: 1.6383
• Average score: -0.6515
• Total score value: -280.7979

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
3	V	L	1.3595
4	L	L	0.1525
5	S	L	-0.6747
6	Q	L	-0.8151
7	S	L	-0.3953
8	P	L	0.2275
9	A	L	0.4282
10	I	L	1.2971
11	L	L	0.5027
12	S	L	-0.4597
13	A	L	0.0000
14	S	L	-2.2108
15	P	L	-2.4413
16	G	L	-3.0180
17	E	L	-3.5741
18	K	L	-3.4628
19	V	L	0.0000
20	T	L	-0.4613
21	M	L	0.0000
22	T	L	-0.7151
23	C	L	0.0000
24	R	L	-1.8426
25	A	L	-0.6234
26	S	L	-0.2033
27	S	L	-0.3514
28	S	L	-0.6785
29	V	L	-0.3375
30	S	L	-0.2126
31	Y	L	0.0465
32	I	L	0.0000
33	H	L	0.0000
34	W	L	0.0000
35	F	L	0.0000
36	Q	L	0.0000
37	Q	L	0.0000
38	K	L	-1.5525
39	P	L	-1.1306
40	G	L	-0.9949
41	S	L	-0.7698
42	S	L	-0.5154
43	P	L	0.0000
44	K	L	-1.2115
45	P	L	0.0000
46	W	L	-0.2748
47	I	L	0.0000
48	Y	L	0.3235
49	A	L	0.0000
50	T	L	-0.2326
51	S	L	-0.3202
52	N	L	-0.0934
53	L	L	0.4547
54	A	L	-0.2232
55	S	L	-0.3502
56	G	L	-0.2747
57	V	L	0.0000
58	P	L	0.5833
59	V	L	1.5671
60	R	L	-0.2576
61	F	L	0.0000
62	S	L	0.0093
63	G	L	-0.3482
64	S	L	-0.5610
65	G	L	-0.7875
66	S	L	-0.7062
67	G	L	-0.6845
68	T	L	-0.9554
69	S	L	-1.1517
70	Y	L	0.0000
71	S	L	-0.6306
72	L	L	0.0000
73	T	L	-0.7704
74	I	L	0.0000
75	S	L	-2.0492
76	R	L	-3.6275
77	V	L	0.0000
78	E	L	-3.1968
79	A	L	-2.5621
80	E	L	-2.9121
81	D	L	0.0000
82	A	L	-1.8534
83	A	L	0.0000
84	T	L	0.0000
85	Y	L	0.0000
86	Y	L	0.0000
87	C	L	0.0000
88	Q	L	0.0000
89	Q	L	0.0000
90	W	L	-0.0609
91	T	L	-0.3342
92	S	L	-0.6956
93	N	L	-1.5091
94	P	L	-0.9176
95	P	L	0.0000
96	T	L	0.1362
97	F	L	0.0000
98	G	L	0.0000
99	G	L	-0.9121
100	G	L	-0.4528
101	T	L	0.0000
102	K	L	-0.8677
103	L	L	0.0000
104	E	L	-1.0562
105	I	L	0.0000
106	K	L	-1.6888
107	R	L	-1.0606
108	T	L	0.1813
109	V	L	1.0761
110	A	L	0.3552
111	A	L	0.0956
112	P	L	0.0000
113	S	L	-0.0884
114	V	L	-0.1647
115	F	L	0.0000
116	I	L	0.0000
117	F	L	0.0000
118	P	L	-0.6432
119	P	L	-1.0987
120	S	L	-1.7320
121	D	L	-3.1094
122	E	L	-3.2863
123	Q	L	0.0000
124	L	L	-2.2042
125	K	L	-2.9632
126	S	L	-1.8557
127	G	L	-1.5060
128	T	L	-1.3665
129	A	L	0.0000
130	S	L	0.0000
131	V	L	0.0000
132	V	L	0.0000
133	C	L	0.0000
134	L	L	0.0000
135	L	L	0.0000
136	N	L	0.0000
137	N	L	-0.7304
138	F	L	0.0000
139	Y	L	0.0000
140	P	L	-1.2678
141	R	L	-2.0748
142	E	L	-2.8199
143	A	L	-2.0476
144	K	L	-2.1576
145	V	L	-1.1780
146	Q	L	-0.7639
147	W	L	0.0000
148	K	L	-0.7719
149	V	L	0.0000
150	D	L	-1.8341
151	N	L	-1.6284
152	A	L	-0.4629
153	L	L	0.2972
154	Q	L	-0.3781
155	S	L	-0.4966
156	G	L	-0.8777
157	N	L	-0.7691
158	S	L	-1.1286
159	Q	L	-1.3539
160	E	L	-1.7482
161	S	L	-0.5232
162	V	L	-0.4538
163	T	L	-0.7500
164	E	L	-1.8092
165	Q	L	-1.8448
166	D	L	-2.0066
167	S	L	-2.4415
168	K	L	-2.7886
169	D	L	-2.0436
170	S	L	0.0000
171	T	L	0.0000
172	Y	L	0.0000
173	S	L	0.0000
174	L	L	0.0000
175	S	L	0.0000
176	S	L	0.0000
177	T	L	-0.6927
178	L	L	0.0000
179	T	L	-0.4927
180	L	L	-0.8206
181	S	L	-1.2534
182	K	L	-2.2542
183	A	L	-2.0649
184	D	L	-3.1218
185	Y	L	0.0000
186	E	L	-3.5315
187	K	L	-3.6763
188	H	L	-3.1232
189	K	L	-3.2914
190	V	L	-1.4848
191	Y	L	0.0000
192	A	L	0.0000
193	C	L	0.0000
194	E	L	-0.7024
195	V	L	0.0000
196	T	L	-1.1196
197	H	L	0.0000
198	Q	L	-1.4977
199	G	L	-0.2093
200	L	L	-0.0791
201	S	L	-0.4116
202	S	L	-0.3842
203	P	L	-0.5321
204	V	L	0.0621
205	T	L	-0.3759
206	K	L	-0.7120
207	S	L	-0.7056
208	F	L	-0.9945
209	N	L	-1.8413
210	R	L	-2.3675
211	G	L	-1.9587
212	E	L	-2.1834
213	C	L	-0.4112
2	V	H	1.0334
3	Q	H	-0.8560
4	L	H	0.0000
5	Q	H	-2.0262
6	Q	H	-1.1572
7	P	H	-0.8698
8	G	H	-0.9683
9	A	H	0.0000
10	E	H	-1.0921
11	L	H	-0.5984
12	V	H	0.0000
13	K	H	-1.9374
14	P	H	-1.2454
15	G	H	-1.1190
16	A	H	-0.9202
17	S	H	-1.0433
18	V	H	0.0000
19	K	H	-1.6135
20	M	H	0.0000
21	S	H	-0.8618
22	C	H	0.0000
23	K	H	-1.8806
24	A	H	0.0000
25	S	H	-0.6419
26	G	H	-0.0147
27	Y	H	0.2794
28	T	H	0.1681
29	F	H	0.0000
30	T	H	-0.6905
31	S	H	-0.0266
32	Y	H	0.4201
33	N	H	-0.3990
34	M	H	0.0000
35	H	H	0.0000
36	W	H	0.0000
37	V	H	0.0000
38	K	H	-0.5331
39	Q	H	-0.7538
40	T	H	0.0000
41	P	H	-1.0574
42	G	H	-1.6008
43	R	H	-2.3909
44	G	H	-1.5264
45	L	H	0.0000
46	E	H	-0.8451
47	W	H	0.0000
48	I	H	0.0000
49	G	H	0.0000
50	A	H	0.0000
51	I	H	0.0000
52	Y	H	-0.9965
53	P	H	0.0000
54	G	H	-1.3365
55	N	H	-2.2221
56	G	H	-2.2295
57	D	H	-2.3594
58	T	H	-1.1538
59	S	H	-0.7441
60	Y	H	-1.1898
61	N	H	0.0000
62	Q	H	-2.7307
63	K	H	-2.9015
64	F	H	0.0000
65	K	H	-2.8678
66	G	H	-1.9756
67	K	H	-1.4888
68	A	H	0.0000
69	T	H	-0.8124
70	L	H	0.0000
71	T	H	-0.7810
72	A	H	-1.3375
73	D	H	-1.8067
74	K	H	-2.4442
75	S	H	-1.3866
76	S	H	-1.2458
77	S	H	-1.2570
78	T	H	0.0000
79	A	H	0.0000
80	Y	H	-0.4593
81	M	H	0.0000
82	Q	H	-1.1307
83	L	H	0.0000
84	S	H	-0.8571
85	S	H	-0.8625
86	L	H	0.0000
87	T	H	-1.2663
88	S	H	-1.4151
89	E	H	-1.9654
90	D	H	0.0000
91	S	H	-0.7152
92	A	H	0.0000
93	V	H	0.2435
94	Y	H	0.0000
95	Y	H	0.0000
96	C	H	0.0000
97	A	H	0.0000
98	R	H	0.0000
99	S	H	0.0000
100	T	H	0.9283
101	Y	H	1.6383
102	Y	H	1.2062
103	G	H	0.1108
104	G	H	0.0179
105	D	H	0.0000
106	W	H	1.1200
107	Y	H	0.0000
108	F	H	0.0000
109	N	H	-0.1068
110	V	H	0.0770
111	W	H	-0.2112
112	G	H	0.0000
113	A	H	-0.3974
114	G	H	-0.2628
115	T	H	0.0000
116	T	H	-0.1982
117	V	H	0.0000
118	T	H	-0.6604
119	V	H	0.0000
120	S	H	-0.6885
121	A	H	-0.6501
122	A	H	-0.4017
123	S	H	-0.5476
124	T	H	-0.6733
125	K	H	-1.0918
126	G	H	-1.3346
127	P	H	-0.4936
128	S	H	-0.4879
129	V	H	0.0000
130	F	H	0.0000
131	P	H	-1.2495
132	L	H	0.0000
133	A	H	-0.8982
134	P	H	0.0000
135	S	H	-0.8561
136	S	H	-0.8932
137	K	H	-1.3776
138	S	H	0.0000
139	T	H	-0.7757
140	S	H	-0.6921
141	G	H	-0.7926
142	G	H	-0.8609
143	T	H	-0.5729
144	A	H	0.0000
145	A	H	0.0000
146	L	H	0.0000
147	G	H	0.0000
148	C	H	0.0000
149	L	H	0.0000
150	V	H	0.0000
151	K	H	0.0000
152	D	H	-0.3321
153	Y	H	0.0000
154	F	H	0.0000
155	P	H	0.0000
156	E	H	-0.7261
157	P	H	-0.9375
158	V	H	0.0000
159	T	H	-0.7768
160	V	H	-0.3557
161	S	H	-0.5123
162	W	H	0.0000
163	N	H	-0.8727
164	S	H	-0.7553
165	G	H	-0.5882
166	A	H	-0.2870
167	L	H	-0.0717
168	T	H	-0.2152
169	S	H	-0.2334
170	G	H	-0.3564
171	V	H	0.1165
172	H	H	-0.2306
173	T	H	-0.1037
174	F	H	0.0000
175	P	H	-0.2747
176	A	H	0.2203
177	V	H	0.5218
178	L	H	1.2150
179	Q	H	0.4232
180	S	H	-0.0060
181	S	H	-0.1532
182	G	H	0.1407
183	L	H	0.2116
184	Y	H	0.4683
185	S	H	0.0000
186	L	H	0.0000
187	S	H	0.0000
188	S	H	0.0000
189	V	H	0.0000
190	V	H	0.0000
191	T	H	-0.1615
192	V	H	0.0000
193	P	H	-0.5650
194	S	H	-0.6337
195	S	H	-0.5531
196	S	H	-0.5322
197	L	H	-0.7630
198	G	H	-0.9605
199	T	H	-0.6688
200	Q	H	-1.1415
201	T	H	-1.1021
202	Y	H	0.0000
203	I	H	-1.4708
204	C	H	0.0000
205	N	H	-1.7242
206	V	H	0.0000
207	N	H	-2.1170
208	H	H	0.0000
209	K	H	-2.2854
210	P	H	-1.4138
211	S	H	-1.6416
212	N	H	-2.3189
213	T	H	-2.2125
214	K	H	-2.7475
215	V	H	-1.9784
216	D	H	-2.7590
217	K	H	-2.2602
218	K	H	-2.7164
219	V	H	0.0000
220	E	H	-2.5163
221	P	H	-1.2051

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	-0.713	2.5695
4.5	-0.752	2.5695
5.0	-0.7978	2.5695
5.5	-0.84	2.5695
6.0	-0.8668	2.5695
6.5	-0.8685	2.5695
7.0	-0.8445	2.5695
7.5	-0.8034	2.5694
8.0	-0.7536	2.5692
8.5	-0.6983	2.5686
9.0	-0.6384	2.6897