Project name: 1d841359af772e5

Status: done

Started: 2026-07-12 17:31:05
Chain sequence(s) I: VCNPLTGALLCSAAE
H: VQLLQSGPELEKPGASVMISCKASGSSFTGYNMNWVRQNIGKSLEWIGAIDPYYGGTSYNQKFKGRATLTVDKSSSTAYMHLKSLTSEDSAVYYCVSGMEYWGQGTSVTVSSAKTTAPSVYPLAPVGSSVTLGCLVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPASSTKVDKKIEPR
L: DVVMTQTPLSLPVSLGDQASISCRSSQSLVHRNGNTYLHWYLQKPGQSPKLLIHKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQSTHVPPLTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRN
input PDB
Selected Chain(s) I,H,L
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1d841359af772e5/tmp/folded.pdb                (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:52)
Show buried residues
Minimal score value
-4.0328
Maximal score value
1.6872
Average score
-0.6217
Total score value
-273.5378
Download the table (csv)

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
2 V H 0.8285
3 Q H -0.4793
4 L H 0.0000
5 L H 0.0426
6 Q H 0.0000
7 S H -0.3665
8 G H -0.7725
9 P H -0.5932
10 E H -0.2692
11 L H -0.2930
12 E H -1.2441
13 K H -2.3034
14 P H -1.7385
15 G H -1.4927
16 A H -1.3346
17 S H -1.1184
18 V H 0.0000
19 M H 0.4364
20 I H 0.0000
21 S H 0.1435
22 C H 0.0000
23 K H -0.6865
24 A H -0.3414
25 S H -0.3107
26 G H -0.2220
27 S H -0.1951
28 S H -0.0229
29 F H -0.1326
30 T H 0.4423
31 G H 0.3037
32 Y H 0.4975
33 N H 0.0000
34 M H 0.0000
35 N H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H 0.0000
40 N H 0.0360
41 I H 1.2309
42 G H 0.0702
43 K H -0.3759
44 S H -0.3144
45 L H 0.0000
46 E H -0.5741
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 D H 0.0000
53 P H 0.0000
54 Y H 1.6846
55 Y H 1.6872
56 G H 0.5050
57 G H 0.3732
58 T H 0.0563
59 S H -0.3508
60 Y H -1.1994
61 N H -1.8578
62 Q H -2.8302
63 K H -2.9380
64 F H 0.0000
65 K H -3.0079
66 G H -2.0770
67 R H -2.0776
68 A H 0.0000
69 T H -0.6305
70 L H 0.0000
71 T H -0.2377
72 V H -0.3222
73 D H -1.6159
74 K H -1.7719
75 S H -1.3280
76 S H -1.1473
77 S H -1.1632
78 T H 0.0000
79 A H 0.0000
80 Y H 0.2426
81 M H 0.0000
82 H H -0.2300
83 L H 0.0000
84 K H -1.8038
85 S H -1.4284
86 L H 0.0000
87 T H -1.5400
88 S H -1.6123
89 E H -1.7768
90 D H 0.0000
91 S H -0.3112
92 A H 0.0000
93 V H 0.3176
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 V H 0.0000
98 S H 0.0000
99 G H 0.0000
100 M H 0.0000
101 E H 0.0000
102 Y H 0.1689
103 W H -0.2425
104 G H 0.0000
105 Q H -1.3904
106 G H -0.6317
107 T H 0.0000
108 S H -0.2268
109 V H 0.0000
110 T H -0.5179
111 V H 0.0000
112 S H 0.0000
113 S H -1.4434
114 A H -1.4342
115 K H -1.9559
116 T H -0.9583
117 T H -0.4749
118 A H -0.4954
119 P H -0.0497
120 S H -0.2368
121 V H 0.0000
122 Y H -0.3763
123 P H -0.7960
124 L H 0.0000
125 A H 0.0000
126 P H 0.1677
127 V H 0.8678
133 G H -0.6164
134 S H -0.5521
135 S H -0.4012
136 V H -0.1017
137 T H 0.0473
138 L H 0.0000
139 G H 0.0000
140 C H 0.0000
141 L H 0.0000
142 V H 0.0000
143 K H -0.1649
144 G H -0.2133
145 Y H 0.0000
146 F H 0.0000
147 P H -0.6525
148 E H -0.8061
149 P H -0.7255
150 V H -0.3622
151 T H -0.3137
152 L H -0.2924
153 T H -0.4528
154 W H 0.0000
155 N H -1.1183
156 S H -0.8316
157 G H -0.5984
158 S H -0.4919
159 L H -0.2006
160 S H -0.3646
161 S H -0.5040
162 G H -0.4062
163 V H 0.1554
164 H H 0.0000
165 T H 0.1680
166 F H 0.0000
167 P H -0.0635
168 A H 0.1783
169 V H 0.3877
170 L H 0.1209
171 Q H -0.5687
172 S H -0.7805
173 D H -1.2477
174 L H -0.5110
175 Y H 0.0000
176 T H 0.0000
177 L H 0.2079
178 S H 0.0000
179 S H 0.0000
180 S H 0.0000
181 V H 0.0000
182 T H 0.0225
183 V H 0.0384
184 T H -0.2869
185 S H -0.4479
186 S H -0.5676
187 T H -0.6679
188 W H 0.0000
189 P H -1.1772
190 S H -1.0230
191 Q H -1.4652
192 S H -1.4108
193 I H 0.0000
194 T H -1.6525
195 C H 0.0000
196 N H -1.5818
197 V H 0.0000
198 A H -0.9492
199 H H 0.0000
200 P H -0.7520
201 A H -0.3344
202 S H -0.4596
203 S H -0.6858
204 T H -0.9265
205 K H -2.0357
206 V H -1.6827
207 D H -2.6585
208 K H -2.1045
209 K H -2.5348
210 I H 0.0000
211 E H -2.8719
212 P H -1.9746
213 R H -2.0333
1 D L -1.4934
2 V L 0.0000
3 V L 0.7973
4 M L 0.0000
5 T L -0.3351
6 Q L -0.2314
7 T L -0.0548
8 P L 0.5185
9 L L 1.3568
10 S L 0.5163
11 L L 0.1980
12 P L -0.6687
13 V L 0.0000
14 S L -1.0845
15 L L -0.6819
16 G L -1.4326
17 D L -2.1324
18 Q L -2.6807
19 A L 0.0000
20 S L -0.8985
21 I L 0.0000
22 S L -0.9516
23 C L 0.0000
24 R L -2.1927
25 S L 0.0000
26 S L -0.7664
27 Q L -1.0472
28 S L -0.5835
29 L L 0.0000
30 V L 0.1266
31 H L -1.2895
32 R L -2.5177
33 N L -2.1032
34 G L -1.2619
35 N L -0.9414
36 T L -0.4368
37 Y L 0.0000
38 L L 0.0000
39 H L 0.0000
40 W L 0.0000
41 Y L 0.0000
42 L L 0.0000
43 Q L 0.0000
44 K L -1.5478
45 P L -1.4697
46 G L -1.4365
47 Q L -2.0627
48 S L -1.4120
49 P L 0.0000
50 K L -1.1200
51 L L 0.0000
52 L L 0.0000
53 I L 0.0000
54 H L -1.0166
55 K L -1.0996
56 V L -0.8308
57 S L -1.1115
58 N L -1.6953
59 R L -2.2674
60 F L -1.0403
61 S L -0.7251
62 G L -0.9645
63 V L 0.0000
64 P L -1.4649
65 D L -2.4080
66 R L -2.4723
67 F L 0.0000
68 S L -1.5114
69 G L 0.0000
70 S L -0.7564
71 G L -0.9417
72 S L -0.6517
73 G L -0.5903
74 T L -1.2589
75 D L -1.8472
76 F L 0.0000
77 T L -0.9245
78 L L 0.0000
79 K L -1.6920
80 I L 0.0000
81 S L -2.5519
82 R L -3.0595
83 V L 0.0000
84 E L -2.2351
85 A L -1.1305
86 E L -2.1098
87 D L 0.0000
88 L L -0.5641
89 G L -0.7909
90 V L 0.0000
91 Y L 0.0000
92 F L 0.0000
93 C L 0.0000
94 S L 0.0000
95 Q L 0.0000
96 S L 0.0000
97 T L 0.0000
98 H L -0.5467
99 V L -0.1981
100 P L -0.5189
101 P L -0.9387
102 L L 0.0000
103 T L -0.0542
104 F L 0.0000
105 G L 0.0000
106 A L 0.1395
107 G L 0.0000
108 T L 0.0000
109 K L -0.1205
110 L L 0.0000
111 E L 0.0000
112 L L -0.7048
113 K L -1.9186
114 R L -1.8961
115 A L -1.4550
116 D L -2.4343
117 A L -1.2747
118 A L -0.6765
119 P L 0.0000
120 T L -0.2435
121 V L 0.0000
122 S L -0.1370
123 I L 0.0000
124 F L 0.0000
125 P L 0.0000
126 P L 0.0000
127 S L 0.0000
128 S L -0.7650
129 E L -0.9035
130 Q L 0.0000
131 L L -0.8088
132 T L -0.5054
133 S L -0.5641
134 G L -0.9676
135 G L -0.8609
136 A L 0.0000
137 S L 0.0000
138 V L 0.0000
139 V L 0.0000
140 C L 0.0000
141 F L 0.0000
142 L L 0.0000
143 N L 0.0000
144 N L -0.6879
145 F L 0.0000
146 Y L 0.0000
147 P L -1.9449
148 K L -1.9893
149 D L -2.4591
150 I L -1.6247
151 N L -1.6753
152 V L -0.6156
153 K L -1.3933
154 W L 0.0000
155 K L -2.0514
156 I L 0.0000
157 D L -2.6565
158 G L -1.8830
159 S L -2.1615
160 E L -3.2103
161 R L -2.7497
162 Q L -2.6242
163 N L -2.1833
164 G L -1.0901
165 V L -0.6453
166 L L -0.1260
167 N L 0.1083
168 S L 0.0000
169 W L 0.3678
170 T L -0.6901
171 D L -1.9235
172 Q L -1.6182
173 D L -1.8648
174 S L -1.7366
175 K L -2.3292
176 D L -1.8169
177 S L -1.8187
178 T L 0.0000
179 Y L 0.0000
180 S L 0.0000
181 M L 0.0000
182 S L 0.0000
183 S L 0.0000
184 T L 0.0000
185 L L 0.0000
186 T L -0.3082
187 L L 0.0000
188 T L -1.5914
189 K L -2.4092
190 D L -3.4599
191 E L -2.8600
192 Y L 0.0000
193 E L -4.0328
194 R L -3.9259
195 H L -3.1973
196 N L -2.7801
197 S L -1.9282
198 Y L 0.0000
199 T L -1.1200
200 C L 0.0000
201 E L -0.5321
202 A L 0.0000
203 T L -0.9862
204 H L 0.0000
205 K L -2.3787
206 T L -1.3008
207 S L -0.6997
208 T L -0.5941
209 S L -0.3336
210 P L -0.1075
211 I L 0.5155
212 V L 0.7455
213 K L -0.4743
214 S L -0.5858
215 F L 0.0000
216 N L -2.0253
217 R L -2.1543
218 N L -2.0668
1 V I 1.1237
2 C I 0.9173
3 N I 0.0000
4 P I -0.1473
5 L I 0.0000
6 T I 0.0000
7 G I 0.0000
8 A I -0.4249
9 L I 0.0000
10 L I 0.5123
11 C I 0.0000
12 S I -0.4587
13 A I -0.4701
14 A I -1.2420
15 E I -2.4106
Download PDB file
View in 3Dmol

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 -0.6395 2.9248 View CSV PDB
4.5 -0.6819 2.8427 View CSV PDB
5.0 -0.7311 2.749 View CSV PDB
5.5 -0.7785 2.6514 View CSV PDB
6.0 -0.8142 2.5539 View CSV PDB
6.5 -0.8304 2.4593 View CSV PDB
7.0 -0.8267 2.4591 View CSV PDB
7.5 -0.8088 2.4591 View CSV PDB
8.0 -0.7821 2.4591 View CSV PDB
8.5 -0.7479 2.4591 View CSV PDB
9.0 -0.7056 2.4591 View CSV PDB