Project name: 568c625ae8a7958 [mutate: IA55A] [mutate: IT116B]

Status: done

Started: 2026-03-26 03:51:20
Chain sequence(s) A: QVQLVQSGAEVKKPGSSVKVSCKASGGSFSRLAFSWVRQAPGQGLEWMGGIIPIAGTADYAQKFQGRVTITADESTNTAYMELSSLRSEDTAVYYCARDLSSGYSDALDIWGQGSVITVSSASTKGPEVQLVESGGGVVQPGRSLRLSCTASGFAFGDYAMSWVRQAPGKGLEWVGFIRSKTYGATTEYAASVKGRFAISRDDSKGIAYLQMNSLRAEDTAVYYCARGITGYAGYDYWGQGTLVTVSS
B: SYELTQPLSVSVSPGQTSTITCSGEALGDRYASWYQQRPGQSPILVIYQDTKRPSGIPERFSGSSSRGTATLTISGTQATDEADYYCQTWDRSTGVFGTGTKVTVLRTVAAPSVFIFPPDIQMTQSPSTLSASVGDRVTITCRASYSVSPWLAWYQQKPGKAPKLLIYAASSLQRGVPSRFSGSGSGTEFTLTISSLQAEDVAVYYCQQSYSAPLTFGGGTKVEIK
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues IT116B
Energy difference between WT (input) and mutated protein (by FoldX) 0.034751 kcal/mol
Downloads Download all the data
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 all 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]       FoldX:    Building mutant model                                                       (00:01:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a0e59eb621bf404/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues

Minimal score value
-2.7523
Maximal score value
2.3612
Average score
-0.5071
Total score value
-240.3769

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 -1.5169
2 V A -1.0932
3 Q A -1.0933
4 L A 0.0000
5 V A 0.4300
6 Q A 0.0000
7 S A -0.5849
8 G A -0.6766
9 A A -0.4289
10 E A -1.0265
11 V A -0.2486
12 K A -1.3069
13 K A -2.0189
14 P A -1.4608
15 G A -1.2043
16 S A -1.0887
17 S A -1.2856
18 V A 0.0000
19 K A -2.1470
20 V A 0.0000
21 S A -0.5104
22 C A 0.0000
23 K A -0.6527
24 A A 0.0000
25 S A -0.9341
26 G A -1.2975
27 G A -1.2551
28 S A -0.9522
29 F A 0.0000
30 S A -0.8377
31 R A -1.3928
32 L A 0.0000
33 A A 0.0000
34 F A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A 0.0000
40 A A 0.0000
41 P A 0.0000
42 G A -0.3334
43 Q A -0.6069
44 G A -0.5449
45 L A 0.0000
46 E A -0.7152
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 G A 0.0000
51 I A 0.0000
52 I A 0.1386
53 P A 0.0000
54 I A 1.1236
55 A A 0.5877
56 G A -0.0669
57 T A -0.0456
58 A A -0.3300
59 D A -0.8051
60 Y A -1.0606
61 A A -1.4594
62 Q A -2.4831
63 K A -2.6758
64 F A 0.0000
65 Q A -2.4711
66 G A -1.6566
67 R A -1.4641
68 V A 0.0000
69 T A -0.9289
70 I A 0.0000
71 T A -0.4535
72 A A -0.6096
73 D A -1.4307
74 E A -1.6274
75 S A -1.2047
76 T A -1.1031
77 N A -1.5590
78 T A 0.0000
79 A A 0.0000
80 Y A -0.6163
81 M A 0.0000
82 E A -1.6056
83 L A 0.0000
84 S A -1.0133
85 S A -0.9017
86 L A 0.0000
87 R A -0.9224
88 S A 0.0000
89 E A 0.0000
90 D A 0.0000
91 T A 0.0000
92 A A 0.0000
93 V A 0.0000
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.1003
99 D A 0.0000
100 L A 0.3937
101 S A -0.3162
102 S A -0.5566
103 G A -0.3896
104 Y A -0.4523
105 S A -0.4936
106 D A -0.0735
107 A A 0.0000
108 L A 0.0000
109 D A 0.0586
110 I A 0.0474
111 W A 0.0000
112 G A 0.0000
113 Q A -1.2306
114 G A -0.6539
115 S A 0.0000
116 V A -0.0582
117 I A 0.0000
118 T A 0.0000
119 V A 0.0000
120 S A 0.0000
121 S A -0.9667
122 A A -1.1685
123 S A -1.3156
124 T A -1.6687
125 K A -2.3321
126 G A -1.8538
127 P A -1.8144
128 E A -2.4390
129 V A -1.0027
130 Q A -0.9047
131 L A 0.0000
132 V A 0.4380
133 E A 0.0000
134 S A -0.4342
135 G A -0.8288
136 G A 0.0807
137 G A 0.8934
138 V A 1.6429
139 V A -0.2861
140 Q A -1.6937
141 P A -2.0186
142 G A -2.1773
143 R A -2.7523
144 S A -2.0944
145 L A -1.3854
146 R A -2.0753
147 L A 0.0000
148 S A -0.4738
149 C A 0.0000
150 T A -0.1063
151 A A -0.2082
152 S A -0.6603
153 G A -0.9573
154 F A -0.3417
155 A A -0.0893
156 F A 0.0000
157 G A -1.1727
158 D A -1.0077
159 Y A 0.0000
160 A A 0.0000
161 M A 0.0000
162 S A 0.0000
163 W A 0.0000
164 V A 0.0000
165 R A 0.0000
166 Q A -0.6569
167 A A -1.0492
168 P A -0.8468
169 G A -1.4526
170 K A -2.2735
171 G A -1.3812
172 L A 0.0000
173 E A -0.9741
174 W A 0.0000
175 V A 0.0000
176 G A 0.0000
177 F A 0.0000
178 I A 0.0000
179 R A 0.0000
180 S A 0.0000
181 K A -2.0569
182 T A -1.2717
183 Y A -0.8850
184 G A -1.0364
185 A A -0.9571
186 T A -0.5861
187 T A -0.3591
188 E A -0.7513
189 Y A -0.7179
190 A A 0.0000
191 A A -0.5942
192 S A -0.9055
193 V A 0.0000
194 K A -2.0237
195 G A -1.4626
196 R A -1.2698
197 F A 0.0000
198 A A -0.8497
199 I A 0.0000
200 S A -0.3617
201 R A -0.9922
202 D A -1.2845
203 D A -1.6272
204 S A -1.3768
205 K A -2.0565
206 G A -1.1327
207 I A -0.5621
208 A A 0.0000
209 Y A -0.5378
210 L A 0.0000
211 Q A -1.2257
212 M A 0.0000
213 N A -1.8927
214 S A -1.7854
215 L A 0.0000
216 R A -2.5073
217 A A -1.6833
218 E A -2.2305
219 D A 0.0000
220 T A -0.3628
221 A A 0.0000
222 V A 0.6662
223 Y A 0.0000
224 Y A 0.0000
225 C A 0.0000
226 A A 0.0000
227 R A 0.0000
228 G A 0.0000
229 I A 0.0000
230 T A 0.0000
231 G A 0.0000
232 Y A 0.0000
233 A A 0.0000
234 G A 0.0000
235 Y A 0.0000
236 D A -0.2436
237 Y A 0.2184
238 W A -0.2127
239 G A 0.0000
240 Q A -1.2355
241 G A 0.0000
242 T A 0.3931
243 L A 1.3801
244 V A 0.0000
245 T A 0.4201
246 V A 0.0000
247 S A -0.5957
248 S A -0.6316
1 S B -0.5249
2 Y B -0.2162
3 E B -1.7241
4 L B 0.0000
5 T B -0.5580
6 Q B 0.0000
7 P B 0.6074
8 L B 1.6794
9 S B 0.9914
10 V B 0.7198
11 S B 0.6429
12 V B 0.0000
13 S B -1.0557
14 P B -1.3306
15 G B -1.3513
16 Q B -1.5848
17 T B -0.9577
18 S B 0.0000
19 T B -0.0921
20 I B 0.0000
21 T B -0.1658
22 C B 0.0000
23 S B -1.1273
24 G B -1.4209
25 E B -2.3044
26 A B 0.0000
27 L B 0.0000
28 G B -2.2019
29 D B -2.6208
30 R B -1.3888
31 Y B 0.2294
32 A B 0.0000
33 S B 0.0000
34 W B 0.0000
35 Y B 0.0000
36 Q B 0.0000
37 Q B 0.0000
38 R B -1.3275
39 P B -1.0625
40 G B -1.2572
41 Q B -1.6880
42 S B -0.8838
43 P B 0.0000
44 I B 0.8556
45 L B 0.0000
46 V B 0.0000
47 I B 0.0000
48 Y B -0.5367
49 Q B -0.5458
50 D B -0.5952
51 T B -1.0570
52 K B -2.0619
53 R B -2.1474
54 P B -0.9346
55 S B -0.7875
56 G B -0.8500
57 I B -0.6909
58 P B -1.3008
59 E B -2.2556
60 R B -1.4284
61 F B 0.0000
62 S B -1.1198
63 G B -0.7587
64 S B -0.5073
65 S B -0.9759
66 S B -1.5176
67 R B -2.4104
68 G B -2.0776
69 T B -1.3306
70 A B 0.0000
71 T B -0.2619
72 L B 0.0000
73 T B -0.2453
74 I B 0.0000
75 S B -1.1288
76 G B -1.2955
77 T B 0.0000
78 Q B -1.2557
79 A B -0.8117
80 T B -0.5205
81 D B 0.0000
82 E B -0.5930
83 A B 0.0000
84 D B -0.4656
85 Y B 0.0000
86 Y B 0.0000
87 C B 0.0000
88 Q B 0.0000
89 T B 0.0000
90 W B 0.0000
91 D B 0.0000
92 R B -1.9751
93 S B -1.0829
94 T B -0.8296
95 G B 0.0000
96 V B 0.0000
97 F B 0.0000
98 G B 0.0000
99 T B -0.4566
100 G B 0.0229
101 T B 0.0000
102 K B 0.1024
103 V B 0.0000
104 T B 0.0000
105 V B 0.0000
106 L B -0.1968
107 R B -1.1983
108 T B -0.0660
109 V B 1.1961
110 A B 0.5777
111 A B 0.4099
112 P B 0.5144
113 S B 1.1148
114 V B 2.3612
115 F B 2.2871
116 T B 1.7575 mutated: IT116B
117 F B 2.3362
118 P B 1.0508
119 P B 0.1272
120 D B -0.6241
121 I B 0.0000
122 Q B -1.5518
123 M B 0.0000
124 T B -1.0333
125 Q B -0.6868
126 S B -0.5023
127 P B -0.3822
128 S B -0.5047
129 T B -0.5258
130 L B -0.4858
131 S B -0.8387
132 A B 0.0000
133 S B -0.6134
134 V B 0.1243
135 G B -0.7347
136 D B -1.5901
137 R B -2.2874
138 V B 0.0000
139 T B -0.5918
140 I B 0.0000
141 T B -0.7465
142 C B 0.0000
143 R B -1.7312
144 A B 0.0000
145 S B -0.9486
146 Y B -0.6200
147 S B -0.8158
148 V B 0.0000
149 S B -0.7077
150 P B -0.3250
151 W B 0.0000
152 L B 0.0000
153 A B 0.0000
154 W B 0.0000
155 Y B 0.0000
156 Q B 0.0000
157 Q B 0.0000
158 K B -1.4921
159 P B -1.0818
160 G B -1.6632
161 K B -2.5471
162 A B -1.5393
163 P B 0.0000
164 K B -1.2969
165 L B 0.0000
166 L B 0.0000
167 I B 0.0000
168 Y B 0.0000
169 A B -0.0180
170 A B 0.0000
171 S B -0.3773
172 S B -0.1073
173 L B -0.2932
174 Q B -1.0085
175 R B -1.6733
176 G B -1.1844
177 V B 0.0000
178 P B -0.6625
179 S B -0.6645
180 R B -0.8604
181 F B 0.0000
182 S B -0.4095
183 G B -0.3570
184 S B -0.8321
185 G B -1.2825
186 S B -1.2166
187 G B -1.1622
188 T B -1.3418
189 E B -2.3420
190 F B 0.0000
191 T B -0.8122
192 L B 0.0000
193 T B -0.6108
194 I B 0.0000
195 S B -1.3428
196 S B -1.1603
197 L B 0.0000
198 Q B -0.6723
199 A B -0.6026
200 E B -1.6158
201 D B 0.0000
202 V B -0.4275
203 A B 0.0000
204 V B -0.1088
205 Y B 0.0000
206 Y B 0.0000
207 C B 0.0000
208 Q B 0.0000
209 Q B 0.0000
210 S B 0.0000
211 Y B -0.0427
212 S B -0.2589
213 A B -0.3137
214 P B -0.2572
215 L B 0.0000
216 T B -0.4906
217 F B -0.3517
218 G B 0.0000
219 G B -1.0648
220 G B -0.6476
221 T B 0.0000
222 K B -0.7053
223 V B 0.0000
224 E B -0.8635
225 I B -0.6391
226 K B -1.4686
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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 -0.5207 5.1207 View CSV PDB
4.5 -0.5481 5.1005 View CSV PDB
5.0 -0.581 5.0784 View CSV PDB
5.5 -0.6123 5.0559 View CSV PDB
6.0 -0.6345 5.0343 View CSV PDB
6.5 -0.6411 5.0142 View CSV PDB
7.0 -0.632 4.9958 View CSV PDB
7.5 -0.6124 4.9786 View CSV PDB
8.0 -0.5873 4.9631 View CSV PDB
8.5 -0.559 4.951 View CSV PDB
9.0 -0.528 4.9447 View CSV PDB