Project name: 86b1250edecc23d

Status: done

Started: 2026-05-05 10:17:33
Chain sequence(s) A: DREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDG
B: DREQLVQKARLAEQAERYDDMAAAMKNVTELNEPLSNEERNLLSVAYKNVVGARRSSWRVISSIEQKTSADGNEKKIEMVRAYREKIEKELEAVCQDVLSLLDNYLIKNCSETQYESKVFYLKMKGDYYRYLAEVATGEKRATVVESSEKAYSEAHEISKEHMQPTHPIRLGLALNYSVFYYEIQNAPEQACHLAKTAFDDAIAELDTLNEDSYKDSTLIMQLLRDNLTLWTSDQQDDDG
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
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86b1250edecc23d/tmp/folded.pdb                (00:12:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:56)
Show buried residues

Minimal score value
-4.273
Maximal score value
0.5969
Average score
-1.3481
Total score value
-647.0808

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 D A -2.9626
4 R A -2.8085
5 E A -3.2051
6 Q A -3.2505
7 L A -2.0906
8 V A 0.0000
9 Q A -1.7251
10 K A -1.6589
11 A A 0.0000
12 R A -1.4688
13 L A 0.0000
14 A A 0.0000
15 E A -2.2584
16 Q A -1.6551
17 A A 0.0000
18 E A -2.7278
19 R A -2.0963
20 Y A -1.9325
21 D A -2.3738
22 D A -1.8376
23 M A 0.0000
24 A A 0.0000
25 A A -1.0660
26 A A 0.0000
27 M A 0.0000
28 K A -1.4298
29 N A -2.1495
30 V A 0.0000
31 T A 0.0000
32 E A -2.4511
33 L A -1.6485
34 N A -2.5689
35 E A -2.5742
36 P A -1.7598
37 L A -1.1694
38 S A -1.4112
39 N A -1.9792
40 E A -2.3293
41 E A 0.0000
42 R A 0.0000
43 N A -1.3379
44 L A 0.0000
45 L A 0.0000
46 S A -0.4410
47 V A 0.0103
48 A A 0.0000
49 Y A 0.0000
50 K A -1.0360
51 N A -1.4817
52 V A -0.9388
53 V A 0.0000
54 G A -0.8882
55 A A -0.8679
56 R A -1.3059
57 R A -1.2252
58 S A -1.1415
59 S A 0.0000
60 W A -1.2466
61 R A -1.5880
62 V A -0.8708
63 I A 0.0000
64 S A -1.4315
65 S A -1.0887
66 I A -1.2506
67 E A 0.0000
68 Q A -2.4449
69 K A -2.8025
70 T A 0.0000
71 S A -2.9816
72 A A -2.1314
73 D A -3.0156
74 G A -2.8338
75 N A -3.4847
76 E A -3.9894
77 K A -3.7914
78 K A -3.3993
79 I A -3.4836
80 E A -3.6258
81 M A -2.4798
82 V A 0.0000
83 R A -3.0470
84 A A -2.1130
85 Y A 0.0000
86 R A -2.4287
87 E A -2.8925
88 K A -2.8374
89 I A 0.0000
90 E A -2.4644
91 K A -3.1502
92 E A -2.0789
93 L A 0.0000
94 E A -2.3055
95 A A -1.5567
96 V A -1.1543
97 C A 0.0000
98 Q A -1.6458
99 D A -1.1911
100 V A 0.0000
101 L A 0.0000
102 S A -1.4912
103 L A 0.0000
104 L A 0.0000
105 D A -2.7029
106 N A -2.7290
107 Y A -2.2015
108 L A 0.0000
109 I A -1.7025
110 K A -2.7589
111 N A -2.5704
112 C A 0.0000
113 S A -1.6670
114 E A -2.3894
115 T A -1.4325
116 Q A -0.9695
117 Y A -0.2880
118 E A -0.2843
119 S A 0.0000
120 K A -0.8786
121 V A 0.0000
122 F A 0.0264
123 Y A 0.0000
124 L A 0.0000
125 K A -0.6582
126 M A 0.0000
127 K A -0.7646
128 G A 0.0000
129 D A 0.0000
130 Y A 0.0000
131 Y A -0.5692
132 R A -0.6094
133 Y A 0.0000
134 L A -0.6797
135 A A 0.0000
136 E A -0.7812
137 V A 0.0000
138 A A -1.2630
139 T A -1.4698
140 G A -2.1054
141 E A -3.0906
142 K A -3.0056
143 R A -2.4577
144 A A -1.8067
145 T A -1.7013
146 V A 0.0000
147 V A -1.5832
148 E A -2.4653
149 S A -1.6786
150 S A 0.0000
151 E A -2.1939
152 K A -2.9224
153 A A 0.0000
154 Y A 0.0000
155 S A -2.1590
156 E A -3.1127
157 A A 0.0000
158 H A -2.5301
159 E A -3.4394
160 I A -2.3103
161 S A 0.0000
162 K A -3.6460
163 E A -3.2528
164 H A -2.0814
165 M A 0.0000
166 Q A -1.8359
167 P A -1.4268
168 T A 0.0000
169 H A -0.7948
170 P A -0.6384
171 I A -0.2929
172 R A -0.7448
173 L A 0.0000
174 G A -0.0679
175 L A 0.0000
176 A A 0.0000
177 L A -0.1054
178 N A -0.0123
179 Y A 0.0000
180 S A 0.0000
181 V A -0.4442
182 F A 0.0000
183 Y A -1.1465
184 Y A -1.4080
185 E A -2.2075
186 I A 0.0000
187 Q A -1.6425
188 N A -2.2938
189 A A -1.7330
190 P A -1.7616
191 E A -2.4853
192 Q A -2.1633
193 A A 0.0000
194 C A -1.7640
195 H A -2.1697
196 L A -1.1645
197 A A 0.0000
198 K A -2.7075
199 T A -1.5184
200 A A -1.2353
201 F A -1.3806
202 D A -1.8875
203 D A -1.6514
204 A A 0.0000
205 I A 0.2389
206 A A -0.6886
207 E A -1.7348
208 L A -0.5355
209 D A -1.8032
210 T A -1.3339
211 L A -1.6916
212 N A -2.7790
213 E A -3.3125
214 D A -3.3942
215 S A -2.6620
216 Y A -1.8973
217 K A -2.6967
218 D A -2.3194
219 S A 0.0000
220 T A -0.4278
221 L A -0.2037
222 I A -0.5869
223 M A 0.0000
224 Q A -1.4090
225 L A -0.7322
226 L A 0.0000
227 R A -2.7563
228 D A -1.9911
229 N A -0.9227
230 L A 0.0000
231 T A -1.2636
232 L A 0.3255
233 W A -0.0915
234 T A -0.7182
235 S A -1.0431
236 D A -2.7383
237 Q A -3.5561
238 Q A -3.6884
239 D A -4.2730
240 D A -4.0959
241 D A -3.6461
242 G A -1.9220
545 D B -2.9024
546 R B -2.7365
547 E B -3.1914
548 Q B -3.3264
549 L B -2.2380
550 V B -2.2136
551 Q B -2.1436
552 K B -2.0724
553 A B 0.0000
554 R B -2.5161
555 L B 0.0000
556 A B 0.0000
557 E B -2.5829
558 Q B -2.2992
559 A B 0.0000
560 E B -2.8740
561 R B -2.0378
562 Y B -1.9937
563 D B -2.2497
564 D B -1.6249
565 M B 0.0000
566 A B 0.0000
567 A B -1.0086
568 A B 0.0000
569 M B 0.0000
570 K B -1.5026
571 N B -2.2201
572 V B 0.0000
573 T B 0.0000
574 E B -2.7254
575 L B -1.7275
576 N B -2.6615
577 E B -2.6252
578 P B -1.8015
579 L B -1.1972
580 S B -1.4388
581 N B -2.0480
582 E B -2.4836
583 E B 0.0000
584 R B 0.0000
585 N B -1.3956
586 L B 0.0000
587 L B 0.0000
588 S B -0.5666
589 V B -0.1723
590 A B 0.0000
591 Y B 0.0000
592 K B -1.2316
593 N B -1.5795
594 V B -1.0054
595 V B 0.0000
596 G B -0.9812
597 A B -0.9222
598 R B -1.4743
599 R B -1.3243
600 S B -1.1997
601 S B 0.0000
602 W B -1.2714
603 R B -1.7149
604 V B -0.7076
605 I B 0.0000
606 S B -1.4027
607 S B -1.0845
608 I B -1.2427
609 E B 0.0000
610 Q B -2.4396
611 K B -2.8639
612 T B -3.0985
613 S B -3.0589
614 A B -2.1376
615 D B -3.0062
616 G B -2.8748
617 N B -3.5765
618 E B -4.1185
619 K B -4.0220
620 K B -3.8245
621 I B -3.6895
622 E B -3.7270
623 M B -2.5439
624 V B 0.0000
625 R B -2.9149
626 A B -1.9775
627 Y B 0.0000
628 R B -2.2923
629 E B -2.7400
630 K B -2.6676
631 I B 0.0000
632 E B -2.6191
633 K B -3.3797
634 E B -2.4679
635 L B 0.0000
636 E B -2.8887
637 A B -1.8901
638 V B -1.3965
639 C B 0.0000
640 Q B -1.7855
641 D B -1.2618
642 V B 0.0000
643 L B 0.0000
644 S B -1.4955
645 L B 0.0000
646 L B 0.0000
647 D B -2.7140
648 N B -2.7816
649 Y B -2.2845
650 L B 0.0000
651 I B -1.7307
652 K B -2.7996
653 N B -2.6494
654 C B 0.0000
655 S B -1.6784
656 E B -2.4046
657 T B -1.4391
658 Q B -0.9385
659 Y B -0.2716
660 E B -0.2679
661 S B 0.0000
662 K B -0.8836
663 V B 0.0000
664 F B 0.0264
665 Y B 0.0000
666 L B 0.0000
667 K B -0.6650
668 M B 0.0000
669 K B -0.7409
670 G B 0.0000
671 D B 0.0000
672 Y B 0.0000
673 Y B -0.5655
674 R B 0.0000
675 Y B 0.0000
676 L B -0.7624
677 A B 0.0000
678 E B -0.6976
679 V B 0.0000
680 A B -1.3010
681 T B -1.4620
682 G B -2.1011
683 E B -3.0852
684 K B -3.0212
685 R B -2.4902
686 A B -1.8566
687 T B -1.7277
688 V B 0.0000
689 V B 0.0000
690 E B -2.5046
691 S B -1.6900
692 S B 0.0000
693 E B -2.1568
694 K B -2.9272
695 A B 0.0000
696 Y B 0.0000
697 S B -2.1447
698 E B -3.1195
699 A B 0.0000
700 H B -2.4947
701 E B -3.4270
702 I B -2.3063
703 S B 0.0000
704 K B -3.5676
705 E B -3.1918
706 H B -2.0035
707 M B 0.0000
708 Q B -1.4367
709 P B -1.2003
710 T B 0.0000
711 H B -0.6425
712 P B -0.5426
713 I B -0.2479
714 R B -0.6659
715 L B 0.0000
716 G B -0.0310
717 L B 0.0000
718 A B 0.0000
719 L B 0.0901
720 N B -0.0207
721 Y B 0.0000
722 S B 0.0000
723 V B -0.4335
724 F B 0.0000
725 Y B -1.2188
726 Y B -1.5010
727 E B -2.1692
728 I B 0.0000
729 Q B -1.6343
730 N B -2.3162
731 A B -1.8358
732 P B -1.8580
733 E B -2.6532
734 Q B -2.4414
735 A B 0.0000
736 C B -1.5819
737 H B -2.1030
738 L B -1.0562
739 A B 0.0000
740 K B -2.0319
741 T B -1.2458
742 A B -0.8900
743 F B -0.7266
744 D B -1.5024
745 D B -1.4591
746 A B 0.0000
747 I B 0.3269
748 A B -0.6465
749 E B -1.6836
750 L B -0.5230
751 D B -1.8173
752 T B -1.2704
753 L B -1.6609
754 N B -2.8034
755 E B -3.3411
756 D B -3.4175
757 S B -2.6988
758 Y B -1.9363
759 K B -2.6480
760 D B -2.2235
761 S B 0.0000
762 T B -0.1272
763 L B 0.3184
764 I B -0.0262
765 M B 0.0000
766 Q B -0.2806
767 L B 0.1476
768 L B 0.0000
769 R B -1.1466
770 D B -1.0272
771 N B -0.2484
772 L B -0.5923
773 T B -0.7940
774 L B 0.5969
775 W B 0.1018
776 T B -0.6552
777 S B -1.0169
778 D B -2.6897
779 Q B -3.5541
780 Q B -3.6875
781 D B -4.2730
782 D B -4.0959
783 D B -3.6461
784 G B -1.9220
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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 -1.0743 2.6464 View CSV PDB
4.5 -1.2014 2.4402 View CSV PDB
5.0 -1.3619 2.1671 View CSV PDB
5.5 -1.53 1.8526 View CSV PDB
6.0 -1.6784 1.5258 View CSV PDB
6.5 -1.7839 1.2102 View CSV PDB
7.0 -1.8389 0.9254 View CSV PDB
7.5 -1.8546 0.6774 View CSV PDB
8.0 -1.8472 0.46 View CSV PDB
8.5 -1.8237 0.3746 View CSV PDB
9.0 -1.783 0.4384 View CSV PDB