Project name: 92ea688636296d1

Status: done

Started: 2025-03-19 03:49:20
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGFTISDYWIHWVRQAPGKGLEWVAGITPAGGYTYYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARFVFFLPYAMDYWGQGTLVTVSS
L: DIQMTQSPSSLSASVGDRVTITCRASQDVSTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCKQGYANPFTFGQGTKVEIK
input PDB
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
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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/92ea688636296d1/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-3.1095
Maximal score value
3.1732
Average score
-0.5037
Total score value
-114.3471
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
1 E H -2.1815
2 V H -1.3736
3 Q H -1.4550
4 L H 0.0000
5 V H 0.6038
6 E H 0.0000
7 S H -0.2903
8 G H -0.7464
9 G H 0.0901
11 G H 0.8186
12 L H 1.3849
13 V H -0.0585
14 Q H -1.3272
15 P H -1.5578
16 G H -1.3952
17 G H -0.9943
18 S H -1.2616
19 L H -0.8840
20 R H -2.0133
21 L H 0.0000
22 S H -0.3155
23 C H 0.0000
24 A H -0.1187
25 A H 0.0000
26 S H -0.9065
27 G H -1.3073
28 F H -0.8505
29 T H -0.6381
30 I H 0.0000
35 S H -1.1247
36 D H -1.2993
37 Y H 0.0277
38 W H 0.3182
39 I H 0.0000
40 H H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -0.9608
45 A H 0.0000
46 P H -1.3510
47 G H -1.5688
48 K H -2.3901
49 G H -1.8853
50 L H 0.0000
51 E H -1.0899
52 W H 0.0000
53 V H 0.0000
54 A H 0.0000
55 G H 0.0000
56 I H 0.0000
57 T H 0.0000
58 P H -0.5553
59 A H -0.3683
62 G H -0.2197
63 G H 0.0710
64 Y H 1.1155
65 T H 0.6335
66 Y H 0.2391
67 Y H -0.6693
68 A H -1.2713
69 D H -2.4176
70 S H -1.7732
71 V H 0.0000
72 K H -2.5664
74 G H -1.7738
75 R H -1.4884
76 F H 0.0000
77 T H -0.7472
78 I H 0.0000
79 S H -0.1511
80 A H -0.7582
81 D H -1.4406
82 T H -1.2423
83 S H -1.3969
84 K H -2.1757
85 N H -1.4194
86 T H 0.0000
87 A H 0.0000
88 Y H -0.3285
89 L H 0.0000
90 Q H -1.0949
91 M H 0.0000
92 N H -1.4495
93 S H -1.2604
94 L H 0.0000
95 R H -2.1787
96 A H -1.6614
97 E H -2.2209
98 D H 0.0000
99 T H -0.3741
100 A H 0.0000
101 V H 0.3919
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 A H 0.0000
106 R H -0.0523
107 F H 0.0000
108 V H 0.0000
109 F H 3.1328
110 F H 3.1732
111 L H 3.0322
112 P H 2.2138
113 Y H 2.4904
114 A H 0.0000
115 M H 0.0000
116 D H -0.1382
117 Y H -0.0836
118 W H -0.2609
119 G H 0.0000
120 Q H -1.4173
121 G H -0.3941
122 T H 0.5164
123 L H 1.6834
124 V H 0.0000
125 T H 0.3495
126 V H 0.0000
127 S H -0.7295
128 S H -0.4941
1 D L -2.1633
2 I L -1.6846
3 Q L -2.0671
4 M L 0.0000
5 T L -1.4839
6 Q L 0.0000
7 S L -0.7131
8 P L -0.6734
9 S L -0.9575
10 S L -1.2828
11 L L -1.0945
12 S L -1.5125
13 A L -1.3612
14 S L -1.2608
15 V L -0.4281
16 G L -1.0300
17 D L -2.0818
18 R L -2.4544
19 V L 0.0000
20 T L -0.6472
21 I L 0.0000
22 T L -0.8818
23 C L 0.0000
24 R L -3.1095
25 A L -2.5093
26 S L -2.3395
27 Q L -2.8297
28 D L -2.7401
29 V L 0.0000
36 S L -0.6915
37 T L -0.2097
38 A L 0.0000
39 V L 0.0000
40 A L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L 0.0000
45 K L -1.3632
46 P L -1.1312
47 G L -1.6776
48 K L -2.4586
49 A L -1.5025
50 P L 0.0000
51 K L -1.2435
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L 1.2827
56 S L 1.0619
57 A L 0.0000
65 S L 0.8175
66 F L 2.3905
67 L L 1.4589
68 Y L 0.6638
69 S L 0.0636
70 G L -0.3902
71 V L -0.2010
72 P L -0.3007
74 S L -0.3844
75 R L -0.8274
76 F L 0.0000
77 S L 0.1475
78 G L 0.0000
79 S L -0.3863
80 G L -1.1100
83 S L -1.1181
84 G L -1.7778
85 T L -2.4617
86 D L -2.7043
87 F L 0.0000
88 T L -0.8131
89 L L 0.0000
90 T L -0.6130
91 I L 0.0000
92 S L -1.3545
93 S L -1.3090
94 L L 0.0000
95 Q L -1.0210
96 P L -1.0876
97 E L -1.5235
98 D L 0.0000
99 F L -0.2939
100 A L 0.0000
101 T L -1.0962
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 K L 0.0000
106 Q L 0.0000
107 G L 0.8846
108 Y L 1.3614
109 A L 0.3665
114 N L -0.1583
115 P L -0.6177
116 F L 0.0000
117 T L -0.6950
118 F L 0.0000
119 G L 0.0000
120 Q L -1.8057
121 G L 0.0000
122 T L 0.0000
123 K L -2.2088
124 V L 0.0000
125 E L -2.1193
126 I L -1.2826
127 K L -1.9687
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 -0.3612 6.7615 View CSV PDB
4.5 -0.4009 6.7589 View CSV PDB
5.0 -0.4475 6.7516 View CSV PDB
5.5 -0.4933 6.7334 View CSV PDB
6.0 -0.5309 6.6981 View CSV PDB
6.5 -0.5542 6.6475 View CSV PDB
7.0 -0.563 6.5884 View CSV PDB
7.5 -0.5623 6.526 View CSV PDB
8.0 -0.5558 6.4623 View CSV PDB
8.5 -0.5441 6.398 View CSV PDB
9.0 -0.5261 6.3326 View CSV PDB