Project name: 7JTL_C20_dimer_L84S_mutagenesis

Status: done

Started: 2026-03-26 12:00:15
Chain sequence(s) A: QECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDESKSPIQYIDIGNYTVSCSPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
B: QECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDEASPIQYIDIGNYTVSCSPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/588b7bef8a0df7d/tmp/folded.pdb                (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-2.5569
Maximal score value
2.4164
Average score
-0.2812
Total score value
-57.0809
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
18 Q A -2.1625
19 E A -2.4834
20 C A -1.3355
21 S A -1.3080
22 L A -0.6690
23 Q A 0.0000
24 S A -0.3244
25 C A 0.0000
26 T A -0.6893
27 Q A -1.9696
28 H A -2.2442
29 Q A -2.1109
30 P A -0.8780
31 Y A -0.0363
32 V A 0.9508
33 V A 0.0000
34 D A -2.1206
35 D A -1.9837
36 P A -1.3355
37 C A -0.2260
38 P A 0.8531
39 I A 1.8686
40 H A 0.9457
41 F A 1.9185
42 Y A 0.9794
43 S A -0.2881
44 K A -0.9160
45 W A 0.0000
46 Y A 0.0000
47 I A 0.0000
48 R A -0.8476
49 V A -0.5797
50 G A -0.9709
51 A A 0.0000
52 R A -1.4938
53 K A -1.4072
54 S A -0.7778
55 A A -0.7166
56 P A -0.6540
57 L A -0.4113
58 I A 0.0639
59 E A -0.7609
60 L A -0.0570
61 C A 0.2800
62 V A -0.1405
63 D A -1.8191
64 E A -2.5569
67 S A -2.0694
68 K A -2.0271
69 S A -0.7286
70 P A -0.0217
71 I A 1.2142
72 Q A 0.2831
73 Y A 1.4253
74 I A 1.6884
75 D A 0.5005
76 I A 1.4615
77 G A -0.1566
78 N A -0.8807
79 Y A 0.0000
80 T A 0.0036
81 V A 0.3120
82 S A 0.6125
83 C A 1.1277
84 S A 0.2901
85 P A -0.0685
86 F A 0.0000
87 T A 0.0000
88 I A 0.0000
89 N A -1.3077
90 C A 0.0000
91 Q A -1.8140
92 E A -1.6061
93 P A -1.3081
94 K A -1.7701
95 L A -0.4112
96 G A -0.7878
97 S A 0.0000
98 L A 0.0000
99 V A 0.0000
100 V A 0.0000
101 R A -0.5642
102 C A 0.0000
103 S A 0.0000
104 F A 2.1056
105 Y A 0.6215
106 E A -1.4585
107 D A -1.5987
108 F A -0.0691
109 L A 0.5793
110 E A -0.5130
111 Y A 0.7259
112 H A -0.6063
113 D A -1.2696
114 V A 0.0000
115 R A -0.8993
116 V A 0.0000
117 V A 0.0000
118 L A 0.0000
119 D A -0.9035
120 F A 0.0000
121 I A 0.9364
18 Q B -2.2316
19 E B -2.4998
20 C B -1.4183
21 S B -0.8834
22 L B -0.4066
23 Q B 0.0000
24 S B -0.1459
25 C B 0.0000
26 T B -0.4723
27 Q B -1.3103
28 H B -2.1543
29 Q B -1.8606
30 P B -0.6386
31 Y B 0.1166
32 V B 1.0207
33 V B 0.0000
34 D B -2.0656
35 D B -1.9241
36 P B -1.1342
37 C B 0.0083
38 P B 1.0320
39 I B 1.8877
40 H B 1.0513
41 F B 2.1054
42 Y B 1.5498
43 S B 0.2057
44 K B -0.5141
45 W B 0.0000
46 Y B 0.0040
47 I B 0.0000
48 R B -0.4150
49 V B -0.1742
50 G B -0.8761
51 A B 0.0000
52 R B -1.7600
53 K B -1.3528
54 S B -0.7576
55 A B -0.7133
56 P B -0.5075
57 L B -0.0933
58 I B 0.8370
59 E B 0.5526
60 L B 0.3773
61 C B -0.0340
62 V B -0.5319
63 D B -2.2522
64 E B -2.4022
65 A B -0.9051
69 S B -0.3237
70 P B 0.2873
71 I B 1.5049
72 Q B 0.4337
73 Y B 1.3717
74 I B 2.1439
75 D B 0.2701
76 I B 1.3480
77 G B -0.2781
78 N B -1.2686
79 Y B 0.0000
80 T B 0.2409
81 V B 1.0118
82 S B 0.9912
83 C B 0.8285
84 S B 0.3375
85 P B -0.0096
86 F B 0.0000
87 T B 0.0000
88 I B 0.0000
89 N B -0.9884
90 C B 0.0000
91 Q B -1.5516
92 E B -1.0658
93 P B -0.7427
94 K B -1.1241
95 L B 0.6592
96 G B -0.2027
97 S B 0.0000
98 L B 0.0000
99 V B 0.0000
100 V B 0.0000
101 R B -0.4912
102 C B 0.0000
103 S B 0.0000
104 F B 2.4164
105 Y B 1.0126
106 E B -1.2454
107 D B -1.5326
108 F B -0.0741
109 L B 0.5544
110 E B -0.6280
111 Y B 0.5776
112 H B -0.7481
113 D B -1.3081
114 V B 0.0000
115 R B -0.8738
116 V B 0.0000
117 V B 0.0000
118 L B 0.0000
119 D B -0.6054
120 F B 0.0000
121 I B 1.0444
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 0.3482 5.3966 View CSV PDB
4.5 0.2521 5.2214 View CSV PDB
5.0 0.1372 5.0131 View CSV PDB
5.5 0.02 4.8111 View CSV PDB
6.0 -0.0825 4.6461 View CSV PDB
6.5 -0.1578 4.5255 View CSV PDB
7.0 -0.2054 4.4392 View CSV PDB
7.5 -0.235 4.3738 View CSV PDB
8.0 -0.2528 4.3234 View CSV PDB
8.5 -0.2581 4.2894 View CSV PDB
9.0 -0.2498 4.2685 View CSV PDB