Project name: IN011-MEDI8852-IgG

Status: done

Started: 2026-07-13 09:09:12
Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCRTSQSLSSYTHWYQQKPGKAPKLLIYAASSRGSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
input PDB
Selected Chain(s) A
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 A 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                                          (00:02:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e6522a17baa2296/tmp/folded.pdb                (00:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-3.4637
Maximal score value
1.5184
Average score
-0.7917
Total score value
-166.2498
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 D A -2.4514
2 I A -1.5680
3 Q A -2.1547
4 M A 0.0000
5 T A -1.1818
6 Q A 0.0000
7 S A -0.7668
8 P A -0.5935
9 S A -1.0085
10 S A -1.0900
11 L A -0.7933
12 S A -1.0303
13 A A -1.0793
14 S A -1.0177
15 V A -0.2014
16 G A -0.9730
17 D A -2.0166
18 R A -2.4010
19 V A 0.0000
20 T A -0.6424
21 I A 0.0000
22 T A -0.8172
23 C A 0.0000
24 R A -2.7160
25 T A 0.0000
26 S A -1.7595
27 Q A -1.7446
28 S A -0.7680
29 L A 0.6327
30 S A 0.3197
31 S A 0.5643
32 Y A 1.3542
33 T A 0.0000
34 H A 0.6476
35 W A 0.0000
36 Y A 0.1942
37 Q A 0.0000
38 Q A -1.4119
39 K A -1.8832
40 P A -1.4753
41 G A -1.6694
42 K A -2.3463
43 A A -1.3442
44 P A -1.1842
45 K A -1.2730
46 L A -0.0209
47 L A 0.0000
48 I A 0.0000
49 Y A 0.7023
50 A A 0.5418
51 A A 0.0000
52 S A -0.4023
53 S A -0.5484
54 R A -1.0995
55 G A -0.6403
56 S A -0.6263
57 G A -0.7231
58 V A 0.0000
59 P A -0.6289
60 S A -0.6736
61 R A -0.7866
62 F A 0.0000
63 S A -0.6025
64 G A 0.0000
65 S A -0.6780
66 G A -1.1711
67 S A -0.9466
68 G A -0.9217
69 T A -1.5111
70 D A -1.8615
71 F A 0.0000
72 T A -0.7411
73 L A 0.0000
74 T A -0.5827
75 I A 0.0000
76 S A -1.3755
77 S A -1.2761
78 L A 0.0000
79 Q A -0.9177
80 P A -1.4780
81 E A -1.5409
82 D A 0.0000
83 F A -1.3886
84 A A 0.0000
85 T A 0.0000
86 Y A 0.0000
87 Y A 0.0341
88 C A 0.0000
89 Q A 0.3363
90 Q A 0.0000
91 S A -0.6365
92 R A -1.9167
93 T A -0.7638
94 F A 0.9077
95 G A 0.0000
96 Q A -1.1064
97 G A 0.0000
98 T A 0.0000
99 K A -2.1130
100 V A 0.0000
101 E A -1.6271
102 I A 0.0000
103 K A -1.3470
104 R A -0.7957
105 T A -0.0390
106 V A 0.3961
107 A A -0.1037
108 A A -0.2055
109 P A 0.0000
110 S A -0.0948
111 V A 0.0000
112 F A 1.2883
113 I A 1.2900
114 F A 1.5184
115 P A 0.2003
116 P A -0.6592
117 S A -1.7785
118 D A -3.2446
119 E A -3.4637
120 Q A -2.4837
121 L A -2.5455
122 K A -3.0903
123 S A -1.9515
124 G A -1.3874
125 T A -1.1405
126 A A 0.0000
127 S A 0.0537
128 V A 0.0000
129 V A 0.7554
130 C A 0.0000
131 L A 0.5678
132 L A 0.0000
133 N A -0.5471
134 N A -1.2641
135 F A 0.0000
136 Y A 0.0000
137 P A -1.7287
138 R A -3.0144
139 E A -3.2206
140 A A -2.3703
141 K A -2.5008
142 V A 0.0000
143 Q A -0.7781
144 W A 0.0000
145 K A -0.5709
146 V A 0.0000
147 D A -1.6744
148 N A -1.4354
149 A A -0.2976
150 L A 0.5380
151 Q A -0.4335
152 S A -0.7411
153 G A -1.4282
154 N A -1.8213
155 S A -1.8380
156 Q A -2.4072
157 E A -2.2415
158 S A -1.2686
159 V A -0.7094
160 T A -1.2458
161 E A -2.3568
162 Q A 0.0000
163 D A -2.3118
164 S A -2.1975
165 K A -2.5310
166 D A -1.8503
167 S A 0.0000
168 T A 0.0000
169 Y A 0.0000
170 S A -0.9960
171 L A 0.0000
172 S A -0.4381
173 S A 0.0000
174 T A -0.7087
175 L A 0.0000
176 T A -0.7134
177 L A -0.7325
178 S A -0.8990
179 K A -1.9249
180 A A -1.6102
181 D A -2.0995
182 Y A 0.0000
183 E A -2.9015
184 K A -3.1894
185 H A -2.4293
186 K A -2.3576
187 V A -1.0590
188 Y A 0.0000
189 A A -0.6744
190 C A 0.0000
191 E A -0.7300
192 V A 0.0000
193 T A -1.2487
194 H A 0.0000
195 Q A -1.7446
196 G A -0.4060
197 L A -0.2330
198 S A -0.4566
199 S A -0.4276
200 P A -0.6175
201 V A -0.0024
202 T A -0.3865
203 K A -0.3493
204 S A -0.2313
205 F A -0.4448
206 N A -1.3911
207 R A -1.9004
208 G A -1.6847
209 E A -1.9480
210 C A -0.3727
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 -0.9181 3.6201 View CSV PDB
4.5 -0.9727 3.6203 View CSV PDB
5.0 -1.0361 3.6208 View CSV PDB
5.5 -1.0968 3.6226 View CSV PDB
6.0 -1.141 3.6274 View CSV PDB
6.5 -1.1576 3.6379 View CSV PDB
7.0 -1.146 3.6549 View CSV PDB
7.5 -1.1153 3.6764 View CSV PDB
8.0 -1.0739 3.6999 View CSV PDB
8.5 -1.0244 3.724 View CSV PDB
9.0 -0.967 3.7482 View CSV PDB