Project name: 172f80175e5c795

Status: done

Started: 2025-03-20 12:29:12
Chain sequence(s) A: YIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKTTT
C: NYIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKT
B: YIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKTTT
E: NYIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKTTT
D: NYIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKTTT
F: YIKPTKVNKNENGVVIDDKTVLAGSTNYYELTWDLDQYKNDRSSADTIQKGFYYVDDYPEEALELRQDLVKITDANGNEVTGVSVDNYTSLEAAPQEIRDVLSKAGIRPKGAFQIFRADNPREFYDTYVKTGIDLKIVSPMVVKKQMGQTGGSYENQAYQIDFGNGYASNIVINNVPKINPKKDVTLTLDPADTNNVDGQTIPLNTVFNYRLIGGIIPANHSEELFEYNFYDDYDQTGDHYTGQYKVFAKVDIILKNGVIIKSGTELTQYTTAEVDTTKGAITIKFKEAFLRSVSIDSAFQAESYIQMKRIAVGTFENTYINTVNGVTYSSNTVKTTT
input PDB
Selected Chain(s) A,C,B,E,D,F
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:07)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:30)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:35)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:35)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:31:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/172f80175e5c795/tmp/folded.pdb                (00:31:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:45:56)
Show buried residues

Minimal score value
-3.718
Maximal score value
1.9713
Average score
-0.6889
Total score value
-1397.7909

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
1152 Y A 0.8434
1153 I A 0.0121
1154 K A -0.9391
1155 P A 0.0000
1156 T A -0.2961
1157 K A 0.0000
1158 V A 0.6832
1159 N A 0.0000
1160 K A -0.3088
1161 N A 0.0000
1162 E A -2.4684
1163 N A -2.1019
1164 G A -0.8612
1165 V A 0.3439
1166 V A 0.7909
1167 I A 0.0000
1168 D A -0.7927
1169 D A -1.9746
1170 K A -1.5078
1171 T A -1.1272
1172 V A 0.0000
1173 L A 0.0000
1174 A A 0.0000
1175 G A -0.4857
1176 S A -0.5944
1177 T A -0.3888
1178 N A 0.0000
1179 Y A -0.0860
1180 Y A 0.0000
1181 E A -0.2989
1182 L A 0.0000
1183 T A -0.6470
1184 W A 0.0000
1185 D A -0.9090
1186 L A 0.0000
1187 D A -1.4978
1188 Q A -1.7162
1189 Y A -1.4160
1190 K A -1.5463
1191 N A -1.6169
1192 D A -1.9100
1193 R A -2.3330
1194 S A -1.4639
1195 S A -1.3433
1196 A A -1.7423
1197 D A -2.4959
1198 T A -1.9322
1199 I A -1.9344
1200 Q A -2.6526
1201 K A -2.5606
1202 G A 0.0000
1203 F A 0.0000
1204 Y A 0.0000
1205 Y A 0.0000
1206 V A 0.0000
1207 D A 0.0000
1208 D A -1.1282
1209 Y A 0.0000
1210 P A -1.4996
1211 E A -1.6414
1212 E A -2.1480
1213 A A 0.0000
1214 L A 0.0000
1215 E A -0.7459
1216 L A 0.0000
1217 R A -0.6543
1218 Q A -0.8201
1219 D A -1.1537
1220 L A -0.0979
1221 V A -0.2805
1222 K A -1.4563
1223 I A 0.0000
1224 T A -1.6878
1225 D A 0.0000
1226 A A -1.1523
1227 N A -1.4460
1228 G A -1.6110
1229 N A -1.9267
1230 E A -2.4065
1231 V A -1.1965
1232 T A -0.5492
1233 G A -0.3566
1234 V A -0.1311
1235 S A -0.1025
1236 V A 0.0305
1237 D A -0.2570
1238 N A 0.0000
1239 Y A 0.0000
1240 T A -0.9633
1241 S A -1.2351
1242 L A 0.0000
1243 E A -2.1695
1244 A A -1.5916
1245 A A 0.0000
1246 P A -1.8692
1247 Q A -2.6139
1248 E A -2.2740
1249 I A 0.0000
1250 R A -3.0075
1251 D A -2.6386
1252 V A -2.0856
1253 L A 0.0000
1254 S A -2.1769
1255 K A -2.7317
1256 A A -1.9744
1257 G A -1.7708
1258 I A 0.0000
1259 R A -2.7697
1260 P A 0.0000
1261 K A -2.3481
1262 G A -1.8272
1263 A A 0.0000
1264 F A 0.0000
1265 Q A 0.0000
1266 I A 0.0000
1267 F A 0.0000
1268 R A -0.6343
1269 A A 0.0000
1270 D A -0.6658
1271 N A -0.9631
1272 P A -1.4037
1273 R A -1.5917
1274 E A -1.0409
1275 F A 0.0000
1276 Y A 0.0000
1277 D A -1.2295
1278 T A -0.6999
1279 Y A 0.0000
1280 V A 0.0000
1281 K A -1.6085
1282 T A 0.0000
1283 G A 0.0000
1284 I A 0.0000
1285 D A -1.0824
1286 L A 0.0000
1287 K A -1.4637
1288 I A 0.0000
1289 V A -0.2061
1290 S A 0.0000
1291 P A 0.0000
1292 M A 0.0000
1293 V A 0.0631
1294 V A 0.0000
1295 K A -0.7714
1296 K A -0.5826
1297 Q A -1.0100
1298 M A 0.0000
1299 G A 0.0000
1300 Q A -1.3661
1301 T A -1.1126
1302 G A -1.2898
1303 G A -0.9677
1304 S A -0.7503
1305 Y A 0.0000
1306 E A -0.5413
1307 N A 0.0000
1308 Q A 0.2654
1309 A A 0.0000
1310 Y A -0.1950
1311 Q A 0.0000
1312 I A 0.0000
1313 D A 0.0000
1314 F A -1.1359
1315 G A 0.0000
1316 N A -1.7354
1317 G A -0.9241
1318 Y A -0.2852
1319 A A 0.0409
1320 S A 0.0000
1321 N A 0.3011
1322 I A 1.4349
1323 V A 0.0000
1324 I A 0.4690
1325 N A 0.0000
1326 N A -1.2899
1327 V A 0.0000
1328 P A -1.2089
1329 K A -2.2265
1330 I A 0.0000
1331 N A -2.0675
1332 P A 0.0000
1333 K A -1.8388
1334 K A 0.0000
1335 D A -1.5147
1336 V A 0.0000
1337 T A 0.0000
1338 L A 0.7911
1339 T A 0.0130
1340 L A -0.4546
1341 D A -1.7802
1342 P A -1.3550
1343 A A -0.9416
1344 D A -1.3547
1345 T A -1.4279
1346 N A -1.8397
1347 N A -1.9535
1348 V A -1.5704
1349 D A -2.3869
1350 G A -2.1428
1351 Q A -2.0162
1352 T A -1.0175
1353 I A 0.0000
1354 P A 0.3999
1355 L A 1.1122
1356 N A -0.1643
1357 T A 0.3750
1358 V A 0.9359
1359 F A 0.0000
1360 N A 0.0000
1361 Y A 0.0000
1362 R A 0.0000
1363 L A 0.0000
1364 I A 0.0000
1365 G A 0.0000
1366 G A 0.0000
1367 I A 0.2180
1368 I A 0.0000
1369 P A -0.4174
1370 A A -0.7940
1371 N A -1.8071
1372 H A 0.0000
1373 S A 0.0000
1374 E A -1.7013
1375 E A -2.2215
1376 L A 0.0000
1377 F A -0.2125
1378 E A -0.8330
1379 Y A 0.0000
1380 N A 0.0000
1381 F A 0.0000
1382 Y A -0.0473
1383 D A 0.0000
1384 D A -0.9370
1385 Y A 0.0000
1386 D A -1.5543
1387 Q A -1.3986
1388 T A -0.3597
1389 G A 0.0000
1390 D A 0.0000
1391 H A -0.8248
1392 Y A -0.7102
1393 T A -0.7841
1394 G A -1.1242
1395 Q A -1.6065
1396 Y A 0.0000
1397 K A -1.3699
1398 V A 0.0000
1399 F A 0.0000
1400 A A 0.0000
1401 K A -0.9386
1402 V A -0.6038
1403 D A -0.8994
1404 I A 0.0000
1405 I A 0.6235
1406 L A -0.3291
1407 K A -2.1518
1408 N A -1.4984
1409 G A -0.1566
1410 V A 1.3948
1411 I A 1.9369
1412 I A 0.4858
1413 K A -1.4099
1414 S A -1.3227
1415 G A -1.4345
1416 T A -1.0901
1417 E A -1.2569
1418 L A 0.0000
1419 T A 0.0000
1420 Q A -0.8277
1421 Y A -0.4837
1422 T A 0.0000
1423 T A -0.6498
1424 A A 0.0000
1425 E A -0.6729
1426 V A -0.3213
1427 D A 0.0000
1428 T A -0.9055
1429 T A -0.8496
1430 K A -1.5209
1431 G A 0.0000
1432 A A 0.0000
1433 I A 0.0000
1434 T A -0.3309
1435 I A 0.0000
1436 K A -1.2480
1437 F A 0.0000
1438 K A -1.6946
1439 E A -2.2857
1440 A A -1.9364
1441 F A 0.0000
1442 L A 0.0000
1443 R A -2.2003
1444 S A -1.7300
1445 V A 0.0000
1446 S A -1.6986
1447 I A -1.6424
1448 D A -2.2777
1449 S A 0.0000
1450 A A -0.3868
1451 F A 0.0000
1452 Q A -0.0522
1453 A A 0.0000
1454 E A 0.0000
1455 S A 0.0000
1456 Y A 0.0000
1457 I A 0.0000
1458 Q A -0.5359
1459 M A 0.0000
1460 K A -0.1828
1461 R A 0.0000
1462 I A 1.0439
1463 A A 1.1641
1464 V A 1.9572
1465 G A 0.8621
1466 T A -0.3171
1467 F A 0.0000
1468 E A -1.6325
1469 N A 0.0000
1470 T A 0.0000
1471 Y A 0.0000
1472 I A 0.0000
1473 N A 0.0000
1474 T A -0.3324
1475 V A 0.0000
1476 N A -0.3485
1477 G A -0.4969
1478 V A 0.0000
1479 T A -0.2737
1480 Y A 0.0000
1481 S A -0.8403
1482 S A 0.0000
1483 N A -1.5300
1484 T A -1.3100
1485 V A 0.0000
1486 K A -2.2847
1487 T A 0.0000
1488 T A -0.6144
1489 T A 0.5987
1152 Y B 0.8781
1153 I B 0.0570
1154 K B -0.6878
1155 P B 0.0000
1156 T B -0.2594
1157 K B 0.0000
1158 V B 0.6089
1159 N B 0.0000
1160 K B -0.2099
1161 N B -1.1696
1162 E B -2.4056
1163 N B -2.0089
1164 G B -0.8569
1165 V B 0.6185
1166 V B 0.9992
1167 I B 0.0000
1168 D B -0.6750
1169 D B -2.0551
1170 K B -1.2880
1171 T B 0.0000
1172 V B 0.0000
1173 L B 0.0000
1174 A B 0.0000
1175 G B -0.4881
1176 S B -0.4979
1177 T B -0.4389
1178 N B 0.0000
1179 Y B -0.0822
1180 Y B 0.0000
1181 E B -0.3703
1182 L B 0.0000
1183 T B -0.5107
1184 W B 0.0000
1185 D B -0.7256
1186 L B 0.0000
1187 D B -1.7091
1188 Q B -2.0598
1189 Y B -2.2635
1190 K B -3.3254
1191 N B -3.3382
1192 D B -3.0503
1193 R B -2.9090
1194 S B -1.5981
1195 S B -1.3979
1196 A B -1.8912
1197 D B -2.6665
1198 T B -2.0353
1199 I B -2.3474
1200 Q B -2.8458
1201 K B -2.6914
1202 G B 0.0000
1203 F B 0.0000
1204 Y B 0.0000
1205 Y B 0.0000
1206 V B 0.0000
1207 D B 0.0000
1208 D B -1.1795
1209 Y B 0.0000
1210 P B -1.5571
1211 E B -1.6141
1212 E B -2.0529
1213 A B 0.0000
1214 L B 0.0000
1215 E B -0.6925
1216 L B -0.4625
1217 R B -0.9593
1218 Q B -1.1602
1219 D B -1.8173
1220 L B -0.3526
1221 V B -0.6200
1222 K B -1.8164
1223 I B -1.1207
1224 T B -1.7398
1225 D B 0.0000
1226 A B -1.1795
1227 N B -2.0111
1228 G B -1.7384
1229 N B -2.0707
1230 E B -2.4954
1231 V B -1.1797
1232 T B -0.5123
1233 G B -0.4065
1234 V B -0.0950
1235 S B -0.0862
1236 V B 0.0221
1237 D B -0.2410
1238 N B 0.0000
1239 Y B 0.0000
1240 T B -1.0503
1241 S B -1.2209
1242 L B -1.6517
1243 E B -2.2295
1244 A B -1.5427
1245 A B 0.0000
1246 P B -1.7214
1247 Q B -2.5677
1248 E B -2.3093
1249 I B 0.0000
1250 R B -2.9224
1251 D B -3.0520
1252 V B 0.0000
1253 L B 0.0000
1254 S B -2.4343
1255 K B -2.7107
1256 A B -2.0742
1257 G B -1.8511
1258 I B 0.0000
1259 R B -2.5198
1260 P B 0.0000
1261 K B -2.3197
1262 G B -1.7788
1263 A B 0.0000
1264 F B 0.0000
1265 Q B 0.0000
1266 I B 0.0000
1267 F B 0.0000
1268 R B -0.5839
1269 A B 0.0000
1270 D B -0.9142
1271 N B -1.3238
1272 P B -1.9990
1273 R B -2.9342
1274 E B -2.0824
1275 F B 0.0000
1276 Y B 0.0000
1277 D B -2.6352
1278 T B -1.1624
1279 Y B 0.0000
1280 V B 0.0000
1281 K B -2.7967
1282 T B -1.8055
1283 G B -1.8507
1284 I B -0.6539
1285 D B -0.7999
1286 L B 0.0000
1287 K B -1.4102
1288 I B 0.0000
1289 V B -0.2249
1290 S B 0.0000
1291 P B 0.0000
1292 M B 0.0000
1293 V B 0.0336
1294 V B 0.0000
1295 K B 0.0000
1296 K B -0.8700
1297 Q B -1.2055
1298 M B -1.3133
1299 G B 0.0000
1300 Q B -2.2175
1301 T B -1.4897
1302 G B -1.6565
1303 G B -1.0333
1304 S B -0.9167
1305 Y B 0.0000
1306 E B -1.2593
1307 N B 0.0000
1308 Q B -0.0083
1309 A B 0.0000
1310 Y B -0.0660
1311 Q B 0.0000
1312 I B 0.0000
1313 D B 0.0000
1314 F B -1.2146
1315 G B -1.7461
1316 N B -1.7923
1317 G B -1.0329
1318 Y B -0.3174
1319 A B 0.0083
1320 S B 0.0000
1321 N B 0.2728
1322 I B 1.0563
1323 V B 0.0000
1324 I B -0.0946
1325 N B 0.0000
1326 N B -1.4208
1327 V B 0.0000
1328 P B -1.1676
1329 K B -2.3225
1330 I B 0.0000
1331 N B -2.0642
1332 P B 0.0000
1333 K B -1.8122
1334 K B 0.0000
1335 D B -1.3534
1336 V B 0.0000
1337 T B 0.0000
1338 L B 0.6508
1339 T B -0.1056
1340 L B -0.2732
1341 D B -1.3865
1342 P B -1.1912
1343 A B -0.9567
1344 D B -1.5259
1345 T B -1.4995
1346 N B -1.9405
1347 N B -1.7038
1348 V B -1.1462
1349 D B -1.8439
1350 G B -1.8702
1351 Q B -1.8363
1352 T B -0.8995
1353 I B 0.0000
1354 P B 0.4484
1355 L B 1.1135
1356 N B -0.1545
1357 T B 0.3897
1358 V B 0.9497
1359 F B 0.0000
1360 N B 0.0000
1361 Y B 0.0000
1362 R B 0.0000
1363 L B 0.0000
1364 I B 0.0000
1365 G B 0.0000
1366 G B 0.0000
1367 I B 1.0278
1368 I B 0.0000
1369 P B -0.0952
1370 A B -0.5259
1371 N B -1.3443
1372 H B 0.0000
1373 S B 0.0000
1374 E B -0.9309
1375 E B -1.0089
1376 L B 0.0000
1377 F B -0.2746
1378 E B -0.8351
1379 Y B 0.0000
1380 N B 0.0000
1381 F B 0.0000
1382 Y B 0.0812
1383 D B 0.0000
1384 D B 0.0000
1385 Y B 0.0000
1386 D B -1.1167
1387 Q B -1.1489
1388 T B -0.2851
1389 G B 0.0000
1390 D B 0.0000
1391 H B -0.9176
1392 Y B -0.6852
1393 T B -0.7264
1394 G B -0.9570
1395 Q B -1.3305
1396 Y B 0.0000
1397 K B -1.1680
1398 V B 0.0000
1399 F B 0.0000
1400 A B 0.0000
1401 K B -1.1251
1402 V B -0.9383
1403 D B -1.8584
1404 I B 0.0000
1405 I B 0.1068
1406 L B 0.0000
1407 K B -2.1377
1408 N B -1.6911
1409 G B -0.4850
1410 V B 0.9922
1411 I B 0.9684
1412 I B -0.2202
1413 K B -1.9228
1414 S B -1.7488
1415 G B -1.4567
1416 T B -1.2135
1417 E B -1.1033
1418 L B 0.0000
1419 T B 0.0000
1420 Q B -1.0326
1421 Y B -0.5355
1422 T B 0.0000
1423 T B -0.7033
1424 A B 0.0000
1425 E B -0.7316
1426 V B -0.2989
1427 D B -0.5414
1428 T B -0.8994
1429 T B -0.6367
1430 K B -1.0451
1431 G B 0.0000
1432 A B 0.0000
1433 I B 0.0000
1434 T B -0.3046
1435 I B 0.0000
1436 K B -1.2584
1437 F B 0.0000
1438 K B -1.7641
1439 E B -2.1251
1440 A B -1.8880
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1229 N E -2.6842
1230 E E -2.8316
1231 V E -1.2719
1232 T E -0.7798
1233 G E -1.2870
1234 V E -0.7505
1235 S E -0.7048
1236 V E -0.5773
1237 D E -1.4835
1238 N E -1.1735
1239 Y E -0.7232
1240 T E -0.5617
1241 S E -0.9737
1242 L E -1.6174
1243 E E -2.0308
1244 A E -1.0902
1245 A E 0.0000
1246 P E -1.7088
1247 Q E -2.7072
1248 E E -2.5715
1249 I E 0.0000
1250 R E -3.1503
1251 D E -3.4364
1252 V E 0.0000
1253 L E 0.0000
1254 S E -2.4883
1255 K E -2.8261
1256 A E -2.1171
1257 G E -1.9303
1258 I E 0.0000
1259 R E -2.5471
1260 P E 0.0000
1261 K E -2.4039
1262 G E -1.9359
1263 A E 0.0000
1264 F E 0.0000
1265 Q E 0.0000
1266 I E 0.0000
1267 F E 0.0000
1268 R E -1.2311
1269 A E 0.0000
1270 D E -2.7086
1271 N E -2.8387
1272 P E -2.7595
1273 R E -3.2468
1274 E E -3.3120
1275 F E 0.0000
1276 Y E 0.0000
1277 D E -1.8873
1278 T E -1.2242
1279 Y E 0.0000
1280 V E 0.0000
1281 K E -2.7917
1282 T E -1.6527
1283 G E -1.7372
1284 I E -0.9437
1285 D E -1.1461
1286 L E 0.0000
1287 K E -1.1411
1288 I E 0.0000
1289 V E 0.1573
1290 S E 0.0000
1291 P E 0.0000
1292 M E 0.0000
1293 V E -0.7296
1294 V E 0.0000
1295 K E -2.1447
1296 K E -2.0439
1297 Q E -2.6596
1298 M E 0.0000
1299 G E 0.0000
1300 Q E -2.7061
1301 T E -1.7910
1302 G E -1.8239
1303 G E -1.1506
1304 S E -0.9871
1305 Y E 0.0000
1306 E E -1.4851
1307 N E 0.0000
1308 Q E -0.1718
1309 A E 0.0000
1310 Y E -0.1786
1311 Q E 0.0000
1312 I E 0.0000
1313 D E 0.0000
1314 F E -0.9374
1315 G E -1.6584
1316 N E -1.6146
1317 G E -1.0230
1318 Y E -0.5041
1319 A E -0.1477
1320 S E 0.0000
1321 N E -0.1935
1322 I E 0.5879
1323 V E 0.0000
1324 I E -0.4424
1325 N E 0.0000
1326 N E -1.4740
1327 V E 0.0000
1328 P E -1.0876
1329 K E -2.2816
1330 I E 0.0000
1331 N E -1.9887
1332 P E 0.0000
1333 K E -1.7110
1334 K E 0.0000
1335 D E 0.0000
1336 V E 0.0000
1337 T E 0.0000
1338 L E 0.7714
1339 T E -0.0601
1340 L E -0.4688
1341 D E -1.6197
1342 P E -1.3322
1343 A E -0.8944
1344 D E -1.1964
1345 T E -1.3559
1346 N E -1.8889
1347 N E -1.7950
1348 V E -1.2316
1349 D E -2.1680
1350 G E -2.1092
1351 Q E -1.9493
1352 T E -0.9728
1353 I E 0.0000
1354 P E 0.3631
1355 L E 0.9003
1356 N E -0.2829
1357 T E 0.2929
1358 V E 0.8703
1359 F E 0.0000
1360 N E 0.1571
1361 Y E 0.0000
1362 R E 0.0000
1363 L E 0.0000
1364 I E 0.0000
1365 G E 0.0000
1366 G E 0.0000
1367 I E 1.1717
1368 I E 0.0000
1369 P E -0.1081
1370 A E -0.6629
1371 N E -1.8428
1372 H E 0.0000
1373 S E 0.0000
1374 E E -1.5702
1375 E E -1.6337
1376 L E 0.0000
1377 F E -0.8013
1378 E E -1.1896
1379 Y E 0.0000
1380 N E -0.5499
1381 F E 0.0000
1382 Y E 0.1038
1383 D E 0.0000
1384 D E -1.3684
1385 Y E 0.0000
1386 D E -1.7692
1387 Q E -1.4867
1388 T E -0.3750
1389 G E 0.0000
1390 D E 0.0000
1391 H E -1.0364
1392 Y E -0.6678
1393 T E -0.7770
1394 G E -0.9773
1395 Q E -1.5889
1396 Y E -0.9429
1397 K E -1.2212
1398 V E 0.0000
1399 F E 0.0000
1400 A E 0.0000
1401 K E -1.1640
1402 V E -0.7118
1403 D E -1.1391
1404 I E 0.0000
1405 I E 0.6391
1406 L E -0.3348
1407 K E -2.1669
1408 N E -1.4705
1409 G E -0.1243
1410 V E 1.4321
1411 I E 1.9368
1412 I E 0.4315
1413 K E -1.5537
1414 S E -1.5289
1415 G E -1.5541
1416 T E -1.1874
1417 E E -1.2506
1418 L E 0.0000
1419 T E -0.9312
1420 Q E -1.3383
1421 Y E -0.8880
1422 T E 0.0000
1423 T E -0.9235
1424 A E -0.9948
1425 E E -1.5325
1426 V E -0.5020
1427 D E -1.1921
1428 T E -0.9269
1429 T E -1.0297
1430 K E -2.1447
1431 G E 0.0000
1432 A E 0.0000
1433 I E 0.0000
1434 T E -0.6193
1435 I E 0.0000
1436 K E -1.5973
1437 F E 0.0000
1438 K E -2.3923
1439 E E -2.6190
1440 A E -1.5975
1441 F E 0.0000
1442 L E 0.0000
1443 R E -2.5869
1444 S E -1.5640
1445 V E 0.0000
1446 S E -1.6398
1447 I E -1.4879
1448 D E -2.2085
1449 S E 0.0000
1450 A E -0.2442
1451 F E 0.0000
1452 Q E 0.0000
1453 A E 0.0000
1454 E E 0.0000
1455 S E 0.0000
1456 Y E 0.0000
1457 I E 0.0000
1458 Q E -0.6630
1459 M E 0.0000
1460 K E -0.4786
1461 R E 0.0000
1462 I E 0.4749
1463 A E 0.8800
1464 V E 1.8377
1465 G E 0.8026
1466 T E -0.4619
1467 F E 0.0000
1468 E E -2.2331
1469 N E 0.0000
1470 T E -1.0104
1471 Y E 0.0000
1472 I E 0.1040
1473 N E 0.0000
1474 T E -0.2401
1475 V E 0.0000
1476 N E -0.4719
1477 G E -0.6710
1478 V E 0.0000
1479 T E -0.3480
1480 Y E 0.0000
1481 S E -0.7340
1482 S E 0.0000
1483 N E -1.3238
1484 T E -1.3961
1485 V E 0.0000
1486 K E -2.5284
1487 T E 0.0000
1488 T E -0.6151
1489 T E 0.5506
1152 Y F 0.3889
1153 I F 0.0000
1154 K F -1.1597
1155 P F 0.0000
1156 T F -0.4607
1157 K F 0.0000
1158 V F 0.5248
1159 N F 0.0000
1160 K F -0.1366
1161 N F 0.0000
1162 E F -2.2879
1163 N F -1.8149
1164 G F -0.6196
1165 V F 0.7344
1166 V F 1.0461
1167 I F 0.0000
1168 D F -0.9266
1169 D F -2.1035
1170 K F -1.4833
1171 T F 0.0000
1172 V F 0.0000
1173 L F 0.0000
1174 A F 0.0000
1175 G F -1.1450
1176 S F -0.6258
1177 T F -0.6675
1178 N F 0.0000
1179 Y F -0.1074
1180 Y F 0.0000
1181 E F -0.2935
1182 L F 0.0000
1183 T F -0.6336
1184 W F 0.0000
1185 D F -0.8826
1186 L F 0.0000
1187 D F -1.0332
1188 Q F -0.9412
1189 Y F 0.0000
1190 K F -1.1144
1191 N F -1.2549
1192 D F -1.1671
1193 R F -1.4329
1194 S F -0.9685
1195 S F -1.0963
1196 A F -1.8391
1197 D F -2.5931
1198 T F 0.0000
1199 I F 0.0000
1200 Q F -3.0805
1201 K F -2.7282
1202 G F 0.0000
1203 F F 0.0000
1204 Y F 0.0000
1205 Y F 0.0000
1206 V F 0.0000
1207 D F 0.0000
1208 D F -1.2635
1209 Y F 0.0000
1210 P F -2.1359
1211 E F -2.5936
1212 E F -2.7258
1213 A F 0.0000
1214 L F 0.0000
1215 E F -2.6921
1216 L F 0.0000
1217 R F -2.1897
1218 Q F -2.8718
1219 D F -2.5242
1220 L F -1.1428
1221 V F -1.1120
1222 K F -2.0592
1223 I F -1.4748
1224 T F -2.3286
1225 D F -2.0515
1226 A F -1.7920
1227 N F -2.5168
1228 G F -2.5467
1229 N F -3.1487
1230 E F -3.1302
1231 V F 0.0000
1232 T F -0.9814
1233 G F -1.5627
1234 V F -0.7951
1235 S F -0.6954
1236 V F -0.7950
1237 D F -1.7792
1238 N F -1.4380
1239 Y F -0.8890
1240 T F -0.7759
1241 S F -0.9881
1242 L F -1.5230
1243 E F -1.9703
1244 A F -1.0741
1245 A F 0.0000
1246 P F -1.6516
1247 Q F -2.5349
1248 E F -2.3849
1249 I F 0.0000
1250 R F -2.5818
1251 D F -2.5752
1252 V F -1.9145
1253 L F 0.0000
1254 S F -2.2087
1255 K F -2.2717
1256 A F -1.5341
1257 G F -1.6148
1258 I F 0.0000
1259 R F -2.5045
1260 P F 0.0000
1261 K F -2.4297
1262 G F -1.9868
1263 A F 0.0000
1264 F F 0.0000
1265 Q F 0.0000
1266 I F 0.0000
1267 F F 0.0000
1268 R F -1.1664
1269 A F 0.0000
1270 D F -2.7657
1271 N F -3.0661
1272 P F -3.0330
1273 R F -3.7104
1274 E F -3.4014
1275 F F 0.0000
1276 Y F 0.0000
1277 D F -1.8593
1278 T F -1.1205
1279 Y F 0.0000
1280 V F 0.0000
1281 K F -1.1846
1282 T F 0.0000
1283 G F 0.0000
1284 I F 0.0000
1285 D F -1.1772
1286 L F 0.0000
1287 K F -1.6170
1288 I F 0.0000
1289 V F -0.4951
1290 S F 0.0000
1291 P F 0.0000
1292 M F 0.0000
1293 V F -0.7983
1294 V F 0.0000
1295 K F -2.3944
1296 K F -2.6017
1297 Q F -2.5476
1298 M F 0.0000
1299 G F 0.0000
1300 Q F -2.7273
1301 T F -1.7869
1302 G F -1.8327
1303 G F -1.0343
1304 S F -0.9379
1305 Y F 0.0000
1306 E F -1.3173
1307 N F 0.0000
1308 Q F -0.1424
1309 A F 0.0000
1310 Y F -0.1824
1311 Q F 0.0000
1312 I F 0.0000
1313 D F 0.0000
1314 F F -0.9460
1315 G F -1.2034
1316 N F 0.0000
1317 G F -0.3274
1318 Y F 0.0000
1319 A F -0.2332
1320 S F 0.0000
1321 N F -0.0826
1322 I F 0.7256
1323 V F 0.0000
1324 I F -0.2208
1325 N F 0.0000
1326 N F -1.4500
1327 V F 0.0000
1328 P F 0.0000
1329 K F -2.2252
1330 I F 0.0000
1331 N F -1.9935
1332 P F 0.0000
1333 K F -1.5676
1334 K F 0.0000
1335 D F 0.0000
1336 V F 0.0000
1337 T F 0.0000
1338 L F 0.7236
1339 T F -0.1061
1340 L F -0.3840
1341 D F -1.7899
1342 P F -1.3433
1343 A F -0.9735
1344 D F -1.3511
1345 T F -1.2811
1346 N F -1.7835
1347 N F -1.4063
1348 V F -0.9911
1349 D F -1.7574
1350 G F -1.8687
1351 Q F -1.8013
1352 T F -0.9252
1353 I F 0.0000
1354 P F 0.2988
1355 L F 0.9682
1356 N F -0.3098
1357 T F 0.1495
1358 V F 0.5330
1359 F F 0.0000
1360 N F 0.0000
1361 Y F 0.0000
1362 R F 0.0000
1363 L F 0.0000
1364 I F -0.3094
1365 G F 0.0000
1366 G F 0.0000
1367 I F 1.0627
1368 I F 0.0000
1369 P F -0.1611
1370 A F -0.6410
1371 N F -1.5179
1372 H F 0.0000
1373 S F 0.0000
1374 E F -0.9594
1375 E F -1.1585
1376 L F 0.0000
1377 F F -0.3927
1378 E F -0.9701
1379 Y F 0.0000
1380 N F -0.3457
1381 F F 0.0000
1382 Y F 0.0196
1383 D F 0.0000
1384 D F -1.7133
1385 Y F 0.0000
1386 D F -2.0670
1387 Q F -1.7534
1388 T F -0.4255
1389 G F 0.0000
1390 D F 0.0000
1391 H F -1.1382
1392 Y F -0.7356
1393 T F -0.7215
1394 G F -0.7551
1395 Q F -1.1018
1396 Y F -0.6047
1397 K F -0.8165
1398 V F 0.0000
1399 F F 0.0000
1400 A F 0.0000
1401 K F -0.9002
1402 V F -0.4844
1403 D F -0.9039
1404 I F 0.0000
1405 I F 0.4225
1406 L F 0.0000
1407 K F -2.2596
1408 N F -1.6470
1409 G F -0.4114
1410 V F 1.0780
1411 I F 1.2810
1412 I F 0.0000
1413 K F -1.5810
1414 S F -1.4087
1415 G F -1.4111
1416 T F -1.1213
1417 E F -1.1171
1418 L F 0.0000
1419 T F -0.8014
1420 Q F -1.2842
1421 Y F -0.8625
1422 T F 0.0000
1423 T F -0.8493
1424 A F -0.9190
1425 E F -1.4970
1426 V F -0.4713
1427 D F -1.4621
1428 T F -1.1115
1429 T F -1.0422
1430 K F -2.0984
1431 G F 0.0000
1432 A F 0.0000
1433 I F 0.0000
1434 T F -0.6508
1435 I F 0.0000
1436 K F -1.4648
1437 F F 0.0000
1438 K F -2.2132
1439 E F -2.4558
1440 A F -1.4298
1441 F F 0.0000
1442 L F 0.0000
1443 R F -2.1953
1444 S F -1.5325
1445 V F 0.0000
1446 S F -1.4501
1447 I F -1.1235
1448 D F -1.9060
1449 S F 0.0000
1450 A F -0.0741
1451 F F 0.0000
1452 Q F 0.0000
1453 A F 0.0000
1454 E F 0.0000
1455 S F 0.0000
1456 Y F 0.0000
1457 I F 0.0000
1458 Q F -0.4843
1459 M F 0.0000
1460 K F -0.6488
1461 R F 0.0000
1462 I F 1.0217
1463 A F 1.1321
1464 V F 1.9644
1465 G F 0.8625
1466 T F -0.4568
1467 F F 0.0000
1468 E F -2.3565
1469 N F 0.0000
1470 T F -1.0560
1471 Y F 0.0000
1472 I F 0.2687
1473 N F 0.0000
1474 T F -0.1877
1475 V F 0.0000
1476 N F -0.3215
1477 G F -0.6966
1478 V F 0.0000
1479 T F -0.4248
1480 Y F 0.0000
1481 S F -0.6588
1482 S F 0.0000
1483 N F -1.3534
1484 T F -1.3694
1485 V F 0.0000
1486 K F -2.3495
1487 T F 0.0000
1488 T F -0.6416
1489 T F 0.5248
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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 -0.5208 2.8811 View CSV PDB
4.5 -0.5801 2.8811 View CSV PDB
5.0 -0.6504 2.8811 View CSV PDB
5.5 -0.7195 2.8811 View CSV PDB
6.0 -0.7744 2.8811 View CSV PDB
6.5 -0.8049 2.8811 View CSV PDB
7.0 -0.8106 2.8811 View CSV PDB
7.5 -0.7996 2.8811 View CSV PDB
8.0 -0.7788 2.8811 View CSV PDB
8.5 -0.7496 2.994 View CSV PDB
9.0 -0.7112 3.1661 View CSV PDB