| Chain sequence(s) | GSHMLEMGDNLLQRIRLVVPSALQCCDGDLPIFDPQRPPARCVFQFNGEDNVSEAFPVEYIMRLMANWAQVDCDPYIKIQNTGVSVLFQGFFFRPTNAPVAEVSIDSNNVILSSTLSTGINLSALESIKRGGGIDRRPLQALMWVNCFVRMPYVQLSFRFMGPEDPSRTIKLMARATDAYMSVYRHYFNYIARSPPEELATVRGLIVPIIKTTPVTLPFNLGQTVADNCLSLSGMGYHLGLGGYCPTCTATDRAALILAYVQQLNNIYEYRVFLASILALSDRASAEPLLSSVLAQPELFFMYHIMREGGMRDIRVLFYRDGDAGGFMMYVIFPGKSVHLHYRLIDHIQAACRGYKIVAHVWQTTFLLSVCRNTVVPSIGTSDVYCKMCDLNFDGELLLEYKRLYALFDDFVPPRGDNLLQRIRLVVPSALQCCDPQRPPARCVFQFNGEDNVSEAFPVEYIMRLMANWAYIKIQNTGVSVLFQGFFFRPTNAPVAEVSIDSNNVILSSTLSTGINLSALESIKRGGGIDRRPLQALMWVNCFVRMPYVQLSFRFMGPEDPSRTIKLMARATDAYMYRHYFNYIARSPPEELATVRGLIVPIIKTTPVTLPFNLGQTVADNCLSLSGMGYHLGLGGYCPTCTASGEPRLCRTDRAALILAYVQQLNNIYEYRVFLASILALSDRANASAEPLLSSVLAQPELFFMYHIMREGGMRDIRVLFYRDGDAGGFMMYVIFPGKSVHLHYRLIDHIQAACRGYKIVAHVWQTTFLLSVCRNPEQQVVPSIGTSDVYCKMCDLNFDGELLLEYKRLYALFDDFVPPR input PDB |
| Selected Chain(s) | A,C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:34)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c8ae7405e3be2e/tmp/folded.pdb (00:17:34)
[INFO] Main: Simulation completed successfully. (00:31:25)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 9 | G | A | -0.8716 | |
| 10 | S | A | -0.7711 | |
| 11 | H | A | -1.5881 | |
| 12 | M | A | -0.4845 | |
| 13 | L | A | -0.3328 | |
| 14 | E | A | -2.3349 | |
| 15 | M | A | -1.3303 | |
| 16 | G | A | 0.0000 | |
| 17 | D | A | -2.8263 | |
| 18 | N | A | -2.8472 | |
| 19 | L | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | Q | A | -2.3975 | |
| 22 | R | A | -1.4637 | |
| 23 | I | A | 0.0000 | |
| 24 | R | A | -1.0838 | |
| 25 | L | A | -0.3580 | |
| 26 | V | A | 0.0000 | |
| 27 | V | A | 0.0000 | |
| 28 | P | A | -0.4579 | |
| 29 | S | A | -0.5302 | |
| 30 | A | A | -0.6132 | |
| 31 | L | A | 0.0000 | |
| 32 | Q | A | -0.8967 | |
| 33 | C | A | -0.1471 | |
| 34 | C | A | 0.1248 | |
| 35 | D | A | -0.7379 | |
| 36 | G | A | -1.2828 | |
| 37 | D | A | -1.9597 | |
| 38 | L | A | -0.6900 | |
| 39 | P | A | 0.4368 | |
| 40 | I | A | 1.7278 | |
| 41 | F | A | 0.0000 | |
| 42 | D | A | -0.9332 | |
| 43 | P | A | 0.0000 | |
| 44 | Q | A | -2.6665 | |
| 45 | R | A | -2.8354 | |
| 46 | P | A | -1.4755 | |
| 47 | P | A | -0.6939 | |
| 48 | A | A | -0.8074 | |
| 49 | R | A | -1.3039 | |
| 50 | C | A | -0.7403 | |
| 51 | V | A | 0.0000 | |
| 52 | F | A | 0.0000 | |
| 53 | Q | A | -0.4537 | |
| 54 | F | A | 0.0000 | |
| 55 | N | A | -0.5892 | |
| 56 | G | A | 0.0000 | |
| 57 | E | A | -2.1008 | |
| 58 | D | A | -2.4125 | |
| 59 | N | A | -2.4790 | |
| 60 | V | A | -1.5790 | |
| 61 | S | A | -1.1333 | |
| 62 | E | A | -0.7436 | |
| 63 | A | A | -0.2143 | |
| 64 | F | A | 0.0000 | |
| 65 | P | A | 0.0000 | |
| 66 | V | A | 0.0000 | |
| 67 | E | A | 0.0000 | |
| 68 | Y | A | 0.0000 | |
| 69 | I | A | 0.0000 | |
| 70 | M | A | 0.0000 | |
| 71 | R | A | -0.5180 | |
| 72 | L | A | 0.0000 | |
| 73 | M | A | 0.0000 | |
| 74 | A | A | -0.8810 | |
| 75 | N | A | -1.2745 | |
| 76 | W | A | 0.0000 | |
| 77 | A | A | 0.0000 | |
| 78 | Q | A | -2.0653 | |
| 79 | V | A | -1.4849 | |
| 80 | D | A | -2.0662 | |
| 81 | C | A | -0.9814 | |
| 82 | D | A | -0.8421 | |
| 83 | P | A | 0.0000 | |
| 84 | Y | A | 0.0000 | |
| 85 | I | A | 0.0000 | |
| 86 | K | A | -0.4263 | |
| 87 | I | A | 0.0000 | |
| 88 | Q | A | -0.0646 | |
| 89 | N | A | 0.0000 | |
| 90 | T | A | 0.5462 | |
| 91 | G | A | 0.7209 | |
| 92 | V | A | 1.0233 | |
| 93 | S | A | 0.0000 | |
| 94 | V | A | 0.0000 | |
| 95 | L | A | -0.1217 | |
| 96 | F | A | 0.0000 | |
| 97 | Q | A | -0.4978 | |
| 98 | G | A | 0.0000 | |
| 99 | F | A | 0.0000 | |
| 100 | F | A | 0.0000 | |
| 101 | F | A | -0.2809 | |
| 102 | R | A | -0.9897 | |
| 103 | P | A | -0.9765 | |
| 104 | T | A | -0.8714 | |
| 105 | N | A | -1.4045 | |
| 106 | A | A | -0.8021 | |
| 107 | P | A | -0.2995 | |
| 108 | V | A | 0.0558 | |
| 109 | A | A | -0.4896 | |
| 110 | E | A | -1.5824 | |
| 111 | V | A | -0.9712 | |
| 112 | S | A | -1.0579 | |
| 113 | I | A | -0.7998 | |
| 114 | D | A | -1.8451 | |
| 115 | S | A | -1.4774 | |
| 116 | N | A | -1.1043 | |
| 117 | N | A | -0.7911 | |
| 118 | V | A | -0.0726 | |
| 119 | I | A | 0.6764 | |
| 120 | L | A | 0.0000 | |
| 121 | S | A | 0.6362 | |
| 122 | S | A | 0.6841 | |
| 123 | T | A | 0.6828 | |
| 124 | L | A | 1.2905 | |
| 125 | S | A | 0.5817 | |
| 126 | T | A | 0.0000 | |
| 127 | G | A | 0.0000 | |
| 128 | I | A | 0.0000 | |
| 129 | N | A | 0.0000 | |
| 130 | L | A | -0.2778 | |
| 131 | S | A | -0.4019 | |
| 132 | A | A | -0.5218 | |
| 133 | L | A | 0.0000 | |
| 134 | E | A | -1.4003 | |
| 135 | S | A | -1.0549 | |
| 136 | I | A | -1.0035 | |
| 137 | K | A | 0.0000 | |
| 138 | R | A | -2.8625 | |
| 139 | G | A | -1.6556 | |
| 140 | G | A | -1.5341 | |
| 141 | G | A | -1.7496 | |
| 142 | I | A | 0.0000 | |
| 143 | D | A | -2.4696 | |
| 144 | R | A | -3.5547 | |
| 145 | R | A | -2.6707 | |
| 146 | P | A | -1.3623 | |
| 147 | L | A | 0.0000 | |
| 148 | Q | A | 0.0000 | |
| 149 | A | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | M | A | 0.0000 | |
| 152 | W | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | N | A | -0.4639 | |
| 155 | C | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | R | A | -1.0610 | |
| 159 | M | A | -0.3508 | |
| 160 | P | A | 0.1588 | |
| 161 | Y | A | 0.7803 | |
| 162 | V | A | 0.0000 | |
| 163 | Q | A | 0.0207 | |
| 164 | L | A | 0.0000 | |
| 165 | S | A | 0.0000 | |
| 166 | F | A | 0.0000 | |
| 167 | R | A | 0.0000 | |
| 168 | F | A | 0.0000 | |
| 169 | M | A | 0.7847 | |
| 170 | G | A | 0.0000 | |
| 171 | P | A | -0.8733 | |
| 172 | E | A | -1.9808 | |
| 173 | D | A | -1.8976 | |
| 174 | P | A | -1.5295 | |
| 175 | S | A | -1.5896 | |
| 176 | R | A | -2.6362 | |
| 177 | T | A | 0.0000 | |
| 178 | I | A | -1.0633 | |
| 179 | K | A | -2.3629 | |
| 180 | L | A | 0.0000 | |
| 181 | M | A | 0.0000 | |
| 182 | A | A | -1.8551 | |
| 183 | R | A | -2.5628 | |
| 184 | A | A | 0.0000 | |
| 185 | T | A | -1.2143 | |
| 186 | D | A | -1.8348 | |
| 187 | A | A | -0.7341 | |
| 188 | Y | A | 0.1072 | |
| 189 | M | A | 0.5599 | |
| 1081 | S | A | -0.2122 | |
| 1082 | V | A | 0.1726 | |
| 1083 | Y | A | 0.0000 | |
| 1084 | R | A | -1.5363 | |
| 1085 | H | A | -0.9697 | |
| 1086 | Y | A | 0.0000 | |
| 1087 | F | A | 0.0000 | |
| 1088 | N | A | -1.6713 | |
| 1089 | Y | A | -1.5393 | |
| 1090 | I | A | 0.0000 | |
| 1091 | A | A | -1.5654 | |
| 1092 | R | A | -2.2210 | |
| 1093 | S | A | -1.4291 | |
| 1094 | P | A | -1.0436 | |
| 1095 | P | A | -0.8042 | |
| 1096 | E | A | -1.2066 | |
| 1097 | E | A | 0.0000 | |
| 1098 | L | A | -0.1221 | |
| 1099 | A | A | -0.3916 | |
| 1100 | T | A | -0.5681 | |
| 1101 | V | A | 0.0000 | |
| 1102 | R | A | -0.4168 | |
| 1103 | G | A | -0.3675 | |
| 1104 | L | A | 0.0000 | |
| 1105 | I | A | 0.9978 | |
| 1106 | V | A | 0.8342 | |
| 1107 | P | A | 0.0000 | |
| 1108 | I | A | 1.1619 | |
| 1109 | I | A | 0.3581 | |
| 1110 | K | A | -0.3194 | |
| 1111 | T | A | -0.4503 | |
| 1112 | T | A | 0.0000 | |
| 1113 | P | A | -0.5915 | |
| 1114 | V | A | -0.2670 | |
| 1115 | T | A | 0.0228 | |
| 1116 | L | A | 0.2049 | |
| 1117 | P | A | -0.3362 | |
| 1118 | F | A | 0.0000 | |
| 1119 | N | A | -1.1509 | |
| 1120 | L | A | 0.0000 | |
| 1121 | G | A | -1.2705 | |
| 1122 | Q | A | -1.2618 | |
| 1123 | T | A | 0.0000 | |
| 1124 | V | A | 0.0000 | |
| 1125 | A | A | -1.0587 | |
| 1126 | D | A | -0.8477 | |
| 1127 | N | A | 0.0000 | |
| 1128 | C | A | 0.0000 | |
| 1129 | L | A | 0.0000 | |
| 1130 | S | A | -0.0758 | |
| 1131 | L | A | 0.0000 | |
| 1132 | S | A | -0.4421 | |
| 1133 | G | A | -0.3424 | |
| 1134 | M | A | 0.7815 | |
| 1135 | G | A | 0.3393 | |
| 1136 | Y | A | 0.3691 | |
| 1137 | H | A | -0.2852 | |
| 1138 | L | A | 0.0000 | |
| 1139 | G | A | -0.2828 | |
| 1140 | L | A | 0.0000 | |
| 1141 | G | A | 0.0000 | |
| 1142 | G | A | -0.1784 | |
| 1143 | Y | A | 0.4898 | |
| 1144 | C | A | 0.0608 | |
| 1145 | P | A | -0.0807 | |
| 1146 | T | A | -0.1610 | |
| 1147 | C | A | 0.0000 | |
| 1148 | T | A | -0.0680 | |
| 1149 | A | A | -0.0586 | |
| 1158 | T | A | -1.2562 | |
| 1159 | D | A | -2.0108 | |
| 1160 | R | A | -0.9991 | |
| 1161 | A | A | -0.2512 | |
| 1162 | A | A | -0.0573 | |
| 1163 | L | A | 0.0000 | |
| 1164 | I | A | 0.7714 | |
| 1165 | L | A | 1.3044 | |
| 1166 | A | A | 0.3109 | |
| 1167 | Y | A | 0.0000 | |
| 1168 | V | A | 0.3582 | |
| 1169 | Q | A | -0.9521 | |
| 1170 | Q | A | 0.0000 | |
| 1171 | L | A | -1.2389 | |
| 1172 | N | A | -2.0100 | |
| 1173 | N | A | -1.8116 | |
| 1174 | I | A | -0.7516 | |
| 1175 | Y | A | 0.1998 | |
| 1176 | E | A | -1.1297 | |
| 1177 | Y | A | 0.0000 | |
| 1178 | R | A | -0.3418 | |
| 1179 | V | A | -0.4062 | |
| 1180 | F | A | 0.0000 | |
| 1181 | L | A | 0.0000 | |
| 1182 | A | A | 0.0000 | |
| 1183 | S | A | 0.0000 | |
| 1184 | I | A | 0.0000 | |
| 1185 | L | A | 0.0000 | |
| 1186 | A | A | 0.0000 | |
| 1187 | L | A | 0.0231 | |
| 1188 | S | A | -0.5481 | |
| 1189 | D | A | -0.6936 | |
| 1190 | R | A | -0.5081 | |
| 1191 | A | A | -0.1731 | |
| 1197 | S | A | -1.0067 | |
| 1198 | A | A | 0.0000 | |
| 1199 | E | A | -0.9676 | |
| 1200 | P | A | -0.6759 | |
| 1201 | L | A | -0.2460 | |
| 1202 | L | A | 0.0000 | |
| 1203 | S | A | -0.3889 | |
| 1204 | S | A | -0.2691 | |
| 1205 | V | A | 0.0000 | |
| 1206 | L | A | 0.0000 | |
| 1207 | A | A | -0.1057 | |
| 1208 | Q | A | -0.4608 | |
| 1209 | P | A | -0.1110 | |
| 1210 | E | A | -0.8686 | |
| 1211 | L | A | 0.0000 | |
| 1212 | F | A | 0.0000 | |
| 1213 | F | A | 0.0000 | |
| 1214 | M | A | 0.0000 | |
| 1215 | Y | A | 0.0000 | |
| 1216 | H | A | -1.1789 | |
| 1217 | I | A | 0.0000 | |
| 1218 | M | A | 0.0000 | |
| 1219 | R | A | -2.6496 | |
| 1220 | E | A | -2.6781 | |
| 1221 | G | A | -2.3029 | |
| 1222 | G | A | -2.1267 | |
| 1223 | M | A | -2.1814 | |
| 1224 | R | A | -3.4408 | |
| 1225 | D | A | -2.8751 | |
| 1226 | I | A | 0.0000 | |
| 1227 | R | A | -0.9254 | |
| 1228 | V | A | 0.0000 | |
| 1229 | L | A | 0.0000 | |
| 1230 | F | A | 0.0000 | |
| 1231 | Y | A | -1.0489 | |
| 1232 | R | A | -2.2233 | |
| 1233 | D | A | 0.0000 | |
| 1234 | G | A | -1.9060 | |
| 1235 | D | A | -2.7165 | |
| 1236 | A | A | -2.0605 | |
| 1237 | G | A | -1.6517 | |
| 1238 | G | A | -1.4328 | |
| 1239 | F | A | 0.0000 | |
| 1240 | M | A | 0.0000 | |
| 1241 | M | A | 0.0000 | |
| 1242 | Y | A | 0.0000 | |
| 1243 | V | A | 0.0000 | |
| 1244 | I | A | 0.0000 | |
| 1245 | F | A | 0.0000 | |
| 1246 | P | A | -1.5194 | |
| 1247 | G | A | -1.6662 | |
| 1248 | K | A | -2.1930 | |
| 1249 | S | A | -1.2452 | |
| 1250 | V | A | 0.0000 | |
| 1251 | H | A | -0.2800 | |
| 1252 | L | A | 0.0000 | |
| 1253 | H | A | -1.1452 | |
| 1254 | Y | A | -1.3520 | |
| 1255 | R | A | -2.5133 | |
| 1256 | L | A | 0.0000 | |
| 1257 | I | A | 0.0000 | |
| 1258 | D | A | -2.4890 | |
| 1259 | H | A | -2.0140 | |
| 1260 | I | A | 0.0000 | |
| 1261 | Q | A | -1.8255 | |
| 1262 | A | A | -1.7056 | |
| 1263 | A | A | 0.0000 | |
| 1264 | C | A | 0.0000 | |
| 1265 | R | A | -2.7769 | |
| 1266 | G | A | -2.5634 | |
| 1267 | Y | A | 0.0000 | |
| 1268 | K | A | -2.4423 | |
| 1269 | I | A | 0.0000 | |
| 1270 | V | A | 0.0000 | |
| 1271 | A | A | 0.0000 | |
| 1272 | H | A | 0.0000 | |
| 1273 | V | A | 0.6320 | |
| 1274 | W | A | 0.1039 | |
| 1275 | Q | A | -0.8356 | |
| 1276 | T | A | -0.8787 | |
| 1277 | T | A | -0.5611 | |
| 1278 | F | A | 0.0000 | |
| 1279 | L | A | 0.0000 | |
| 1280 | L | A | 0.0000 | |
| 1281 | S | A | 0.0000 | |
| 1282 | V | A | 0.0000 | |
| 1283 | C | A | 0.0000 | |
| 1284 | R | A | -3.3675 | |
| 1285 | N | A | -2.9701 | |
| 1292 | T | A | 0.8046 | |
| 1293 | V | A | 1.8050 | |
| 1294 | V | A | 1.2485 | |
| 1295 | P | A | 0.6261 | |
| 1296 | S | A | 0.1453 | |
| 1297 | I | A | -0.3246 | |
| 1298 | G | A | -0.7969 | |
| 1299 | T | A | -0.8420 | |
| 1300 | S | A | -1.1656 | |
| 1301 | D | A | -1.7083 | |
| 1302 | V | A | 0.0000 | |
| 1303 | Y | A | -0.9776 | |
| 1304 | C | A | -0.8436 | |
| 1305 | K | A | -1.7069 | |
| 1306 | M | A | 0.0000 | |
| 1307 | C | A | -1.5637 | |
| 1308 | D | A | -2.4068 | |
| 1309 | L | A | 0.0000 | |
| 1310 | N | A | -1.9415 | |
| 1311 | F | A | 0.0000 | |
| 1312 | D | A | -2.1848 | |
| 1313 | G | A | 0.0000 | |
| 1314 | E | A | -2.6248 | |
| 1315 | L | A | 0.0000 | |
| 1316 | L | A | 0.0000 | |
| 1317 | L | A | 0.0000 | |
| 1318 | E | A | -1.6824 | |
| 1319 | Y | A | 0.0000 | |
| 1320 | K | A | 0.0000 | |
| 1321 | R | A | -1.8132 | |
| 1322 | L | A | -0.9691 | |
| 1323 | Y | A | 0.0000 | |
| 1324 | A | A | -1.2557 | |
| 1325 | L | A | -0.9585 | |
| 1326 | F | A | 0.0000 | |
| 1327 | D | A | -2.1500 | |
| 1328 | D | A | -2.0547 | |
| 1329 | F | A | 0.0000 | |
| 1330 | V | A | 0.7459 | |
| 1331 | P | A | 0.0000 | |
| 1332 | P | A | -0.6492 | |
| 1333 | R | A | -1.8791 | |
| 16 | G | C | -2.2363 | |
| 17 | D | C | -2.8686 | |
| 18 | N | C | -2.7929 | |
| 19 | L | C | 0.0000 | |
| 20 | L | C | -1.7532 | |
| 21 | Q | C | -2.5691 | |
| 22 | R | C | -1.6253 | |
| 23 | I | C | 0.0000 | |
| 24 | R | C | -2.1289 | |
| 25 | L | C | -0.8081 | |
| 26 | V | C | 0.0000 | |
| 27 | V | C | 0.0000 | |
| 28 | P | C | -0.6659 | |
| 29 | S | C | -0.7451 | |
| 30 | A | C | -0.7613 | |
| 31 | L | C | 0.0000 | |
| 32 | Q | C | -1.4054 | |
| 33 | C | C | -0.3048 | |
| 34 | C | C | 0.4901 | |
| 42 | D | C | -3.0457 | |
| 43 | P | C | -2.3140 | |
| 44 | Q | C | -2.7228 | |
| 45 | R | C | -3.1854 | |
| 46 | P | C | -1.7618 | |
| 47 | P | C | -1.1912 | |
| 48 | A | C | -0.5558 | |
| 49 | R | C | -1.4441 | |
| 50 | C | C | -0.4064 | |
| 51 | V | C | -0.0937 | |
| 52 | F | C | 0.0000 | |
| 53 | Q | C | -0.2882 | |
| 54 | F | C | 0.0000 | |
| 55 | N | C | -0.6795 | |
| 56 | G | C | 0.0000 | |
| 57 | E | C | -2.5386 | |
| 58 | D | C | -2.4377 | |
| 59 | N | C | -2.4604 | |
| 60 | V | C | -1.5872 | |
| 61 | S | C | -1.1397 | |
| 62 | E | C | -0.7980 | |
| 63 | A | C | -0.3779 | |
| 64 | F | C | 0.0000 | |
| 65 | P | C | 0.0000 | |
| 66 | V | C | 0.0000 | |
| 67 | E | C | 0.0000 | |
| 68 | Y | C | 0.0000 | |
| 69 | I | C | 0.0000 | |
| 70 | M | C | 0.0000 | |
| 71 | R | C | -0.4864 | |
| 72 | L | C | 0.0000 | |
| 73 | M | C | 0.0000 | |
| 74 | A | C | -0.2325 | |
| 75 | N | C | -0.7795 | |
| 76 | W | C | -0.8326 | |
| 77 | A | C | -0.8367 | |
| 84 | Y | C | 0.0000 | |
| 85 | I | C | 0.0000 | |
| 86 | K | C | -0.4015 | |
| 87 | I | C | 0.0000 | |
| 88 | Q | C | 0.0361 | |
| 89 | N | C | 0.0000 | |
| 90 | T | C | 0.5280 | |
| 91 | G | C | 0.5884 | |
| 92 | V | C | 0.9408 | |
| 93 | S | C | 0.0000 | |
| 94 | V | C | 0.0000 | |
| 95 | L | C | -0.2340 | |
| 96 | F | C | 0.0000 | |
| 97 | Q | C | -0.3692 | |
| 98 | G | C | 0.0000 | |
| 99 | F | C | 0.2295 | |
| 100 | F | C | 0.8637 | |
| 101 | F | C | 1.3742 | |
| 102 | R | C | -0.3345 | |
| 103 | P | C | -0.7005 | |
| 104 | T | C | -0.7254 | |
| 105 | N | C | -1.4073 | |
| 106 | A | C | 0.0000 | |
| 107 | P | C | -0.2516 | |
| 108 | V | C | 0.1130 | |
| 109 | A | C | -0.4446 | |
| 110 | E | C | -1.5368 | |
| 111 | V | C | -0.8366 | |
| 112 | S | C | -0.9584 | |
| 113 | I | C | -0.5174 | |
| 114 | D | C | -1.5780 | |
| 115 | S | C | -1.3716 | |
| 116 | N | C | -1.0626 | |
| 117 | N | C | -0.7786 | |
| 118 | V | C | 0.0118 | |
| 119 | I | C | 0.7345 | |
| 120 | L | C | 0.0000 | |
| 121 | S | C | 0.6241 | |
| 122 | S | C | 0.6841 | |
| 123 | T | C | 0.7745 | |
| 124 | L | C | 1.5000 | |
| 125 | S | C | 0.7335 | |
| 126 | T | C | 0.0000 | |
| 127 | G | C | 0.0000 | |
| 128 | I | C | 0.0000 | |
| 129 | N | C | -0.0157 | |
| 130 | L | C | -0.1517 | |
| 131 | S | C | -0.5189 | |
| 132 | A | C | -0.4416 | |
| 133 | L | C | 0.0000 | |
| 134 | E | C | -1.9489 | |
| 135 | S | C | -1.3782 | |
| 136 | I | C | -1.1998 | |
| 137 | K | C | 0.0000 | |
| 138 | R | C | -3.0808 | |
| 139 | G | C | -1.7526 | |
| 140 | G | C | -1.5657 | |
| 141 | G | C | -1.6717 | |
| 142 | I | C | 0.0000 | |
| 143 | D | C | -2.2228 | |
| 144 | R | C | -3.5576 | |
| 145 | R | C | -2.6630 | |
| 146 | P | C | -1.1659 | |
| 147 | L | C | 0.0000 | |
| 148 | Q | C | 0.0000 | |
| 149 | A | C | 0.0000 | |
| 150 | L | C | 0.0000 | |
| 151 | M | C | 0.0000 | |
| 152 | W | C | 0.0000 | |
| 153 | V | C | 0.0000 | |
| 154 | N | C | -0.4988 | |
| 155 | C | C | 0.0000 | |
| 156 | F | C | 0.0000 | |
| 157 | V | C | 0.0000 | |
| 158 | R | C | -0.8822 | |
| 159 | M | C | -0.3416 | |
| 160 | P | C | 0.1997 | |
| 161 | Y | C | 0.8608 | |
| 162 | V | C | 0.0000 | |
| 163 | Q | C | 0.0821 | |
| 164 | L | C | 0.0000 | |
| 165 | S | C | 0.0000 | |
| 166 | F | C | 0.0000 | |
| 167 | R | C | 0.0000 | |
| 168 | F | C | 0.0000 | |
| 169 | M | C | 0.0000 | |
| 170 | G | C | 0.0000 | |
| 171 | P | C | -0.9126 | |
| 172 | E | C | -1.8464 | |
| 173 | D | C | -1.8189 | |
| 174 | P | C | -1.4847 | |
| 175 | S | C | -1.6340 | |
| 176 | R | C | -2.6407 | |
| 177 | T | C | -1.6122 | |
| 178 | I | C | -1.0494 | |
| 179 | K | C | -2.3384 | |
| 180 | L | C | -1.4016 | |
| 181 | M | C | -1.1127 | |
| 182 | A | C | -1.7775 | |
| 183 | R | C | -2.4877 | |
| 184 | A | C | 0.0000 | |
| 185 | T | C | -1.1941 | |
| 186 | D | C | -1.7838 | |
| 187 | A | C | -0.7265 | |
| 188 | Y | C | 0.1271 | |
| 189 | M | C | 0.7922 | |
| 1083 | Y | C | -0.8668 | |
| 1084 | R | C | -2.0572 | |
| 1085 | H | C | -1.5408 | |
| 1086 | Y | C | 0.0000 | |
| 1087 | F | C | 0.0000 | |
| 1088 | N | C | -1.6780 | |
| 1089 | Y | C | -1.5916 | |
| 1090 | I | C | 0.0000 | |
| 1091 | A | C | -1.7520 | |
| 1092 | R | C | -2.3417 | |
| 1093 | S | C | -1.7138 | |
| 1094 | P | C | -1.4533 | |
| 1095 | P | C | -1.2545 | |
| 1096 | E | C | -2.1975 | |
| 1097 | E | C | 0.0000 | |
| 1098 | L | C | -0.5166 | |
| 1099 | A | C | -0.8364 | |
| 1100 | T | C | -0.7118 | |
| 1101 | V | C | 0.0000 | |
| 1102 | R | C | -0.7520 | |
| 1103 | G | C | -0.4658 | |
| 1104 | L | C | 0.0000 | |
| 1105 | I | C | 1.1726 | |
| 1106 | V | C | 1.1148 | |
| 1107 | P | C | 0.0000 | |
| 1108 | I | C | 1.2659 | |
| 1109 | I | C | 0.5560 | |
| 1110 | K | C | -0.3119 | |
| 1111 | T | C | -0.4424 | |
| 1112 | T | C | -0.7608 | |
| 1113 | P | C | -0.6353 | |
| 1114 | V | C | -0.2605 | |
| 1115 | T | C | -0.0121 | |
| 1116 | L | C | 0.2224 | |
| 1117 | P | C | -0.0612 | |
| 1118 | F | C | 0.0000 | |
| 1119 | N | C | -0.9292 | |
| 1120 | L | C | 0.0000 | |
| 1121 | G | C | -1.2368 | |
| 1122 | Q | C | -1.4344 | |
| 1123 | T | C | 0.0000 | |
| 1124 | V | C | 0.0000 | |
| 1125 | A | C | -0.5588 | |
| 1126 | D | C | -0.5335 | |
| 1127 | N | C | 0.0000 | |
| 1128 | C | C | 0.0000 | |
| 1129 | L | C | 0.0000 | |
| 1130 | S | C | -0.0918 | |
| 1131 | L | C | 0.0000 | |
| 1132 | S | C | -0.4779 | |
| 1133 | G | C | -0.3721 | |
| 1134 | M | C | 0.7231 | |
| 1135 | G | C | 0.2054 | |
| 1136 | Y | C | 0.1742 | |
| 1137 | H | C | -0.4780 | |
| 1138 | L | C | 0.0000 | |
| 1139 | G | C | 0.0000 | |
| 1140 | L | C | 0.0000 | |
| 1141 | G | C | 0.0000 | |
| 1142 | G | C | -0.3837 | |
| 1143 | Y | C | 0.1092 | |
| 1144 | C | C | 0.0000 | |
| 1145 | P | C | -0.2498 | |
| 1146 | T | C | -0.2038 | |
| 1147 | C | C | 0.0000 | |
| 1148 | T | C | -0.6081 | |
| 1149 | A | C | -0.4644 | |
| 1150 | S | C | -0.7908 | |
| 1151 | G | C | -1.5413 | |
| 1152 | E | C | -2.5798 | |
| 1153 | P | C | -2.1142 | |
| 1154 | R | C | -2.6099 | |
| 1155 | L | C | 0.0000 | |
| 1156 | C | C | -1.1227 | |
| 1157 | R | C | -2.2680 | |
| 1158 | T | C | 0.0000 | |
| 1159 | D | C | -2.3256 | |
| 1160 | R | C | -1.1061 | |
| 1161 | A | C | -0.1979 | |
| 1162 | A | C | -0.5598 | |
| 1163 | L | C | 0.0000 | |
| 1164 | I | C | 1.0674 | |
| 1165 | L | C | 1.7964 | |
| 1166 | A | C | 0.6223 | |
| 1167 | Y | C | 0.0000 | |
| 1168 | V | C | 0.7347 | |
| 1169 | Q | C | -0.2455 | |
| 1170 | Q | C | -0.1674 | |
| 1171 | L | C | 1.0840 | |
| 1172 | N | C | 0.1784 | |
| 1173 | N | C | 0.4346 | |
| 1174 | I | C | 1.6551 | |
| 1175 | Y | C | 1.6097 | |
| 1176 | E | C | 0.0000 | |
| 1177 | Y | C | 0.0000 | |
| 1178 | R | C | 0.0093 | |
| 1179 | V | C | 0.0000 | |
| 1180 | F | C | 0.0000 | |
| 1181 | L | C | 0.0000 | |
| 1182 | A | C | 0.0000 | |
| 1183 | S | C | 0.0000 | |
| 1184 | I | C | 0.0000 | |
| 1185 | L | C | 0.0000 | |
| 1186 | A | C | 0.0000 | |
| 1187 | L | C | 0.0000 | |
| 1188 | S | C | 0.0000 | |
| 1189 | D | C | 0.0000 | |
| 1190 | R | C | -0.4882 | |
| 1191 | A | C | -0.3089 | |
| 1192 | N | C | -0.6351 | |
| 1196 | A | C | -0.5817 | |
| 1197 | S | C | -0.9038 | |
| 1198 | A | C | 0.0000 | |
| 1199 | E | C | -1.1543 | |
| 1200 | P | C | -0.8529 | |
| 1201 | L | C | 0.0000 | |
| 1202 | L | C | 0.0000 | |
| 1203 | S | C | -0.4907 | |
| 1204 | S | C | -0.4425 | |
| 1205 | V | C | 0.0000 | |
| 1206 | L | C | 0.0000 | |
| 1207 | A | C | 0.0374 | |
| 1208 | Q | C | 0.0802 | |
| 1209 | P | C | 0.0000 | |
| 1210 | E | C | 0.0000 | |
| 1211 | L | C | 0.0000 | |
| 1212 | F | C | 0.0000 | |
| 1213 | F | C | 0.0000 | |
| 1214 | M | C | 0.0000 | |
| 1215 | Y | C | 0.0000 | |
| 1216 | H | C | -0.7053 | |
| 1217 | I | C | 0.0000 | |
| 1218 | M | C | 0.0000 | |
| 1219 | R | C | -1.9946 | |
| 1220 | E | C | -1.7649 | |
| 1221 | G | C | -1.8146 | |
| 1222 | G | C | -1.6842 | |
| 1223 | M | C | -1.6938 | |
| 1224 | R | C | -3.0922 | |
| 1225 | D | C | -2.9534 | |
| 1226 | I | C | 0.0000 | |
| 1227 | R | C | -0.9663 | |
| 1228 | V | C | 0.0000 | |
| 1229 | L | C | 0.0000 | |
| 1230 | F | C | 0.0000 | |
| 1231 | Y | C | -0.8502 | |
| 1232 | R | C | -2.2915 | |
| 1233 | D | C | 0.0000 | |
| 1234 | G | C | -2.1540 | |
| 1235 | D | C | -2.9058 | |
| 1236 | A | C | -2.1242 | |
| 1237 | G | C | -1.6109 | |
| 1238 | G | C | -1.4373 | |
| 1239 | F | C | 0.0000 | |
| 1240 | M | C | -0.6672 | |
| 1241 | M | C | 0.0000 | |
| 1242 | Y | C | 0.0000 | |
| 1243 | V | C | 0.0000 | |
| 1244 | I | C | 0.0000 | |
| 1245 | F | C | 0.0000 | |
| 1246 | P | C | -1.5793 | |
| 1247 | G | C | -1.7298 | |
| 1248 | K | C | -2.1091 | |
| 1249 | S | C | -1.1799 | |
| 1250 | V | C | 0.0000 | |
| 1251 | H | C | -0.2117 | |
| 1252 | L | C | 0.0000 | |
| 1253 | H | C | 0.0000 | |
| 1254 | Y | C | -0.8126 | |
| 1255 | R | C | -1.7789 | |
| 1256 | L | C | 0.0000 | |
| 1257 | I | C | 0.0000 | |
| 1258 | D | C | -1.0844 | |
| 1259 | H | C | -1.0578 | |
| 1260 | I | C | 0.0000 | |
| 1261 | Q | C | -1.2586 | |
| 1262 | A | C | -1.3057 | |
| 1263 | A | C | 0.0000 | |
| 1264 | C | C | 0.0000 | |
| 1265 | R | C | -2.6470 | |
| 1266 | G | C | -2.4700 | |
| 1267 | Y | C | -1.6774 | |
| 1268 | K | C | -1.4145 | |
| 1269 | I | C | 0.0000 | |
| 1270 | V | C | 0.0000 | |
| 1271 | A | C | 0.0000 | |
| 1272 | H | C | 0.0000 | |
| 1273 | V | C | 0.5025 | |
| 1274 | W | C | -0.0075 | |
| 1275 | Q | C | -0.8847 | |
| 1276 | T | C | -0.8505 | |
| 1277 | T | C | -0.5555 | |
| 1278 | F | C | 0.0000 | |
| 1279 | L | C | 0.0000 | |
| 1280 | L | C | 0.0000 | |
| 1281 | S | C | 0.0000 | |
| 1282 | V | C | 0.0000 | |
| 1283 | C | C | 0.0000 | |
| 1284 | R | C | -2.2786 | |
| 1285 | N | C | -2.5700 | |
| 1286 | P | C | -2.4263 | |
| 1287 | E | C | -3.1394 | |
| 1288 | Q | C | -2.9585 | |
| 1289 | Q | C | -2.2351 | |
| 1293 | V | C | 2.1788 | |
| 1294 | V | C | 1.9769 | |
| 1295 | P | C | 0.9868 | |
| 1296 | S | C | 0.3118 | |
| 1297 | I | C | -0.1514 | |
| 1298 | G | C | -0.8991 | |
| 1299 | T | C | -0.8636 | |
| 1300 | S | C | -1.1849 | |
| 1301 | D | C | -1.8327 | |
| 1302 | V | C | 0.0000 | |
| 1303 | Y | C | -1.0868 | |
| 1304 | C | C | -0.9584 | |
| 1305 | K | C | -1.4414 | |
| 1306 | M | C | 0.0000 | |
| 1307 | C | C | -1.8259 | |
| 1308 | D | C | -2.6140 | |
| 1309 | L | C | 0.0000 | |
| 1310 | N | C | -2.5037 | |
| 1311 | F | C | 0.0000 | |
| 1312 | D | C | -1.8916 | |
| 1313 | G | C | 0.0000 | |
| 1314 | E | C | -2.0648 | |
| 1315 | L | C | 0.0000 | |
| 1316 | L | C | 0.0000 | |
| 1317 | L | C | 0.0000 | |
| 1318 | E | C | -1.4954 | |
| 1319 | Y | C | 0.0000 | |
| 1320 | K | C | -1.3777 | |
| 1321 | R | C | -1.8888 | |
| 1322 | L | C | -0.9029 | |
| 1323 | Y | C | 0.0000 | |
| 1324 | A | C | -1.1414 | |
| 1325 | L | C | -0.8230 | |
| 1326 | F | C | 0.0000 | |
| 1327 | D | C | -1.9019 | |
| 1328 | D | C | -1.9597 | |
| 1329 | F | C | 0.0000 | |
| 1330 | V | C | 0.8574 | |
| 1331 | P | C | 0.3378 | |
| 1332 | P | C | -0.7741 | |
| 1333 | R | C | -2.3214 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.3509 | 3.966 | View | CSV | PDB |
| 4.5 | -0.3999 | 3.8569 | View | CSV | PDB |
| 5.0 | -0.4611 | 3.7213 | View | CSV | PDB |
| 5.5 | -0.5265 | 3.5743 | View | CSV | PDB |
| 6.0 | -0.5892 | 3.4807 | View | CSV | PDB |
| 6.5 | -0.6436 | 3.4807 | View | CSV | PDB |
| 7.0 | -0.6875 | 3.4807 | View | CSV | PDB |
| 7.5 | -0.7223 | 3.4807 | View | CSV | PDB |
| 8.0 | -0.7505 | 3.4807 | View | CSV | PDB |
| 8.5 | -0.7719 | 3.4807 | View | CSV | PDB |
| 9.0 | -0.7853 | 3.4807 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine