| Chain sequence(s) |
A: DIQMTQSPSSLSASVGDRVTITCKTSQDINKYMAWYQQTPGKAPRLLIHYTSALQPGIPSRFSGSGSGRDYTFTISSLQPEDIATYYCLQYDNLWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
C: QVQLVQSGAEVKKPGASVKVSCKASGFNIKDTYIHWVRQAPGQRLEWMGRIDPANGYTKYDPKFQGRVTITADTSASTAYMELSSLRSEDTAVYYCAREGYYGNYGVYAMDYWGQGTLVTVSSASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESKYGPPCPSCPAPEFLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSQEDPEVQFNWYVDGVEVHNAKTKPREEQFNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKGLPSSIEKTISKAKGQPREPQVYTLPPSQEEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSRLTVDKSRWQEGNVFSCSVMHEALHNHYTQKSLSLSLGK B: DIQMTQSPSSLSASVGDRVTITCKTSQDINKYMAWYQQTPGKAPRLLIHYTSALQPGIPSRFSGSGSGRDYTFTISSLQPEDIATYYCLQYDNLWTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC D: QVQLVQSGAEVKKPGASVKVSCKASGFNIKDTYIHWVRQAPGQRLEWMGRIDPANGYTKYDPKFQGRVTITADTSASTAYMELSSLRSEDTAVYYCAREGYYGNYGVYAMDYWGQGTLVTVSSASTKGPSVFPLAPCSRSTSESTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTKTYTCNVDHKPSNTKVDKRVESKYGPPCPSCPAPEFLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSQEDPEVQFNWYVDGVEVHNAKTKPREEQFNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKGLPSSIEKTISKAKGQPREPQVYTLPPSQEEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSRLTVDKSRWQEGNVFSCSVMHEALHNHYTQKSLSLSLGK input PDB |
| Selected Chain(s) | A,C,B,D |
| 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] (00:00:11)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:11)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:11)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:11)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:16)
[INFO] FoldX: Starting FoldX energy minimization (00:00:16)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:59)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/936b99e541d4b01/tmp/folded.pdb (00:21:59)
[INFO] Main: Simulation completed successfully. (00:35:51)
|
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 | -2.3596 | |
| 2 | I | A | -1.9837 | |
| 3 | Q | A | -1.9733 | |
| 4 | M | A | -1.7350 | |
| 5 | T | A | -1.1311 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.6254 | |
| 8 | P | A | -0.5684 | |
| 9 | S | A | -0.7781 | |
| 10 | S | A | -0.7812 | |
| 11 | L | A | -0.5998 | |
| 12 | S | A | -0.9470 | |
| 13 | A | A | -0.9796 | |
| 14 | S | A | -0.9095 | |
| 15 | V | A | -0.1157 | |
| 16 | G | A | -0.8232 | |
| 17 | D | A | -1.7096 | |
| 18 | R | A | -2.2886 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.6228 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.7520 | |
| 23 | C | A | 0.0000 | |
| 24 | K | A | -3.1202 | |
| 25 | T | A | 0.0000 | |
| 26 | S | A | -2.4196 | |
| 27 | Q | A | -3.3904 | |
| 28 | D | A | -3.8267 | |
| 29 | I | A | 0.0000 | |
| 30 | N | A | -2.2992 | |
| 31 | K | A | -1.4857 | |
| 32 | Y | A | 0.0229 | |
| 33 | M | A | 0.0000 | |
| 34 | A | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | Q | A | 0.0000 | |
| 38 | Q | A | 0.0000 | |
| 39 | T | A | -1.5862 | |
| 40 | P | A | -1.3006 | |
| 41 | G | A | -1.6718 | |
| 42 | K | A | -2.5098 | |
| 43 | A | A | -1.6547 | |
| 44 | P | A | 0.0000 | |
| 45 | R | A | -2.0112 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | H | A | 0.0000 | |
| 50 | Y | A | 1.2745 | |
| 51 | T | A | 0.0000 | |
| 52 | S | A | 0.1373 | |
| 53 | A | A | 0.4902 | |
| 54 | L | A | 0.4810 | |
| 55 | Q | A | -0.3275 | |
| 56 | P | A | -0.3627 | |
| 57 | G | A | -0.5033 | |
| 58 | I | A | -0.3732 | |
| 59 | P | A | -0.3497 | |
| 60 | S | A | -0.3929 | |
| 61 | R | A | -0.7602 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | -0.2876 | |
| 64 | G | A | -0.0964 | |
| 65 | S | A | -0.5595 | |
| 66 | G | A | -1.2213 | |
| 67 | S | A | -1.9909 | |
| 68 | G | A | -2.9586 | |
| 69 | R | A | -4.1388 | |
| 70 | D | A | -3.2453 | |
| 71 | Y | A | 0.0000 | |
| 72 | T | A | -0.7308 | |
| 73 | F | A | 0.0000 | |
| 74 | T | A | -0.5975 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.3001 | |
| 77 | S | A | -1.1643 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -1.2003 | |
| 80 | P | A | -1.9201 | |
| 81 | E | A | -2.4641 | |
| 82 | D | A | 0.0000 | |
| 83 | I | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -0.8557 | |
| 86 | Y | A | 0.0000 | |
| 87 | Y | A | 0.0000 | |
| 88 | C | A | 0.0000 | |
| 89 | L | A | 0.0000 | |
| 90 | Q | A | 0.0000 | |
| 91 | Y | A | 0.0000 | |
| 92 | D | A | -1.3469 | |
| 93 | N | A | -1.5050 | |
| 94 | L | A | -0.8080 | |
| 95 | W | A | 0.0000 | |
| 96 | T | A | -0.7287 | |
| 97 | F | A | 0.0000 | |
| 98 | G | A | 0.0000 | |
| 99 | Q | A | -1.5531 | |
| 100 | G | A | 0.0000 | |
| 101 | T | A | 0.0000 | |
| 102 | K | A | -1.4805 | |
| 103 | V | A | 0.0000 | |
| 104 | E | A | -1.4105 | |
| 105 | I | A | 0.0000 | |
| 106 | K | A | -1.4176 | |
| 107 | R | A | -0.9370 | |
| 108 | T | A | -0.2614 | |
| 109 | V | A | 0.0264 | |
| 110 | A | A | -0.1857 | |
| 111 | A | A | -0.2000 | |
| 112 | P | A | 0.0000 | |
| 113 | S | A | -0.3088 | |
| 114 | V | A | 0.0000 | |
| 115 | F | A | 0.1285 | |
| 116 | I | A | 0.0966 | |
| 117 | F | A | 0.0000 | |
| 118 | P | A | 0.0000 | |
| 119 | P | A | 0.0000 | |
| 120 | S | A | -1.5371 | |
| 121 | D | A | -2.8463 | |
| 122 | E | A | -2.8901 | |
| 123 | Q | A | 0.0000 | |
| 124 | L | A | -2.2533 | |
| 125 | K | A | -2.8160 | |
| 126 | S | A | -1.7387 | |
| 127 | G | A | -1.2478 | |
| 128 | T | A | -0.9895 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | 0.0000 | |
| 131 | V | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | C | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | N | A | 0.0000 | |
| 137 | N | A | -0.8610 | |
| 138 | F | A | 0.0000 | |
| 139 | Y | A | 0.0000 | |
| 140 | P | A | -1.7485 | |
| 141 | R | A | -2.8945 | |
| 142 | E | A | -3.1510 | |
| 143 | A | A | -2.2862 | |
| 144 | K | A | -2.3754 | |
| 145 | V | A | -0.9342 | |
| 146 | Q | A | -0.4886 | |
| 147 | W | A | 0.0000 | |
| 148 | K | A | -0.4614 | |
| 149 | V | A | 0.0000 | |
| 150 | D | A | -1.8371 | |
| 151 | N | A | -1.4923 | |
| 152 | A | A | -0.2403 | |
| 153 | L | A | 0.7318 | |
| 154 | Q | A | -0.2981 | |
| 155 | S | A | -0.6506 | |
| 156 | G | A | -1.2589 | |
| 157 | N | A | -1.5508 | |
| 158 | S | A | -1.3425 | |
| 159 | Q | A | -1.2360 | |
| 160 | E | A | -1.3268 | |
| 161 | S | A | -0.7463 | |
| 162 | V | A | -0.7335 | |
| 163 | T | A | -1.1652 | |
| 164 | E | A | -2.2585 | |
| 165 | Q | A | 0.0000 | |
| 166 | D | A | -2.0685 | |
| 167 | S | A | -2.4113 | |
| 168 | K | A | -2.7135 | |
| 169 | D | A | -1.8691 | |
| 170 | S | A | 0.0000 | |
| 171 | T | A | 0.0000 | |
| 172 | Y | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | S | A | 0.0000 | |
| 176 | S | A | 0.0000 | |
| 177 | T | A | -0.6011 | |
| 178 | L | A | 0.0000 | |
| 179 | T | A | -0.6124 | |
| 180 | L | A | -0.7629 | |
| 181 | S | A | -0.9975 | |
| 182 | K | A | -1.9879 | |
| 183 | A | A | -1.8149 | |
| 184 | D | A | -2.4269 | |
| 185 | Y | A | 0.0000 | |
| 186 | E | A | -3.4001 | |
| 187 | K | A | -3.5371 | |
| 188 | H | A | -2.9204 | |
| 189 | K | A | -3.0811 | |
| 190 | V | A | -1.3180 | |
| 191 | Y | A | 0.0000 | |
| 192 | A | A | 0.0000 | |
| 193 | C | A | 0.0000 | |
| 194 | E | A | -0.5139 | |
| 195 | V | A | 0.0000 | |
| 196 | T | A | -1.1565 | |
| 197 | H | A | 0.0000 | |
| 198 | Q | A | -1.7905 | |
| 199 | G | A | -0.5078 | |
| 200 | L | A | -0.4652 | |
| 201 | S | A | -0.8424 | |
| 202 | S | A | -0.7873 | |
| 203 | P | A | -0.5648 | |
| 204 | V | A | -0.1371 | |
| 205 | T | A | -0.3069 | |
| 206 | K | A | -0.5401 | |
| 207 | S | A | -0.4791 | |
| 208 | F | A | 0.0000 | |
| 209 | N | A | -1.6352 | |
| 210 | R | A | -2.1829 | |
| 211 | G | A | -2.1646 | |
| 212 | E | A | -2.4568 | |
| 213 | C | A | -1.4674 | |
| 1 | D | B | -2.4046 | |
| 2 | I | B | 0.0000 | |
| 3 | Q | B | -2.0267 | |
| 4 | M | B | -1.7667 | |
| 5 | T | B | -1.1513 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.6298 | |
| 8 | P | B | -0.5467 | |
| 9 | S | B | -0.7354 | |
| 10 | S | B | -0.7250 | |
| 11 | L | B | -0.5586 | |
| 12 | S | B | -0.9232 | |
| 13 | A | B | -1.0161 | |
| 14 | S | B | -0.9735 | |
| 15 | V | B | -0.2535 | |
| 16 | G | B | -0.8502 | |
| 17 | D | B | -1.7364 | |
| 18 | R | B | -2.3075 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.6226 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.7573 | |
| 23 | C | B | 0.0000 | |
| 24 | K | B | -3.0402 | |
| 25 | T | B | 0.0000 | |
| 26 | S | B | -2.2582 | |
| 27 | Q | B | -2.7388 | |
| 28 | D | B | -3.0795 | |
| 29 | I | B | 0.0000 | |
| 30 | N | B | -2.1820 | |
| 31 | K | B | -1.6349 | |
| 32 | Y | B | -0.1167 | |
| 33 | M | B | 0.0000 | |
| 34 | A | B | 0.0000 | |
| 35 | W | B | 0.0000 | |
| 36 | Y | B | 0.0000 | |
| 37 | Q | B | -0.6559 | |
| 38 | Q | B | 0.0000 | |
| 39 | T | B | -1.4157 | |
| 40 | P | B | -1.3080 | |
| 41 | G | B | -1.6605 | |
| 42 | K | B | -2.3305 | |
| 43 | A | B | -1.3356 | |
| 44 | P | B | 0.0000 | |
| 45 | R | B | -0.6890 | |
| 46 | L | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | H | B | 0.0000 | |
| 50 | Y | B | 0.9377 | |
| 51 | T | B | 0.0000 | |
| 52 | S | B | 0.0390 | |
| 53 | A | B | 0.4153 | |
| 54 | L | B | 0.5364 | |
| 55 | Q | B | 0.0000 | |
| 56 | P | B | -0.2752 | |
| 57 | G | B | -0.4487 | |
| 58 | I | B | -0.1612 | |
| 59 | P | B | -0.3320 | |
| 60 | S | B | -0.3818 | |
| 61 | R | B | -0.7574 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.2952 | |
| 64 | G | B | -0.1463 | |
| 65 | S | B | -0.6257 | |
| 66 | G | B | -1.3438 | |
| 67 | S | B | -1.8455 | |
| 68 | G | B | -2.7513 | |
| 69 | R | B | -3.9969 | |
| 70 | D | B | -3.2142 | |
| 71 | Y | B | 0.0000 | |
| 72 | T | B | -0.7407 | |
| 73 | F | B | 0.0000 | |
| 74 | T | B | -0.5979 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.2714 | |
| 77 | S | B | -1.1490 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | -1.1294 | |
| 80 | P | B | -1.9626 | |
| 81 | E | B | -2.5217 | |
| 82 | D | B | 0.0000 | |
| 83 | I | B | 0.0000 | |
| 84 | A | B | 0.0000 | |
| 85 | T | B | -0.7854 | |
| 86 | Y | B | 0.0000 | |
| 87 | Y | B | 0.0000 | |
| 88 | C | B | 0.0000 | |
| 89 | L | B | 0.0000 | |
| 90 | Q | B | 0.0000 | |
| 91 | Y | B | 0.0000 | |
| 92 | D | B | -1.2585 | |
| 93 | N | B | -1.4906 | |
| 94 | L | B | -0.7103 | |
| 95 | W | B | 0.0000 | |
| 96 | T | B | -0.7436 | |
| 97 | F | B | 0.0000 | |
| 98 | G | B | 0.0000 | |
| 99 | Q | B | -1.3901 | |
| 100 | G | B | 0.0000 | |
| 101 | T | B | 0.0000 | |
| 102 | K | B | -1.3311 | |
| 103 | V | B | 0.0000 | |
| 104 | E | B | -1.3783 | |
| 105 | I | B | 0.0000 | |
| 106 | K | B | -1.4566 | |
| 107 | R | B | -0.9973 | |
| 108 | T | B | -0.2642 | |
| 109 | V | B | 0.0282 | |
| 110 | A | B | -0.1629 | |
| 111 | A | B | -0.1832 | |
| 112 | P | B | 0.0000 | |
| 113 | S | B | -0.2795 | |
| 114 | V | B | 0.0000 | |
| 115 | F | B | 0.0421 | |
| 116 | I | B | 0.0274 | |
| 117 | F | B | 0.0000 | |
| 118 | P | B | 0.0000 | |
| 119 | P | B | 0.0000 | |
| 120 | S | B | -1.4830 | |
| 121 | D | B | -2.7835 | |
| 122 | E | B | -2.8374 | |
| 123 | Q | B | 0.0000 | |
| 124 | L | B | -2.2192 | |
| 125 | K | B | -2.7934 | |
| 126 | S | B | -1.7200 | |
| 127 | G | B | -1.2360 | |
| 128 | T | B | -0.9573 | |
| 129 | A | B | 0.0000 | |
| 130 | S | B | 0.0000 | |
| 131 | V | B | 0.0000 | |
| 132 | V | B | 0.0000 | |
| 133 | C | B | 0.0000 | |
| 134 | L | B | 0.0000 | |
| 135 | L | B | 0.0000 | |
| 136 | N | B | 0.0000 | |
| 137 | N | B | -0.7850 | |
| 138 | F | B | 0.0000 | |
| 139 | Y | B | 0.0000 | |
| 140 | P | B | -1.7019 | |
| 141 | R | B | -2.8194 | |
| 142 | E | B | -3.1173 | |
| 143 | A | B | -2.2946 | |
| 144 | K | B | -2.4887 | |
| 145 | V | B | -1.1723 | |
| 146 | Q | B | -0.7647 | |
| 147 | W | B | 0.0000 | |
| 148 | K | B | -0.5609 | |
| 149 | V | B | 0.0000 | |
| 150 | D | B | -1.8629 | |
| 151 | N | B | -1.5039 | |
| 152 | A | B | -0.2434 | |
| 153 | L | B | 0.6802 | |
| 154 | Q | B | -0.3163 | |
| 155 | S | B | -0.6739 | |
| 156 | G | B | -1.2670 | |
| 157 | N | B | -1.5744 | |
| 158 | S | B | -1.4030 | |
| 159 | Q | B | -1.2907 | |
| 160 | E | B | -1.4312 | |
| 161 | S | B | -0.8199 | |
| 162 | V | B | -0.8012 | |
| 163 | T | B | -1.1828 | |
| 164 | E | B | -2.2679 | |
| 165 | Q | B | 0.0000 | |
| 166 | D | B | -2.1243 | |
| 167 | S | B | -2.4763 | |
| 168 | K | B | -2.7937 | |
| 169 | D | B | -2.0185 | |
| 170 | S | B | 0.0000 | |
| 171 | T | B | 0.0000 | |
| 172 | Y | B | 0.0000 | |
| 173 | S | B | 0.0000 | |
| 174 | L | B | 0.0000 | |
| 175 | S | B | 0.0000 | |
| 176 | S | B | 0.0000 | |
| 177 | T | B | -0.6261 | |
| 178 | L | B | 0.0000 | |
| 179 | T | B | -0.6009 | |
| 180 | L | B | -0.7035 | |
| 181 | S | B | -0.9183 | |
| 182 | K | B | -1.9682 | |
| 183 | A | B | -1.6986 | |
| 184 | D | B | -2.1478 | |
| 185 | Y | B | 0.0000 | |
| 186 | E | B | -3.3206 | |
| 187 | K | B | -3.4535 | |
| 188 | H | B | -2.8705 | |
| 189 | K | B | -3.1019 | |
| 190 | V | B | -1.3138 | |
| 191 | Y | B | 0.0000 | |
| 192 | A | B | 0.0000 | |
| 193 | C | B | 0.0000 | |
| 194 | E | B | -0.7991 | |
| 195 | V | B | 0.0000 | |
| 196 | T | B | -1.2600 | |
| 197 | H | B | 0.0000 | |
| 198 | Q | B | -1.7873 | |
| 199 | G | B | -0.5116 | |
| 200 | L | B | -0.2682 | |
| 201 | S | B | -0.8418 | |
| 202 | S | B | -0.6199 | |
| 203 | P | B | -0.6676 | |
| 204 | V | B | -0.0125 | |
| 205 | T | B | -0.5093 | |
| 206 | K | B | -0.7825 | |
| 207 | S | B | -0.5938 | |
| 208 | F | B | 0.0000 | |
| 209 | N | B | -1.6060 | |
| 210 | R | B | -2.1126 | |
| 211 | G | B | -2.1353 | |
| 212 | E | B | -2.4462 | |
| 213 | C | B | -1.3766 | |
| 1 | Q | C | -1.4507 | |
| 2 | V | C | -0.9549 | |
| 3 | Q | C | -0.9737 | |
| 4 | L | C | 0.0000 | |
| 5 | V | C | 0.3251 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.5092 | |
| 8 | G | C | -0.8610 | |
| 9 | A | C | -0.8242 | |
| 10 | E | C | -1.3647 | |
| 11 | V | C | -0.7681 | |
| 12 | K | C | -1.7156 | |
| 13 | K | C | -2.4714 | |
| 14 | P | C | -2.2433 | |
| 15 | G | C | -1.6273 | |
| 16 | A | C | -1.2433 | |
| 17 | S | C | -1.4215 | |
| 18 | V | C | 0.0000 | |
| 19 | K | C | -2.1266 | |
| 20 | V | C | 0.0000 | |
| 21 | S | C | -0.5017 | |
| 22 | C | C | 0.0000 | |
| 23 | K | C | -0.5674 | |
| 24 | A | C | 0.0000 | |
| 25 | S | C | -0.9295 | |
| 26 | G | C | -1.2155 | |
| 27 | F | C | -1.3802 | |
| 28 | N | C | -2.2212 | |
| 29 | I | C | 0.0000 | |
| 30 | K | C | -2.9204 | |
| 31 | D | C | -2.8637 | |
| 32 | T | C | 0.0000 | |
| 33 | Y | C | -0.0345 | |
| 34 | I | C | 0.0000 | |
| 35 | H | C | 0.0000 | |
| 36 | W | C | 0.0000 | |
| 37 | V | C | 0.0000 | |
| 38 | R | C | 0.0000 | |
| 39 | Q | C | -0.7927 | |
| 40 | A | C | -1.1341 | |
| 41 | P | C | -0.9350 | |
| 42 | G | C | -1.3874 | |
| 43 | Q | C | -2.1772 | |
| 44 | R | C | -2.0474 | |
| 45 | L | C | 0.0000 | |
| 46 | E | C | -1.0129 | |
| 47 | W | C | 0.0000 | |
| 48 | M | C | 0.0000 | |
| 49 | G | C | 0.0000 | |
| 50 | R | C | -0.2553 | |
| 51 | I | C | 0.0000 | |
| 52 | D | C | -0.8861 | |
| 53 | P | C | 0.0000 | |
| 54 | A | C | -1.6593 | |
| 55 | N | C | -1.3669 | |
| 56 | G | C | -0.8091 | |
| 57 | Y | C | 0.3668 | |
| 58 | T | C | -0.1088 | |
| 59 | K | C | -0.6956 | |
| 60 | Y | C | -1.1426 | |
| 61 | D | C | -1.6112 | |
| 62 | P | C | -1.9318 | |
| 63 | K | C | -2.4021 | |
| 64 | F | C | 0.0000 | |
| 65 | Q | C | -2.2935 | |
| 66 | G | C | -1.5794 | |
| 67 | R | C | -1.4984 | |
| 68 | V | C | 0.0000 | |
| 69 | T | C | -0.9541 | |
| 70 | I | C | 0.0000 | |
| 71 | T | C | -0.2519 | |
| 72 | A | C | -0.7604 | |
| 73 | D | C | -1.1422 | |
| 74 | T | C | -1.2712 | |
| 75 | S | C | -0.4876 | |
| 76 | A | C | -0.5037 | |
| 77 | S | C | -0.9890 | |
| 78 | T | C | 0.0000 | |
| 79 | A | C | 0.0000 | |
| 80 | Y | C | -0.6187 | |
| 81 | M | C | 0.0000 | |
| 82 | E | C | -1.5668 | |
| 83 | L | C | 0.0000 | |
| 84 | S | C | -1.2041 | |
| 85 | S | C | -1.2337 | |
| 86 | L | C | 0.0000 | |
| 87 | R | C | -3.0996 | |
| 88 | S | C | -2.3717 | |
| 89 | E | C | -2.5401 | |
| 90 | D | C | 0.0000 | |
| 91 | T | C | -0.9662 | |
| 92 | A | C | 0.0000 | |
| 93 | V | C | 0.1731 | |
| 94 | Y | C | 0.0000 | |
| 95 | Y | C | 0.0000 | |
| 96 | C | C | 0.0000 | |
| 97 | A | C | 0.0000 | |
| 98 | R | C | 0.0000 | |
| 99 | E | C | 0.0000 | |
| 100 | G | C | 0.0000 | |
| 101 | Y | C | 1.2455 | |
| 102 | Y | C | 1.5864 | |
| 103 | G | C | -0.0096 | |
| 104 | N | C | -0.5249 | |
| 105 | Y | C | 1.2045 | |
| 106 | G | C | 1.3775 | |
| 107 | V | C | 2.4080 | |
| 108 | Y | C | 1.8664 | |
| 109 | A | C | 0.0000 | |
| 110 | M | C | 0.0000 | |
| 111 | D | C | -0.2262 | |
| 112 | Y | C | -0.1457 | |
| 113 | W | C | 0.0000 | |
| 114 | G | C | 0.0000 | |
| 115 | Q | C | -1.3943 | |
| 116 | G | C | -0.7024 | |
| 117 | T | C | 0.0000 | |
| 118 | L | C | -0.1155 | |
| 119 | V | C | 0.0000 | |
| 120 | T | C | -0.9432 | |
| 121 | V | C | 0.0000 | |
| 122 | S | C | -1.1562 | |
| 123 | S | C | -0.9435 | |
| 124 | A | C | -0.6073 | |
| 125 | S | C | -0.7027 | |
| 126 | T | C | -0.8872 | |
| 127 | K | C | -1.3258 | |
| 128 | G | C | -1.4063 | |
| 129 | P | C | 0.0000 | |
| 130 | S | C | -0.4000 | |
| 131 | V | C | 0.0000 | |
| 132 | F | C | 0.0000 | |
| 133 | P | C | -1.1756 | |
| 134 | L | C | 0.0000 | |
| 135 | A | C | -0.5953 | |
| 136 | P | C | -0.4313 | |
| 137 | C | C | 0.0000 | |
| 138 | S | C | -0.7831 | |
| 139 | R | C | -0.7401 | |
| 140 | S | C | -0.7751 | |
| 141 | T | C | -0.8055 | |
| 142 | S | C | -1.3721 | |
| 143 | E | C | -1.7331 | |
| 144 | S | C | -1.1009 | |
| 145 | T | C | -0.7784 | |
| 146 | A | C | 0.0000 | |
| 147 | A | C | 0.0000 | |
| 148 | L | C | 0.0000 | |
| 149 | G | C | 0.0000 | |
| 150 | C | C | 0.0000 | |
| 151 | L | C | 0.0000 | |
| 152 | V | C | 0.0000 | |
| 153 | K | C | 0.0000 | |
| 154 | D | C | -0.3569 | |
| 155 | Y | C | 0.0000 | |
| 156 | F | C | 0.0000 | |
| 157 | P | C | 0.0000 | |
| 158 | E | C | -0.4481 | |
| 159 | P | C | -0.7221 | |
| 160 | V | C | -0.6920 | |
| 161 | T | C | -0.6478 | |
| 162 | V | C | -0.2596 | |
| 163 | S | C | -0.5310 | |
| 164 | W | C | 0.0000 | |
| 165 | N | C | -0.9611 | |
| 166 | S | C | -0.7720 | |
| 167 | G | C | -0.5681 | |
| 168 | A | C | -0.2538 | |
| 169 | L | C | -0.0874 | |
| 170 | T | C | -0.1864 | |
| 171 | S | C | -0.1850 | |
| 172 | G | C | -0.2061 | |
| 173 | V | C | 0.1575 | |
| 174 | H | C | -0.3113 | |
| 175 | T | C | 0.0224 | |
| 176 | F | C | 0.0000 | |
| 177 | P | C | -0.2303 | |
| 178 | A | C | 0.3166 | |
| 179 | V | C | 0.6164 | |
| 180 | L | C | 1.2688 | |
| 181 | Q | C | 0.3330 | |
| 182 | S | C | -0.0527 | |
| 183 | S | C | -0.2027 | |
| 184 | G | C | 0.0402 | |
| 185 | L | C | 0.1478 | |
| 186 | Y | C | 0.5106 | |
| 187 | S | C | 0.0000 | |
| 188 | L | C | 0.0000 | |
| 189 | S | C | 0.0000 | |
| 190 | S | C | 0.0000 | |
| 191 | V | C | 0.0000 | |
| 192 | V | C | 0.0000 | |
| 193 | T | C | -0.1129 | |
| 194 | V | C | 0.0000 | |
| 195 | P | C | -0.6826 | |
| 196 | S | C | 0.0000 | |
| 197 | S | C | -0.7478 | |
| 198 | S | C | -0.8347 | |
| 199 | L | C | -1.2424 | |
| 200 | G | C | -1.5977 | |
| 201 | T | C | -1.3466 | |
| 202 | K | C | -1.7678 | |
| 203 | T | C | -1.4009 | |
| 204 | Y | C | 0.0000 | |
| 205 | T | C | 0.0000 | |
| 206 | C | C | 0.0000 | |
| 207 | N | C | -1.7095 | |
| 208 | V | C | 0.0000 | |
| 209 | D | C | -2.1367 | |
| 210 | H | C | 0.0000 | |
| 211 | K | C | -2.9111 | |
| 212 | P | C | -1.7919 | |
| 213 | S | C | -1.9593 | |
| 214 | N | C | -2.6212 | |
| 215 | T | C | -2.1278 | |
| 216 | K | C | -2.8011 | |
| 217 | V | C | -1.7321 | |
| 218 | D | C | -2.7093 | |
| 219 | K | C | -2.3295 | |
| 220 | R | C | -2.7349 | |
| 221 | V | C | 0.0000 | |
| 222 | E | C | -2.9156 | |
| 223 | S | C | 0.0000 | |
| 224 | K | C | -2.1391 | |
| 225 | Y | C | 0.0000 | |
| 226 | G | C | 0.0000 | |
| 227 | P | C | -0.8326 | |
| 228 | P | C | -0.6295 | |
| 229 | C | C | 0.0000 | |
| 230 | P | C | -0.4198 | |
| 231 | S | C | -0.3866 | |
| 232 | C | C | -0.2003 | |
| 233 | P | C | -0.5453 | |
| 234 | A | C | -0.4321 | |
| 235 | P | C | -0.5204 | |
| 236 | E | C | -0.9073 | |
| 237 | F | C | 0.4776 | |
| 238 | L | C | 0.1566 | |
| 239 | G | C | -0.6453 | |
| 240 | G | C | -0.4308 | |
| 241 | P | C | 0.0000 | |
| 242 | S | C | 0.1726 | |
| 243 | V | C | 0.0000 | |
| 244 | F | C | 1.1946 | |
| 245 | L | C | 0.8965 | |
| 246 | F | C | 1.1088 | |
| 247 | P | C | -0.2502 | |
| 248 | P | C | 0.0000 | |
| 249 | K | C | -2.2507 | |
| 250 | P | C | -1.4027 | |
| 251 | K | C | -1.1290 | |
| 252 | D | C | -1.2906 | |
| 253 | T | C | 0.0000 | |
| 254 | L | C | 0.0000 | |
| 255 | M | C | 0.2990 | |
| 256 | I | C | 1.4139 | |
| 257 | S | C | 0.0981 | |
| 258 | R | C | -1.1817 | |
| 259 | T | C | -0.7751 | |
| 260 | P | C | 0.0000 | |
| 261 | E | C | -1.3550 | |
| 262 | V | C | 0.0000 | |
| 263 | T | C | 0.1147 | |
| 264 | C | C | 0.0000 | |
| 265 | V | C | 0.0000 | |
| 266 | V | C | 0.0000 | |
| 267 | V | C | -0.7349 | |
| 268 | D | C | -1.2817 | |
| 269 | V | C | 0.0000 | |
| 270 | S | C | -2.2179 | |
| 271 | Q | C | -2.9237 | |
| 272 | E | C | -3.1507 | |
| 273 | D | C | -2.8690 | |
| 274 | P | C | -2.7626 | |
| 275 | E | C | -3.0569 | |
| 276 | V | C | -1.7841 | |
| 277 | Q | C | -1.7480 | |
| 278 | F | C | -0.9473 | |
| 279 | N | C | -1.0124 | |
| 280 | W | C | 0.0000 | |
| 281 | Y | C | -0.6375 | |
| 282 | V | C | -0.9892 | |
| 283 | D | C | -2.2421 | |
| 284 | G | C | -0.9230 | |
| 285 | V | C | 0.5885 | |
| 286 | E | C | -0.6078 | |
| 287 | V | C | -0.5317 | |
| 288 | H | C | -1.8835 | |
| 289 | N | C | -2.1790 | |
| 290 | A | C | -1.9149 | |
| 291 | K | C | -2.4236 | |
| 292 | T | C | -1.8275 | |
| 293 | K | C | -2.1506 | |
| 294 | P | C | -2.1422 | |
| 295 | R | C | -3.1481 | |
| 296 | E | C | -3.5262 | |
| 297 | E | C | -3.2651 | |
| 298 | Q | C | -1.6867 | |
| 299 | F | C | 0.7685 | |
| 300 | N | C | -0.5516 | |
| 301 | S | C | -1.2079 | |
| 302 | T | C | -1.8940 | |
| 303 | Y | C | -2.4372 | |
| 304 | R | C | -2.1999 | |
| 305 | V | C | 0.0000 | |
| 306 | V | C | 0.0000 | |
| 307 | S | C | 0.0000 | |
| 308 | V | C | 0.0000 | |
| 309 | L | C | 0.0000 | |
| 310 | T | C | -0.8254 | |
| 311 | V | C | 0.0000 | |
| 312 | L | C | 0.2691 | |
| 313 | H | C | -0.3786 | |
| 314 | Q | C | -1.2913 | |
| 315 | D | C | -1.6879 | |
| 316 | W | C | 0.0000 | |
| 317 | L | C | -1.0534 | |
| 318 | N | C | -2.1994 | |
| 319 | G | C | -2.2316 | |
| 320 | K | C | -2.5612 | |
| 321 | E | C | -2.7977 | |
| 322 | Y | C | 0.0000 | |
| 323 | K | C | -1.6780 | |
| 324 | C | C | 0.0000 | |
| 325 | K | C | -1.3168 | |
| 326 | V | C | 0.0000 | |
| 327 | S | C | -1.3277 | |
| 328 | N | C | 0.0000 | |
| 329 | K | C | -2.7591 | |
| 330 | G | C | -2.0498 | |
| 331 | L | C | -0.9941 | |
| 332 | P | C | -0.7406 | |
| 333 | S | C | -0.6615 | |
| 334 | S | C | -0.8105 | |
| 335 | I | C | -0.7400 | |
| 336 | E | C | -1.6952 | |
| 337 | K | C | -1.0552 | |
| 338 | T | C | -1.0717 | |
| 339 | I | C | -0.4028 | |
| 340 | S | C | -1.4012 | |
| 341 | K | C | -1.4240 | |
| 342 | A | C | -1.1951 | |
| 343 | K | C | -2.3326 | |
| 344 | G | C | -1.9603 | |
| 345 | Q | C | -2.1156 | |
| 346 | P | C | -1.7279 | |
| 347 | R | C | -2.0449 | |
| 348 | E | C | -2.6006 | |
| 349 | P | C | 0.0000 | |
| 350 | Q | C | -1.3044 | |
| 351 | V | C | -0.8503 | |
| 352 | Y | C | 0.0000 | |
| 353 | T | C | 0.0000 | |
| 354 | L | C | 0.0000 | |
| 355 | P | C | -0.1617 | |
| 356 | P | C | -0.7276 | |
| 357 | S | C | 0.0000 | |
| 358 | Q | C | -2.4463 | |
| 359 | E | C | -2.5850 | |
| 360 | E | C | 0.0000 | |
| 361 | M | C | -1.8047 | |
| 362 | T | C | -1.6085 | |
| 363 | K | C | -2.3676 | |
| 364 | N | C | -2.5263 | |
| 365 | Q | C | -2.3121 | |
| 366 | V | C | 0.0000 | |
| 367 | S | C | 0.0000 | |
| 368 | L | C | 0.0000 | |
| 369 | T | C | 0.0000 | |
| 370 | C | C | 0.0000 | |
| 371 | L | C | 0.0000 | |
| 372 | V | C | 0.0000 | |
| 373 | K | C | -0.4942 | |
| 374 | G | C | -0.9827 | |
| 375 | F | C | 0.0000 | |
| 376 | Y | C | -1.0190 | |
| 377 | P | C | 0.0000 | |
| 378 | S | C | -0.2252 | |
| 379 | D | C | -1.2260 | |
| 380 | I | C | -0.6332 | |
| 381 | A | C | 0.0000 | |
| 382 | V | C | 0.0000 | |
| 383 | E | C | -0.9589 | |
| 384 | W | C | 0.0000 | |
| 385 | E | C | -1.8167 | |
| 386 | S | C | -1.3433 | |
| 387 | N | C | -1.8973 | |
| 388 | G | C | -1.7811 | |
| 389 | Q | C | -2.2929 | |
| 390 | P | C | -1.8780 | |
| 391 | E | C | 0.0000 | |
| 392 | N | C | -1.9392 | |
| 393 | N | C | -1.3536 | |
| 394 | Y | C | -0.8361 | |
| 395 | K | C | -0.6663 | |
| 396 | T | C | -0.1989 | |
| 397 | T | C | 0.0000 | |
| 398 | P | C | -0.1224 | |
| 399 | P | C | 0.1666 | |
| 400 | V | C | 0.5790 | |
| 401 | L | C | 0.9317 | |
| 402 | D | C | -0.4633 | |
| 403 | S | C | -1.0976 | |
| 404 | D | C | -1.8421 | |
| 405 | G | C | -0.7535 | |
| 406 | S | C | 0.0000 | |
| 407 | F | C | 0.2120 | |
| 408 | F | C | 0.0000 | |
| 409 | L | C | 0.0000 | |
| 410 | Y | C | 0.0000 | |
| 411 | S | C | 0.0000 | |
| 412 | R | C | 0.0000 | |
| 413 | L | C | 0.0000 | |
| 414 | T | C | -0.8346 | |
| 415 | V | C | 0.0000 | |
| 416 | D | C | -2.4942 | |
| 417 | K | C | -2.7749 | |
| 418 | S | C | -2.4397 | |
| 419 | R | C | -2.2944 | |
| 420 | W | C | 0.0000 | |
| 421 | Q | C | -2.6706 | |
| 422 | E | C | -2.7995 | |
| 423 | G | C | -1.3396 | |
| 424 | N | C | -1.1733 | |
| 425 | V | C | 0.3129 | |
| 426 | F | C | 0.0000 | |
| 427 | S | C | 0.0000 | |
| 428 | C | C | 0.0000 | |
| 429 | S | C | 0.0000 | |
| 430 | V | C | 0.0000 | |
| 431 | M | C | 0.0000 | |
| 432 | H | C | 0.0000 | |
| 433 | E | C | -1.0556 | |
| 434 | A | C | -1.4816 | |
| 435 | L | C | -1.4017 | |
| 436 | H | C | -1.7328 | |
| 437 | N | C | -1.6337 | |
| 438 | H | C | -0.9005 | |
| 439 | Y | C | -0.4399 | |
| 440 | T | C | -0.7918 | |
| 441 | Q | C | -1.2803 | |
| 442 | K | C | -0.8889 | |
| 443 | S | C | -0.0970 | |
| 444 | L | C | 0.0000 | |
| 445 | S | C | 0.0000 | |
| 446 | L | C | -0.3531 | |
| 447 | S | C | -0.2104 | |
| 448 | L | C | 0.8769 | |
| 449 | G | C | -0.7308 | |
| 450 | K | C | -1.5931 | |
| 1 | Q | D | -1.4560 | |
| 2 | V | D | -0.9247 | |
| 3 | Q | D | -1.2278 | |
| 4 | L | D | 0.0000 | |
| 5 | V | D | -0.2389 | |
| 6 | Q | D | 0.0000 | |
| 7 | S | D | -0.6002 | |
| 8 | G | D | -0.8226 | |
| 9 | A | D | -0.7379 | |
| 10 | E | D | -1.2455 | |
| 11 | V | D | -0.7447 | |
| 12 | K | D | -1.6739 | |
| 13 | K | D | -2.4384 | |
| 14 | P | D | -2.1850 | |
| 15 | G | D | -1.5927 | |
| 16 | A | D | -1.2201 | |
| 17 | S | D | -1.3954 | |
| 18 | V | D | 0.0000 | |
| 19 | K | D | -1.9762 | |
| 20 | V | D | 0.0000 | |
| 21 | S | D | -0.6450 | |
| 22 | C | D | 0.0000 | |
| 23 | K | D | -1.1992 | |
| 24 | A | D | 0.0000 | |
| 25 | S | D | -1.1147 | |
| 26 | G | D | -1.2149 | |
| 27 | F | D | -1.3488 | |
| 28 | N | D | -2.1451 | |
| 29 | I | D | 0.0000 | |
| 30 | K | D | -2.7057 | |
| 31 | D | D | -2.7746 | |
| 32 | T | D | 0.0000 | |
| 33 | Y | D | -0.0043 | |
| 34 | I | D | 0.0000 | |
| 35 | H | D | 0.0000 | |
| 36 | W | D | 0.0000 | |
| 37 | V | D | 0.0000 | |
| 38 | R | D | 0.0000 | |
| 39 | Q | D | -0.7187 | |
| 40 | A | D | -1.0790 | |
| 41 | P | D | -0.8901 | |
| 42 | G | D | -1.3221 | |
| 43 | Q | D | -2.0248 | |
| 44 | R | D | -1.7363 | |
| 45 | L | D | 0.0000 | |
| 46 | E | D | -0.9750 | |
| 47 | W | D | 0.0000 | |
| 48 | M | D | 0.0000 | |
| 49 | G | D | 0.0000 | |
| 50 | R | D | -0.1899 | |
| 51 | I | D | 0.0000 | |
| 52 | D | D | -0.8415 | |
| 53 | P | D | 0.0000 | |
| 54 | A | D | -1.5999 | |
| 55 | N | D | -1.3589 | |
| 56 | G | D | -0.8093 | |
| 57 | Y | D | 0.3471 | |
| 58 | T | D | -0.0582 | |
| 59 | K | D | -0.5480 | |
| 60 | Y | D | -1.0448 | |
| 61 | D | D | -1.5581 | |
| 62 | P | D | -1.8996 | |
| 63 | K | D | -2.4024 | |
| 64 | F | D | 0.0000 | |
| 65 | Q | D | -2.2701 | |
| 66 | G | D | -1.5785 | |
| 67 | R | D | -1.5177 | |
| 68 | V | D | 0.0000 | |
| 69 | T | D | -0.9743 | |
| 70 | I | D | 0.0000 | |
| 71 | T | D | -0.2852 | |
| 72 | A | D | -0.8002 | |
| 73 | D | D | -1.1797 | |
| 74 | T | D | -1.2828 | |
| 75 | S | D | -0.4932 | |
| 76 | A | D | -0.5983 | |
| 77 | S | D | -1.1063 | |
| 78 | T | D | 0.0000 | |
| 79 | A | D | 0.0000 | |
| 80 | Y | D | -0.6818 | |
| 81 | M | D | 0.0000 | |
| 82 | E | D | -1.6325 | |
| 83 | L | D | 0.0000 | |
| 84 | S | D | -1.2168 | |
| 85 | S | D | -1.2095 | |
| 86 | L | D | 0.0000 | |
| 87 | R | D | -3.0781 | |
| 88 | S | D | -2.3619 | |
| 89 | E | D | -2.5428 | |
| 90 | D | D | 0.0000 | |
| 91 | T | D | -0.9692 | |
| 92 | A | D | 0.0000 | |
| 93 | V | D | 0.1790 | |
| 94 | Y | D | 0.0000 | |
| 95 | Y | D | 0.0000 | |
| 96 | C | D | 0.0000 | |
| 97 | A | D | 0.0000 | |
| 98 | R | D | 0.0000 | |
| 99 | E | D | 0.0000 | |
| 100 | G | D | 0.0000 | |
| 101 | Y | D | 1.2363 | |
| 102 | Y | D | 1.5657 | |
| 103 | G | D | -0.0285 | |
| 104 | N | D | -0.5460 | |
| 105 | Y | D | 1.1991 | |
| 106 | G | D | 1.3426 | |
| 107 | V | D | 2.3569 | |
| 108 | Y | D | 1.8285 | |
| 109 | A | D | 0.0000 | |
| 110 | M | D | 0.0000 | |
| 111 | D | D | 0.0000 | |
| 112 | Y | D | 0.2584 | |
| 113 | W | D | -0.2169 | |
| 114 | G | D | 0.0000 | |
| 115 | Q | D | -1.4681 | |
| 116 | G | D | -0.7318 | |
| 117 | T | D | 0.0000 | |
| 118 | L | D | -0.0740 | |
| 119 | V | D | 0.0000 | |
| 120 | T | D | 0.0000 | |
| 121 | V | D | 0.0000 | |
| 122 | S | D | -1.1435 | |
| 123 | S | D | -0.9318 | |
| 124 | A | D | -0.5894 | |
| 125 | S | D | -0.6595 | |
| 126 | T | D | -0.7991 | |
| 127 | K | D | -1.1696 | |
| 128 | G | D | -1.3416 | |
| 129 | P | D | 0.0000 | |
| 130 | S | D | -0.3770 | |
| 131 | V | D | 0.0000 | |
| 132 | F | D | 0.0000 | |
| 133 | P | D | -1.2058 | |
| 134 | L | D | 0.0000 | |
| 135 | A | D | -0.7474 | |
| 136 | P | D | -0.5117 | |
| 137 | C | D | 0.0000 | |
| 138 | S | D | -0.8084 | |
| 139 | R | D | 0.0000 | |
| 140 | S | D | -0.7422 | |
| 141 | T | D | -0.7616 | |
| 142 | S | D | -1.0670 | |
| 143 | E | D | -1.7271 | |
| 144 | S | D | -1.1142 | |
| 145 | T | D | -0.7717 | |
| 146 | A | D | 0.0000 | |
| 147 | A | D | 0.0000 | |
| 148 | L | D | 0.0000 | |
| 149 | G | D | 0.0000 | |
| 150 | C | D | 0.0000 | |
| 151 | L | D | 0.0000 | |
| 152 | V | D | 0.0000 | |
| 153 | K | D | 0.0000 | |
| 154 | D | D | -0.3280 | |
| 155 | Y | D | 0.0000 | |
| 156 | F | D | 0.0000 | |
| 157 | P | D | 0.0000 | |
| 158 | E | D | -0.4355 | |
| 159 | P | D | -0.7136 | |
| 160 | V | D | -0.7193 | |
| 161 | T | D | -0.6836 | |
| 162 | V | D | -0.2805 | |
| 163 | S | D | -0.5228 | |
| 164 | W | D | 0.0000 | |
| 165 | N | D | -0.9562 | |
| 166 | S | D | -0.7568 | |
| 167 | G | D | -0.5488 | |
| 168 | A | D | -0.2374 | |
| 169 | L | D | -0.0621 | |
| 170 | T | D | -0.1616 | |
| 171 | S | D | -0.1614 | |
| 172 | G | D | -0.1540 | |
| 173 | V | D | 0.2010 | |
| 174 | H | D | -0.2860 | |
| 175 | T | D | 0.0148 | |
| 176 | F | D | 0.0000 | |
| 177 | P | D | -0.2843 | |
| 178 | A | D | 0.2897 | |
| 179 | V | D | 0.5922 | |
| 180 | L | D | 1.2558 | |
| 181 | Q | D | 0.3264 | |
| 182 | S | D | -0.0583 | |
| 183 | S | D | -0.2099 | |
| 184 | G | D | 0.0239 | |
| 185 | L | D | 0.1762 | |
| 186 | Y | D | 0.5424 | |
| 187 | S | D | 0.0000 | |
| 188 | L | D | 0.0000 | |
| 189 | S | D | 0.0000 | |
| 190 | S | D | 0.0000 | |
| 191 | V | D | 0.0000 | |
| 192 | V | D | 0.0000 | |
| 193 | T | D | -0.0929 | |
| 194 | V | D | 0.0000 | |
| 195 | P | D | -0.6683 | |
| 196 | S | D | 0.0000 | |
| 197 | S | D | -0.7353 | |
| 198 | S | D | -0.7883 | |
| 199 | L | D | -1.1903 | |
| 200 | G | D | 0.0000 | |
| 201 | T | D | -1.2730 | |
| 202 | K | D | -1.6777 | |
| 203 | T | D | -1.3679 | |
| 204 | Y | D | 0.0000 | |
| 205 | T | D | -1.9182 | |
| 206 | C | D | 0.0000 | |
| 207 | N | D | -1.7616 | |
| 208 | V | D | 0.0000 | |
| 209 | D | D | -2.2465 | |
| 210 | H | D | 0.0000 | |
| 211 | K | D | -2.9193 | |
| 212 | P | D | -1.7546 | |
| 213 | S | D | -1.9220 | |
| 214 | N | D | -2.6246 | |
| 215 | T | D | -2.1392 | |
| 216 | K | D | -2.8467 | |
| 217 | V | D | -1.7790 | |
| 218 | D | D | -2.7699 | |
| 219 | K | D | -2.4212 | |
| 220 | R | D | -2.9029 | |
| 221 | V | D | 0.0000 | |
| 222 | E | D | -3.0201 | |
| 223 | S | D | 0.0000 | |
| 224 | K | D | -2.6861 | |
| 225 | Y | D | 0.0000 | |
| 226 | G | D | 0.0000 | |
| 227 | P | D | -0.7942 | |
| 228 | P | D | -0.6376 | |
| 229 | C | D | 0.0000 | |
| 230 | P | D | -0.4341 | |
| 231 | S | D | -0.5482 | |
| 232 | C | D | -0.1680 | |
| 233 | P | D | -0.5304 | |
| 234 | A | D | -0.5096 | |
| 235 | P | D | -0.5632 | |
| 236 | E | D | -0.9996 | |
| 237 | F | D | 0.3001 | |
| 238 | L | D | 0.2033 | |
| 239 | G | D | -0.6518 | |
| 240 | G | D | -0.4571 | |
| 241 | P | D | 0.0000 | |
| 242 | S | D | 0.0000 | |
| 243 | V | D | 0.0000 | |
| 244 | F | D | 0.8180 | |
| 245 | L | D | 0.7464 | |
| 246 | F | D | 1.1338 | |
| 247 | P | D | -0.0896 | |
| 248 | P | D | 0.0000 | |
| 249 | K | D | -2.2123 | |
| 250 | P | D | -1.3720 | |
| 251 | K | D | -1.1368 | |
| 252 | D | D | -1.2851 | |
| 253 | T | D | 0.0000 | |
| 254 | L | D | 0.0000 | |
| 255 | M | D | 0.2708 | |
| 256 | I | D | 1.4288 | |
| 257 | S | D | 0.1073 | |
| 258 | R | D | -1.1581 | |
| 259 | T | D | -0.7399 | |
| 260 | P | D | 0.0000 | |
| 261 | E | D | -1.3064 | |
| 262 | V | D | 0.0000 | |
| 263 | T | D | 0.1559 | |
| 264 | C | D | 0.0000 | |
| 265 | V | D | 0.0000 | |
| 266 | V | D | 0.0000 | |
| 267 | V | D | 0.0000 | |
| 268 | D | D | -1.0440 | |
| 269 | V | D | 0.0000 | |
| 270 | S | D | -2.1832 | |
| 271 | Q | D | -2.8267 | |
| 272 | E | D | -3.1857 | |
| 273 | D | D | -2.7543 | |
| 274 | P | D | -2.7479 | |
| 275 | E | D | -3.0603 | |
| 276 | V | D | -1.8036 | |
| 277 | Q | D | -1.7291 | |
| 278 | F | D | -0.9403 | |
| 279 | N | D | -1.0261 | |
| 280 | W | D | 0.0000 | |
| 281 | Y | D | -0.4580 | |
| 282 | V | D | -0.7177 | |
| 283 | D | D | -1.9444 | |
| 284 | G | D | -0.7494 | |
| 285 | V | D | 0.7311 | |
| 286 | E | D | -0.4638 | |
| 287 | V | D | -0.4630 | |
| 288 | H | D | -1.8509 | |
| 289 | N | D | -2.1614 | |
| 290 | A | D | -1.9158 | |
| 291 | K | D | -2.3953 | |
| 292 | T | D | -1.8079 | |
| 293 | K | D | -2.2454 | |
| 294 | P | D | -2.3592 | |
| 295 | R | D | -3.5826 | |
| 296 | E | D | -3.8985 | |
| 297 | E | D | -3.2654 | |
| 298 | Q | D | -1.2774 | |
| 299 | F | D | 1.0227 | |
| 300 | N | D | -0.3701 | |
| 301 | S | D | -1.0571 | |
| 302 | T | D | -1.8198 | |
| 303 | Y | D | -2.5837 | |
| 304 | R | D | -2.5049 | |
| 305 | V | D | 0.0000 | |
| 306 | V | D | -0.9688 | |
| 307 | S | D | 0.0000 | |
| 308 | V | D | 0.0000 | |
| 309 | L | D | 0.0000 | |
| 310 | T | D | -0.7925 | |
| 311 | V | D | 0.0000 | |
| 312 | L | D | 0.4593 | |
| 313 | H | D | -0.3156 | |
| 314 | Q | D | -1.2508 | |
| 315 | D | D | -1.5381 | |
| 316 | W | D | 0.0000 | |
| 317 | L | D | -1.0288 | |
| 318 | N | D | -2.0953 | |
| 319 | G | D | -2.0408 | |
| 320 | K | D | -2.2375 | |
| 321 | E | D | -1.9951 | |
| 322 | Y | D | 0.0000 | |
| 323 | K | D | -1.5758 | |
| 324 | C | D | 0.0000 | |
| 325 | K | D | -1.4949 | |
| 326 | V | D | 0.0000 | |
| 327 | S | D | -1.3553 | |
| 328 | N | D | 0.0000 | |
| 329 | K | D | -2.7022 | |
| 330 | G | D | -1.9872 | |
| 331 | L | D | -1.0126 | |
| 332 | P | D | -0.7044 | |
| 333 | S | D | -0.7213 | |
| 334 | S | D | -0.9216 | |
| 335 | I | D | -0.9533 | |
| 336 | E | D | -2.1906 | |
| 337 | K | D | -1.3697 | |
| 338 | T | D | -1.0265 | |
| 339 | I | D | -0.1577 | |
| 340 | S | D | -1.0852 | |
| 341 | K | D | -1.2809 | |
| 342 | A | D | -1.1847 | |
| 343 | K | D | -2.3381 | |
| 344 | G | D | -1.9613 | |
| 345 | Q | D | -2.1107 | |
| 346 | P | D | -1.7206 | |
| 347 | R | D | -2.0341 | |
| 348 | E | D | -2.6224 | |
| 349 | P | D | 0.0000 | |
| 350 | Q | D | -1.4063 | |
| 351 | V | D | 0.0000 | |
| 352 | Y | D | 0.0000 | |
| 353 | T | D | -0.7687 | |
| 354 | L | D | 0.0000 | |
| 355 | P | D | -0.1628 | |
| 356 | P | D | -0.7254 | |
| 357 | S | D | 0.0000 | |
| 358 | Q | D | -2.4592 | |
| 359 | E | D | -2.5708 | |
| 360 | E | D | 0.0000 | |
| 361 | M | D | -1.8211 | |
| 362 | T | D | -1.6352 | |
| 363 | K | D | -2.4343 | |
| 364 | N | D | -2.5631 | |
| 365 | Q | D | -2.3283 | |
| 366 | V | D | 0.0000 | |
| 367 | S | D | 0.0000 | |
| 368 | L | D | 0.0000 | |
| 369 | T | D | 0.0000 | |
| 370 | C | D | 0.0000 | |
| 371 | L | D | 0.0000 | |
| 372 | V | D | 0.0000 | |
| 373 | K | D | -0.5579 | |
| 374 | G | D | -1.0060 | |
| 375 | F | D | 0.0000 | |
| 376 | Y | D | -1.0011 | |
| 377 | P | D | 0.0000 | |
| 378 | S | D | -0.1771 | |
| 379 | D | D | -1.1031 | |
| 380 | I | D | -0.5788 | |
| 381 | A | D | 0.0000 | |
| 382 | V | D | 0.0000 | |
| 383 | E | D | -1.1944 | |
| 384 | W | D | 0.0000 | |
| 385 | E | D | -1.8410 | |
| 386 | S | D | -1.3373 | |
| 387 | N | D | -1.8852 | |
| 388 | G | D | -1.7782 | |
| 389 | Q | D | -2.3149 | |
| 390 | P | D | -1.9712 | |
| 391 | E | D | -1.8726 | |
| 392 | N | D | -2.0720 | |
| 393 | N | D | -1.4292 | |
| 394 | Y | D | -1.0341 | |
| 395 | K | D | -0.9241 | |
| 396 | T | D | -0.3454 | |
| 397 | T | D | 0.0000 | |
| 398 | P | D | -0.1480 | |
| 399 | P | D | 0.1773 | |
| 400 | V | D | 0.6124 | |
| 401 | L | D | 0.9152 | |
| 402 | D | D | -0.4078 | |
| 403 | S | D | -1.0616 | |
| 404 | D | D | -1.8395 | |
| 405 | G | D | -0.7554 | |
| 406 | S | D | 0.0000 | |
| 407 | F | D | 0.2195 | |
| 408 | F | D | 0.0000 | |
| 409 | L | D | 0.0000 | |
| 410 | Y | D | 0.0000 | |
| 411 | S | D | 0.0000 | |
| 412 | R | D | 0.0000 | |
| 413 | L | D | 0.0000 | |
| 414 | T | D | -0.8919 | |
| 415 | V | D | 0.0000 | |
| 416 | D | D | -2.5185 | |
| 417 | K | D | -2.7764 | |
| 418 | S | D | -2.4026 | |
| 419 | R | D | -2.2142 | |
| 420 | W | D | 0.0000 | |
| 421 | Q | D | -2.6144 | |
| 422 | E | D | -2.7440 | |
| 423 | G | D | -1.2866 | |
| 424 | N | D | -1.0882 | |
| 425 | V | D | 0.3696 | |
| 426 | F | D | 0.0000 | |
| 427 | S | D | 0.0000 | |
| 428 | C | D | 0.0000 | |
| 429 | S | D | 0.0000 | |
| 430 | V | D | 0.0000 | |
| 431 | M | D | 0.0000 | |
| 432 | H | D | 0.0000 | |
| 433 | E | D | -1.0593 | |
| 434 | A | D | -1.4933 | |
| 435 | L | D | -1.4279 | |
| 436 | H | D | -1.7554 | |
| 437 | N | D | -1.6644 | |
| 438 | H | D | -0.9498 | |
| 439 | Y | D | -0.5120 | |
| 440 | T | D | -0.8974 | |
| 441 | Q | D | -1.4539 | |
| 442 | K | D | -1.2412 | |
| 443 | S | D | -0.2701 | |
| 444 | L | D | 0.0000 | |
| 445 | S | D | 0.0000 | |
| 446 | L | D | -0.3568 | |
| 447 | S | D | -0.2100 | |
| 448 | L | D | 0.8724 | |
| 449 | G | D | -0.7412 | |
| 450 | K | D | -1.5951 |
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 | -0.7102 | 3.5198 | View | CSV | PDB |
| 4.5 | -0.7635 | 3.5093 | View | CSV | PDB |
| 5.0 | -0.8273 | 3.5025 | View | CSV | PDB |
| 5.5 | -0.8889 | 3.5097 | View | CSV | PDB |
| 6.0 | -0.9344 | 3.5335 | View | CSV | PDB |
| 6.5 | -0.9529 | 3.5749 | View | CSV | PDB |
| 7.0 | -0.9437 | 3.6353 | View | CSV | PDB |
| 7.5 | -0.9155 | 3.7111 | View | CSV | PDB |
| 8.0 | -0.877 | 3.7965 | View | CSV | PDB |
| 8.5 | -0.832 | 3.882 | View | CSV | PDB |
| 9.0 | -0.781 | 3.9619 | 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