| Chain sequence(s) |
A: DIQMTQSPSSLSASVGDRVTITCRTSQSLSSYTHWYQQKPGKAPKLLIYAASSRGSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
C: QVQLQQSGPGLVKPSQTLSLTCAISGDSVSSYNAVWNWIRQSPSRGLEWLGRTYYRSGWYNDYAESVKSRITINPDTSKNQFSLQLNSVTPEDTAVYYCARSGHITVFGVNVDAFDMWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK B: DIQMTQSPSSLSASVGDRVTITCRTSQSLSSYTHWYQQKPGKAPKLLIYAASSRGSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSRTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC D: QVQLQQSGPGLVKPSQTLSLTCAISGDSVSSYNAVWNWIRQSPSRGLEWLGRTYYRSGWYNDYAESVKSRITINPDTSKNQFSLQLNSVTPEDTAVYYCARSGHITVFGVNVDAFDMWGQGTMVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:15:54)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/65294b27571d35c/tmp/folded.pdb (00:15:54)
[INFO] Main: Simulation completed successfully. (00:21:56)
|
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 | -2.3658 | |
| 2 | I | A | -1.7877 | |
| 3 | Q | A | -2.2056 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -1.3597 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.6993 | |
| 8 | P | A | 0.0000 | |
| 9 | S | A | -1.0851 | |
| 10 | S | A | -0.9321 | |
| 11 | L | A | -0.5612 | |
| 12 | S | A | -0.5524 | |
| 13 | A | A | -0.6473 | |
| 14 | S | A | -0.5456 | |
| 15 | V | A | 0.1039 | |
| 16 | G | A | -0.4265 | |
| 17 | D | A | -1.3308 | |
| 18 | R | A | -2.0257 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.7433 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.8408 | |
| 23 | C | A | 0.0000 | |
| 24 | R | A | -2.6830 | |
| 25 | T | A | 0.0000 | |
| 26 | S | A | -1.8728 | |
| 27 | Q | A | -2.0447 | |
| 28 | S | A | -1.1043 | |
| 29 | L | A | -0.1807 | |
| 30 | S | A | -0.4697 | |
| 31 | S | A | -0.1173 | |
| 32 | Y | A | 0.3015 | |
| 33 | T | A | 0.0000 | |
| 34 | H | A | 0.0000 | |
| 35 | W | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | Q | A | 0.0000 | |
| 38 | Q | A | 0.0000 | |
| 39 | K | A | -1.8227 | |
| 40 | P | A | -1.3898 | |
| 41 | G | A | -1.5616 | |
| 42 | K | A | -2.5323 | |
| 43 | A | A | -1.6282 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.5175 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | -0.0578 | |
| 50 | A | A | -0.0644 | |
| 51 | A | A | 0.0000 | |
| 52 | S | A | -0.5724 | |
| 53 | S | A | -0.5877 | |
| 54 | R | A | -1.0823 | |
| 55 | G | A | -0.8256 | |
| 56 | S | A | -0.8015 | |
| 57 | G | A | -0.6937 | |
| 58 | V | A | -0.6692 | |
| 59 | P | A | -0.5683 | |
| 60 | S | A | -0.6249 | |
| 61 | R | A | -0.7521 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | -0.5519 | |
| 64 | G | A | 0.0000 | |
| 65 | S | A | -0.6489 | |
| 66 | G | A | -1.0882 | |
| 67 | S | A | -0.9657 | |
| 68 | G | A | -1.0621 | |
| 69 | T | A | -1.6058 | |
| 70 | D | A | -2.0071 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.5748 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.1966 | |
| 77 | S | A | -0.8769 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -0.7205 | |
| 80 | P | A | -1.0841 | |
| 81 | E | A | -1.9667 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -0.8532 | |
| 86 | Y | A | 0.0000 | |
| 87 | Y | A | 0.0000 | |
| 88 | C | A | 0.0000 | |
| 89 | Q | A | 0.0000 | |
| 90 | Q | A | 0.0000 | |
| 91 | S | A | -0.8163 | |
| 92 | R | A | -1.7169 | |
| 93 | T | A | -1.3252 | |
| 94 | F | A | -0.6701 | |
| 95 | G | A | 0.0000 | |
| 96 | Q | A | -1.8117 | |
| 97 | G | A | 0.0000 | |
| 98 | T | A | 0.0000 | |
| 99 | K | A | -1.4616 | |
| 100 | V | A | 0.0000 | |
| 101 | E | A | -0.8939 | |
| 102 | I | A | 0.0000 | |
| 103 | K | A | -0.9850 | |
| 104 | R | A | -0.6350 | |
| 105 | T | A | -0.0964 | |
| 106 | V | A | -0.1377 | |
| 107 | A | A | -0.1598 | |
| 108 | A | A | -0.1265 | |
| 109 | P | A | 0.0000 | |
| 110 | S | A | -0.0990 | |
| 111 | V | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | F | A | 0.0000 | |
| 115 | P | A | -0.6008 | |
| 116 | P | A | 0.0000 | |
| 117 | S | A | -1.6767 | |
| 118 | D | A | -2.9140 | |
| 119 | E | A | -2.5882 | |
| 120 | Q | A | 0.0000 | |
| 121 | L | A | -2.1853 | |
| 122 | K | A | -2.7281 | |
| 123 | S | A | -1.6787 | |
| 124 | G | A | -1.2101 | |
| 125 | T | A | -0.9391 | |
| 126 | A | A | 0.0000 | |
| 127 | S | A | 0.0000 | |
| 128 | V | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | C | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | N | A | 0.0000 | |
| 134 | N | A | -0.3849 | |
| 135 | F | A | 0.0000 | |
| 136 | Y | A | 0.0000 | |
| 137 | P | A | -1.6324 | |
| 138 | R | A | -2.8057 | |
| 139 | E | A | -3.1367 | |
| 140 | A | A | -2.2284 | |
| 141 | K | A | -2.4502 | |
| 142 | V | A | -0.8405 | |
| 143 | Q | A | -0.5771 | |
| 144 | W | A | 0.0000 | |
| 145 | K | A | 0.0000 | |
| 146 | V | A | 0.0000 | |
| 147 | D | A | -1.1579 | |
| 148 | N | A | 0.0000 | |
| 149 | A | A | -0.2456 | |
| 150 | L | A | -0.2197 | |
| 151 | Q | A | -0.6720 | |
| 152 | S | A | -0.8854 | |
| 153 | G | A | -1.2251 | |
| 154 | N | A | -1.4927 | |
| 155 | S | A | -1.3120 | |
| 156 | Q | A | -1.2462 | |
| 157 | E | A | -1.5580 | |
| 158 | S | A | -0.7486 | |
| 159 | V | A | -0.6441 | |
| 160 | T | A | -0.8908 | |
| 161 | E | A | -1.7991 | |
| 162 | Q | A | 0.0000 | |
| 163 | D | A | 0.0000 | |
| 164 | S | A | -1.1629 | |
| 165 | K | A | -1.2720 | |
| 166 | D | A | -0.5001 | |
| 167 | S | A | 0.0000 | |
| 168 | T | A | 0.0000 | |
| 169 | Y | A | 0.0000 | |
| 170 | S | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | S | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | T | A | -0.6235 | |
| 175 | L | A | 0.0000 | |
| 176 | T | A | -0.5845 | |
| 177 | L | A | -0.7241 | |
| 178 | S | A | -0.9488 | |
| 179 | K | A | -2.0214 | |
| 180 | A | A | -1.7550 | |
| 181 | D | A | -2.2071 | |
| 182 | Y | A | 0.0000 | |
| 183 | E | A | -3.4896 | |
| 184 | K | A | -3.4973 | |
| 185 | H | A | -2.9069 | |
| 186 | K | A | -3.1789 | |
| 187 | V | A | 0.0000 | |
| 188 | Y | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | C | A | 0.0000 | |
| 191 | E | A | 0.0000 | |
| 192 | V | A | 0.0000 | |
| 193 | T | A | -0.9955 | |
| 194 | H | A | 0.0000 | |
| 195 | Q | A | -1.7788 | |
| 196 | G | A | 0.0000 | |
| 197 | L | A | -0.1232 | |
| 198 | S | A | -0.1404 | |
| 199 | S | A | 0.1015 | |
| 200 | P | A | -0.2056 | |
| 201 | V | A | 0.3161 | |
| 202 | T | A | 0.1099 | |
| 203 | K | A | -0.5747 | |
| 204 | S | A | 0.0000 | |
| 205 | F | A | 0.0000 | |
| 206 | N | A | -1.6396 | |
| 207 | R | A | -2.3584 | |
| 208 | G | A | -1.8390 | |
| 209 | E | A | -1.9641 | |
| 210 | C | A | -0.8878 | |
| 1 | D | B | -2.3079 | |
| 2 | I | B | -1.7152 | |
| 3 | Q | B | -2.2052 | |
| 4 | M | B | 0.0000 | |
| 5 | T | B | -1.3614 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.7093 | |
| 8 | P | B | -0.6788 | |
| 9 | S | B | -1.0098 | |
| 10 | S | B | -0.8885 | |
| 11 | L | B | -0.6099 | |
| 12 | S | B | -0.7673 | |
| 13 | A | B | -0.8261 | |
| 14 | S | B | -0.7834 | |
| 15 | V | B | -0.1184 | |
| 16 | G | B | -0.4971 | |
| 17 | D | B | -1.4039 | |
| 18 | R | B | -2.0210 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.5703 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.7801 | |
| 23 | C | B | 0.0000 | |
| 24 | R | B | -2.6898 | |
| 25 | T | B | 0.0000 | |
| 26 | S | B | -1.8798 | |
| 27 | Q | B | -2.0435 | |
| 28 | S | B | -1.0984 | |
| 29 | L | B | -0.1731 | |
| 30 | S | B | -0.4678 | |
| 31 | S | B | -0.1206 | |
| 32 | Y | B | 0.2923 | |
| 33 | T | B | 0.0000 | |
| 34 | H | B | 0.0000 | |
| 35 | W | B | 0.0000 | |
| 36 | Y | B | 0.0000 | |
| 37 | Q | B | 0.0000 | |
| 38 | Q | B | 0.0000 | |
| 39 | K | B | -1.6677 | |
| 40 | P | B | -1.2987 | |
| 41 | G | B | -1.6715 | |
| 42 | K | B | -2.5507 | |
| 43 | A | B | -1.6475 | |
| 44 | P | B | 0.0000 | |
| 45 | K | B | -1.6546 | |
| 46 | L | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | Y | B | -0.0395 | |
| 50 | A | B | 0.0000 | |
| 51 | A | B | 0.0000 | |
| 52 | S | B | -0.5453 | |
| 53 | S | B | -0.5402 | |
| 54 | R | B | -1.0239 | |
| 55 | G | B | -0.8438 | |
| 56 | S | B | -0.8402 | |
| 57 | G | B | -0.7471 | |
| 58 | V | B | 0.0000 | |
| 59 | P | B | -0.5743 | |
| 60 | S | B | -0.6235 | |
| 61 | R | B | -0.7646 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.5408 | |
| 64 | G | B | 0.0000 | |
| 65 | S | B | -0.6497 | |
| 66 | G | B | -1.0915 | |
| 67 | S | B | -0.9622 | |
| 68 | G | B | -1.0562 | |
| 69 | T | B | -1.5972 | |
| 70 | D | B | -1.9854 | |
| 71 | F | B | 0.0000 | |
| 72 | T | B | -0.6879 | |
| 73 | L | B | 0.0000 | |
| 74 | T | B | -0.5720 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.1761 | |
| 77 | S | B | -0.9148 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | -0.5383 | |
| 80 | P | B | -0.7678 | |
| 81 | E | B | -1.2596 | |
| 82 | D | B | 0.0000 | |
| 83 | F | B | -0.8276 | |
| 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 | Q | B | 0.0000 | |
| 90 | Q | B | 0.0000 | |
| 91 | S | B | -0.6376 | |
| 92 | R | B | -1.3499 | |
| 93 | T | B | -1.1496 | |
| 94 | F | B | -0.5961 | |
| 95 | G | B | 0.0000 | |
| 96 | Q | B | -1.8040 | |
| 97 | G | B | 0.0000 | |
| 98 | T | B | 0.0000 | |
| 99 | K | B | -1.3849 | |
| 100 | V | B | 0.0000 | |
| 101 | E | B | -0.8976 | |
| 102 | I | B | 0.0000 | |
| 103 | K | B | -1.3458 | |
| 104 | R | B | -0.6825 | |
| 105 | T | B | -0.0819 | |
| 106 | V | B | 0.0212 | |
| 107 | A | B | -0.0081 | |
| 108 | A | B | -0.0643 | |
| 109 | P | B | 0.0000 | |
| 110 | S | B | -0.0795 | |
| 111 | V | B | 0.0000 | |
| 112 | F | B | 0.0000 | |
| 113 | I | B | 0.0000 | |
| 114 | F | B | 0.0000 | |
| 115 | P | B | -0.6128 | |
| 116 | P | B | 0.0000 | |
| 117 | S | B | -1.6036 | |
| 118 | D | B | -2.7735 | |
| 119 | E | B | -2.5166 | |
| 120 | Q | B | 0.0000 | |
| 121 | L | B | -2.1354 | |
| 122 | K | B | -2.7130 | |
| 123 | S | B | -1.6891 | |
| 124 | G | B | -1.2698 | |
| 125 | T | B | -0.9777 | |
| 126 | A | B | 0.0000 | |
| 127 | S | B | 0.0000 | |
| 128 | V | B | 0.0000 | |
| 129 | V | B | 0.0000 | |
| 130 | C | B | 0.0000 | |
| 131 | L | B | 0.0000 | |
| 132 | L | B | 0.0000 | |
| 133 | N | B | 0.0000 | |
| 134 | N | B | -0.2433 | |
| 135 | F | B | 0.0000 | |
| 136 | Y | B | 0.0000 | |
| 137 | P | B | -1.3960 | |
| 138 | R | B | -2.2358 | |
| 139 | E | B | -2.8917 | |
| 140 | A | B | -2.1037 | |
| 141 | K | B | -2.4356 | |
| 142 | V | B | -0.9107 | |
| 143 | Q | B | -0.6405 | |
| 144 | W | B | 0.0000 | |
| 145 | K | B | 0.0000 | |
| 146 | V | B | 0.0000 | |
| 147 | D | B | -1.0316 | |
| 148 | N | B | -0.5135 | |
| 149 | A | B | -0.2130 | |
| 150 | L | B | -0.2025 | |
| 151 | Q | B | -0.4741 | |
| 152 | S | B | -0.6377 | |
| 153 | G | B | -0.8580 | |
| 154 | N | B | -0.7397 | |
| 155 | S | B | -0.9419 | |
| 156 | Q | B | -1.0753 | |
| 157 | E | B | -1.5552 | |
| 158 | S | B | -0.7031 | |
| 159 | V | B | -0.4740 | |
| 160 | T | B | 0.0000 | |
| 161 | E | B | -1.3597 | |
| 162 | Q | B | 0.0000 | |
| 163 | D | B | 0.0000 | |
| 164 | S | B | -0.8284 | |
| 165 | K | B | -0.8958 | |
| 166 | D | B | 0.0000 | |
| 167 | S | B | 0.0000 | |
| 168 | T | B | 0.0000 | |
| 169 | Y | B | 0.0000 | |
| 170 | S | B | 0.0000 | |
| 171 | L | B | 0.0000 | |
| 172 | S | B | 0.0000 | |
| 173 | S | B | 0.0000 | |
| 174 | T | B | -0.5071 | |
| 175 | L | B | 0.0000 | |
| 176 | T | B | -0.3745 | |
| 177 | L | B | -0.5576 | |
| 178 | S | B | -0.9473 | |
| 179 | K | B | -2.0100 | |
| 180 | A | B | -1.6989 | |
| 181 | D | B | -2.1482 | |
| 182 | Y | B | 0.0000 | |
| 183 | E | B | -3.0949 | |
| 184 | K | B | -3.2434 | |
| 185 | H | B | -2.4655 | |
| 186 | K | B | -2.3452 | |
| 187 | V | B | -0.9429 | |
| 188 | Y | B | 0.0000 | |
| 189 | A | B | 0.0000 | |
| 190 | C | B | 0.0000 | |
| 191 | E | B | 0.0000 | |
| 192 | V | B | 0.0000 | |
| 193 | T | B | -1.0259 | |
| 194 | H | B | 0.0000 | |
| 195 | Q | B | -1.7139 | |
| 196 | G | B | 0.0000 | |
| 197 | L | B | -0.1077 | |
| 198 | S | B | -0.2261 | |
| 199 | S | B | 0.0303 | |
| 200 | P | B | -0.2052 | |
| 201 | V | B | 0.3411 | |
| 202 | T | B | 0.1335 | |
| 203 | K | B | -0.4780 | |
| 204 | S | B | -0.3309 | |
| 205 | F | B | 0.0000 | |
| 206 | N | B | -1.3414 | |
| 207 | R | B | -1.9405 | |
| 208 | G | B | -1.7147 | |
| 209 | E | B | -1.8660 | |
| 210 | C | B | -0.9605 | |
| 1 | Q | C | -1.5319 | |
| 2 | V | C | -1.1435 | |
| 3 | Q | C | -1.5752 | |
| 4 | L | C | 0.0000 | |
| 5 | Q | C | -1.6980 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.8864 | |
| 8 | G | C | -0.5846 | |
| 9 | P | C | -0.3217 | |
| 10 | G | C | -0.3091 | |
| 11 | L | C | -0.1967 | |
| 12 | V | C | 0.0000 | |
| 13 | K | C | -1.5977 | |
| 14 | P | C | -1.4219 | |
| 15 | S | C | -1.2841 | |
| 16 | Q | C | -1.6911 | |
| 17 | T | C | -1.3605 | |
| 18 | L | C | 0.0000 | |
| 19 | S | C | -0.7876 | |
| 20 | L | C | 0.0000 | |
| 21 | T | C | -0.7582 | |
| 22 | C | C | 0.0000 | |
| 23 | A | C | -1.1070 | |
| 24 | I | C | 0.0000 | |
| 25 | S | C | -1.2229 | |
| 26 | G | C | -1.2578 | |
| 27 | D | C | -1.1045 | |
| 28 | S | C | -0.6235 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.0028 | |
| 31 | S | C | 0.0655 | |
| 32 | Y | C | 0.6029 | |
| 33 | N | C | -0.9126 | |
| 34 | A | C | 0.0000 | |
| 35 | V | C | 0.0000 | |
| 36 | W | C | 0.0000 | |
| 37 | N | C | 0.0000 | |
| 38 | W | C | 0.0000 | |
| 39 | I | C | 0.0000 | |
| 40 | R | C | 0.0000 | |
| 41 | Q | C | -0.6162 | |
| 42 | S | C | -1.0884 | |
| 43 | P | C | -0.9389 | |
| 44 | S | C | -1.5113 | |
| 45 | R | C | -2.5701 | |
| 46 | G | C | -1.5812 | |
| 47 | L | C | 0.0000 | |
| 48 | E | C | -1.1667 | |
| 49 | W | C | 0.0000 | |
| 50 | L | C | 0.0000 | |
| 51 | G | C | 0.0000 | |
| 52 | R | C | -0.5841 | |
| 53 | T | C | 0.0000 | |
| 54 | Y | C | 0.3156 | |
| 55 | Y | C | 0.6733 | |
| 56 | R | C | 0.1443 | |
| 57 | S | C | 0.0257 | |
| 58 | G | C | 0.2190 | |
| 59 | W | C | 0.5379 | |
| 60 | Y | C | 0.4805 | |
| 61 | N | C | -0.6347 | |
| 62 | D | C | -1.3345 | |
| 63 | Y | C | -1.6039 | |
| 64 | A | C | -1.7816 | |
| 65 | E | C | -2.5824 | |
| 66 | S | C | -1.5897 | |
| 67 | V | C | 0.0000 | |
| 68 | K | C | -2.5125 | |
| 69 | S | C | -1.5779 | |
| 70 | R | C | -1.6326 | |
| 71 | I | C | 0.0000 | |
| 72 | T | C | -1.2664 | |
| 73 | I | C | 0.0000 | |
| 74 | N | C | -1.4993 | |
| 75 | P | C | -1.1913 | |
| 76 | D | C | -1.5308 | |
| 77 | T | C | -1.2510 | |
| 78 | S | C | -1.3291 | |
| 79 | K | C | -2.1766 | |
| 80 | N | C | -1.6104 | |
| 81 | Q | C | -1.4600 | |
| 82 | F | C | 0.0000 | |
| 83 | S | C | -0.8495 | |
| 84 | L | C | 0.0000 | |
| 85 | Q | C | -1.2162 | |
| 86 | L | C | 0.0000 | |
| 87 | N | C | -1.5823 | |
| 88 | S | C | -1.3246 | |
| 89 | V | C | 0.0000 | |
| 90 | T | C | -1.3135 | |
| 91 | P | C | -1.3814 | |
| 92 | E | C | -2.1921 | |
| 93 | D | C | 0.0000 | |
| 94 | T | C | -0.5926 | |
| 95 | A | C | 0.0000 | |
| 96 | V | C | 0.2579 | |
| 97 | Y | C | 0.0000 | |
| 98 | Y | C | 0.0000 | |
| 99 | C | C | 0.0000 | |
| 100 | A | C | 0.0000 | |
| 101 | R | C | 0.0000 | |
| 102 | S | C | 0.0000 | |
| 103 | G | C | 0.0000 | |
| 104 | H | C | -0.6575 | |
| 105 | I | C | -0.1698 | |
| 106 | T | C | 0.6133 | |
| 107 | V | C | 1.5238 | |
| 108 | F | C | 2.2813 | |
| 109 | G | C | 1.2750 | |
| 110 | V | C | 1.8801 | |
| 111 | N | C | 0.1225 | |
| 112 | V | C | 0.0000 | |
| 113 | D | C | -0.4330 | |
| 114 | A | C | 0.0000 | |
| 115 | F | C | 0.0000 | |
| 116 | D | C | -0.5840 | |
| 117 | M | C | -0.5452 | |
| 118 | W | C | 0.0000 | |
| 119 | G | C | 0.0000 | |
| 120 | Q | C | -1.9227 | |
| 121 | G | C | -0.9993 | |
| 122 | T | C | -0.2107 | |
| 123 | M | C | 0.3834 | |
| 124 | V | C | 0.0000 | |
| 125 | T | C | -0.3442 | |
| 126 | V | C | 0.0000 | |
| 127 | S | C | -0.6107 | |
| 128 | S | C | -0.6984 | |
| 129 | A | C | -0.4723 | |
| 130 | S | C | -0.5688 | |
| 131 | T | C | -0.7540 | |
| 132 | K | C | -1.1649 | |
| 133 | G | C | -1.2910 | |
| 134 | P | C | 0.0000 | |
| 135 | S | C | -0.2267 | |
| 136 | V | C | 0.0000 | |
| 137 | F | C | 0.0000 | |
| 138 | P | C | -1.0899 | |
| 139 | L | C | 0.0000 | |
| 140 | A | C | -1.2436 | |
| 141 | P | C | 0.0000 | |
| 142 | S | C | -0.6885 | |
| 143 | S | C | -0.5318 | |
| 144 | K | C | -0.5495 | |
| 145 | S | C | 0.0000 | |
| 146 | T | C | -0.2365 | |
| 147 | S | C | -0.0930 | |
| 148 | G | C | -0.1100 | |
| 149 | G | C | -0.3790 | |
| 150 | T | C | -0.1139 | |
| 151 | A | C | 0.0000 | |
| 152 | A | C | 0.0000 | |
| 153 | L | C | 0.0000 | |
| 154 | G | C | 0.0000 | |
| 155 | C | C | 0.0000 | |
| 156 | L | C | 0.0000 | |
| 157 | V | C | 0.0000 | |
| 158 | K | C | 0.0000 | |
| 159 | D | C | -0.3287 | |
| 160 | Y | C | 0.0000 | |
| 161 | F | C | 0.0000 | |
| 162 | P | C | 0.0000 | |
| 163 | E | C | -0.3967 | |
| 164 | P | C | -0.5632 | |
| 165 | V | C | -0.6546 | |
| 166 | T | C | -0.5662 | |
| 167 | V | C | -0.3392 | |
| 168 | S | C | -0.3542 | |
| 169 | W | C | 0.0000 | |
| 170 | N | C | -0.6863 | |
| 171 | S | C | -0.5732 | |
| 172 | G | C | -0.3235 | |
| 173 | A | C | -0.1290 | |
| 174 | L | C | -0.0391 | |
| 175 | T | C | -0.2298 | |
| 176 | S | C | -0.3271 | |
| 177 | G | C | 0.0000 | |
| 178 | V | C | 0.3735 | |
| 179 | H | C | 0.0000 | |
| 180 | T | C | 0.0404 | |
| 181 | F | C | 0.0000 | |
| 182 | P | C | -0.2452 | |
| 183 | A | C | 0.2298 | |
| 184 | V | C | 0.5108 | |
| 185 | L | C | 1.1325 | |
| 186 | Q | C | 0.2803 | |
| 187 | S | C | -0.0721 | |
| 188 | S | C | -0.2080 | |
| 189 | G | C | 0.0348 | |
| 190 | L | C | 0.1296 | |
| 191 | Y | C | 0.4338 | |
| 192 | S | C | 0.0000 | |
| 193 | L | C | 0.0000 | |
| 194 | S | C | 0.0000 | |
| 195 | S | C | 0.0000 | |
| 196 | V | C | 0.0000 | |
| 197 | V | C | 0.0000 | |
| 198 | T | C | 0.0000 | |
| 199 | V | C | 0.0000 | |
| 200 | P | C | -0.6340 | |
| 201 | S | C | -0.3007 | |
| 202 | S | C | -0.4434 | |
| 203 | S | C | 0.0000 | |
| 204 | L | C | -0.6956 | |
| 205 | G | C | -0.9126 | |
| 206 | T | C | -0.6290 | |
| 207 | Q | C | -1.0367 | |
| 208 | T | C | -1.0513 | |
| 209 | Y | C | 0.0000 | |
| 210 | I | C | -1.2969 | |
| 211 | C | C | 0.0000 | |
| 212 | N | C | -1.4647 | |
| 213 | V | C | 0.0000 | |
| 214 | N | C | -1.8831 | |
| 215 | H | C | 0.0000 | |
| 216 | K | C | -2.7021 | |
| 217 | P | C | -1.5846 | |
| 218 | S | C | -1.8051 | |
| 219 | N | C | -2.5697 | |
| 220 | T | C | -2.0377 | |
| 221 | K | C | -2.6652 | |
| 222 | V | C | -1.6072 | |
| 223 | D | C | -2.5366 | |
| 224 | K | C | -2.1737 | |
| 225 | K | C | -2.5414 | |
| 226 | V | C | 0.0000 | |
| 227 | E | C | -2.8641 | |
| 228 | P | C | -1.7574 | |
| 229 | K | C | -2.4132 | |
| 230 | S | C | -1.6835 | |
| 231 | C | C | -1.3336 | |
| 232 | D | C | -2.6101 | |
| 233 | K | C | -2.7159 | |
| 234 | T | C | -1.8171 | |
| 235 | H | C | -1.6923 | |
| 236 | T | C | -1.1816 | |
| 237 | C | C | -0.6233 | |
| 238 | P | C | -0.3525 | |
| 239 | P | C | -0.2290 | |
| 240 | C | C | 0.0152 | |
| 241 | P | C | -0.6200 | |
| 242 | A | C | -0.4559 | |
| 243 | P | C | -0.7754 | |
| 244 | E | C | -1.5069 | |
| 245 | L | C | -0.1180 | |
| 246 | L | C | 0.4630 | |
| 247 | G | C | -0.3350 | |
| 248 | G | C | -0.4504 | |
| 249 | P | C | 0.0000 | |
| 250 | S | C | 0.2416 | |
| 251 | V | C | 0.0000 | |
| 252 | F | C | 0.8470 | |
| 253 | L | C | 0.7091 | |
| 254 | F | C | 0.5617 | |
| 255 | P | C | -0.2257 | |
| 256 | P | C | 0.0000 | |
| 257 | K | C | -1.2902 | |
| 258 | P | C | -1.0580 | |
| 259 | K | C | -0.8839 | |
| 260 | D | C | -0.8133 | |
| 261 | T | C | 0.0000 | |
| 262 | L | C | 0.0000 | |
| 263 | M | C | 0.4065 | |
| 264 | I | C | 1.4572 | |
| 265 | S | C | 0.4150 | |
| 266 | R | C | -0.3923 | |
| 267 | T | C | -0.3157 | |
| 268 | P | C | 0.0000 | |
| 269 | E | C | -1.0961 | |
| 270 | V | C | 0.0000 | |
| 271 | T | C | -0.1444 | |
| 272 | C | C | 0.0000 | |
| 273 | V | C | 0.0000 | |
| 274 | V | C | 0.0000 | |
| 275 | V | C | -0.4487 | |
| 276 | D | C | -0.6850 | |
| 277 | V | C | 0.0000 | |
| 278 | S | C | -2.0376 | |
| 279 | H | C | -2.5545 | |
| 280 | E | C | -3.0238 | |
| 281 | D | C | -2.7139 | |
| 282 | P | C | -2.6867 | |
| 283 | E | C | -3.1485 | |
| 284 | V | C | -2.0389 | |
| 285 | K | C | -2.2440 | |
| 286 | F | C | -1.2403 | |
| 287 | N | C | -0.9089 | |
| 288 | W | C | 0.0000 | |
| 289 | Y | C | -0.3912 | |
| 290 | V | C | -0.5905 | |
| 291 | D | C | -1.7537 | |
| 292 | G | C | -0.6642 | |
| 293 | V | C | 0.7447 | |
| 294 | E | C | -0.5426 | |
| 295 | V | C | -0.5318 | |
| 296 | H | C | -1.8702 | |
| 297 | N | C | -2.1692 | |
| 298 | A | C | -1.8756 | |
| 299 | K | C | -2.3704 | |
| 300 | T | C | -1.8321 | |
| 301 | K | C | -1.8566 | |
| 302 | P | C | -1.9216 | |
| 303 | R | C | -2.7762 | |
| 304 | E | C | -2.4678 | |
| 305 | E | C | -2.5940 | |
| 306 | Q | C | 0.0000 | |
| 307 | Y | C | -0.1714 | |
| 308 | N | C | 0.0000 | |
| 309 | S | C | -0.5115 | |
| 310 | T | C | 0.0000 | |
| 311 | Y | C | -1.8574 | |
| 312 | R | C | -1.5102 | |
| 313 | V | C | 0.0000 | |
| 314 | V | C | 0.0000 | |
| 315 | S | C | 0.0000 | |
| 316 | V | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | T | C | -0.7645 | |
| 319 | V | C | 0.0000 | |
| 320 | L | C | 0.3219 | |
| 321 | H | C | -0.2678 | |
| 322 | Q | C | -1.2959 | |
| 323 | D | C | -1.5393 | |
| 324 | W | C | 0.0000 | |
| 325 | L | C | -1.2429 | |
| 326 | N | C | -2.0923 | |
| 327 | G | C | -1.9697 | |
| 328 | K | C | -1.9762 | |
| 329 | E | C | -1.6175 | |
| 330 | Y | C | 0.0000 | |
| 331 | K | C | -0.6772 | |
| 332 | C | C | 0.0000 | |
| 333 | K | C | -0.6570 | |
| 334 | V | C | 0.0000 | |
| 335 | S | C | -1.3085 | |
| 336 | N | C | 0.0000 | |
| 337 | K | C | -2.6299 | |
| 338 | A | C | -1.6585 | |
| 339 | L | C | 0.0000 | |
| 340 | P | C | -0.8578 | |
| 341 | A | C | -0.4138 | |
| 342 | P | C | -0.6769 | |
| 343 | I | C | 0.0723 | |
| 344 | E | C | 0.0000 | |
| 345 | K | C | -0.0238 | |
| 346 | T | C | -0.3141 | |
| 347 | I | C | -0.0295 | |
| 348 | S | C | -1.0211 | |
| 349 | K | C | -1.2556 | |
| 350 | A | C | -1.2138 | |
| 351 | K | C | -2.3152 | |
| 352 | G | C | -1.9400 | |
| 353 | Q | C | -2.0834 | |
| 354 | P | C | -1.6720 | |
| 355 | R | C | -1.9037 | |
| 356 | E | C | -2.5495 | |
| 357 | P | C | 0.0000 | |
| 358 | Q | C | -1.2309 | |
| 359 | V | C | 0.0000 | |
| 360 | Y | C | 0.0000 | |
| 361 | T | C | -0.7765 | |
| 362 | L | C | 0.0000 | |
| 363 | P | C | -0.3921 | |
| 364 | P | C | -0.9380 | |
| 365 | S | C | -1.5595 | |
| 366 | R | C | -2.7724 | |
| 367 | D | C | -2.7931 | |
| 368 | E | C | 0.0000 | |
| 369 | L | C | -1.9376 | |
| 370 | T | C | -1.6218 | |
| 371 | K | C | -2.3503 | |
| 372 | N | C | -2.6427 | |
| 373 | Q | C | -2.6363 | |
| 374 | V | C | 0.0000 | |
| 375 | S | C | 0.0000 | |
| 376 | L | C | 0.0000 | |
| 377 | T | C | 0.0000 | |
| 378 | C | C | 0.0000 | |
| 379 | L | C | 0.0000 | |
| 380 | V | C | 0.0000 | |
| 381 | K | C | -0.4218 | |
| 382 | G | C | -0.9262 | |
| 383 | F | C | 0.0000 | |
| 384 | Y | C | -1.0007 | |
| 385 | P | C | 0.0000 | |
| 386 | S | C | -0.2844 | |
| 387 | D | C | -1.2279 | |
| 388 | I | C | -0.5661 | |
| 389 | A | C | -0.5119 | |
| 390 | V | C | 0.0000 | |
| 391 | E | C | -0.9920 | |
| 392 | W | C | 0.0000 | |
| 393 | E | C | -1.3221 | |
| 394 | S | C | 0.0000 | |
| 395 | N | C | -1.6779 | |
| 396 | G | C | -1.5310 | |
| 397 | Q | C | -1.7670 | |
| 398 | P | C | -1.5130 | |
| 399 | E | C | -1.0699 | |
| 400 | N | C | -0.7734 | |
| 401 | N | C | -0.6074 | |
| 402 | Y | C | -0.4823 | |
| 403 | K | C | -0.7205 | |
| 404 | T | C | -0.4787 | |
| 405 | T | C | 0.0000 | |
| 406 | P | C | -0.0975 | |
| 407 | P | C | 0.1515 | |
| 408 | V | C | 0.5917 | |
| 409 | L | C | 0.9360 | |
| 410 | D | C | -0.4178 | |
| 411 | S | C | -1.1326 | |
| 412 | D | C | -1.9071 | |
| 413 | G | C | -0.8396 | |
| 414 | S | C | 0.0000 | |
| 415 | F | C | 0.2496 | |
| 416 | F | C | 0.0000 | |
| 417 | L | C | 0.0000 | |
| 418 | Y | C | 0.0000 | |
| 419 | S | C | 0.0000 | |
| 420 | K | C | 0.0000 | |
| 421 | L | C | 0.0000 | |
| 422 | T | C | -0.8057 | |
| 423 | V | C | 0.0000 | |
| 424 | D | C | -2.9137 | |
| 425 | K | C | -2.8763 | |
| 426 | S | C | -2.3097 | |
| 427 | R | C | -2.0759 | |
| 428 | W | C | 0.0000 | |
| 429 | Q | C | -2.1843 | |
| 430 | Q | C | -1.9954 | |
| 431 | G | C | -1.0327 | |
| 432 | N | C | -0.7009 | |
| 433 | V | C | 0.3902 | |
| 434 | F | C | 0.0000 | |
| 435 | S | C | 0.0000 | |
| 436 | C | C | 0.0000 | |
| 437 | S | C | 0.0000 | |
| 438 | V | C | 0.0000 | |
| 439 | M | C | 0.0000 | |
| 440 | H | C | 0.0000 | |
| 441 | E | C | -1.1258 | |
| 442 | A | C | -1.5259 | |
| 443 | L | C | 0.0000 | |
| 444 | H | C | -1.8502 | |
| 445 | N | C | -1.4646 | |
| 446 | H | C | -0.9876 | |
| 447 | Y | C | -0.5845 | |
| 448 | T | C | 0.0000 | |
| 449 | Q | C | -1.0414 | |
| 450 | K | C | -1.0020 | |
| 451 | S | C | -0.4175 | |
| 452 | L | C | 0.0000 | |
| 453 | S | C | -0.0362 | |
| 454 | L | C | -0.2706 | |
| 455 | S | C | -0.5685 | |
| 456 | P | C | -1.2267 | |
| 457 | G | C | -1.4216 | |
| 458 | K | C | -2.0308 | |
| 1 | Q | D | -1.5345 | |
| 2 | V | D | -1.1477 | |
| 3 | Q | D | -1.5918 | |
| 4 | L | D | 0.0000 | |
| 5 | Q | D | -1.7351 | |
| 6 | Q | D | 0.0000 | |
| 7 | S | D | -0.9006 | |
| 8 | G | D | -0.6306 | |
| 9 | P | D | -0.3648 | |
| 10 | G | D | -0.4027 | |
| 11 | L | D | -0.3405 | |
| 12 | V | D | 0.0000 | |
| 13 | K | D | -2.0879 | |
| 14 | P | D | -1.6427 | |
| 15 | S | D | -1.3718 | |
| 16 | Q | D | -1.8364 | |
| 17 | T | D | -1.3081 | |
| 18 | L | D | 0.0000 | |
| 19 | S | D | -0.7556 | |
| 20 | L | D | 0.0000 | |
| 21 | T | D | -0.7573 | |
| 22 | C | D | 0.0000 | |
| 23 | A | D | -1.1168 | |
| 24 | I | D | 0.0000 | |
| 25 | S | D | -1.2300 | |
| 26 | G | D | -1.2622 | |
| 27 | D | D | -1.0910 | |
| 28 | S | D | -0.6098 | |
| 29 | V | D | 0.0000 | |
| 30 | S | D | 0.0806 | |
| 31 | S | D | 0.1734 | |
| 32 | Y | D | 0.7385 | |
| 33 | N | D | -0.6808 | |
| 34 | A | D | 0.0000 | |
| 35 | V | D | 0.1510 | |
| 36 | W | D | 0.0000 | |
| 37 | N | D | 0.0000 | |
| 38 | W | D | 0.0000 | |
| 39 | I | D | 0.0000 | |
| 40 | R | D | 0.0000 | |
| 41 | Q | D | -0.6174 | |
| 42 | S | D | -1.0952 | |
| 43 | P | D | -0.9265 | |
| 44 | S | D | -1.5124 | |
| 45 | R | D | -2.5705 | |
| 46 | G | D | -1.5845 | |
| 47 | L | D | 0.0000 | |
| 48 | E | D | -1.1101 | |
| 49 | W | D | 0.0000 | |
| 50 | L | D | 0.0000 | |
| 51 | G | D | 0.0000 | |
| 52 | R | D | -0.5374 | |
| 53 | T | D | 0.0000 | |
| 54 | Y | D | 0.4467 | |
| 55 | Y | D | 0.7718 | |
| 56 | R | D | 0.2299 | |
| 57 | S | D | 0.0463 | |
| 58 | G | D | 0.2364 | |
| 59 | W | D | 0.5841 | |
| 60 | Y | D | 0.4998 | |
| 61 | N | D | -0.6220 | |
| 62 | D | D | -1.3102 | |
| 63 | Y | D | -1.4692 | |
| 64 | A | D | -1.6449 | |
| 65 | E | D | -2.4870 | |
| 66 | S | D | -1.5149 | |
| 67 | V | D | 0.0000 | |
| 68 | K | D | -2.2521 | |
| 69 | S | D | -1.3977 | |
| 70 | R | D | -1.3930 | |
| 71 | I | D | 0.0000 | |
| 72 | T | D | -1.1433 | |
| 73 | I | D | 0.0000 | |
| 74 | N | D | -1.4647 | |
| 75 | P | D | -1.1474 | |
| 76 | D | D | -1.4606 | |
| 77 | T | D | -1.2172 | |
| 78 | S | D | -1.3077 | |
| 79 | K | D | -2.1578 | |
| 80 | N | D | -1.5942 | |
| 81 | Q | D | -1.4512 | |
| 82 | F | D | 0.0000 | |
| 83 | S | D | -0.8326 | |
| 84 | L | D | 0.0000 | |
| 85 | Q | D | -1.0374 | |
| 86 | L | D | 0.0000 | |
| 87 | N | D | -1.2271 | |
| 88 | S | D | -1.2208 | |
| 89 | V | D | 0.0000 | |
| 90 | T | D | -1.3550 | |
| 91 | P | D | -1.4406 | |
| 92 | E | D | -2.1883 | |
| 93 | D | D | 0.0000 | |
| 94 | T | D | -0.6152 | |
| 95 | A | D | 0.0000 | |
| 96 | V | D | 0.2196 | |
| 97 | Y | D | 0.0000 | |
| 98 | Y | D | 0.0000 | |
| 99 | C | D | 0.0000 | |
| 100 | A | D | 0.0000 | |
| 101 | R | D | 0.0000 | |
| 102 | S | D | 0.0000 | |
| 103 | G | D | 0.0000 | |
| 104 | H | D | -0.5346 | |
| 105 | I | D | -0.1315 | |
| 106 | T | D | 0.6438 | |
| 107 | V | D | 1.5239 | |
| 108 | F | D | 2.2796 | |
| 109 | G | D | 1.2789 | |
| 110 | V | D | 1.8834 | |
| 111 | N | D | 0.1673 | |
| 112 | V | D | 0.0000 | |
| 113 | D | D | -0.3459 | |
| 114 | A | D | 0.0000 | |
| 115 | F | D | 0.0000 | |
| 116 | D | D | -0.6025 | |
| 117 | M | D | -0.5611 | |
| 118 | W | D | 0.0000 | |
| 119 | G | D | 0.0000 | |
| 120 | Q | D | -1.9606 | |
| 121 | G | D | -1.0702 | |
| 122 | T | D | -0.3577 | |
| 123 | M | D | 0.0844 | |
| 124 | V | D | 0.0000 | |
| 125 | T | D | 0.0000 | |
| 126 | V | D | 0.0000 | |
| 127 | S | D | -0.7712 | |
| 128 | S | D | -0.8603 | |
| 129 | A | D | -0.5426 | |
| 130 | S | D | -0.6244 | |
| 131 | T | D | -0.7437 | |
| 132 | K | D | -1.1642 | |
| 133 | G | D | -1.2916 | |
| 134 | P | D | 0.0000 | |
| 135 | S | D | -0.2371 | |
| 136 | V | D | 0.0000 | |
| 137 | F | D | 0.0000 | |
| 138 | P | D | -1.0778 | |
| 139 | L | D | 0.0000 | |
| 140 | A | D | -1.2182 | |
| 141 | P | D | 0.0000 | |
| 142 | S | D | -0.7895 | |
| 143 | S | D | -0.6682 | |
| 144 | K | D | -0.7977 | |
| 145 | S | D | 0.0000 | |
| 146 | T | D | -0.4392 | |
| 147 | S | D | -0.0594 | |
| 148 | G | D | 0.0996 | |
| 149 | G | D | -0.2314 | |
| 150 | T | D | -0.0761 | |
| 151 | A | D | 0.0000 | |
| 152 | A | D | 0.0000 | |
| 153 | L | D | 0.0000 | |
| 154 | G | D | 0.0000 | |
| 155 | C | D | 0.0000 | |
| 156 | L | D | 0.0000 | |
| 157 | V | D | 0.0000 | |
| 158 | K | D | 0.0000 | |
| 159 | D | D | -0.3499 | |
| 160 | Y | D | 0.0000 | |
| 161 | F | D | 0.0000 | |
| 162 | P | D | 0.0000 | |
| 163 | E | D | -0.4405 | |
| 164 | P | D | -0.6656 | |
| 165 | V | D | -0.6642 | |
| 166 | T | D | -0.5687 | |
| 167 | V | D | -0.3473 | |
| 168 | S | D | -0.3567 | |
| 169 | W | D | 0.0000 | |
| 170 | N | D | -0.7040 | |
| 171 | S | D | -0.5827 | |
| 172 | G | D | -0.3332 | |
| 173 | A | D | -0.1428 | |
| 174 | L | D | 0.0675 | |
| 175 | T | D | -0.0487 | |
| 176 | S | D | 0.0000 | |
| 177 | G | D | 0.0000 | |
| 178 | V | D | 0.3678 | |
| 179 | H | D | 0.0000 | |
| 180 | T | D | 0.0789 | |
| 181 | F | D | 0.0000 | |
| 182 | P | D | -0.1950 | |
| 183 | A | D | 0.2357 | |
| 184 | V | D | 0.5220 | |
| 185 | L | D | 1.1442 | |
| 186 | Q | D | 0.2845 | |
| 187 | S | D | -0.0706 | |
| 188 | S | D | -0.2110 | |
| 189 | G | D | 0.0308 | |
| 190 | L | D | 0.1372 | |
| 191 | Y | D | 0.4380 | |
| 192 | S | D | 0.0000 | |
| 193 | L | D | 0.0000 | |
| 194 | S | D | 0.0000 | |
| 195 | S | D | 0.0000 | |
| 196 | V | D | 0.0000 | |
| 197 | V | D | 0.0000 | |
| 198 | T | D | 0.0000 | |
| 199 | V | D | 0.0000 | |
| 200 | P | D | -0.6182 | |
| 201 | S | D | -0.3067 | |
| 202 | S | D | -0.6346 | |
| 203 | S | D | 0.0000 | |
| 204 | L | D | -0.7082 | |
| 205 | G | D | -0.9282 | |
| 206 | T | D | -0.6572 | |
| 207 | Q | D | -1.0876 | |
| 208 | T | D | -1.0682 | |
| 209 | Y | D | 0.0000 | |
| 210 | I | D | -1.2857 | |
| 211 | C | D | 0.0000 | |
| 212 | N | D | -1.4786 | |
| 213 | V | D | 0.0000 | |
| 214 | N | D | -1.8675 | |
| 215 | H | D | 0.0000 | |
| 216 | K | D | -2.7014 | |
| 217 | P | D | -1.5852 | |
| 218 | S | D | -1.8016 | |
| 219 | N | D | -2.5653 | |
| 220 | T | D | -2.0338 | |
| 221 | K | D | -2.6703 | |
| 222 | V | D | -1.6343 | |
| 223 | D | D | -2.5625 | |
| 224 | K | D | -2.2188 | |
| 225 | K | D | -2.5500 | |
| 226 | V | D | 0.0000 | |
| 227 | E | D | -2.8679 | |
| 228 | P | D | -1.7672 | |
| 229 | K | D | -2.4120 | |
| 230 | S | D | -1.7009 | |
| 231 | C | D | -1.3514 | |
| 232 | D | D | -2.6321 | |
| 233 | K | D | -2.7388 | |
| 234 | T | D | -1.8199 | |
| 235 | H | D | -1.6804 | |
| 236 | T | D | -1.1598 | |
| 237 | C | D | -0.4358 | |
| 238 | P | D | -0.3302 | |
| 239 | P | D | -0.1986 | |
| 240 | C | D | 0.0935 | |
| 241 | P | D | -0.4428 | |
| 242 | A | D | -0.1907 | |
| 243 | P | D | -0.4429 | |
| 244 | E | D | -0.8455 | |
| 245 | L | D | 0.1053 | |
| 246 | L | D | 0.9175 | |
| 247 | G | D | -0.0145 | |
| 248 | G | D | -0.2815 | |
| 249 | P | D | 0.0000 | |
| 250 | S | D | 0.1067 | |
| 251 | V | D | 0.0000 | |
| 252 | F | D | 0.4829 | |
| 253 | L | D | 0.4990 | |
| 254 | F | D | 0.3461 | |
| 255 | P | D | -0.2494 | |
| 256 | P | D | 0.0000 | |
| 257 | K | D | -1.1090 | |
| 258 | P | D | -1.0063 | |
| 259 | K | D | -0.6630 | |
| 260 | D | D | -0.5909 | |
| 261 | T | D | 0.0000 | |
| 262 | L | D | 0.0000 | |
| 263 | M | D | 0.5261 | |
| 264 | I | D | 1.6068 | |
| 265 | S | D | 0.5098 | |
| 266 | R | D | -0.1626 | |
| 267 | T | D | -0.1116 | |
| 268 | P | D | 0.0000 | |
| 269 | E | D | -0.8541 | |
| 270 | V | D | 0.0000 | |
| 271 | T | D | -0.2076 | |
| 272 | C | D | 0.0000 | |
| 273 | V | D | 0.0000 | |
| 274 | V | D | 0.0000 | |
| 275 | V | D | 0.0000 | |
| 276 | D | D | -0.4201 | |
| 277 | V | D | 0.0000 | |
| 278 | S | D | -1.5972 | |
| 279 | H | D | -1.7623 | |
| 280 | E | D | -2.6856 | |
| 281 | D | D | -2.3962 | |
| 282 | P | D | -2.4409 | |
| 283 | E | D | -3.0480 | |
| 284 | V | D | -2.0308 | |
| 285 | K | D | -2.2424 | |
| 286 | F | D | -1.2672 | |
| 287 | N | D | -0.8983 | |
| 288 | W | D | 0.0000 | |
| 289 | Y | D | -0.3971 | |
| 290 | V | D | -0.5775 | |
| 291 | D | D | -1.7099 | |
| 292 | G | D | -0.6517 | |
| 293 | V | D | 0.7412 | |
| 294 | E | D | -0.5515 | |
| 295 | V | D | -0.5216 | |
| 296 | H | D | -1.8632 | |
| 297 | N | D | -2.1659 | |
| 298 | A | D | -1.8666 | |
| 299 | K | D | -2.4185 | |
| 300 | T | D | -1.9298 | |
| 301 | K | D | -2.0598 | |
| 302 | P | D | -1.9243 | |
| 303 | R | D | -2.6453 | |
| 304 | E | D | -2.0653 | |
| 305 | E | D | -1.3346 | |
| 306 | Q | D | 0.0000 | |
| 307 | Y | D | 0.0739 | |
| 308 | N | D | 0.0000 | |
| 309 | S | D | 0.0000 | |
| 310 | T | D | 0.0000 | |
| 311 | Y | D | 0.0000 | |
| 312 | R | D | -1.2966 | |
| 313 | V | D | 0.0000 | |
| 314 | V | D | 0.0000 | |
| 315 | S | D | 0.0000 | |
| 316 | V | D | 0.0000 | |
| 317 | L | D | 0.0000 | |
| 318 | T | D | -0.6337 | |
| 319 | V | D | 0.0000 | |
| 320 | L | D | 0.6992 | |
| 321 | H | D | 0.0748 | |
| 322 | Q | D | -0.8252 | |
| 323 | D | D | -1.2401 | |
| 324 | W | D | 0.0000 | |
| 325 | L | D | -1.0667 | |
| 326 | N | D | -1.9234 | |
| 327 | G | D | 0.0000 | |
| 328 | K | D | -1.8314 | |
| 329 | E | D | -1.5969 | |
| 330 | Y | D | 0.0000 | |
| 331 | K | D | -0.6407 | |
| 332 | C | D | 0.0000 | |
| 333 | K | D | -0.7196 | |
| 334 | V | D | 0.0000 | |
| 335 | S | D | -1.3722 | |
| 336 | N | D | 0.0000 | |
| 337 | K | D | -2.5911 | |
| 338 | A | D | -1.5667 | |
| 339 | L | D | 0.0000 | |
| 340 | P | D | -1.0067 | |
| 341 | A | D | 0.0000 | |
| 342 | P | D | -0.7696 | |
| 343 | I | D | 0.0000 | |
| 344 | E | D | 0.0000 | |
| 345 | K | D | -0.0908 | |
| 346 | T | D | -0.3658 | |
| 347 | I | D | -0.0475 | |
| 348 | S | D | -1.0130 | |
| 349 | K | D | -1.2944 | |
| 350 | A | D | -1.2750 | |
| 351 | K | D | -2.3053 | |
| 352 | G | D | -1.9395 | |
| 353 | Q | D | -2.0896 | |
| 354 | P | D | -1.6969 | |
| 355 | R | D | -1.9091 | |
| 356 | E | D | -2.4064 | |
| 357 | P | D | 0.0000 | |
| 358 | Q | D | -1.0381 | |
| 359 | V | D | 0.0000 | |
| 360 | Y | D | 0.0000 | |
| 361 | T | D | -0.7740 | |
| 362 | L | D | 0.0000 | |
| 363 | P | D | -0.3964 | |
| 364 | P | D | -0.9286 | |
| 365 | S | D | -1.5294 | |
| 366 | R | D | -2.7510 | |
| 367 | D | D | -2.8077 | |
| 368 | E | D | 0.0000 | |
| 369 | L | D | -1.9441 | |
| 370 | T | D | -1.6881 | |
| 371 | K | D | -2.5574 | |
| 372 | N | D | -2.7618 | |
| 373 | Q | D | -2.7704 | |
| 374 | V | D | 0.0000 | |
| 375 | S | D | 0.0000 | |
| 376 | L | D | 0.0000 | |
| 377 | T | D | 0.0000 | |
| 378 | C | D | 0.0000 | |
| 379 | L | D | 0.0000 | |
| 380 | V | D | 0.0000 | |
| 381 | K | D | -0.4903 | |
| 382 | G | D | -0.9850 | |
| 383 | F | D | 0.0000 | |
| 384 | Y | D | -1.1546 | |
| 385 | P | D | 0.0000 | |
| 386 | S | D | -0.5993 | |
| 387 | D | D | -1.5715 | |
| 388 | I | D | -0.7096 | |
| 389 | A | D | -0.4814 | |
| 390 | V | D | 0.0000 | |
| 391 | E | D | -0.8169 | |
| 392 | W | D | 0.0000 | |
| 393 | E | D | -1.2990 | |
| 394 | S | D | -1.2048 | |
| 395 | N | D | -1.8270 | |
| 396 | G | D | -1.6354 | |
| 397 | Q | D | -1.9670 | |
| 398 | P | D | -1.3206 | |
| 399 | E | D | 0.0000 | |
| 400 | N | D | -0.8192 | |
| 401 | N | D | -0.7545 | |
| 402 | Y | D | -0.6086 | |
| 403 | K | D | -0.8025 | |
| 404 | T | D | -0.4937 | |
| 405 | T | D | 0.0000 | |
| 406 | P | D | -0.1944 | |
| 407 | P | D | -0.1462 | |
| 408 | V | D | 0.0000 | |
| 409 | L | D | 0.3081 | |
| 410 | D | D | -0.7249 | |
| 411 | S | D | -1.2414 | |
| 412 | D | D | -2.0191 | |
| 413 | G | D | -1.0402 | |
| 414 | S | D | 0.0000 | |
| 415 | F | D | -0.1286 | |
| 416 | F | D | 0.0000 | |
| 417 | L | D | 0.0000 | |
| 418 | Y | D | 0.0000 | |
| 419 | S | D | 0.0000 | |
| 420 | K | D | 0.0000 | |
| 421 | L | D | 0.0000 | |
| 422 | T | D | -0.8710 | |
| 423 | V | D | 0.0000 | |
| 424 | D | D | -2.9425 | |
| 425 | K | D | -3.0304 | |
| 426 | S | D | -2.5030 | |
| 427 | R | D | -2.3843 | |
| 428 | W | D | 0.0000 | |
| 429 | Q | D | -2.5653 | |
| 430 | Q | D | -2.3312 | |
| 431 | G | D | -1.4307 | |
| 432 | N | D | -1.2740 | |
| 433 | V | D | 0.0904 | |
| 434 | F | D | 0.0000 | |
| 435 | S | D | 0.0000 | |
| 436 | C | D | 0.0000 | |
| 437 | S | D | 0.0000 | |
| 438 | V | D | 0.0000 | |
| 439 | M | D | 0.0000 | |
| 440 | H | D | 0.0000 | |
| 441 | E | D | -1.1673 | |
| 442 | A | D | -1.5076 | |
| 443 | L | D | 0.0000 | |
| 444 | H | D | -1.8094 | |
| 445 | N | D | -1.4487 | |
| 446 | H | D | -0.9178 | |
| 447 | Y | D | -0.4878 | |
| 448 | T | D | -0.6793 | |
| 449 | Q | D | -0.9845 | |
| 450 | K | D | -0.9771 | |
| 451 | S | D | -0.4228 | |
| 452 | L | D | 0.0000 | |
| 453 | S | D | -0.2577 | |
| 454 | L | D | -0.4615 | |
| 455 | S | D | -0.6650 | |
| 456 | P | D | -1.2829 | |
| 457 | G | D | -1.4225 | |
| 458 | K | D | -2.0328 |
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 | -0.6824 | 4.7317 | View | CSV | PDB |
| 4.5 | -0.7251 | 4.7317 | View | CSV | PDB |
| 5.0 | -0.7742 | 4.7317 | View | CSV | PDB |
| 5.5 | -0.819 | 4.7317 | View | CSV | PDB |
| 6.0 | -0.8484 | 4.7317 | View | CSV | PDB |
| 6.5 | -0.8547 | 4.7317 | View | CSV | PDB |
| 7.0 | -0.8391 | 4.7317 | View | CSV | PDB |
| 7.5 | -0.8097 | 4.7317 | View | CSV | PDB |
| 8.0 | -0.7729 | 4.7317 | View | CSV | PDB |
| 8.5 | -0.7305 | 4.7317 | View | CSV | PDB |
| 9.0 | -0.6826 | 4.7317 | 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