| 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] (00:00:01)
[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 (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:27:18)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5c9dfe2284c10f9/tmp/folded.pdb (00:27:18)
[INFO] Main: Simulation completed successfully. (00:48:24)
|
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 | -2.7333 | |
| 2 | I | A | 0.0000 | |
| 3 | Q | A | -2.5037 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -1.4270 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.7598 | |
| 8 | P | A | -0.5935 | |
| 9 | S | A | -0.9976 | |
| 10 | S | A | -1.0900 | |
| 11 | L | A | -0.7933 | |
| 12 | S | A | -1.0305 | |
| 13 | A | A | -1.0797 | |
| 14 | S | A | -1.0181 | |
| 15 | V | A | -0.2022 | |
| 16 | G | A | -0.9736 | |
| 17 | D | A | -2.0170 | |
| 18 | R | A | -2.4010 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.6424 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.8172 | |
| 23 | C | A | 0.0000 | |
| 24 | R | A | -2.7160 | |
| 25 | T | A | 0.0000 | |
| 26 | S | A | -1.8383 | |
| 27 | Q | A | -1.8382 | |
| 28 | S | A | -0.8531 | |
| 29 | L | A | 0.3867 | |
| 30 | S | A | 0.0799 | |
| 31 | S | A | 0.0614 | |
| 32 | Y | A | 0.4413 | |
| 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 | -1.3328 | |
| 39 | K | A | -1.7538 | |
| 40 | P | A | -1.3495 | |
| 41 | G | A | -1.7502 | |
| 42 | K | A | -2.5457 | |
| 43 | A | A | -1.6548 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.6409 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | -0.0745 | |
| 50 | A | A | 0.0621 | |
| 51 | A | A | 0.0000 | |
| 52 | S | A | -0.5884 | |
| 53 | S | A | -0.6662 | |
| 54 | R | A | -1.3092 | |
| 55 | G | A | -0.9888 | |
| 56 | S | A | -0.7908 | |
| 57 | G | A | -0.7946 | |
| 58 | V | A | 0.0000 | |
| 59 | P | A | -0.6286 | |
| 60 | S | A | -0.6745 | |
| 61 | R | A | -0.7864 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | -0.6038 | |
| 64 | G | A | 0.0000 | |
| 65 | S | A | -0.6783 | |
| 66 | G | A | -1.1711 | |
| 67 | S | A | -1.0469 | |
| 68 | G | A | -1.0396 | |
| 69 | T | A | -1.5301 | |
| 70 | D | A | -1.8615 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | -0.7411 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.5827 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.3758 | |
| 77 | S | A | -1.2767 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | -0.9205 | |
| 80 | P | A | -1.4186 | |
| 81 | E | A | -1.4809 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | -1.2579 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | 0.0000 | |
| 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 | -1.0358 | |
| 92 | R | A | -2.2647 | |
| 93 | T | A | 0.0000 | |
| 94 | F | A | -0.8881 | |
| 95 | G | A | 0.0000 | |
| 96 | Q | A | -1.8454 | |
| 97 | G | A | 0.0000 | |
| 98 | T | A | 0.0000 | |
| 99 | K | A | -2.1127 | |
| 100 | V | A | 0.0000 | |
| 101 | E | A | -1.5932 | |
| 102 | I | A | 0.0000 | |
| 103 | K | A | -1.3499 | |
| 104 | R | A | -0.8090 | |
| 105 | T | A | 0.0831 | |
| 106 | V | A | 0.5167 | |
| 107 | A | A | 0.0897 | |
| 108 | A | A | -0.1141 | |
| 109 | P | A | 0.0000 | |
| 110 | S | A | -0.2008 | |
| 111 | V | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | F | A | 0.0000 | |
| 115 | P | A | -0.4747 | |
| 116 | P | A | 0.0000 | |
| 117 | S | A | -1.6555 | |
| 118 | D | A | -2.8673 | |
| 119 | E | A | -2.4678 | |
| 120 | Q | A | 0.0000 | |
| 121 | L | A | -2.1494 | |
| 122 | K | A | -2.7089 | |
| 123 | S | A | -1.6865 | |
| 124 | G | A | -1.2572 | |
| 125 | T | A | -0.9449 | |
| 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 | -0.8252 | |
| 135 | F | A | 0.0000 | |
| 136 | Y | A | 0.0000 | |
| 137 | P | A | -1.7029 | |
| 138 | R | A | -2.9648 | |
| 139 | E | A | -3.2157 | |
| 140 | A | A | -2.3711 | |
| 141 | K | A | -2.5285 | |
| 142 | V | A | 0.0000 | |
| 143 | Q | A | -0.7819 | |
| 144 | W | A | 0.0000 | |
| 145 | K | A | -0.5673 | |
| 146 | V | A | 0.0000 | |
| 147 | D | A | -1.7046 | |
| 148 | N | A | -1.4319 | |
| 149 | A | A | -0.2465 | |
| 150 | L | A | 0.6738 | |
| 151 | Q | A | -0.2565 | |
| 152 | S | A | -0.5869 | |
| 153 | G | A | -1.1482 | |
| 154 | N | A | -1.3295 | |
| 155 | S | A | -1.3111 | |
| 156 | Q | A | -1.2861 | |
| 157 | E | A | -1.5401 | |
| 158 | S | A | -0.8023 | |
| 159 | V | A | -0.6980 | |
| 160 | T | A | 0.0000 | |
| 161 | E | A | -1.9786 | |
| 162 | Q | A | 0.0000 | |
| 163 | D | A | -1.7783 | |
| 164 | S | A | -1.9586 | |
| 165 | K | A | -2.4217 | |
| 166 | D | A | -1.7579 | |
| 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 | -0.6307 | |
| 175 | L | A | 0.0000 | |
| 176 | T | A | -0.5295 | |
| 177 | L | A | -0.6685 | |
| 178 | S | A | -0.9249 | |
| 179 | K | A | -1.9516 | |
| 180 | A | A | -1.7058 | |
| 181 | D | A | -2.1648 | |
| 182 | Y | A | 0.0000 | |
| 183 | E | A | -3.2352 | |
| 184 | K | A | -3.3447 | |
| 185 | H | A | -2.5334 | |
| 186 | K | A | -2.4451 | |
| 187 | V | A | -1.0966 | |
| 188 | Y | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | C | A | 0.0000 | |
| 191 | E | A | -0.7539 | |
| 192 | V | A | 0.0000 | |
| 193 | T | A | -1.2938 | |
| 194 | H | A | 0.0000 | |
| 195 | Q | A | -1.7435 | |
| 196 | G | A | -0.4034 | |
| 197 | L | A | -0.2536 | |
| 198 | S | A | -0.5165 | |
| 199 | S | A | -0.4501 | |
| 200 | P | A | -0.6555 | |
| 201 | V | A | -0.1237 | |
| 202 | T | A | -0.4387 | |
| 203 | K | A | -0.4842 | |
| 204 | S | A | -0.4170 | |
| 205 | F | A | 0.0000 | |
| 206 | N | A | -1.4335 | |
| 207 | R | A | -1.9675 | |
| 208 | G | A | -1.8891 | |
| 209 | E | A | -2.3333 | |
| 210 | C | A | -1.0746 | |
| 1 | D | B | -2.7401 | |
| 2 | I | B | 0.0000 | |
| 3 | Q | B | -2.5466 | |
| 4 | M | B | 0.0000 | |
| 5 | T | B | -1.4590 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.7781 | |
| 8 | P | B | -0.4844 | |
| 9 | S | B | -0.8188 | |
| 10 | S | B | -0.7387 | |
| 11 | L | B | -0.5267 | |
| 12 | S | B | -0.8239 | |
| 13 | A | B | -1.1072 | |
| 14 | S | B | -1.1392 | |
| 15 | V | B | -0.4632 | |
| 16 | G | B | -1.0592 | |
| 17 | D | B | -2.0737 | |
| 18 | R | B | -2.4222 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.6542 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.8291 | |
| 23 | C | B | 0.0000 | |
| 24 | R | B | -2.7222 | |
| 25 | T | B | 0.0000 | |
| 26 | S | B | -1.8659 | |
| 27 | Q | B | -1.8890 | |
| 28 | S | B | -0.9321 | |
| 29 | L | B | 0.2420 | |
| 30 | S | B | 0.0051 | |
| 31 | S | B | 0.0115 | |
| 32 | Y | B | 0.4003 | |
| 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 | -1.2838 | |
| 39 | K | B | -1.7287 | |
| 40 | P | B | -1.3784 | |
| 41 | G | B | -1.7053 | |
| 42 | K | B | -2.5239 | |
| 43 | A | B | -1.6300 | |
| 44 | P | B | 0.0000 | |
| 45 | K | B | -1.6785 | |
| 46 | L | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | Y | B | -0.0651 | |
| 50 | A | B | -0.0122 | |
| 51 | A | B | 0.0000 | |
| 52 | S | B | -0.5769 | |
| 53 | S | B | -0.6567 | |
| 54 | R | B | -1.2897 | |
| 55 | G | B | -0.9761 | |
| 56 | S | B | -0.7693 | |
| 57 | G | B | -0.7898 | |
| 58 | V | B | 0.0000 | |
| 59 | P | B | -0.6231 | |
| 60 | S | B | -0.6676 | |
| 61 | R | B | -0.7653 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.6114 | |
| 64 | G | B | 0.0000 | |
| 65 | S | B | -0.6514 | |
| 66 | G | B | -1.1088 | |
| 67 | S | B | -1.0309 | |
| 68 | G | B | -1.0808 | |
| 69 | T | B | -1.5647 | |
| 70 | D | B | -1.8721 | |
| 71 | F | B | 0.0000 | |
| 72 | T | B | -0.7362 | |
| 73 | L | B | 0.0000 | |
| 74 | T | B | -0.5850 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.3312 | |
| 77 | S | B | -1.2810 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | -0.9844 | |
| 80 | P | B | -1.5973 | |
| 81 | E | B | -1.7503 | |
| 82 | D | B | 0.0000 | |
| 83 | F | B | 0.0000 | |
| 84 | A | B | 0.0000 | |
| 85 | T | B | -0.8174 | |
| 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 | -0.9225 | |
| 92 | R | B | -2.3544 | |
| 93 | T | B | -1.6733 | |
| 94 | F | B | 0.0000 | |
| 95 | G | B | 0.0000 | |
| 96 | Q | B | -1.7121 | |
| 97 | G | B | 0.0000 | |
| 98 | T | B | 0.0000 | |
| 99 | K | B | -1.3568 | |
| 100 | V | B | 0.0000 | |
| 101 | E | B | -1.3816 | |
| 102 | I | B | 0.0000 | |
| 103 | K | B | -1.4192 | |
| 104 | R | B | -0.9320 | |
| 105 | T | B | 0.0686 | |
| 106 | V | B | 0.6174 | |
| 107 | A | B | 0.1582 | |
| 108 | A | B | -0.0718 | |
| 109 | P | B | 0.0000 | |
| 110 | S | B | -0.1795 | |
| 111 | V | B | 0.0000 | |
| 112 | F | B | 0.0000 | |
| 113 | I | B | 0.0000 | |
| 114 | F | B | 0.0000 | |
| 115 | P | B | -0.5060 | |
| 116 | P | B | 0.0000 | |
| 117 | S | B | -1.8584 | |
| 118 | D | B | -3.1661 | |
| 119 | E | B | -3.0697 | |
| 120 | Q | B | 0.0000 | |
| 121 | L | B | -2.3369 | |
| 122 | K | B | -2.9156 | |
| 123 | S | B | -1.8214 | |
| 124 | G | B | -1.3217 | |
| 125 | T | B | -1.0084 | |
| 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 | -0.7363 | |
| 135 | F | B | 0.0000 | |
| 136 | Y | B | 0.0000 | |
| 137 | P | B | -1.5552 | |
| 138 | R | B | -2.6865 | |
| 139 | E | B | -3.0934 | |
| 140 | A | B | -2.2784 | |
| 141 | K | B | -2.4291 | |
| 142 | V | B | -1.0750 | |
| 143 | Q | B | -0.6606 | |
| 144 | W | B | 0.0000 | |
| 145 | K | B | -0.6592 | |
| 146 | V | B | 0.0000 | |
| 147 | D | B | -1.9697 | |
| 148 | N | B | -1.5938 | |
| 149 | A | B | -0.3905 | |
| 150 | L | B | 0.4229 | |
| 151 | Q | B | -0.2146 | |
| 152 | S | B | -0.4513 | |
| 153 | G | B | -0.8658 | |
| 154 | N | B | -0.7489 | |
| 155 | S | B | -0.9899 | |
| 156 | Q | B | -1.1403 | |
| 157 | E | B | -1.4996 | |
| 158 | S | B | -0.8226 | |
| 159 | V | B | -0.7184 | |
| 160 | T | B | -1.0254 | |
| 161 | E | B | -2.0216 | |
| 162 | Q | B | 0.0000 | |
| 163 | D | B | -1.8990 | |
| 164 | S | B | -2.1114 | |
| 165 | K | B | -2.5080 | |
| 166 | D | B | -1.8246 | |
| 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 | -0.5360 | |
| 175 | L | B | 0.0000 | |
| 176 | T | B | -0.3594 | |
| 177 | L | B | -0.5338 | |
| 178 | S | B | -0.9195 | |
| 179 | K | B | -1.9432 | |
| 180 | A | B | -1.7016 | |
| 181 | D | B | -2.1818 | |
| 182 | Y | B | 0.0000 | |
| 183 | E | B | -3.3480 | |
| 184 | K | B | -3.4923 | |
| 185 | H | B | -2.9153 | |
| 186 | K | B | -3.2258 | |
| 187 | V | B | -1.6042 | |
| 188 | Y | B | 0.0000 | |
| 189 | A | B | 0.0000 | |
| 190 | C | B | 0.0000 | |
| 191 | E | B | -0.6158 | |
| 192 | V | B | 0.0000 | |
| 193 | T | B | -1.2466 | |
| 194 | H | B | 0.0000 | |
| 195 | Q | B | -1.6984 | |
| 196 | G | B | -0.3687 | |
| 197 | L | B | -0.2504 | |
| 198 | S | B | -0.5212 | |
| 199 | S | B | -0.4811 | |
| 200 | P | B | -0.6379 | |
| 201 | V | B | -0.1038 | |
| 202 | T | B | -0.3867 | |
| 203 | K | B | -0.5042 | |
| 204 | S | B | -0.4731 | |
| 205 | F | B | 0.0000 | |
| 206 | N | B | -1.7594 | |
| 207 | R | B | -2.3766 | |
| 208 | G | B | -2.0762 | |
| 209 | E | B | -2.2882 | |
| 210 | C | B | -1.0474 | |
| 1 | Q | C | -1.5227 | |
| 2 | V | C | -1.1383 | |
| 3 | Q | C | -1.5841 | |
| 4 | L | C | 0.0000 | |
| 5 | Q | C | -1.6771 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.7469 | |
| 8 | G | C | -0.3499 | |
| 9 | P | C | -0.3985 | |
| 10 | G | C | 0.0000 | |
| 11 | L | C | -0.1883 | |
| 12 | V | C | 0.0000 | |
| 13 | K | C | -1.7441 | |
| 14 | P | C | -1.4864 | |
| 15 | S | C | -1.3418 | |
| 16 | Q | C | -1.8172 | |
| 17 | T | C | -1.3608 | |
| 18 | L | C | 0.0000 | |
| 19 | S | C | -0.7528 | |
| 20 | L | C | 0.0000 | |
| 21 | T | C | -0.7316 | |
| 22 | C | C | 0.0000 | |
| 23 | A | C | -1.1436 | |
| 24 | I | C | 0.0000 | |
| 25 | S | C | -1.1856 | |
| 26 | G | C | -1.2202 | |
| 27 | D | C | -1.0650 | |
| 28 | S | C | -0.6544 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.0066 | |
| 31 | S | C | 0.0931 | |
| 32 | Y | C | 0.6386 | |
| 33 | N | C | -0.8627 | |
| 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 | -0.5559 | |
| 42 | S | C | -1.0640 | |
| 43 | P | C | -1.0500 | |
| 44 | S | C | -1.6354 | |
| 45 | R | C | -2.4769 | |
| 46 | G | C | -1.4883 | |
| 47 | L | C | 0.0000 | |
| 48 | E | C | 0.0000 | |
| 49 | W | C | 0.0000 | |
| 50 | L | C | 0.0000 | |
| 51 | G | C | 0.0000 | |
| 52 | R | C | -0.7536 | |
| 53 | T | C | 0.0000 | |
| 54 | Y | C | 0.2243 | |
| 55 | Y | C | 0.7584 | |
| 56 | R | C | 0.2894 | |
| 57 | S | C | 0.1086 | |
| 58 | G | C | 0.2780 | |
| 59 | W | C | 0.5530 | |
| 60 | Y | C | 0.4172 | |
| 61 | N | C | -0.7075 | |
| 62 | D | C | -1.2730 | |
| 63 | Y | C | -1.5679 | |
| 64 | A | C | -1.9163 | |
| 65 | E | C | -2.6900 | |
| 66 | S | C | -1.5030 | |
| 67 | V | C | 0.0000 | |
| 68 | K | C | -2.3166 | |
| 69 | S | C | -1.4540 | |
| 70 | R | C | -1.4761 | |
| 71 | I | C | 0.0000 | |
| 72 | T | C | -1.2204 | |
| 73 | I | C | 0.0000 | |
| 74 | N | C | -1.5902 | |
| 75 | P | C | -1.3233 | |
| 76 | D | C | -1.6992 | |
| 77 | T | C | -1.3405 | |
| 78 | S | C | -1.3827 | |
| 79 | K | C | -2.2408 | |
| 80 | N | C | -1.6685 | |
| 81 | Q | C | -1.5908 | |
| 82 | F | C | 0.0000 | |
| 83 | S | C | -0.8867 | |
| 84 | L | C | 0.0000 | |
| 85 | Q | C | -1.1653 | |
| 86 | L | C | 0.0000 | |
| 87 | N | C | -1.4000 | |
| 88 | S | C | -1.2855 | |
| 89 | V | C | 0.0000 | |
| 90 | T | C | -1.3080 | |
| 91 | P | C | -1.3776 | |
| 92 | E | C | -2.1953 | |
| 93 | D | C | 0.0000 | |
| 94 | T | C | -0.6128 | |
| 95 | A | C | 0.0000 | |
| 96 | V | C | 0.2388 | |
| 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 | -0.6885 | |
| 105 | I | C | -0.2074 | |
| 106 | T | C | 0.5960 | |
| 107 | V | C | 1.6214 | |
| 108 | F | C | 2.2877 | |
| 109 | G | C | 1.2806 | |
| 110 | V | C | 1.8330 | |
| 111 | N | C | 0.1188 | |
| 112 | V | C | 0.0000 | |
| 113 | D | C | -0.8064 | |
| 114 | A | C | 0.0000 | |
| 115 | F | C | 0.0000 | |
| 116 | D | C | -0.7488 | |
| 117 | M | C | -0.6219 | |
| 118 | W | C | 0.0000 | |
| 119 | G | C | 0.0000 | |
| 120 | Q | C | -1.9288 | |
| 121 | G | C | -1.0373 | |
| 122 | T | C | 0.0000 | |
| 123 | M | C | 0.1512 | |
| 124 | V | C | 0.0000 | |
| 125 | T | C | 0.0000 | |
| 126 | V | C | 0.0000 | |
| 127 | S | C | -0.6428 | |
| 128 | S | C | -0.7301 | |
| 129 | A | C | -0.5139 | |
| 130 | S | C | -0.6622 | |
| 131 | T | C | -0.8105 | |
| 132 | K | C | -1.3325 | |
| 133 | G | C | -1.4529 | |
| 134 | P | C | 0.0000 | |
| 135 | S | C | -0.3509 | |
| 136 | V | C | 0.0000 | |
| 137 | F | C | 0.0000 | |
| 138 | P | C | -1.2430 | |
| 139 | L | C | 0.0000 | |
| 140 | A | C | -1.3346 | |
| 141 | P | C | 0.0000 | |
| 142 | S | C | -0.7673 | |
| 143 | S | C | -0.6756 | |
| 144 | K | C | -0.6602 | |
| 145 | S | C | 0.0000 | |
| 146 | T | C | -0.4474 | |
| 147 | S | C | -0.4084 | |
| 148 | G | C | -0.3556 | |
| 149 | G | C | -0.4889 | |
| 150 | T | C | -0.3540 | |
| 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 | -0.3511 | |
| 160 | Y | C | 0.0000 | |
| 161 | F | C | 0.0000 | |
| 162 | P | C | 0.0000 | |
| 163 | E | C | -0.3039 | |
| 164 | P | C | -0.6419 | |
| 165 | V | C | 0.0000 | |
| 166 | T | C | -0.7762 | |
| 167 | V | C | -0.2714 | |
| 168 | S | C | -0.4094 | |
| 169 | W | C | 0.0000 | |
| 170 | N | C | -0.7030 | |
| 171 | S | C | -0.6034 | |
| 172 | G | C | -0.4730 | |
| 173 | A | C | -0.2140 | |
| 174 | L | C | 0.0180 | |
| 175 | T | C | -0.1561 | |
| 176 | S | C | -0.1708 | |
| 177 | G | C | -0.1968 | |
| 178 | V | C | 0.1779 | |
| 179 | H | C | -0.2652 | |
| 180 | T | C | -0.1431 | |
| 181 | F | C | 0.0000 | |
| 182 | P | C | -0.2704 | |
| 183 | A | C | 0.2465 | |
| 184 | V | C | 0.5358 | |
| 185 | L | C | 1.2119 | |
| 186 | Q | C | 0.3057 | |
| 187 | S | C | -0.0665 | |
| 188 | S | C | -0.2109 | |
| 189 | G | C | 0.0234 | |
| 190 | L | C | 0.1564 | |
| 191 | Y | C | 0.4622 | |
| 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 | -0.1315 | |
| 199 | V | C | 0.0000 | |
| 200 | P | C | -0.4858 | |
| 201 | S | C | -0.4337 | |
| 202 | S | C | -0.5256 | |
| 203 | S | C | -0.5504 | |
| 204 | L | C | -0.7677 | |
| 205 | G | C | -0.9338 | |
| 206 | T | C | -0.6563 | |
| 207 | Q | C | -1.1013 | |
| 208 | T | C | -1.0639 | |
| 209 | Y | C | 0.0000 | |
| 210 | I | C | -1.1917 | |
| 211 | C | C | 0.0000 | |
| 212 | N | C | -1.4506 | |
| 213 | V | C | 0.0000 | |
| 214 | N | C | -2.3555 | |
| 215 | H | C | 0.0000 | |
| 216 | K | C | -2.7606 | |
| 217 | P | C | -1.5638 | |
| 218 | S | C | -1.8618 | |
| 219 | N | C | -2.6363 | |
| 220 | T | C | -2.1999 | |
| 221 | K | C | -2.8024 | |
| 222 | V | C | -1.5134 | |
| 223 | D | C | -2.1583 | |
| 224 | K | C | -1.9446 | |
| 225 | K | C | -2.3718 | |
| 226 | V | C | 0.0000 | |
| 227 | E | C | -2.8837 | |
| 228 | P | C | -1.8571 | |
| 229 | K | C | -2.5292 | |
| 230 | S | C | -1.5791 | |
| 231 | C | C | -1.2640 | |
| 232 | D | C | -2.3336 | |
| 233 | K | C | -2.1256 | |
| 234 | T | C | -1.5211 | |
| 235 | H | C | -1.6794 | |
| 236 | T | C | -0.7217 | |
| 237 | C | C | 0.1305 | |
| 238 | P | C | -0.1487 | |
| 239 | P | C | -0.1480 | |
| 240 | C | C | 0.0945 | |
| 241 | P | C | -0.4666 | |
| 242 | A | C | -0.6775 | |
| 243 | P | C | -0.6803 | |
| 244 | E | C | -1.2803 | |
| 245 | L | C | 0.1505 | |
| 246 | L | C | 0.5081 | |
| 247 | G | C | -0.2522 | |
| 248 | G | C | -0.3032 | |
| 249 | P | C | 0.0000 | |
| 250 | S | C | -0.1481 | |
| 251 | V | C | 0.0000 | |
| 252 | F | C | 1.4769 | |
| 253 | L | C | 1.0994 | |
| 254 | F | C | 1.1684 | |
| 255 | P | C | -0.1317 | |
| 256 | P | C | 0.0000 | |
| 257 | K | C | -1.9849 | |
| 258 | P | C | -1.3044 | |
| 259 | K | C | -1.0836 | |
| 260 | D | C | 0.0000 | |
| 261 | T | C | 0.0000 | |
| 262 | L | C | 0.0000 | |
| 263 | M | C | 0.2594 | |
| 264 | I | C | 1.2702 | |
| 265 | S | C | 0.0706 | |
| 266 | R | C | -1.1761 | |
| 267 | T | C | -0.7184 | |
| 268 | P | C | 0.0000 | |
| 269 | E | C | -1.2355 | |
| 270 | V | C | 0.0000 | |
| 271 | T | C | 0.1949 | |
| 272 | C | C | 0.0000 | |
| 273 | V | C | 0.0000 | |
| 274 | V | C | 0.0000 | |
| 275 | V | C | -0.8050 | |
| 276 | D | C | -1.2677 | |
| 277 | V | C | 0.0000 | |
| 278 | S | C | -2.1925 | |
| 279 | H | C | -2.5976 | |
| 280 | E | C | -2.9669 | |
| 281 | D | C | -2.6138 | |
| 282 | P | C | -2.6752 | |
| 283 | E | C | -3.1005 | |
| 284 | V | C | -1.9953 | |
| 285 | K | C | -2.2417 | |
| 286 | F | C | -1.1273 | |
| 287 | N | C | -1.2306 | |
| 288 | W | C | 0.0000 | |
| 289 | Y | C | -0.8886 | |
| 290 | V | C | -0.9853 | |
| 291 | D | C | -2.1267 | |
| 292 | G | C | -1.0144 | |
| 293 | V | C | 0.3772 | |
| 294 | E | C | -1.4071 | |
| 295 | V | C | -0.8176 | |
| 296 | H | C | -2.0125 | |
| 297 | N | C | -2.2318 | |
| 298 | A | C | -1.8776 | |
| 299 | K | C | -2.3813 | |
| 300 | T | C | -1.8165 | |
| 301 | K | C | -2.1559 | |
| 302 | P | C | -2.2711 | |
| 303 | R | C | -3.3852 | |
| 304 | E | C | -3.6655 | |
| 305 | E | C | -3.3917 | |
| 306 | Q | C | -1.6211 | |
| 307 | Y | C | 0.1882 | |
| 308 | N | C | -0.7028 | |
| 309 | S | C | -1.0399 | |
| 310 | T | C | -1.9140 | |
| 311 | Y | C | 0.0000 | |
| 312 | R | C | -2.4319 | |
| 313 | V | C | 0.0000 | |
| 314 | V | C | -0.8346 | |
| 315 | S | C | 0.0000 | |
| 316 | V | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | T | C | -0.7616 | |
| 319 | V | C | 0.0000 | |
| 320 | L | C | 0.3520 | |
| 321 | H | C | -0.3213 | |
| 322 | Q | C | -1.2744 | |
| 323 | D | C | -1.3971 | |
| 324 | W | C | 0.0000 | |
| 325 | L | C | -1.0152 | |
| 326 | N | C | -2.1154 | |
| 327 | G | C | -2.0320 | |
| 328 | K | C | -2.2141 | |
| 329 | E | C | -2.3468 | |
| 330 | Y | C | 0.0000 | |
| 331 | K | C | -1.4697 | |
| 332 | C | C | 0.0000 | |
| 333 | K | C | -1.2382 | |
| 334 | V | C | 0.0000 | |
| 335 | S | C | -1.4554 | |
| 336 | N | C | 0.0000 | |
| 337 | K | C | -2.5702 | |
| 338 | A | C | -1.3656 | |
| 339 | L | C | 0.0000 | |
| 340 | P | C | -0.4517 | |
| 341 | A | C | -0.5091 | |
| 342 | P | C | -0.8538 | |
| 343 | I | C | -0.7722 | |
| 344 | E | C | -1.2495 | |
| 345 | K | C | -0.6802 | |
| 346 | T | C | -0.7162 | |
| 347 | I | C | -0.1832 | |
| 348 | S | C | -1.1655 | |
| 349 | K | C | -1.3277 | |
| 350 | A | C | -1.2100 | |
| 351 | K | C | -2.3429 | |
| 352 | G | C | -2.0857 | |
| 353 | Q | C | -2.1909 | |
| 354 | P | C | -2.2495 | |
| 355 | R | C | -3.1077 | |
| 356 | E | C | -3.0127 | |
| 357 | P | C | 0.0000 | |
| 358 | Q | C | -1.4911 | |
| 359 | V | C | 0.0000 | |
| 360 | Y | C | 0.0000 | |
| 361 | T | C | -0.8351 | |
| 362 | L | C | 0.0000 | |
| 363 | P | C | -0.3972 | |
| 364 | P | C | -0.8846 | |
| 365 | S | C | 0.0000 | |
| 366 | R | C | -2.6754 | |
| 367 | D | C | -2.8487 | |
| 368 | E | C | 0.0000 | |
| 369 | L | C | -1.8600 | |
| 370 | T | C | -1.6508 | |
| 371 | K | C | -2.2493 | |
| 372 | N | C | -2.5170 | |
| 373 | Q | C | -2.3243 | |
| 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 | -0.6332 | |
| 382 | G | C | -1.2744 | |
| 383 | F | C | 0.0000 | |
| 384 | Y | C | -1.4592 | |
| 385 | P | C | 0.0000 | |
| 386 | S | C | -0.3347 | |
| 387 | D | C | -1.2287 | |
| 388 | I | C | -0.6360 | |
| 389 | A | C | -0.5554 | |
| 390 | V | C | 0.0000 | |
| 391 | E | C | -1.0514 | |
| 392 | W | C | 0.0000 | |
| 393 | E | C | -1.6627 | |
| 394 | S | C | 0.0000 | |
| 395 | N | C | -1.8771 | |
| 396 | G | C | -1.7472 | |
| 397 | Q | C | -2.2193 | |
| 398 | P | C | -1.8149 | |
| 399 | E | C | 0.0000 | |
| 400 | N | C | -1.9610 | |
| 401 | N | C | -1.3989 | |
| 402 | Y | C | -0.9425 | |
| 403 | K | C | -0.7256 | |
| 404 | T | C | -0.2321 | |
| 405 | T | C | 0.0000 | |
| 406 | P | C | -0.1321 | |
| 407 | P | C | 0.1772 | |
| 408 | V | C | 0.6112 | |
| 409 | L | C | 0.9517 | |
| 410 | D | C | -0.4784 | |
| 411 | S | C | -1.1611 | |
| 412 | D | C | -1.9253 | |
| 413 | G | C | -0.9435 | |
| 414 | S | C | 0.0000 | |
| 415 | F | C | 0.0914 | |
| 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 | -0.8810 | |
| 423 | V | C | 0.0000 | |
| 424 | D | C | -2.4757 | |
| 425 | K | C | -2.5149 | |
| 426 | S | C | -2.1561 | |
| 427 | R | C | -1.9610 | |
| 428 | W | C | 0.0000 | |
| 429 | Q | C | -2.1638 | |
| 430 | Q | C | -2.0704 | |
| 431 | G | C | -1.2521 | |
| 432 | N | C | -0.9698 | |
| 433 | V | C | -0.0688 | |
| 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 | -1.2429 | |
| 442 | A | C | -1.8025 | |
| 443 | L | C | -1.5877 | |
| 444 | H | C | -1.7635 | |
| 445 | N | C | -1.4735 | |
| 446 | H | C | -0.9739 | |
| 447 | Y | C | -0.4939 | |
| 448 | T | C | -0.7707 | |
| 449 | Q | C | -1.1975 | |
| 450 | K | C | -1.1935 | |
| 451 | S | C | -0.6178 | |
| 452 | L | C | 0.0000 | |
| 453 | S | C | -0.2295 | |
| 454 | L | C | -0.3379 | |
| 455 | S | C | -0.6077 | |
| 456 | P | C | -0.9829 | |
| 457 | G | C | -1.4242 | |
| 458 | K | C | -2.0325 | |
| 1 | Q | D | -1.5410 | |
| 2 | V | D | -1.2589 | |
| 3 | Q | D | -1.6137 | |
| 4 | L | D | 0.0000 | |
| 5 | Q | D | -1.6947 | |
| 6 | Q | D | 0.0000 | |
| 7 | S | D | -0.8993 | |
| 8 | G | D | -0.6112 | |
| 9 | P | D | -0.5211 | |
| 10 | G | D | -0.3467 | |
| 11 | L | D | -0.2134 | |
| 12 | V | D | 0.0000 | |
| 13 | K | D | -1.6377 | |
| 14 | P | D | -1.4167 | |
| 15 | S | D | -1.2603 | |
| 16 | Q | D | -1.6752 | |
| 17 | T | D | -1.2929 | |
| 18 | L | D | 0.0000 | |
| 19 | S | D | -0.8428 | |
| 20 | L | D | 0.0000 | |
| 21 | T | D | -0.8088 | |
| 22 | C | D | 0.0000 | |
| 23 | A | D | -1.1529 | |
| 24 | I | D | 0.0000 | |
| 25 | S | D | -1.2286 | |
| 26 | G | D | -1.2640 | |
| 27 | D | D | -1.1533 | |
| 28 | S | D | -0.6925 | |
| 29 | V | D | 0.0000 | |
| 30 | S | D | -0.0500 | |
| 31 | S | D | -0.0031 | |
| 32 | Y | D | 0.5288 | |
| 33 | N | D | -1.0073 | |
| 34 | A | D | 0.0000 | |
| 35 | V | D | 0.0000 | |
| 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 | -0.3458 | |
| 42 | S | D | -0.7099 | |
| 43 | P | D | -0.7236 | |
| 44 | S | D | -1.0825 | |
| 45 | R | D | -1.4029 | |
| 46 | G | D | -1.0396 | |
| 47 | L | D | 0.0000 | |
| 48 | E | D | -0.9478 | |
| 49 | W | D | 0.0000 | |
| 50 | L | D | 0.0000 | |
| 51 | G | D | 0.0000 | |
| 52 | R | D | -0.8571 | |
| 53 | T | D | 0.0000 | |
| 54 | Y | D | 0.0957 | |
| 55 | Y | D | 0.5438 | |
| 56 | R | D | 0.0534 | |
| 57 | S | D | -0.0115 | |
| 58 | G | D | 0.1809 | |
| 59 | W | D | 0.4294 | |
| 60 | Y | D | 0.2136 | |
| 61 | N | D | -1.0510 | |
| 62 | D | D | -1.4697 | |
| 63 | Y | D | -1.6729 | |
| 64 | A | D | -1.9616 | |
| 65 | E | D | -2.6850 | |
| 66 | S | D | -1.5186 | |
| 67 | V | D | 0.0000 | |
| 68 | K | D | -2.2711 | |
| 69 | S | D | -1.4308 | |
| 70 | R | D | -1.4632 | |
| 71 | I | D | 0.0000 | |
| 72 | T | D | -1.2852 | |
| 73 | I | D | 0.0000 | |
| 74 | N | D | -1.6067 | |
| 75 | P | D | -1.2959 | |
| 76 | D | D | -1.5969 | |
| 77 | T | D | -1.2869 | |
| 78 | S | D | -1.3508 | |
| 79 | K | D | -2.2093 | |
| 80 | N | D | -1.6480 | |
| 81 | Q | D | -1.5566 | |
| 82 | F | D | 0.0000 | |
| 83 | S | D | -0.9132 | |
| 84 | L | D | 0.0000 | |
| 85 | Q | D | -1.1847 | |
| 86 | L | D | 0.0000 | |
| 87 | N | D | -1.3632 | |
| 88 | S | D | -1.2128 | |
| 89 | V | D | 0.0000 | |
| 90 | T | D | -1.2958 | |
| 91 | P | D | -1.3809 | |
| 92 | E | D | -2.0772 | |
| 93 | D | D | 0.0000 | |
| 94 | T | D | -0.5962 | |
| 95 | A | D | 0.0000 | |
| 96 | V | D | 0.2632 | |
| 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 | -0.9512 | |
| 105 | I | D | -0.3591 | |
| 106 | T | D | 0.5097 | |
| 107 | V | D | 1.6168 | |
| 108 | F | D | 2.2926 | |
| 109 | G | D | 1.2777 | |
| 110 | V | D | 1.8052 | |
| 111 | N | D | 0.0587 | |
| 112 | V | D | 0.0000 | |
| 113 | D | D | -0.8263 | |
| 114 | A | D | 0.0000 | |
| 115 | F | D | 0.0000 | |
| 116 | D | D | -0.6643 | |
| 117 | M | D | -0.5414 | |
| 118 | W | D | -0.8709 | |
| 119 | G | D | 0.0000 | |
| 120 | Q | D | -1.8603 | |
| 121 | G | D | 0.0000 | |
| 122 | T | D | -0.2046 | |
| 123 | M | D | 0.3489 | |
| 124 | V | D | 0.0000 | |
| 125 | T | D | -0.3541 | |
| 126 | V | D | 0.0000 | |
| 127 | S | D | -0.6223 | |
| 128 | S | D | -0.7027 | |
| 129 | A | D | -0.4978 | |
| 130 | S | D | -0.6494 | |
| 131 | T | D | -0.8440 | |
| 132 | K | D | -1.3480 | |
| 133 | G | D | -1.4077 | |
| 134 | P | D | 0.0000 | |
| 135 | S | D | -0.2519 | |
| 136 | V | D | 0.0000 | |
| 137 | F | D | 0.0000 | |
| 138 | P | D | -1.3181 | |
| 139 | L | D | 0.0000 | |
| 140 | A | D | -1.3314 | |
| 141 | P | D | 0.0000 | |
| 142 | S | D | -0.7940 | |
| 143 | S | D | -0.6978 | |
| 144 | K | D | -0.7351 | |
| 145 | S | D | 0.0000 | |
| 146 | T | D | -0.4711 | |
| 147 | S | D | -0.4115 | |
| 148 | G | D | -0.4296 | |
| 149 | G | D | -0.4834 | |
| 150 | T | D | -0.3334 | |
| 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 | -0.3470 | |
| 160 | Y | D | 0.0000 | |
| 161 | F | D | 0.0000 | |
| 162 | P | D | 0.0000 | |
| 163 | E | D | -0.3684 | |
| 164 | P | D | -0.5796 | |
| 165 | V | D | 0.0000 | |
| 166 | T | D | -0.6132 | |
| 167 | V | D | -0.3118 | |
| 168 | S | D | -0.3397 | |
| 169 | W | D | 0.0000 | |
| 170 | N | D | -0.7002 | |
| 171 | S | D | -0.6106 | |
| 172 | G | D | -0.4701 | |
| 173 | A | D | -0.2132 | |
| 174 | L | D | 0.0220 | |
| 175 | T | D | -0.1518 | |
| 176 | S | D | -0.1661 | |
| 177 | G | D | -0.1772 | |
| 178 | V | D | 0.1901 | |
| 179 | H | D | -0.2634 | |
| 180 | T | D | -0.1283 | |
| 181 | F | D | 0.0000 | |
| 182 | P | D | -0.2833 | |
| 183 | A | D | 0.2329 | |
| 184 | V | D | 0.5545 | |
| 185 | L | D | 1.2368 | |
| 186 | Q | D | 0.3274 | |
| 187 | S | D | -0.0552 | |
| 188 | S | D | -0.1995 | |
| 189 | G | D | 0.0448 | |
| 190 | L | D | 0.1561 | |
| 191 | Y | D | 0.4602 | |
| 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 | -0.1224 | |
| 199 | V | D | 0.0000 | |
| 200 | P | D | -0.4842 | |
| 201 | S | D | -0.4248 | |
| 202 | S | D | -0.5210 | |
| 203 | S | D | -0.5440 | |
| 204 | L | D | -0.7548 | |
| 205 | G | D | -0.9267 | |
| 206 | T | D | -0.6556 | |
| 207 | Q | D | -1.1031 | |
| 208 | T | D | -1.0420 | |
| 209 | Y | D | 0.0000 | |
| 210 | I | D | -1.1734 | |
| 211 | C | D | 0.0000 | |
| 212 | N | D | -1.3333 | |
| 213 | V | D | 0.0000 | |
| 214 | N | D | -1.8592 | |
| 215 | H | D | 0.0000 | |
| 216 | K | D | -2.7367 | |
| 217 | P | D | -1.6088 | |
| 218 | S | D | -1.8499 | |
| 219 | N | D | -2.5862 | |
| 220 | T | D | -2.0766 | |
| 221 | K | D | -2.5944 | |
| 222 | V | D | -1.4070 | |
| 223 | D | D | -2.1493 | |
| 224 | K | D | -1.9489 | |
| 225 | K | D | -2.3101 | |
| 226 | V | D | 0.0000 | |
| 227 | E | D | -2.8621 | |
| 228 | P | D | -1.8580 | |
| 229 | K | D | -2.5417 | |
| 230 | S | D | -1.6426 | |
| 231 | C | D | -1.3811 | |
| 232 | D | D | -2.2845 | |
| 233 | K | D | -2.3445 | |
| 234 | T | D | -1.6844 | |
| 235 | H | D | -1.8726 | |
| 236 | T | D | -0.6610 | |
| 237 | C | D | -0.1225 | |
| 238 | P | D | -0.2501 | |
| 239 | P | D | -0.1817 | |
| 240 | C | D | 0.1204 | |
| 241 | P | D | -0.4264 | |
| 242 | A | D | -0.6639 | |
| 243 | P | D | -0.5675 | |
| 244 | E | D | -1.1844 | |
| 245 | L | D | 0.3841 | |
| 246 | L | D | 0.8792 | |
| 247 | G | D | -0.0625 | |
| 248 | G | D | -0.1220 | |
| 249 | P | D | 0.0000 | |
| 250 | S | D | -0.0376 | |
| 251 | V | D | 0.0000 | |
| 252 | F | D | 1.4712 | |
| 253 | L | D | 1.0694 | |
| 254 | F | D | 1.1125 | |
| 255 | P | D | -0.2595 | |
| 256 | P | D | 0.0000 | |
| 257 | K | D | -2.2748 | |
| 258 | P | D | -1.3753 | |
| 259 | K | D | -1.2832 | |
| 260 | D | D | 0.0000 | |
| 261 | T | D | 0.0000 | |
| 262 | L | D | 0.0000 | |
| 263 | M | D | 0.1313 | |
| 264 | I | D | 1.2698 | |
| 265 | S | D | -0.1552 | |
| 266 | R | D | -1.6826 | |
| 267 | T | D | -0.9957 | |
| 268 | P | D | 0.0000 | |
| 269 | E | D | -1.3737 | |
| 270 | V | D | 0.0000 | |
| 271 | T | D | 0.1852 | |
| 272 | C | D | 0.0000 | |
| 273 | V | D | 0.0000 | |
| 274 | V | D | 0.0000 | |
| 275 | V | D | -0.8185 | |
| 276 | D | D | -1.1908 | |
| 277 | V | D | 0.0000 | |
| 278 | S | D | -1.9960 | |
| 279 | H | D | -2.5768 | |
| 280 | E | D | -2.9421 | |
| 281 | D | D | -2.5577 | |
| 282 | P | D | -2.6506 | |
| 283 | E | D | -3.0763 | |
| 284 | V | D | -1.9801 | |
| 285 | K | D | -2.2292 | |
| 286 | F | D | -1.1481 | |
| 287 | N | D | -1.0878 | |
| 288 | W | D | 0.0000 | |
| 289 | Y | D | -0.6769 | |
| 290 | V | D | -1.0095 | |
| 291 | D | D | -2.2627 | |
| 292 | G | D | -0.9605 | |
| 293 | V | D | 0.5485 | |
| 294 | E | D | -0.6518 | |
| 295 | V | D | -0.5412 | |
| 296 | H | D | -1.8852 | |
| 297 | N | D | -2.1834 | |
| 298 | A | D | -1.9851 | |
| 299 | K | D | -2.5732 | |
| 300 | T | D | -2.1741 | |
| 301 | K | D | -2.8792 | |
| 302 | P | D | -2.6303 | |
| 303 | R | D | -3.5890 | |
| 304 | E | D | -3.7821 | |
| 305 | E | D | -3.3863 | |
| 306 | Q | D | -1.5978 | |
| 307 | Y | D | 0.1957 | |
| 308 | N | D | -0.7130 | |
| 309 | S | D | -1.0406 | |
| 310 | T | D | -1.9105 | |
| 311 | Y | D | 0.0000 | |
| 312 | R | D | -2.5574 | |
| 313 | V | D | 0.0000 | |
| 314 | V | D | -1.0635 | |
| 315 | S | D | 0.0000 | |
| 316 | V | D | 0.0000 | |
| 317 | L | D | 0.0000 | |
| 318 | T | D | -0.8012 | |
| 319 | V | D | 0.0000 | |
| 320 | L | D | 0.3127 | |
| 321 | H | D | -0.4037 | |
| 322 | Q | D | -1.2962 | |
| 323 | D | D | -1.4812 | |
| 324 | W | D | 0.0000 | |
| 325 | L | D | -1.0354 | |
| 326 | N | D | -2.1676 | |
| 327 | G | D | -2.1382 | |
| 328 | K | D | -2.4582 | |
| 329 | E | D | -2.6042 | |
| 330 | Y | D | 0.0000 | |
| 331 | K | D | -1.5650 | |
| 332 | C | D | 0.0000 | |
| 333 | K | D | -1.3704 | |
| 334 | V | D | 0.0000 | |
| 335 | S | D | -1.5075 | |
| 336 | N | D | 0.0000 | |
| 337 | K | D | -2.5659 | |
| 338 | A | D | -1.3635 | |
| 339 | L | D | 0.0000 | |
| 340 | P | D | -0.5015 | |
| 341 | A | D | -0.6105 | |
| 342 | P | D | -1.0443 | |
| 343 | I | D | -0.9555 | |
| 344 | E | D | -1.6239 | |
| 345 | K | D | -0.8593 | |
| 346 | T | D | -0.9070 | |
| 347 | I | D | -0.2997 | |
| 348 | S | D | -1.3277 | |
| 349 | K | D | -1.3635 | |
| 350 | A | D | -1.1741 | |
| 351 | K | D | -2.3358 | |
| 352 | G | D | -1.9675 | |
| 353 | Q | D | -2.1350 | |
| 354 | P | D | -1.7784 | |
| 355 | R | D | -2.1378 | |
| 356 | E | D | -2.6687 | |
| 357 | P | D | 0.0000 | |
| 358 | Q | D | -1.4336 | |
| 359 | V | D | 0.0000 | |
| 360 | Y | D | 0.0000 | |
| 361 | T | D | -0.7810 | |
| 362 | L | D | 0.0000 | |
| 363 | P | D | -0.3813 | |
| 364 | P | D | -0.8566 | |
| 365 | S | D | 0.0000 | |
| 366 | R | D | -2.6501 | |
| 367 | D | D | -2.8240 | |
| 368 | E | D | 0.0000 | |
| 369 | L | D | -1.8157 | |
| 370 | T | D | -1.6300 | |
| 371 | K | D | -2.2582 | |
| 372 | N | D | -2.5119 | |
| 373 | Q | D | -2.2999 | |
| 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 | -0.5351 | |
| 382 | G | D | -1.0243 | |
| 383 | F | D | 0.0000 | |
| 384 | Y | D | -1.0293 | |
| 385 | P | D | 0.0000 | |
| 386 | S | D | -0.1400 | |
| 387 | D | D | -1.0809 | |
| 388 | I | D | -0.5833 | |
| 389 | A | D | 0.0000 | |
| 390 | V | D | 0.0000 | |
| 391 | E | D | -1.1550 | |
| 392 | W | D | 0.0000 | |
| 393 | E | D | -1.6277 | |
| 394 | S | D | 0.0000 | |
| 395 | N | D | -1.8687 | |
| 396 | G | D | -1.7332 | |
| 397 | Q | D | -2.2043 | |
| 398 | P | D | -1.8171 | |
| 399 | E | D | 0.0000 | |
| 400 | N | D | -2.0051 | |
| 401 | N | D | -1.4610 | |
| 402 | Y | D | -1.0593 | |
| 403 | K | D | -0.9193 | |
| 404 | T | D | -0.3355 | |
| 405 | T | D | 0.0000 | |
| 406 | P | D | -0.1166 | |
| 407 | P | D | 0.2340 | |
| 408 | V | D | 0.7062 | |
| 409 | L | D | 1.0922 | |
| 410 | D | D | -0.3308 | |
| 411 | S | D | -1.0548 | |
| 412 | D | D | -1.8289 | |
| 413 | G | D | -0.7571 | |
| 414 | S | D | 0.0000 | |
| 415 | F | D | 0.2994 | |
| 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 | -0.9103 | |
| 423 | V | D | 0.0000 | |
| 424 | D | D | -2.5084 | |
| 425 | K | D | -2.5476 | |
| 426 | S | D | -2.2186 | |
| 427 | R | D | -2.0115 | |
| 428 | W | D | 0.0000 | |
| 429 | Q | D | -2.3195 | |
| 430 | Q | D | -2.1502 | |
| 431 | G | D | -1.3021 | |
| 432 | N | D | -1.0143 | |
| 433 | V | D | -0.0350 | |
| 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 | -1.0787 | |
| 442 | A | D | -1.5030 | |
| 443 | L | D | -1.4256 | |
| 444 | H | D | -1.7450 | |
| 445 | N | D | -1.6565 | |
| 446 | H | D | -1.1559 | |
| 447 | Y | D | -0.4158 | |
| 448 | T | D | -0.6514 | |
| 449 | Q | D | -0.9914 | |
| 450 | K | D | -0.9571 | |
| 451 | S | D | -0.4969 | |
| 452 | L | D | 0.0000 | |
| 453 | S | D | -0.2221 | |
| 454 | L | D | -0.3024 | |
| 455 | S | D | -0.6659 | |
| 456 | P | D | -0.9554 | |
| 457 | G | D | -1.4120 | |
| 458 | K | D | -2.0305 |
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 | -0.7286 | 4.7391 | View | CSV | PDB |
| 4.5 | -0.7751 | 4.7391 | View | CSV | PDB |
| 5.0 | -0.8294 | 4.7391 | View | CSV | PDB |
| 5.5 | -0.8795 | 4.7391 | View | CSV | PDB |
| 6.0 | -0.9133 | 4.7391 | View | CSV | PDB |
| 6.5 | -0.9228 | 4.7391 | View | CSV | PDB |
| 7.0 | -0.9086 | 4.7391 | View | CSV | PDB |
| 7.5 | -0.879 | 4.7391 | View | CSV | PDB |
| 8.0 | -0.8409 | 4.7391 | View | CSV | PDB |
| 8.5 | -0.7969 | 4.7391 | View | CSV | PDB |
| 9.0 | -0.7473 | 4.7391 | 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