| 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:18)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/79b7bd70f34038b/tmp/folded.pdb (00:16:18)
[INFO] Main: Simulation completed successfully. (00:22:49)
|
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 | -2.6049 | |
| 2 | I | A | -1.7728 | |
| 3 | Q | A | -2.2705 | |
| 4 | M | A | 0.0000 | |
| 5 | T | A | -1.4414 | |
| 6 | Q | A | 0.0000 | |
| 7 | S | A | -0.7419 | |
| 8 | P | A | -0.5960 | |
| 9 | S | A | -1.0075 | |
| 10 | S | A | -0.9582 | |
| 11 | L | A | -0.5361 | |
| 12 | S | A | -0.7511 | |
| 13 | A | A | 0.0000 | |
| 14 | S | A | -0.4805 | |
| 15 | V | A | -0.0230 | |
| 16 | G | A | -0.4641 | |
| 17 | D | A | -1.1587 | |
| 18 | R | A | -1.9932 | |
| 19 | V | A | 0.0000 | |
| 20 | T | A | -0.5614 | |
| 21 | I | A | 0.0000 | |
| 22 | T | A | -0.8010 | |
| 23 | C | A | 0.0000 | |
| 24 | R | A | -2.7369 | |
| 25 | T | A | 0.0000 | |
| 26 | S | A | -1.8293 | |
| 27 | Q | A | -1.8786 | |
| 28 | S | A | -0.8587 | |
| 29 | L | A | 0.3728 | |
| 30 | S | A | 0.0727 | |
| 31 | S | A | 0.1673 | |
| 32 | Y | A | 0.4355 | |
| 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 | -1.1806 | |
| 39 | K | A | -1.5388 | |
| 40 | P | A | -1.4821 | |
| 41 | G | A | -1.5999 | |
| 42 | K | A | -2.4967 | |
| 43 | A | A | -1.5271 | |
| 44 | P | A | 0.0000 | |
| 45 | K | A | -1.0775 | |
| 46 | L | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | I | A | 0.0000 | |
| 49 | Y | A | 0.0335 | |
| 50 | A | A | 0.0000 | |
| 51 | A | A | -0.3342 | |
| 52 | S | A | -0.5773 | |
| 53 | S | A | -0.6484 | |
| 54 | R | A | -1.1998 | |
| 55 | G | A | -0.8379 | |
| 56 | S | A | -0.7531 | |
| 57 | G | A | -0.7792 | |
| 58 | V | A | 0.0000 | |
| 59 | P | A | -0.5710 | |
| 60 | S | A | -0.6145 | |
| 61 | R | A | -0.6331 | |
| 62 | F | A | 0.0000 | |
| 63 | S | A | -0.5568 | |
| 64 | G | A | -0.5214 | |
| 65 | S | A | -0.6573 | |
| 66 | G | A | -1.1200 | |
| 67 | S | A | -0.8861 | |
| 68 | G | A | -1.0579 | |
| 69 | T | A | -1.5544 | |
| 70 | D | A | -1.9829 | |
| 71 | F | A | 0.0000 | |
| 72 | T | A | -0.6610 | |
| 73 | L | A | 0.0000 | |
| 74 | T | A | -0.5760 | |
| 75 | I | A | 0.0000 | |
| 76 | S | A | -1.0279 | |
| 77 | S | A | -0.8113 | |
| 78 | L | A | 0.0000 | |
| 79 | Q | A | 0.0000 | |
| 80 | P | A | -0.2316 | |
| 81 | E | A | 0.0000 | |
| 82 | D | A | 0.0000 | |
| 83 | F | A | -0.3344 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -1.0612 | |
| 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 | 0.0000 | |
| 92 | R | A | -1.9491 | |
| 93 | T | A | -1.4890 | |
| 94 | F | A | 0.0000 | |
| 95 | G | A | 0.0000 | |
| 96 | Q | A | -1.8961 | |
| 97 | G | A | 0.0000 | |
| 98 | T | A | 0.0000 | |
| 99 | K | A | -1.9727 | |
| 100 | V | A | 0.0000 | |
| 101 | E | A | -1.0347 | |
| 102 | I | A | 0.0000 | |
| 103 | K | A | -0.4107 | |
| 104 | R | A | -0.2663 | |
| 105 | T | A | -0.0412 | |
| 106 | V | A | 0.0500 | |
| 107 | A | A | -0.1176 | |
| 108 | A | A | 0.0432 | |
| 109 | P | A | 0.0000 | |
| 110 | S | A | -0.1543 | |
| 111 | V | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | F | A | 0.0000 | |
| 115 | P | A | -0.4371 | |
| 116 | P | A | 0.0000 | |
| 117 | S | A | -1.6841 | |
| 118 | D | A | -2.8675 | |
| 119 | E | A | -2.8718 | |
| 120 | Q | A | 0.0000 | |
| 121 | L | A | -2.1914 | |
| 122 | K | A | -2.7949 | |
| 123 | S | A | -1.7217 | |
| 124 | G | A | -1.1937 | |
| 125 | T | A | -0.9334 | |
| 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 | -0.6318 | |
| 135 | F | A | 0.0000 | |
| 136 | Y | A | 0.0000 | |
| 137 | P | A | 0.0000 | |
| 138 | R | A | -2.0574 | |
| 139 | E | A | -2.4478 | |
| 140 | A | A | -1.5407 | |
| 141 | K | A | -1.4954 | |
| 142 | V | A | -0.7555 | |
| 143 | Q | A | -0.5289 | |
| 144 | W | A | 0.0000 | |
| 145 | K | A | -0.5323 | |
| 146 | V | A | 0.0000 | |
| 147 | D | A | -1.6689 | |
| 148 | N | A | -1.4374 | |
| 149 | A | A | -0.5408 | |
| 150 | L | A | 0.5690 | |
| 151 | Q | A | -0.3838 | |
| 152 | S | A | -0.6419 | |
| 153 | G | A | -0.8364 | |
| 154 | N | A | -1.0773 | |
| 155 | S | A | -1.1634 | |
| 156 | Q | A | -1.1920 | |
| 157 | E | A | -1.4532 | |
| 158 | S | A | -0.8048 | |
| 159 | V | A | -0.6343 | |
| 160 | T | A | 0.0000 | |
| 161 | E | A | -2.1777 | |
| 162 | Q | A | 0.0000 | |
| 163 | D | A | -1.8126 | |
| 164 | S | A | -1.7452 | |
| 165 | K | A | -2.2505 | |
| 166 | D | A | -1.4270 | |
| 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 | -0.5856 | |
| 175 | L | A | 0.0000 | |
| 176 | T | A | -0.4833 | |
| 177 | L | A | -0.6631 | |
| 178 | S | A | -0.8817 | |
| 179 | K | A | -1.8541 | |
| 180 | A | A | -1.6213 | |
| 181 | D | A | -2.4633 | |
| 182 | Y | A | 0.0000 | |
| 183 | E | A | -3.0624 | |
| 184 | K | A | -3.2630 | |
| 185 | H | A | -2.4981 | |
| 186 | K | A | -2.5412 | |
| 187 | V | A | -1.1255 | |
| 188 | Y | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | C | A | 0.0000 | |
| 191 | E | A | -0.3483 | |
| 192 | V | A | 0.0000 | |
| 193 | T | A | -0.6189 | |
| 194 | H | A | 0.0000 | |
| 195 | Q | A | 0.0000 | |
| 196 | G | A | 0.0215 | |
| 197 | L | A | 0.1633 | |
| 198 | S | A | -0.0363 | |
| 199 | S | A | -0.2574 | |
| 200 | P | A | -0.3267 | |
| 201 | V | A | 0.3736 | |
| 202 | T | A | -0.0332 | |
| 203 | K | A | -0.2090 | |
| 204 | S | A | -0.2106 | |
| 205 | F | A | 0.0000 | |
| 206 | N | A | -1.3036 | |
| 207 | R | A | -1.8432 | |
| 208 | G | A | -1.4298 | |
| 209 | E | A | -1.8256 | |
| 210 | C | A | -1.3356 | |
| 1 | D | B | -2.4989 | |
| 2 | I | B | -1.6121 | |
| 3 | Q | B | -2.3121 | |
| 4 | M | B | 0.0000 | |
| 5 | T | B | -1.3852 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.7322 | |
| 8 | P | B | -0.5926 | |
| 9 | S | B | -0.9978 | |
| 10 | S | B | -0.9579 | |
| 11 | L | B | -0.5626 | |
| 12 | S | B | -0.5608 | |
| 13 | A | B | 0.0000 | |
| 14 | S | B | -0.5065 | |
| 15 | V | B | -0.0136 | |
| 16 | G | B | -0.4585 | |
| 17 | D | B | -1.2180 | |
| 18 | R | B | -2.0310 | |
| 19 | V | B | 0.0000 | |
| 20 | T | B | -0.5618 | |
| 21 | I | B | 0.0000 | |
| 22 | T | B | -0.7616 | |
| 23 | C | B | 0.0000 | |
| 24 | R | B | -2.6722 | |
| 25 | T | B | 0.0000 | |
| 26 | S | B | -1.7795 | |
| 27 | Q | B | -1.8431 | |
| 28 | S | B | -0.8193 | |
| 29 | L | B | 0.3817 | |
| 30 | S | B | -0.1856 | |
| 31 | S | B | 0.0622 | |
| 32 | Y | B | 0.3414 | |
| 33 | T | B | 0.0000 | |
| 34 | H | B | 0.0000 | |
| 35 | W | B | 0.0000 | |
| 36 | Y | B | 0.0000 | |
| 37 | Q | B | -1.0461 | |
| 38 | Q | B | 0.0000 | |
| 39 | K | B | -1.2202 | |
| 40 | P | B | -1.3110 | |
| 41 | G | B | -1.5151 | |
| 42 | K | B | -2.5486 | |
| 43 | A | B | -1.6902 | |
| 44 | P | B | 0.0000 | |
| 45 | K | B | -1.8913 | |
| 46 | L | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | Y | B | -0.0301 | |
| 50 | A | B | 0.0000 | |
| 51 | A | B | -0.2695 | |
| 52 | S | B | -0.4711 | |
| 53 | S | B | -0.7012 | |
| 54 | R | B | -1.4001 | |
| 55 | G | B | -1.0411 | |
| 56 | S | B | -0.8026 | |
| 57 | G | B | -0.8135 | |
| 58 | V | B | 0.0000 | |
| 59 | P | B | -0.5987 | |
| 60 | S | B | -0.6341 | |
| 61 | R | B | -0.5959 | |
| 62 | F | B | 0.0000 | |
| 63 | S | B | -0.5564 | |
| 64 | G | B | 0.0000 | |
| 65 | S | B | -0.5089 | |
| 66 | G | B | -0.9872 | |
| 67 | S | B | -0.8841 | |
| 68 | G | B | -0.9716 | |
| 69 | T | B | -1.4603 | |
| 70 | D | B | -1.8263 | |
| 71 | F | B | 0.0000 | |
| 72 | T | B | -0.5850 | |
| 73 | L | B | 0.0000 | |
| 74 | T | B | -0.5485 | |
| 75 | I | B | 0.0000 | |
| 76 | S | B | -1.0234 | |
| 77 | S | B | -0.7689 | |
| 78 | L | B | 0.0000 | |
| 79 | Q | B | 0.0000 | |
| 80 | P | B | -0.1043 | |
| 81 | E | B | 0.0000 | |
| 82 | D | B | 0.0000 | |
| 83 | F | B | -0.3131 | |
| 84 | A | B | 0.0000 | |
| 85 | T | B | 0.0000 | |
| 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 | -0.7538 | |
| 92 | R | B | -1.3992 | |
| 93 | T | B | -1.1144 | |
| 94 | F | B | -0.5448 | |
| 95 | G | B | 0.0000 | |
| 96 | Q | B | -1.8208 | |
| 97 | G | B | 0.0000 | |
| 98 | T | B | 0.0000 | |
| 99 | K | B | -1.9608 | |
| 100 | V | B | 0.0000 | |
| 101 | E | B | -1.1042 | |
| 102 | I | B | 0.0000 | |
| 103 | K | B | -0.5709 | |
| 104 | R | B | -0.2791 | |
| 105 | T | B | -0.0060 | |
| 106 | V | B | 0.0155 | |
| 107 | A | B | -0.2029 | |
| 108 | A | B | -0.0008 | |
| 109 | P | B | 0.0000 | |
| 110 | S | B | -0.1894 | |
| 111 | V | B | 0.0000 | |
| 112 | F | B | 0.0000 | |
| 113 | I | B | 0.0000 | |
| 114 | F | B | 0.0000 | |
| 115 | P | B | -0.4777 | |
| 116 | P | B | 0.0000 | |
| 117 | S | B | -1.7596 | |
| 118 | D | B | -2.8737 | |
| 119 | E | B | -2.8647 | |
| 120 | Q | B | 0.0000 | |
| 121 | L | B | -2.2409 | |
| 122 | K | B | -2.8176 | |
| 123 | S | B | -1.7495 | |
| 124 | G | B | -1.2507 | |
| 125 | T | B | -0.9240 | |
| 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 | -0.8998 | |
| 135 | F | B | 0.0000 | |
| 136 | Y | B | 0.0000 | |
| 137 | P | B | -1.4236 | |
| 138 | R | B | -2.5243 | |
| 139 | E | B | -2.6128 | |
| 140 | A | B | -1.4494 | |
| 141 | K | B | -1.0470 | |
| 142 | V | B | -0.3354 | |
| 143 | Q | B | -0.2533 | |
| 144 | W | B | 0.0000 | |
| 145 | K | B | -0.5696 | |
| 146 | V | B | 0.0000 | |
| 147 | D | B | -1.5339 | |
| 148 | N | B | -1.4848 | |
| 149 | A | B | -0.6506 | |
| 150 | L | B | 0.4644 | |
| 151 | Q | B | -0.3998 | |
| 152 | S | B | -0.5061 | |
| 153 | G | B | -0.6467 | |
| 154 | N | B | -0.9384 | |
| 155 | S | B | -1.0427 | |
| 156 | Q | B | -1.1065 | |
| 157 | E | B | -1.3199 | |
| 158 | S | B | -0.7627 | |
| 159 | V | B | -0.7267 | |
| 160 | T | B | 0.0000 | |
| 161 | E | B | -2.1973 | |
| 162 | Q | B | 0.0000 | |
| 163 | D | B | -1.7953 | |
| 164 | S | B | -1.4043 | |
| 165 | K | B | -1.9312 | |
| 166 | D | B | -1.2947 | |
| 167 | S | B | -1.2940 | |
| 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 | -0.5400 | |
| 175 | L | B | 0.0000 | |
| 176 | T | B | -0.4180 | |
| 177 | L | B | -0.5557 | |
| 178 | S | B | -0.8323 | |
| 179 | K | B | -1.8079 | |
| 180 | A | B | -1.4911 | |
| 181 | D | B | -2.1357 | |
| 182 | Y | B | 0.0000 | |
| 183 | E | B | -2.9331 | |
| 184 | K | B | -3.0559 | |
| 185 | H | B | -2.1520 | |
| 186 | K | B | -2.0909 | |
| 187 | V | B | -0.8293 | |
| 188 | Y | B | 0.0000 | |
| 189 | A | B | -0.5039 | |
| 190 | C | B | 0.0000 | |
| 191 | E | B | -0.1684 | |
| 192 | V | B | 0.0000 | |
| 193 | T | B | -0.4217 | |
| 194 | H | B | 0.0000 | |
| 195 | Q | B | -0.6246 | |
| 196 | G | B | 0.0013 | |
| 197 | L | B | 0.1503 | |
| 198 | S | B | -0.1334 | |
| 199 | S | B | -0.1468 | |
| 200 | P | B | -0.1988 | |
| 201 | V | B | 0.4769 | |
| 202 | T | B | 0.0370 | |
| 203 | K | B | -0.1172 | |
| 204 | S | B | -0.1505 | |
| 205 | F | B | 0.0000 | |
| 206 | N | B | -1.1574 | |
| 207 | R | B | -1.6435 | |
| 208 | G | B | -1.3685 | |
| 209 | E | B | -1.8174 | |
| 210 | C | B | -1.5044 | |
| 1 | Q | C | -1.5379 | |
| 2 | V | C | -1.1645 | |
| 3 | Q | C | -1.6569 | |
| 4 | L | C | 0.0000 | |
| 5 | Q | C | -1.7931 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.9371 | |
| 8 | G | C | -0.6445 | |
| 9 | P | C | -0.4034 | |
| 10 | G | C | -0.2321 | |
| 11 | L | C | -0.2180 | |
| 12 | V | C | 0.0000 | |
| 13 | K | C | -1.8083 | |
| 14 | P | C | -1.5695 | |
| 15 | S | C | -1.4337 | |
| 16 | Q | C | -1.9541 | |
| 17 | T | C | -1.5099 | |
| 18 | L | C | 0.0000 | |
| 19 | S | C | -0.8555 | |
| 20 | L | C | 0.0000 | |
| 21 | T | C | -0.8136 | |
| 22 | C | C | 0.0000 | |
| 23 | A | C | -1.1861 | |
| 24 | I | C | 0.0000 | |
| 25 | S | C | -1.2642 | |
| 26 | G | C | -1.2696 | |
| 27 | D | C | -1.1500 | |
| 28 | S | C | -0.6622 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.0343 | |
| 31 | S | C | 0.0342 | |
| 32 | Y | C | 0.5683 | |
| 33 | N | C | -1.0115 | |
| 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 | -0.4902 | |
| 42 | S | C | -1.0143 | |
| 43 | P | C | -1.0395 | |
| 44 | S | C | -1.6356 | |
| 45 | R | C | -2.4944 | |
| 46 | G | C | -1.5220 | |
| 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 | 0.0000 | |
| 53 | T | C | 0.0000 | |
| 54 | Y | C | 0.2875 | |
| 55 | Y | C | 0.6401 | |
| 56 | R | C | 0.1105 | |
| 57 | S | C | 0.0076 | |
| 58 | G | C | 0.1923 | |
| 59 | W | C | 0.5163 | |
| 60 | Y | C | 0.3387 | |
| 61 | N | C | -0.8818 | |
| 62 | D | C | -1.7838 | |
| 63 | Y | C | -1.7954 | |
| 64 | A | C | -1.8108 | |
| 65 | E | C | -2.7594 | |
| 66 | S | C | -1.5082 | |
| 67 | V | C | 0.0000 | |
| 68 | K | C | -2.4069 | |
| 69 | S | C | -1.5140 | |
| 70 | R | C | -1.5909 | |
| 71 | I | C | 0.0000 | |
| 72 | T | C | -1.2841 | |
| 73 | I | C | 0.0000 | |
| 74 | N | C | -1.5246 | |
| 75 | P | C | -1.2543 | |
| 76 | D | C | -1.6614 | |
| 77 | T | C | -1.3175 | |
| 78 | S | C | -1.3718 | |
| 79 | K | C | -2.2307 | |
| 80 | N | C | -1.6776 | |
| 81 | Q | C | -1.5980 | |
| 82 | F | C | 0.0000 | |
| 83 | S | C | -0.9027 | |
| 84 | L | C | 0.0000 | |
| 85 | Q | C | -1.2406 | |
| 86 | L | C | 0.0000 | |
| 87 | N | C | -1.6865 | |
| 88 | S | C | -1.4608 | |
| 89 | V | C | 0.0000 | |
| 90 | T | C | -1.4022 | |
| 91 | P | C | -1.4083 | |
| 92 | E | C | -2.2032 | |
| 93 | D | C | 0.0000 | |
| 94 | T | C | -0.5757 | |
| 95 | A | C | 0.0000 | |
| 96 | V | C | 0.3243 | |
| 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 | -0.8268 | |
| 105 | I | C | -0.0354 | |
| 106 | T | C | 0.5885 | |
| 107 | V | C | 1.5680 | |
| 108 | F | C | 2.3216 | |
| 109 | G | C | 1.0936 | |
| 110 | V | C | 1.8646 | |
| 111 | N | C | 0.1567 | |
| 112 | V | C | 0.0000 | |
| 113 | D | C | -0.5162 | |
| 114 | A | C | 0.0000 | |
| 115 | F | C | 0.0000 | |
| 116 | D | C | -0.5147 | |
| 117 | M | C | -0.4939 | |
| 118 | W | C | 0.0000 | |
| 119 | G | C | 0.0000 | |
| 120 | Q | C | -1.9508 | |
| 121 | G | C | -1.0001 | |
| 122 | T | C | -0.2502 | |
| 123 | M | C | 0.3184 | |
| 124 | V | C | 0.0000 | |
| 125 | T | C | 0.0000 | |
| 126 | V | C | 0.0000 | |
| 127 | S | C | -0.8616 | |
| 128 | S | C | -0.7480 | |
| 129 | A | C | -0.5008 | |
| 130 | S | C | -0.5952 | |
| 131 | T | C | -0.7784 | |
| 132 | K | C | -1.1957 | |
| 133 | G | C | -1.2984 | |
| 134 | P | C | 0.0000 | |
| 135 | S | C | -0.3858 | |
| 136 | V | C | 0.0000 | |
| 137 | F | C | 0.0000 | |
| 138 | P | C | -1.1492 | |
| 139 | L | C | 0.0000 | |
| 140 | A | C | -1.1423 | |
| 141 | P | C | 0.0000 | |
| 142 | S | C | -0.6354 | |
| 143 | S | C | -0.5195 | |
| 144 | K | C | -0.3315 | |
| 145 | S | C | 0.0000 | |
| 146 | T | C | -0.4987 | |
| 147 | S | C | -0.5912 | |
| 148 | G | C | -0.8215 | |
| 149 | G | C | -0.8691 | |
| 150 | T | C | -0.6016 | |
| 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 | -0.3228 | |
| 160 | Y | C | 0.0000 | |
| 161 | F | C | 0.0000 | |
| 162 | P | C | 0.0000 | |
| 163 | E | C | -0.5819 | |
| 164 | P | C | -0.8094 | |
| 165 | V | C | -0.7036 | |
| 166 | T | C | -0.5479 | |
| 167 | V | C | -0.2996 | |
| 168 | S | C | -0.3755 | |
| 169 | W | C | 0.0000 | |
| 170 | N | C | -0.7750 | |
| 171 | S | C | -0.6630 | |
| 172 | G | C | -0.4893 | |
| 173 | A | C | -0.2326 | |
| 174 | L | C | -0.0131 | |
| 175 | T | C | -0.1757 | |
| 176 | S | C | -0.1919 | |
| 177 | G | C | -0.2162 | |
| 178 | V | C | 0.1639 | |
| 179 | H | C | -0.2938 | |
| 180 | T | C | 0.0284 | |
| 181 | F | C | 0.0000 | |
| 182 | P | C | -0.3207 | |
| 183 | A | C | 0.1929 | |
| 184 | V | C | 0.5089 | |
| 185 | L | C | 1.1034 | |
| 186 | Q | C | -0.0013 | |
| 187 | S | C | -0.8703 | |
| 188 | S | C | -0.6048 | |
| 189 | G | C | -0.1832 | |
| 190 | L | C | 0.1058 | |
| 191 | Y | C | 0.3943 | |
| 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 | -0.1383 | |
| 199 | V | C | 0.0000 | |
| 200 | P | C | -0.6111 | |
| 201 | S | C | -0.5735 | |
| 202 | S | C | -0.5761 | |
| 203 | S | C | -0.5456 | |
| 204 | L | C | -0.7384 | |
| 205 | G | C | -0.9242 | |
| 206 | T | C | -0.6583 | |
| 207 | Q | C | -1.1059 | |
| 208 | T | C | -1.0781 | |
| 209 | Y | C | 0.0000 | |
| 210 | I | C | -1.3500 | |
| 211 | C | C | 0.0000 | |
| 212 | N | C | -1.4888 | |
| 213 | V | C | 0.0000 | |
| 214 | N | C | -1.8418 | |
| 215 | H | C | 0.0000 | |
| 216 | K | C | -2.7171 | |
| 217 | P | C | -1.6352 | |
| 218 | S | C | -1.8211 | |
| 219 | N | C | -2.5764 | |
| 220 | T | C | -2.0261 | |
| 221 | K | C | -2.6436 | |
| 222 | V | C | -1.6017 | |
| 223 | D | C | -2.5587 | |
| 224 | K | C | -2.2363 | |
| 225 | K | C | -2.5775 | |
| 226 | V | C | 0.0000 | |
| 227 | E | C | -2.7213 | |
| 228 | P | C | -1.6161 | |
| 229 | K | C | -1.7923 | |
| 230 | S | C | -1.4258 | |
| 231 | C | C | -1.5783 | |
| 232 | D | C | -2.7758 | |
| 233 | K | C | -2.8606 | |
| 234 | T | C | -1.6072 | |
| 235 | H | C | -1.7143 | |
| 236 | T | C | -0.6046 | |
| 237 | C | C | 0.0931 | |
| 238 | P | C | -0.1464 | |
| 239 | P | C | -0.0447 | |
| 240 | C | C | 0.2812 | |
| 241 | P | C | -0.3330 | |
| 242 | A | C | -0.4231 | |
| 243 | P | C | -0.6914 | |
| 244 | E | C | -1.3988 | |
| 245 | L | C | 0.1039 | |
| 246 | L | C | 0.3989 | |
| 247 | G | C | -0.4812 | |
| 248 | G | C | -0.5485 | |
| 249 | P | C | 0.0000 | |
| 250 | S | C | -0.1328 | |
| 251 | V | C | 0.0000 | |
| 252 | F | C | 0.2572 | |
| 253 | L | C | 0.1794 | |
| 254 | F | C | 0.1335 | |
| 255 | P | C | -0.5937 | |
| 256 | P | C | 0.0000 | |
| 257 | K | C | -2.3577 | |
| 258 | P | C | -1.3589 | |
| 259 | K | C | -1.1991 | |
| 260 | D | C | -1.3645 | |
| 261 | T | C | 0.0000 | |
| 262 | L | C | 0.0000 | |
| 263 | M | C | 0.2857 | |
| 264 | I | C | 1.3738 | |
| 265 | S | C | -0.0374 | |
| 266 | R | C | -1.4554 | |
| 267 | T | C | -0.9023 | |
| 268 | P | C | 0.0000 | |
| 269 | E | C | -1.4606 | |
| 270 | V | C | 0.0000 | |
| 271 | T | C | -0.2425 | |
| 272 | C | C | 0.0000 | |
| 273 | V | C | 0.0000 | |
| 274 | V | C | 0.0000 | |
| 275 | V | C | 0.0000 | |
| 276 | D | C | -1.0450 | |
| 277 | V | C | 0.0000 | |
| 278 | S | C | -1.9972 | |
| 279 | H | C | -2.5228 | |
| 280 | E | C | -2.9473 | |
| 281 | D | C | -2.5786 | |
| 282 | P | C | -2.5873 | |
| 283 | E | C | -3.1102 | |
| 284 | V | C | -1.9686 | |
| 285 | K | C | -2.2433 | |
| 286 | F | C | -1.1783 | |
| 287 | N | C | -1.2849 | |
| 288 | W | C | 0.0000 | |
| 289 | Y | C | -1.0446 | |
| 290 | V | C | -1.1576 | |
| 291 | D | C | -2.3639 | |
| 292 | G | C | -1.1527 | |
| 293 | V | C | 0.1452 | |
| 294 | E | C | -1.4952 | |
| 295 | V | C | -0.9742 | |
| 296 | H | C | -2.0619 | |
| 297 | N | C | -2.2601 | |
| 298 | A | C | -1.9166 | |
| 299 | K | C | -2.4302 | |
| 300 | T | C | -1.9392 | |
| 301 | K | C | -2.3006 | |
| 302 | P | C | -2.3586 | |
| 303 | R | C | -3.4367 | |
| 304 | E | C | -3.5932 | |
| 305 | E | C | -3.0644 | |
| 306 | Q | C | 0.0000 | |
| 307 | Y | C | 0.5101 | |
| 308 | N | C | -0.3366 | |
| 309 | S | C | -0.9780 | |
| 310 | T | C | 0.0000 | |
| 311 | Y | C | 0.0000 | |
| 312 | R | C | -1.8616 | |
| 313 | V | C | 0.0000 | |
| 314 | V | C | -1.0225 | |
| 315 | S | C | 0.0000 | |
| 316 | V | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | T | C | -0.7917 | |
| 319 | V | C | 0.0000 | |
| 320 | L | C | 0.4721 | |
| 321 | H | C | -0.2437 | |
| 322 | Q | C | -1.0500 | |
| 323 | D | C | -1.4093 | |
| 324 | W | C | 0.0000 | |
| 325 | L | C | -0.9271 | |
| 326 | N | C | -1.8543 | |
| 327 | G | C | -1.9510 | |
| 328 | K | C | -2.2479 | |
| 329 | E | C | -2.3693 | |
| 330 | Y | C | 0.0000 | |
| 331 | K | C | -1.6337 | |
| 332 | C | C | 0.0000 | |
| 333 | K | C | -1.4258 | |
| 334 | V | C | 0.0000 | |
| 335 | S | C | -1.5327 | |
| 336 | N | C | 0.0000 | |
| 337 | K | C | -2.6056 | |
| 338 | A | C | -1.4195 | |
| 339 | L | C | 0.0000 | |
| 340 | P | C | -0.6990 | |
| 341 | A | C | -0.7257 | |
| 342 | P | C | -1.0005 | |
| 343 | I | C | -1.0441 | |
| 344 | E | C | -1.7674 | |
| 345 | K | C | -1.1663 | |
| 346 | T | C | -1.1153 | |
| 347 | I | C | -0.1443 | |
| 348 | S | C | -1.1157 | |
| 349 | K | C | -1.2305 | |
| 350 | A | C | -0.9360 | |
| 351 | K | C | -1.9561 | |
| 352 | G | C | -2.0499 | |
| 353 | Q | C | -2.1973 | |
| 354 | P | C | -1.7891 | |
| 355 | R | C | -2.2318 | |
| 356 | E | C | -2.7720 | |
| 357 | P | C | 0.0000 | |
| 358 | Q | C | -1.2496 | |
| 359 | V | C | -0.4552 | |
| 360 | Y | C | 0.4605 | |
| 361 | T | C | 0.3204 | |
| 362 | L | C | 0.5745 | |
| 363 | P | C | -0.2256 | |
| 364 | P | C | -0.9710 | |
| 365 | S | C | -1.7669 | |
| 366 | R | C | -3.0971 | |
| 367 | D | C | -3.1774 | |
| 368 | E | C | -2.6985 | |
| 369 | L | C | -2.3930 | |
| 370 | T | C | -2.2000 | |
| 371 | K | C | -3.2843 | |
| 372 | N | C | -2.8289 | |
| 373 | Q | C | -2.3892 | |
| 374 | V | C | 0.0000 | |
| 375 | S | C | -0.4995 | |
| 376 | L | C | 0.0000 | |
| 377 | T | C | 0.1848 | |
| 378 | C | C | 0.0000 | |
| 379 | L | C | 0.5440 | |
| 380 | V | C | 0.0000 | |
| 381 | K | C | -0.6494 | |
| 382 | G | C | -1.2862 | |
| 383 | F | C | 0.0000 | |
| 384 | Y | C | -1.1750 | |
| 385 | P | C | 0.0000 | |
| 386 | S | C | -0.1355 | |
| 387 | D | C | -1.0625 | |
| 388 | I | C | 0.0000 | |
| 389 | A | C | 0.0000 | |
| 390 | V | C | 0.0000 | |
| 391 | E | C | -1.1613 | |
| 392 | W | C | 0.0000 | |
| 393 | E | C | -1.8129 | |
| 394 | S | C | -1.3827 | |
| 395 | N | C | -1.9196 | |
| 396 | G | C | -1.7777 | |
| 397 | Q | C | -2.3096 | |
| 398 | P | C | -1.8991 | |
| 399 | E | C | -1.7330 | |
| 400 | N | C | -1.8514 | |
| 401 | N | C | -0.7515 | |
| 402 | Y | C | -0.9528 | |
| 403 | K | C | -1.0156 | |
| 404 | T | C | -0.4161 | |
| 405 | T | C | -0.0564 | |
| 406 | P | C | 0.0591 | |
| 407 | P | C | 0.5027 | |
| 408 | V | C | 1.2943 | |
| 409 | L | C | 0.6492 | |
| 410 | D | C | -0.4158 | |
| 411 | S | C | -0.8403 | |
| 412 | D | C | -1.7957 | |
| 413 | G | C | -0.9306 | |
| 414 | S | C | 0.0000 | |
| 415 | F | C | 0.1981 | |
| 416 | F | C | 0.5768 | |
| 417 | L | C | 0.0000 | |
| 418 | Y | C | 0.6172 | |
| 419 | S | C | 0.0000 | |
| 420 | K | C | -0.5857 | |
| 421 | L | C | 0.0000 | |
| 422 | T | C | -0.8308 | |
| 423 | V | C | 0.0000 | |
| 424 | D | C | -2.4303 | |
| 425 | K | C | -2.7380 | |
| 426 | S | C | -2.1975 | |
| 427 | R | C | -2.0015 | |
| 428 | W | C | 0.0000 | |
| 429 | Q | C | -2.3069 | |
| 430 | Q | C | -2.1866 | |
| 431 | G | C | -1.3518 | |
| 432 | N | C | -1.1342 | |
| 433 | V | C | 0.0504 | |
| 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 | -1.0740 | |
| 442 | A | C | -1.5097 | |
| 443 | L | C | -1.4058 | |
| 444 | H | C | -1.7073 | |
| 445 | N | C | -1.6077 | |
| 446 | H | C | -1.0858 | |
| 447 | Y | C | -0.3066 | |
| 448 | T | C | -0.8401 | |
| 449 | Q | C | -1.3896 | |
| 450 | K | C | -1.1874 | |
| 451 | S | C | -0.4668 | |
| 452 | L | C | 0.0000 | |
| 453 | S | C | -0.1937 | |
| 454 | L | C | -0.4869 | |
| 455 | S | C | -0.6285 | |
| 456 | P | C | -1.2205 | |
| 457 | G | C | -1.4341 | |
| 458 | K | C | -2.0251 | |
| 1 | Q | D | -1.5100 | |
| 2 | V | D | -1.1105 | |
| 3 | Q | D | -1.5459 | |
| 4 | L | D | 0.0000 | |
| 5 | Q | D | -1.7539 | |
| 6 | Q | D | 0.0000 | |
| 7 | S | D | -0.9298 | |
| 8 | G | D | -0.6364 | |
| 9 | P | D | -0.3883 | |
| 10 | G | D | -0.2073 | |
| 11 | L | D | -0.1767 | |
| 12 | V | D | 0.0000 | |
| 13 | K | D | -1.7171 | |
| 14 | P | D | -1.4931 | |
| 15 | S | D | -1.3520 | |
| 16 | Q | D | -1.8010 | |
| 17 | T | D | -1.4307 | |
| 18 | L | D | 0.0000 | |
| 19 | S | D | -0.8200 | |
| 20 | L | D | 0.0000 | |
| 21 | T | D | -0.8093 | |
| 22 | C | D | 0.0000 | |
| 23 | A | D | -1.1646 | |
| 24 | I | D | 0.0000 | |
| 25 | S | D | -1.2186 | |
| 26 | G | D | -1.2444 | |
| 27 | D | D | -1.1468 | |
| 28 | S | D | -0.6740 | |
| 29 | V | D | 0.0000 | |
| 30 | S | D | -0.0658 | |
| 31 | S | D | 0.0102 | |
| 32 | Y | D | 0.5512 | |
| 33 | N | D | -1.0133 | |
| 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 | -0.5451 | |
| 42 | S | D | -1.0527 | |
| 43 | P | D | -1.0367 | |
| 44 | S | D | -1.6339 | |
| 45 | R | D | -2.5339 | |
| 46 | G | D | -1.5269 | |
| 47 | L | D | 0.0000 | |
| 48 | E | D | -0.9588 | |
| 49 | W | D | 0.0000 | |
| 50 | L | D | 0.0000 | |
| 51 | G | D | 0.0000 | |
| 52 | R | D | -0.5985 | |
| 53 | T | D | 0.0000 | |
| 54 | Y | D | 0.2526 | |
| 55 | Y | D | 0.6005 | |
| 56 | R | D | 0.1002 | |
| 57 | S | D | -0.0008 | |
| 58 | G | D | 0.1751 | |
| 59 | W | D | 0.5358 | |
| 60 | Y | D | 0.5224 | |
| 61 | N | D | -0.4576 | |
| 62 | D | D | -1.0664 | |
| 63 | Y | D | -1.4368 | |
| 64 | A | D | -1.6639 | |
| 65 | E | D | -2.7550 | |
| 66 | S | D | -1.5772 | |
| 67 | V | D | 0.0000 | |
| 68 | K | D | -2.5740 | |
| 69 | S | D | -1.6484 | |
| 70 | R | D | -1.6771 | |
| 71 | I | D | 0.0000 | |
| 72 | T | D | -1.2819 | |
| 73 | I | D | 0.0000 | |
| 74 | N | D | -1.5506 | |
| 75 | P | D | -1.2700 | |
| 76 | D | D | -1.6486 | |
| 77 | T | D | -1.3130 | |
| 78 | S | D | -1.3689 | |
| 79 | K | D | -2.2281 | |
| 80 | N | D | -1.6753 | |
| 81 | Q | D | -1.5941 | |
| 82 | F | D | 0.0000 | |
| 83 | S | D | -0.9058 | |
| 84 | L | D | 0.0000 | |
| 85 | Q | D | -1.2620 | |
| 86 | L | D | 0.0000 | |
| 87 | N | D | -1.6480 | |
| 88 | S | D | -1.3978 | |
| 89 | V | D | 0.0000 | |
| 90 | T | D | -1.3661 | |
| 91 | P | D | -1.3952 | |
| 92 | E | D | -2.2012 | |
| 93 | D | D | 0.0000 | |
| 94 | T | D | -0.5707 | |
| 95 | A | D | 0.0000 | |
| 96 | V | D | 0.3217 | |
| 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 | -0.8139 | |
| 105 | I | D | -0.0255 | |
| 106 | T | D | 0.5816 | |
| 107 | V | D | 1.4937 | |
| 108 | F | D | 2.2900 | |
| 109 | G | D | 1.0899 | |
| 110 | V | D | 1.8717 | |
| 111 | N | D | 0.1894 | |
| 112 | V | D | 0.0000 | |
| 113 | D | D | -0.4290 | |
| 114 | A | D | 0.0000 | |
| 115 | F | D | 0.0000 | |
| 116 | D | D | -0.6645 | |
| 117 | M | D | -0.6196 | |
| 118 | W | D | 0.0000 | |
| 119 | G | D | 0.0000 | |
| 120 | Q | D | -1.9380 | |
| 121 | G | D | -1.0038 | |
| 122 | T | D | -0.2604 | |
| 123 | M | D | 0.2934 | |
| 124 | V | D | 0.0000 | |
| 125 | T | D | 0.0000 | |
| 126 | V | D | 0.0000 | |
| 127 | S | D | -0.8426 | |
| 128 | S | D | -0.7518 | |
| 129 | A | D | -0.5159 | |
| 130 | S | D | -0.6016 | |
| 131 | T | D | -0.7575 | |
| 132 | K | D | -1.1911 | |
| 133 | G | D | -1.3237 | |
| 134 | P | D | 0.0000 | |
| 135 | S | D | -0.4033 | |
| 136 | V | D | 0.0000 | |
| 137 | F | D | 0.0000 | |
| 138 | P | D | -1.0793 | |
| 139 | L | D | 0.0000 | |
| 140 | A | D | -1.2611 | |
| 141 | P | D | 0.0000 | |
| 142 | S | D | -0.8166 | |
| 143 | S | D | -0.6685 | |
| 144 | K | D | -0.3796 | |
| 145 | S | D | 0.0000 | |
| 146 | T | D | -0.5254 | |
| 147 | S | D | -0.6263 | |
| 148 | G | D | -0.8341 | |
| 149 | G | D | -0.8743 | |
| 150 | T | D | -0.6069 | |
| 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 | -0.3847 | |
| 160 | Y | D | 0.0000 | |
| 161 | F | D | 0.0000 | |
| 162 | P | D | 0.0000 | |
| 163 | E | D | -0.5509 | |
| 164 | P | D | -0.7994 | |
| 165 | V | D | -0.7173 | |
| 166 | T | D | -0.5816 | |
| 167 | V | D | -0.3385 | |
| 168 | S | D | -0.3825 | |
| 169 | W | D | 0.0000 | |
| 170 | N | D | -0.7146 | |
| 171 | S | D | -0.6591 | |
| 172 | G | D | -0.4821 | |
| 173 | A | D | -0.2176 | |
| 174 | L | D | 0.0286 | |
| 175 | T | D | -0.1507 | |
| 176 | S | D | -0.1635 | |
| 177 | G | D | -0.1967 | |
| 178 | V | D | 0.1896 | |
| 179 | H | D | -0.3195 | |
| 180 | T | D | 0.0216 | |
| 181 | F | D | 0.0000 | |
| 182 | P | D | -0.3145 | |
| 183 | A | D | 0.2104 | |
| 184 | V | D | 0.5386 | |
| 185 | L | D | 1.1067 | |
| 186 | Q | D | 0.0101 | |
| 187 | S | D | -0.8056 | |
| 188 | S | D | -0.5972 | |
| 189 | G | D | -0.1850 | |
| 190 | L | D | 0.0955 | |
| 191 | Y | D | 0.3820 | |
| 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 | -0.1266 | |
| 199 | V | D | 0.0000 | |
| 200 | P | D | -0.6105 | |
| 201 | S | D | -0.5683 | |
| 202 | S | D | -0.5724 | |
| 203 | S | D | -0.5443 | |
| 204 | L | D | -0.7397 | |
| 205 | G | D | -0.9253 | |
| 206 | T | D | -0.6600 | |
| 207 | Q | D | -1.1037 | |
| 208 | T | D | -0.9978 | |
| 209 | Y | D | 0.0000 | |
| 210 | I | D | -1.1682 | |
| 211 | C | D | 0.0000 | |
| 212 | N | D | -1.4808 | |
| 213 | V | D | 0.0000 | |
| 214 | N | D | -1.8417 | |
| 215 | H | D | 0.0000 | |
| 216 | K | D | -2.7152 | |
| 217 | P | D | -1.6230 | |
| 218 | S | D | -1.8154 | |
| 219 | N | D | -2.5723 | |
| 220 | T | D | -2.0228 | |
| 221 | K | D | -2.6529 | |
| 222 | V | D | -1.5810 | |
| 223 | D | D | -2.4938 | |
| 224 | K | D | -2.0848 | |
| 225 | K | D | -2.2289 | |
| 226 | V | D | 0.0000 | |
| 227 | E | D | -2.7784 | |
| 228 | P | D | -1.9064 | |
| 229 | K | D | -2.3868 | |
| 230 | S | D | -1.7161 | |
| 231 | C | D | -1.7655 | |
| 232 | D | D | -2.8611 | |
| 233 | K | D | -2.8899 | |
| 234 | T | D | -1.6080 | |
| 235 | H | D | -1.7162 | |
| 236 | T | D | -0.5353 | |
| 237 | C | D | 0.2466 | |
| 238 | P | D | -0.0710 | |
| 239 | P | D | 0.0341 | |
| 240 | C | D | 0.4389 | |
| 241 | P | D | -0.2808 | |
| 242 | A | D | -0.2893 | |
| 243 | P | D | -0.4775 | |
| 244 | E | D | -1.1395 | |
| 245 | L | D | 0.5951 | |
| 246 | L | D | 0.4927 | |
| 247 | G | D | -0.5521 | |
| 248 | G | D | -0.4810 | |
| 249 | P | D | 0.0000 | |
| 250 | S | D | 0.0000 | |
| 251 | V | D | 0.0000 | |
| 252 | F | D | 0.1317 | |
| 253 | L | D | 0.1813 | |
| 254 | F | D | 0.3558 | |
| 255 | P | D | -0.4692 | |
| 256 | P | D | 0.0000 | |
| 257 | K | D | -2.2453 | |
| 258 | P | D | -1.3060 | |
| 259 | K | D | -1.0943 | |
| 260 | D | D | 0.0000 | |
| 261 | T | D | 0.0000 | |
| 262 | L | D | 0.0000 | |
| 263 | M | D | 0.3621 | |
| 264 | I | D | 1.4864 | |
| 265 | S | D | 0.0907 | |
| 266 | R | D | -1.1847 | |
| 267 | T | D | -0.7221 | |
| 268 | P | D | 0.0000 | |
| 269 | E | D | -1.3254 | |
| 270 | V | D | 0.0000 | |
| 271 | T | D | -0.1930 | |
| 272 | C | D | 0.0000 | |
| 273 | V | D | 0.0000 | |
| 274 | V | D | 0.0000 | |
| 275 | V | D | 0.0000 | |
| 276 | D | D | -1.2024 | |
| 277 | V | D | 0.0000 | |
| 278 | S | D | -1.9116 | |
| 279 | H | D | -2.5213 | |
| 280 | E | D | -2.9354 | |
| 281 | D | D | -2.5514 | |
| 282 | P | D | -2.6041 | |
| 283 | E | D | -3.0876 | |
| 284 | V | D | -2.0075 | |
| 285 | K | D | -2.2475 | |
| 286 | F | D | -1.2555 | |
| 287 | N | D | -1.1968 | |
| 288 | W | D | 0.0000 | |
| 289 | Y | D | -0.6363 | |
| 290 | V | D | -0.8738 | |
| 291 | D | D | -2.1501 | |
| 292 | G | D | -0.9015 | |
| 293 | V | D | 0.5808 | |
| 294 | E | D | -0.6592 | |
| 295 | V | D | -0.5797 | |
| 296 | H | D | -1.8807 | |
| 297 | N | D | -2.1716 | |
| 298 | A | D | -1.9019 | |
| 299 | K | D | -2.4185 | |
| 300 | T | D | -1.9030 | |
| 301 | K | D | -2.2266 | |
| 302 | P | D | -2.3097 | |
| 303 | R | D | -3.4362 | |
| 304 | E | D | -3.6945 | |
| 305 | E | D | -3.2122 | |
| 306 | Q | D | -1.3276 | |
| 307 | Y | D | 0.4339 | |
| 308 | N | D | -0.3984 | |
| 309 | S | D | -1.0886 | |
| 310 | T | D | 0.0000 | |
| 311 | Y | D | 0.0000 | |
| 312 | R | D | -2.2462 | |
| 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 | -0.7515 | |
| 319 | V | D | 0.0000 | |
| 320 | L | D | 0.6061 | |
| 321 | H | D | -0.1180 | |
| 322 | Q | D | -1.0202 | |
| 323 | D | D | -1.3337 | |
| 324 | W | D | 0.0000 | |
| 325 | L | D | -0.9141 | |
| 326 | N | D | -1.9237 | |
| 327 | G | D | -1.8189 | |
| 328 | K | D | -2.1392 | |
| 329 | E | D | -2.1052 | |
| 330 | Y | D | 0.0000 | |
| 331 | K | D | -1.6461 | |
| 332 | C | D | 0.0000 | |
| 333 | K | D | -1.6739 | |
| 334 | V | D | 0.0000 | |
| 335 | S | D | -1.5707 | |
| 336 | N | D | 0.0000 | |
| 337 | K | D | -2.5866 | |
| 338 | A | D | -1.3499 | |
| 339 | L | D | 0.0000 | |
| 340 | P | D | -0.6083 | |
| 341 | A | D | -0.7352 | |
| 342 | P | D | -1.1005 | |
| 343 | I | D | -1.2258 | |
| 344 | E | D | -2.2869 | |
| 345 | K | D | -1.6648 | |
| 346 | T | D | -1.2770 | |
| 347 | I | D | -0.2273 | |
| 348 | S | D | -0.9501 | |
| 349 | K | D | -1.0552 | |
| 350 | A | D | -0.7252 | |
| 351 | K | D | -1.7084 | |
| 352 | G | D | -1.6276 | |
| 353 | Q | D | -1.9740 | |
| 354 | P | D | -1.6200 | |
| 355 | R | D | -2.1143 | |
| 356 | E | D | -2.6922 | |
| 357 | P | D | 0.0000 | |
| 358 | Q | D | -1.4166 | |
| 359 | V | D | 0.0000 | |
| 360 | Y | D | 0.6045 | |
| 361 | T | D | 0.3938 | |
| 362 | L | D | 0.5893 | |
| 363 | P | D | -0.2285 | |
| 364 | P | D | -0.9602 | |
| 365 | S | D | -1.7606 | |
| 366 | R | D | -3.0891 | |
| 367 | D | D | -3.1704 | |
| 368 | E | D | -2.6739 | |
| 369 | L | D | -2.3731 | |
| 370 | T | D | -2.1786 | |
| 371 | K | D | -3.2334 | |
| 372 | N | D | -2.8032 | |
| 373 | Q | D | -2.2918 | |
| 374 | V | D | 0.0000 | |
| 375 | S | D | 0.0000 | |
| 376 | L | D | 0.0000 | |
| 377 | T | D | 0.0457 | |
| 378 | C | D | 0.0000 | |
| 379 | L | D | 0.4508 | |
| 380 | V | D | 0.0000 | |
| 381 | K | D | -0.8699 | |
| 382 | G | D | -1.3736 | |
| 383 | F | D | 0.0000 | |
| 384 | Y | D | -1.0701 | |
| 385 | P | D | 0.0000 | |
| 386 | S | D | -0.1333 | |
| 387 | D | D | -1.0554 | |
| 388 | I | D | 0.0000 | |
| 389 | A | D | 0.0000 | |
| 390 | V | D | 0.0000 | |
| 391 | E | D | -1.5692 | |
| 392 | W | D | 0.0000 | |
| 393 | E | D | -1.7139 | |
| 394 | S | D | 0.0000 | |
| 395 | N | D | -1.8302 | |
| 396 | G | D | -1.7343 | |
| 397 | Q | D | -2.2667 | |
| 398 | P | D | -1.9148 | |
| 399 | E | D | -1.7425 | |
| 400 | N | D | -1.9266 | |
| 401 | N | D | -0.7979 | |
| 402 | Y | D | -1.2935 | |
| 403 | K | D | -1.6066 | |
| 404 | T | D | -0.7984 | |
| 405 | T | D | -0.2233 | |
| 406 | P | D | -0.0103 | |
| 407 | P | D | 0.4738 | |
| 408 | V | D | 1.2357 | |
| 409 | L | D | 0.6365 | |
| 410 | D | D | -0.3312 | |
| 411 | S | D | -0.7640 | |
| 412 | D | D | -1.6905 | |
| 413 | G | D | -0.8375 | |
| 414 | S | D | 0.0000 | |
| 415 | F | D | 0.1770 | |
| 416 | F | D | 0.4470 | |
| 417 | L | D | 0.0000 | |
| 418 | Y | D | 0.4257 | |
| 419 | S | D | 0.0000 | |
| 420 | K | D | -1.0435 | |
| 421 | L | D | 0.0000 | |
| 422 | T | D | -0.9368 | |
| 423 | V | D | 0.0000 | |
| 424 | D | D | -2.4684 | |
| 425 | K | D | -2.8155 | |
| 426 | S | D | -2.2465 | |
| 427 | R | D | -1.9889 | |
| 428 | W | D | 0.0000 | |
| 429 | Q | D | -2.4286 | |
| 430 | Q | D | -2.1688 | |
| 431 | G | D | -1.2094 | |
| 432 | N | D | -0.8515 | |
| 433 | V | D | 0.2640 | |
| 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 | -1.0145 | |
| 442 | A | D | -1.4456 | |
| 443 | L | D | -1.3999 | |
| 444 | H | D | -1.7186 | |
| 445 | N | D | -1.6376 | |
| 446 | H | D | -1.1075 | |
| 447 | Y | D | -0.3077 | |
| 448 | T | D | -0.6701 | |
| 449 | Q | D | -0.9080 | |
| 450 | K | D | -0.9982 | |
| 451 | S | D | -0.3431 | |
| 452 | L | D | 0.0000 | |
| 453 | S | D | -0.1057 | |
| 454 | L | D | -0.4598 | |
| 455 | S | D | -0.6380 | |
| 456 | P | D | -1.2245 | |
| 457 | G | D | -1.4348 | |
| 458 | K | D | -2.0247 |
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 | -0.6949 | 4.7838 | View | CSV | PDB |
| 4.5 | -0.7418 | 4.7838 | View | CSV | PDB |
| 5.0 | -0.7956 | 4.7838 | View | CSV | PDB |
| 5.5 | -0.8445 | 4.7838 | View | CSV | PDB |
| 6.0 | -0.8766 | 4.7838 | View | CSV | PDB |
| 6.5 | -0.8831 | 4.7838 | View | CSV | PDB |
| 7.0 | -0.865 | 4.7838 | View | CSV | PDB |
| 7.5 | -0.8314 | 4.7838 | View | CSV | PDB |
| 8.0 | -0.7895 | 4.7838 | View | CSV | PDB |
| 8.5 | -0.7415 | 4.7838 | View | CSV | PDB |
| 9.0 | -0.6876 | 4.7838 | 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