| Chain sequence(s) |
A: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH
C: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH B: PKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH E: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH D: EPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH G: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH F: PKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH I: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH H: EPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH K: QEPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH J: PKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH L: EPKVVGVEILEKSGLDIKKLVDKLVKATAAEFTTYYYYTILRMHLTGMEGEGLKEIAEDARLEDRLHFELMTQRIYELGGGLPRDIRQLADISACSDAYLPENWKDPKEILKVLLEAEQCAIRTWKEVCDMTYGKDPRTYDLAQRILQEEIEHEAWFLELLYGRPSGH input PDB |
| Selected Chain(s) | A,C,B,E,D,G,F,I,H,K,J,L |
| 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:12)
[INFO] FoldX: Starting FoldX energy minimization (00:00:12)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (01:43:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/de93bebd68e4059/tmp/folded.pdb (01:43:55)
[INFO] Main: Simulation completed successfully. (02:50:54)
|
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 |
|---|---|---|---|---|
| 6 | Q | A | -2.2469 | |
| 7 | E | A | -2.7375 | |
| 8 | P | A | -1.9815 | |
| 9 | K | A | -2.2965 | |
| 10 | V | A | -1.0726 | |
| 11 | V | A | 0.0000 | |
| 12 | G | A | 0.0000 | |
| 13 | V | A | -1.1458 | |
| 14 | E | A | -2.4198 | |
| 15 | I | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | E | A | -3.4147 | |
| 18 | K | A | -3.0338 | |
| 19 | S | A | -2.1596 | |
| 20 | G | A | -1.9983 | |
| 21 | L | A | -2.2169 | |
| 22 | D | A | -2.8040 | |
| 23 | I | A | 0.0000 | |
| 24 | K | A | -3.4184 | |
| 25 | K | A | -3.5263 | |
| 26 | L | A | 0.0000 | |
| 27 | V | A | -2.2502 | |
| 28 | D | A | -2.9354 | |
| 29 | K | A | -2.0164 | |
| 30 | L | A | 0.0000 | |
| 31 | V | A | 0.0000 | |
| 32 | K | A | -1.1558 | |
| 33 | A | A | 0.0000 | |
| 34 | T | A | 0.0000 | |
| 35 | A | A | 0.0000 | |
| 36 | A | A | 0.0000 | |
| 37 | E | A | 0.0000 | |
| 38 | F | A | 0.0000 | |
| 39 | T | A | 0.0000 | |
| 40 | T | A | -0.0017 | |
| 41 | Y | A | 0.0000 | |
| 42 | Y | A | 0.0000 | |
| 43 | Y | A | 0.0000 | |
| 44 | Y | A | 0.0000 | |
| 45 | T | A | 0.0000 | |
| 46 | I | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | R | A | 0.0000 | |
| 49 | M | A | 0.0000 | |
| 50 | H | A | -0.6176 | |
| 51 | L | A | 0.0000 | |
| 52 | T | A | -1.0509 | |
| 53 | G | A | -1.0575 | |
| 54 | M | A | -1.3001 | |
| 55 | E | A | -2.8720 | |
| 56 | G | A | 0.0000 | |
| 57 | E | A | -1.3912 | |
| 58 | G | A | -1.7014 | |
| 59 | L | A | 0.0000 | |
| 60 | K | A | 0.0000 | |
| 61 | E | A | -2.5351 | |
| 62 | I | A | -1.4859 | |
| 63 | A | A | 0.0000 | |
| 64 | E | A | -1.6567 | |
| 65 | D | A | -2.2393 | |
| 66 | A | A | 0.0000 | |
| 67 | R | A | 0.0000 | |
| 68 | L | A | -0.0246 | |
| 69 | E | A | -0.5555 | |
| 70 | D | A | 0.0000 | |
| 71 | R | A | 0.2602 | |
| 72 | L | A | 1.1445 | |
| 73 | H | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | E | A | 0.2391 | |
| 76 | L | A | 0.6816 | |
| 77 | M | A | 0.0000 | |
| 78 | T | A | 0.0000 | |
| 79 | Q | A | -0.4125 | |
| 80 | R | A | 0.0000 | |
| 81 | I | A | 0.0000 | |
| 82 | Y | A | 0.0000 | |
| 83 | E | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | G | A | -0.7209 | |
| 86 | G | A | -0.9583 | |
| 87 | G | A | -0.8528 | |
| 88 | L | A | 0.0000 | |
| 89 | P | A | -1.3592 | |
| 90 | R | A | -2.1137 | |
| 91 | D | A | -1.5053 | |
| 92 | I | A | 0.0000 | |
| 93 | R | A | -2.1020 | |
| 94 | Q | A | -2.1494 | |
| 95 | L | A | 0.0000 | |
| 96 | A | A | 0.0000 | |
| 97 | D | A | -2.1534 | |
| 98 | I | A | -1.0100 | |
| 99 | S | A | -0.7436 | |
| 100 | A | A | -0.5667 | |
| 101 | C | A | -0.6980 | |
| 102 | S | A | -0.6654 | |
| 103 | D | A | -0.6904 | |
| 104 | A | A | 0.0000 | |
| 105 | Y | A | -0.3052 | |
| 106 | L | A | -0.6397 | |
| 107 | P | A | -1.7908 | |
| 108 | E | A | -2.7689 | |
| 109 | N | A | -3.1546 | |
| 110 | W | A | -2.5579 | |
| 111 | K | A | -3.3901 | |
| 112 | D | A | -3.2306 | |
| 113 | P | A | -2.4110 | |
| 114 | K | A | -2.4155 | |
| 115 | E | A | -2.6106 | |
| 116 | I | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | K | A | -1.8233 | |
| 119 | V | A | -0.9976 | |
| 120 | L | A | 0.0000 | |
| 121 | L | A | 0.0000 | |
| 122 | E | A | -1.9503 | |
| 123 | A | A | -0.9631 | |
| 124 | E | A | 0.0000 | |
| 125 | Q | A | 0.0000 | |
| 126 | C | A | -0.9829 | |
| 127 | A | A | -0.9341 | |
| 128 | I | A | 0.0000 | |
| 129 | R | A | -2.2860 | |
| 130 | T | A | 0.0000 | |
| 131 | W | A | 0.0000 | |
| 132 | K | A | 0.0000 | |
| 133 | E | A | -2.5385 | |
| 134 | V | A | 0.0000 | |
| 135 | C | A | 0.0000 | |
| 136 | D | A | -2.1472 | |
| 137 | M | A | -1.3375 | |
| 138 | T | A | 0.0000 | |
| 139 | Y | A | -0.4858 | |
| 140 | G | A | -0.7792 | |
| 141 | K | A | -1.3513 | |
| 142 | D | A | 0.0000 | |
| 143 | P | A | 0.0000 | |
| 144 | R | A | 0.0000 | |
| 145 | T | A | 0.0000 | |
| 146 | Y | A | -0.2563 | |
| 147 | D | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | A | A | 0.0000 | |
| 150 | Q | A | -1.1294 | |
| 151 | R | A | -1.8881 | |
| 152 | I | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | Q | A | -1.1697 | |
| 155 | E | A | -1.3266 | |
| 156 | E | A | 0.0000 | |
| 157 | I | A | 0.0000 | |
| 158 | E | A | -0.8730 | |
| 159 | H | A | 0.0000 | |
| 160 | E | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | W | A | -0.1623 | |
| 163 | F | A | 0.0000 | |
| 164 | L | A | 0.0000 | |
| 165 | E | A | 0.0000 | |
| 166 | L | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | Y | A | 0.0271 | |
| 169 | G | A | -0.9525 | |
| 170 | R | A | -0.5812 | |
| 171 | P | A | -0.4903 | |
| 172 | S | A | 0.0000 | |
| 173 | G | A | -0.7676 | |
| 174 | H | A | -1.4611 | |
| 8 | P | B | -0.9337 | |
| 9 | K | B | -1.7886 | |
| 10 | V | B | -0.9479 | |
| 11 | V | B | 0.0000 | |
| 12 | G | B | 0.0000 | |
| 13 | V | B | -1.2812 | |
| 14 | E | B | -2.8152 | |
| 15 | I | B | 0.0000 | |
| 16 | L | B | 0.0000 | |
| 17 | E | B | -3.4720 | |
| 18 | K | B | -3.1372 | |
| 19 | S | B | -2.1874 | |
| 20 | G | B | -1.9063 | |
| 21 | L | B | -2.0239 | |
| 22 | D | B | -2.4723 | |
| 23 | I | B | -2.3361 | |
| 24 | K | B | -3.1897 | |
| 25 | K | B | -3.2760 | |
| 26 | L | B | 0.0000 | |
| 27 | V | B | 0.0000 | |
| 28 | D | B | -2.6216 | |
| 29 | K | B | -2.1056 | |
| 30 | L | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | K | B | -1.0448 | |
| 33 | A | B | 0.0000 | |
| 34 | T | B | 0.0000 | |
| 35 | A | B | 0.0000 | |
| 36 | A | B | 0.0000 | |
| 37 | E | B | 0.0000 | |
| 38 | F | B | 0.0000 | |
| 39 | T | B | 0.0000 | |
| 40 | T | B | 0.0113 | |
| 41 | Y | B | 0.0000 | |
| 42 | Y | B | 0.0000 | |
| 43 | Y | B | 0.0000 | |
| 44 | Y | B | 0.0000 | |
| 45 | T | B | 0.0000 | |
| 46 | I | B | 0.0000 | |
| 47 | L | B | 0.0000 | |
| 48 | R | B | 0.0000 | |
| 49 | M | B | 0.0000 | |
| 50 | H | B | -0.6572 | |
| 51 | L | B | 0.0000 | |
| 52 | T | B | -1.0954 | |
| 53 | G | B | -1.1105 | |
| 54 | M | B | -1.4119 | |
| 55 | E | B | -2.9745 | |
| 56 | G | B | 0.0000 | |
| 57 | E | B | -1.4617 | |
| 58 | G | B | -1.7797 | |
| 59 | L | B | 0.0000 | |
| 60 | K | B | 0.0000 | |
| 61 | E | B | -2.3921 | |
| 62 | I | B | -1.2865 | |
| 63 | A | B | 0.0000 | |
| 64 | E | B | 0.0000 | |
| 65 | D | B | -1.7094 | |
| 66 | A | B | 0.0000 | |
| 67 | R | B | 0.0000 | |
| 68 | L | B | 0.2244 | |
| 69 | E | B | -0.4219 | |
| 70 | D | B | 0.0000 | |
| 71 | R | B | 0.4320 | |
| 72 | L | B | 1.1265 | |
| 73 | H | B | 0.0000 | |
| 74 | F | B | 0.0000 | |
| 75 | E | B | 0.1369 | |
| 76 | L | B | 0.5374 | |
| 77 | M | B | 0.0000 | |
| 78 | T | B | 0.0000 | |
| 79 | Q | B | -0.3534 | |
| 80 | R | B | 0.0000 | |
| 81 | I | B | 0.0000 | |
| 82 | Y | B | 0.0000 | |
| 83 | E | B | 0.0000 | |
| 84 | L | B | 0.0000 | |
| 85 | G | B | -0.7224 | |
| 86 | G | B | -0.9034 | |
| 87 | G | B | -0.8224 | |
| 88 | L | B | 0.0000 | |
| 89 | P | B | -1.3352 | |
| 90 | R | B | -2.1229 | |
| 91 | D | B | -1.5080 | |
| 92 | I | B | 0.0000 | |
| 93 | R | B | -2.0805 | |
| 94 | Q | B | -2.1140 | |
| 95 | L | B | 0.0000 | |
| 96 | A | B | 0.0000 | |
| 97 | D | B | -2.0931 | |
| 98 | I | B | -0.8720 | |
| 99 | S | B | -0.6955 | |
| 100 | A | B | -0.5604 | |
| 101 | C | B | -0.6645 | |
| 102 | S | B | -0.6377 | |
| 103 | D | B | -0.6529 | |
| 104 | A | B | 0.0000 | |
| 105 | Y | B | -0.2736 | |
| 106 | L | B | -0.6238 | |
| 107 | P | B | -1.6431 | |
| 108 | E | B | -2.7960 | |
| 109 | N | B | -3.2348 | |
| 110 | W | B | -2.6641 | |
| 111 | K | B | -3.5397 | |
| 112 | D | B | -3.5527 | |
| 113 | P | B | -2.5768 | |
| 114 | K | B | -2.5257 | |
| 115 | E | B | -2.6673 | |
| 116 | I | B | 0.0000 | |
| 117 | L | B | 0.0000 | |
| 118 | K | B | -1.9289 | |
| 119 | V | B | -1.0402 | |
| 120 | L | B | 0.0000 | |
| 121 | L | B | 0.0000 | |
| 122 | E | B | -1.9858 | |
| 123 | A | B | -0.9754 | |
| 124 | E | B | 0.0000 | |
| 125 | Q | B | 0.0000 | |
| 126 | C | B | -0.9987 | |
| 127 | A | B | -0.9831 | |
| 128 | I | B | 0.0000 | |
| 129 | R | B | -2.4929 | |
| 130 | T | B | -1.6286 | |
| 131 | W | B | 0.0000 | |
| 132 | K | B | -2.1966 | |
| 133 | E | B | -2.9149 | |
| 134 | V | B | 0.0000 | |
| 135 | C | B | 0.0000 | |
| 136 | D | B | -2.4445 | |
| 137 | M | B | -1.4635 | |
| 138 | T | B | 0.0000 | |
| 139 | Y | B | -0.5010 | |
| 140 | G | B | -0.8666 | |
| 141 | K | B | -1.4126 | |
| 142 | D | B | 0.0000 | |
| 143 | P | B | 0.0000 | |
| 144 | R | B | 0.0000 | |
| 145 | T | B | 0.0000 | |
| 146 | Y | B | -0.2378 | |
| 147 | D | B | 0.0000 | |
| 148 | L | B | 0.0000 | |
| 149 | A | B | 0.0000 | |
| 150 | Q | B | -0.8327 | |
| 151 | R | B | -1.1285 | |
| 152 | I | B | 0.0000 | |
| 153 | L | B | 0.0000 | |
| 154 | Q | B | -1.0095 | |
| 155 | E | B | -1.3402 | |
| 156 | E | B | 0.0000 | |
| 157 | I | B | 0.0000 | |
| 158 | E | B | -0.9921 | |
| 159 | H | B | 0.0000 | |
| 160 | E | B | 0.0000 | |
| 161 | A | B | 0.0000 | |
| 162 | W | B | -0.1973 | |
| 163 | F | B | 0.0000 | |
| 164 | L | B | 0.0000 | |
| 165 | E | B | 0.0000 | |
| 166 | L | B | 0.0000 | |
| 167 | L | B | 0.0000 | |
| 168 | Y | B | -0.1125 | |
| 169 | G | B | -0.8337 | |
| 170 | R | B | -0.6666 | |
| 171 | P | B | -0.4667 | |
| 172 | S | B | 0.0000 | |
| 173 | G | B | -0.7801 | |
| 174 | H | B | -1.4448 | |
| 6 | Q | C | -2.2937 | |
| 7 | E | C | -2.7664 | |
| 8 | P | C | -1.9448 | |
| 9 | K | C | -2.3046 | |
| 10 | V | C | -1.1025 | |
| 11 | V | C | 0.0000 | |
| 12 | G | C | 0.0000 | |
| 13 | V | C | -1.1592 | |
| 14 | E | C | -2.3918 | |
| 15 | I | C | 0.0000 | |
| 16 | L | C | 0.0000 | |
| 17 | E | C | -3.4151 | |
| 18 | K | C | -3.0731 | |
| 19 | S | C | -2.1876 | |
| 20 | G | C | -2.0110 | |
| 21 | L | C | 0.0000 | |
| 22 | D | C | -2.5363 | |
| 23 | I | C | 0.0000 | |
| 24 | K | C | -3.3131 | |
| 25 | K | C | -3.3746 | |
| 26 | L | C | 0.0000 | |
| 27 | V | C | -2.2630 | |
| 28 | D | C | -3.0262 | |
| 29 | K | C | -2.3186 | |
| 30 | L | C | 0.0000 | |
| 31 | V | C | 0.0000 | |
| 32 | K | C | -1.1649 | |
| 33 | A | C | 0.0000 | |
| 34 | T | C | 0.0000 | |
| 35 | A | C | 0.0000 | |
| 36 | A | C | 0.0000 | |
| 37 | E | C | 0.0000 | |
| 38 | F | C | 0.0000 | |
| 39 | T | C | 0.0000 | |
| 40 | T | C | -0.0280 | |
| 41 | Y | C | 0.0000 | |
| 42 | Y | C | 0.0000 | |
| 43 | Y | C | 0.0000 | |
| 44 | Y | C | 0.0000 | |
| 45 | T | C | 0.0000 | |
| 46 | I | C | 0.0000 | |
| 47 | L | C | 0.0000 | |
| 48 | R | C | 0.0000 | |
| 49 | M | C | 0.0000 | |
| 50 | H | C | -0.6182 | |
| 51 | L | C | 0.0000 | |
| 52 | T | C | -1.0383 | |
| 53 | G | C | -1.0544 | |
| 54 | M | C | -1.4119 | |
| 55 | E | C | -2.9125 | |
| 56 | G | C | 0.0000 | |
| 57 | E | C | -1.4676 | |
| 58 | G | C | -1.7930 | |
| 59 | L | C | 0.0000 | |
| 60 | K | C | 0.0000 | |
| 61 | E | C | -2.4968 | |
| 62 | I | C | -1.3938 | |
| 63 | A | C | 0.0000 | |
| 64 | E | C | -1.6427 | |
| 65 | D | C | -1.9379 | |
| 66 | A | C | 0.0000 | |
| 67 | R | C | 0.0000 | |
| 68 | L | C | -0.2081 | |
| 69 | E | C | -0.6030 | |
| 70 | D | C | 0.0000 | |
| 71 | R | C | 0.2754 | |
| 72 | L | C | 0.9216 | |
| 73 | H | C | 0.0000 | |
| 74 | F | C | 0.0000 | |
| 75 | E | C | 0.1213 | |
| 76 | L | C | 0.4772 | |
| 77 | M | C | 0.0000 | |
| 78 | T | C | 0.0000 | |
| 79 | Q | C | -0.4776 | |
| 80 | R | C | 0.0000 | |
| 81 | I | C | 0.0000 | |
| 82 | Y | C | 0.0000 | |
| 83 | E | C | 0.0000 | |
| 84 | L | C | 0.0000 | |
| 85 | G | C | -0.7202 | |
| 86 | G | C | -0.9584 | |
| 87 | G | C | -0.8524 | |
| 88 | L | C | 0.0000 | |
| 89 | P | C | -1.2975 | |
| 90 | R | C | -2.1086 | |
| 91 | D | C | -1.4953 | |
| 92 | I | C | 0.0000 | |
| 93 | R | C | -2.1112 | |
| 94 | Q | C | -2.1044 | |
| 95 | L | C | 0.0000 | |
| 96 | A | C | 0.0000 | |
| 97 | D | C | -2.1059 | |
| 98 | I | C | -0.9486 | |
| 99 | S | C | -0.7137 | |
| 100 | A | C | -0.5616 | |
| 101 | C | C | -0.6603 | |
| 102 | S | C | -0.6472 | |
| 103 | D | C | -0.6853 | |
| 104 | A | C | 0.0000 | |
| 105 | Y | C | -0.3281 | |
| 106 | L | C | -0.6594 | |
| 107 | P | C | -1.7846 | |
| 108 | E | C | -2.7404 | |
| 109 | N | C | -3.0963 | |
| 110 | W | C | -2.4881 | |
| 111 | K | C | -3.3159 | |
| 112 | D | C | -3.1017 | |
| 113 | P | C | -2.3176 | |
| 114 | K | C | -2.2647 | |
| 115 | E | C | -2.3942 | |
| 116 | I | C | 0.0000 | |
| 117 | L | C | 0.0000 | |
| 118 | K | C | -1.9417 | |
| 119 | V | C | -1.0716 | |
| 120 | L | C | 0.0000 | |
| 121 | L | C | 0.0000 | |
| 122 | E | C | -2.0085 | |
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| 124 | E | C | 0.0000 | |
| 125 | Q | C | 0.0000 | |
| 126 | C | C | -0.9241 | |
| 127 | A | C | -0.9126 | |
| 128 | I | C | 0.0000 | |
| 129 | R | C | -2.2948 | |
| 130 | T | C | -1.5193 | |
| 131 | W | C | 0.0000 | |
| 132 | K | C | 0.0000 | |
| 133 | E | C | -2.7471 | |
| 134 | V | C | 0.0000 | |
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| 136 | D | C | -2.3360 | |
| 137 | M | C | -1.4654 | |
| 138 | T | C | 0.0000 | |
| 139 | Y | C | -0.6614 | |
| 140 | G | C | -0.8249 | |
| 141 | K | C | -1.4887 | |
| 142 | D | C | 0.0000 | |
| 143 | P | C | 0.0000 | |
| 144 | R | C | 0.0000 | |
| 145 | T | C | 0.0000 | |
| 146 | Y | C | -0.3539 | |
| 147 | D | C | -0.7301 | |
| 148 | L | C | 0.0000 | |
| 149 | A | C | 0.0000 | |
| 150 | Q | C | -1.0524 | |
| 151 | R | C | -1.6768 | |
| 152 | I | C | 0.0000 | |
| 153 | L | C | 0.0000 | |
| 154 | Q | C | 0.0000 | |
| 155 | E | C | -1.2799 | |
| 156 | E | C | 0.0000 | |
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| 158 | E | C | -0.8230 | |
| 159 | H | C | 0.0000 | |
| 160 | E | C | 0.0000 | |
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| 168 | Y | C | -0.1987 | |
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| 171 | P | C | -0.4091 | |
| 172 | S | C | 0.0000 | |
| 173 | G | C | 0.0000 | |
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| 8 | P | D | -1.4609 | |
| 9 | K | D | -1.7427 | |
| 10 | V | D | -0.9723 | |
| 11 | V | D | 0.0000 | |
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| 13 | V | D | -1.2978 | |
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| 15 | I | D | 0.0000 | |
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| 22 | D | D | -3.2029 | |
| 23 | I | D | 0.0000 | |
| 24 | K | D | -3.4544 | |
| 25 | K | D | -3.4407 | |
| 26 | L | D | 0.0000 | |
| 27 | V | D | -2.3081 | |
| 28 | D | D | -2.9804 | |
| 29 | K | D | -2.2645 | |
| 30 | L | D | 0.0000 | |
| 31 | V | D | 0.0000 | |
| 32 | K | D | -1.2156 | |
| 33 | A | D | 0.0000 | |
| 34 | T | D | 0.0000 | |
| 35 | A | D | 0.0000 | |
| 36 | A | D | 0.0000 | |
| 37 | E | D | 0.0000 | |
| 38 | F | D | 0.0000 | |
| 39 | T | D | 0.0000 | |
| 40 | T | D | 0.0168 | |
| 41 | Y | D | 0.0000 | |
| 42 | Y | D | 0.0000 | |
| 43 | Y | D | 0.0000 | |
| 44 | Y | D | 0.0000 | |
| 45 | T | D | 0.0000 | |
| 46 | I | D | 0.0000 | |
| 47 | L | D | 0.0000 | |
| 48 | R | D | 0.0000 | |
| 49 | M | D | 0.0000 | |
| 50 | H | D | -0.6285 | |
| 51 | L | D | 0.0000 | |
| 52 | T | D | -1.0717 | |
| 53 | G | D | -1.0831 | |
| 54 | M | D | -1.3876 | |
| 55 | E | D | -2.9197 | |
| 56 | G | D | 0.0000 | |
| 57 | E | D | -1.4761 | |
| 58 | G | D | -1.7875 | |
| 59 | L | D | 0.0000 | |
| 60 | K | D | 0.0000 | |
| 61 | E | D | -2.5594 | |
| 62 | I | D | -1.4586 | |
| 63 | A | D | 0.0000 | |
| 64 | E | D | -1.6068 | |
| 65 | D | D | -2.0823 | |
| 66 | A | D | 0.0000 | |
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| 68 | L | D | 0.1205 | |
| 69 | E | D | -0.5281 | |
| 70 | D | D | 0.0000 | |
| 71 | R | D | 0.1889 | |
| 72 | L | D | 0.9743 | |
| 73 | H | D | 0.0000 | |
| 74 | F | D | 0.0000 | |
| 75 | E | D | 0.0638 | |
| 76 | L | D | 0.3656 | |
| 77 | M | D | 0.0000 | |
| 78 | T | D | 0.0000 | |
| 79 | Q | D | -0.4682 | |
| 80 | R | D | 0.0000 | |
| 81 | I | D | 0.0000 | |
| 82 | Y | D | 0.0000 | |
| 83 | E | D | 0.0000 | |
| 84 | L | D | 0.0000 | |
| 85 | G | D | -0.7197 | |
| 86 | G | D | -0.9476 | |
| 87 | G | D | -0.8319 | |
| 88 | L | D | 0.0000 | |
| 89 | P | D | -1.3106 | |
| 90 | R | D | -2.1257 | |
| 91 | D | D | -1.5207 | |
| 92 | I | D | 0.0000 | |
| 93 | R | D | -2.0965 | |
| 94 | Q | D | -2.1220 | |
| 95 | L | D | 0.0000 | |
| 96 | A | D | 0.0000 | |
| 97 | D | D | -2.1012 | |
| 98 | I | D | -0.9470 | |
| 99 | S | D | -0.7206 | |
| 100 | A | D | -0.5892 | |
| 101 | C | D | -0.6776 | |
| 102 | S | D | -0.6061 | |
| 103 | D | D | -0.6518 | |
| 104 | A | D | 0.0000 | |
| 105 | Y | D | -0.2918 | |
| 106 | L | D | -0.6770 | |
| 107 | P | D | 0.0000 | |
| 108 | E | D | -2.7955 | |
| 109 | N | D | -3.2094 | |
| 110 | W | D | -2.6293 | |
| 111 | K | D | -3.4388 | |
| 112 | D | D | -3.3434 | |
| 113 | P | D | -2.4754 | |
| 114 | K | D | -2.4462 | |
| 115 | E | D | -2.7405 | |
| 116 | I | D | 0.0000 | |
| 117 | L | D | 0.0000 | |
| 118 | K | D | -1.9242 | |
| 119 | V | D | -1.0715 | |
| 120 | L | D | 0.0000 | |
| 121 | L | D | 0.0000 | |
| 122 | E | D | -1.9797 | |
| 123 | A | D | -0.9759 | |
| 124 | E | D | 0.0000 | |
| 125 | Q | D | 0.0000 | |
| 126 | C | D | -0.9890 | |
| 127 | A | D | -0.9332 | |
| 128 | I | D | 0.0000 | |
| 129 | R | D | -2.3576 | |
| 130 | T | D | -1.5124 | |
| 131 | W | D | 0.0000 | |
| 132 | K | D | 0.0000 | |
| 133 | E | D | -2.5769 | |
| 134 | V | D | 0.0000 | |
| 135 | C | D | 0.0000 | |
| 136 | D | D | -2.1372 | |
| 137 | M | D | -1.4458 | |
| 138 | T | D | 0.0000 | |
| 139 | Y | D | -0.4594 | |
| 140 | G | D | -0.8338 | |
| 141 | K | D | -1.4787 | |
| 142 | D | D | 0.0000 | |
| 143 | P | D | 0.0000 | |
| 144 | R | D | 0.0000 | |
| 145 | T | D | 0.0000 | |
| 146 | Y | D | -0.3112 | |
| 147 | D | D | -0.5665 | |
| 148 | L | D | 0.0000 | |
| 149 | A | D | 0.0000 | |
| 150 | Q | D | -0.8036 | |
| 151 | R | D | -1.1322 | |
| 152 | I | D | 0.0000 | |
| 153 | L | D | 0.0000 | |
| 154 | Q | D | -0.9471 | |
| 155 | E | D | -1.3050 | |
| 156 | E | D | 0.0000 | |
| 157 | I | D | 0.0000 | |
| 158 | E | D | -0.8462 | |
| 159 | H | D | 0.0000 | |
| 160 | E | D | 0.0000 | |
| 161 | A | D | 0.0000 | |
| 162 | W | D | -0.1474 | |
| 163 | F | D | 0.0000 | |
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| 165 | E | D | 0.0000 | |
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| 169 | G | D | -0.8102 | |
| 170 | R | D | -0.6763 | |
| 171 | P | D | -0.4407 | |
| 172 | S | D | 0.0000 | |
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| 6 | Q | E | -2.2842 | |
| 7 | E | E | -2.7757 | |
| 8 | P | E | -2.0308 | |
| 9 | K | E | -2.2996 | |
| 10 | V | E | -1.0811 | |
| 11 | V | E | 0.0000 | |
| 12 | G | E | 0.0000 | |
| 13 | V | E | -1.1548 | |
| 14 | E | E | -2.4422 | |
| 15 | I | E | 0.0000 | |
| 16 | L | E | 0.0000 | |
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| 18 | K | E | -3.0398 | |
| 19 | S | E | -2.1567 | |
| 20 | G | E | -1.9820 | |
| 21 | L | E | -2.1662 | |
| 22 | D | E | -2.6980 | |
| 23 | I | E | 0.0000 | |
| 24 | K | E | -3.3915 | |
| 25 | K | E | -3.4845 | |
| 26 | L | E | 0.0000 | |
| 27 | V | E | -2.3095 | |
| 28 | D | E | -3.0438 | |
| 29 | K | E | -2.3154 | |
| 30 | L | E | 0.0000 | |
| 31 | V | E | 0.0000 | |
| 32 | K | E | -1.1811 | |
| 33 | A | E | 0.0000 | |
| 34 | T | E | 0.0000 | |
| 35 | A | E | 0.0000 | |
| 36 | A | E | 0.0000 | |
| 37 | E | E | 0.0000 | |
| 38 | F | E | 0.0000 | |
| 39 | T | E | 0.0000 | |
| 40 | T | E | 0.0025 | |
| 41 | Y | E | 0.0000 | |
| 42 | Y | E | 0.0000 | |
| 43 | Y | E | 0.0000 | |
| 44 | Y | E | 0.0000 | |
| 45 | T | E | 0.0000 | |
| 46 | I | E | 0.0000 | |
| 47 | L | E | 0.0000 | |
| 48 | R | E | 0.0000 | |
| 49 | M | E | 0.0000 | |
| 50 | H | E | -0.6369 | |
| 51 | L | E | 0.0000 | |
| 52 | T | E | -1.0923 | |
| 53 | G | E | -1.1053 | |
| 54 | M | E | -1.3822 | |
| 55 | E | E | -2.9070 | |
| 56 | G | E | 0.0000 | |
| 57 | E | E | -1.4488 | |
| 58 | G | E | -1.6997 | |
| 59 | L | E | 0.0000 | |
| 60 | K | E | 0.0000 | |
| 61 | E | E | -2.5450 | |
| 62 | I | E | -1.4396 | |
| 63 | A | E | 0.0000 | |
| 64 | E | E | -1.5918 | |
| 65 | D | E | -2.0443 | |
| 66 | A | E | 0.0000 | |
| 67 | R | E | 0.0000 | |
| 68 | L | E | 0.0733 | |
| 69 | E | E | -0.5870 | |
| 70 | D | E | 0.0000 | |
| 71 | R | E | 0.1658 | |
| 72 | L | E | 0.9416 | |
| 73 | H | E | 0.0000 | |
| 74 | F | E | 0.0000 | |
| 75 | E | E | 0.1449 | |
| 76 | L | E | 0.4713 | |
| 77 | M | E | 0.0000 | |
| 78 | T | E | 0.0000 | |
| 79 | Q | E | -0.4241 | |
| 80 | R | E | 0.0000 | |
| 81 | I | E | 0.0000 | |
| 82 | Y | E | 0.0000 | |
| 83 | E | E | 0.0000 | |
| 84 | L | E | 0.0000 | |
| 85 | G | E | -0.7212 | |
| 86 | G | E | -0.9530 | |
| 87 | G | E | -0.8464 | |
| 88 | L | E | 0.0000 | |
| 89 | P | E | -1.2677 | |
| 90 | R | E | -2.0072 | |
| 91 | D | E | 0.0000 | |
| 92 | I | E | 0.0000 | |
| 93 | R | E | -2.0090 | |
| 94 | Q | E | -2.0056 | |
| 95 | L | E | 0.0000 | |
| 96 | A | E | 0.0000 | |
| 97 | D | E | -2.0844 | |
| 98 | I | E | -0.9292 | |
| 99 | S | E | -0.7068 | |
| 100 | A | E | -0.5767 | |
| 101 | C | E | -0.6737 | |
| 102 | S | E | -0.6546 | |
| 103 | D | E | -0.6942 | |
| 104 | A | E | 0.0000 | |
| 105 | Y | E | -0.3063 | |
| 106 | L | E | -0.6616 | |
| 107 | P | E | -1.7969 | |
| 108 | E | E | -2.7911 | |
| 109 | N | E | -3.1931 | |
| 110 | W | E | -2.6102 | |
| 111 | K | E | -3.4393 | |
| 112 | D | E | -3.3155 | |
| 113 | P | E | -2.4278 | |
| 114 | K | E | -2.3974 | |
| 115 | E | E | -2.6336 | |
| 116 | I | E | 0.0000 | |
| 117 | L | E | 0.0000 | |
| 118 | K | E | -1.6149 | |
| 119 | V | E | -0.9259 | |
| 120 | L | E | 0.0000 | |
| 121 | L | E | 0.0000 | |
| 122 | E | E | -1.8912 | |
| 123 | A | E | -0.9319 | |
| 124 | E | E | 0.0000 | |
| 125 | Q | E | 0.0000 | |
| 126 | C | E | -0.9738 | |
| 127 | A | E | -0.9285 | |
| 128 | I | E | 0.0000 | |
| 129 | R | E | -2.3490 | |
| 130 | T | E | -1.5080 | |
| 131 | W | E | 0.0000 | |
| 132 | K | E | 0.0000 | |
| 133 | E | E | -2.5405 | |
| 134 | V | E | 0.0000 | |
| 135 | C | E | 0.0000 | |
| 136 | D | E | -2.0813 | |
| 137 | M | E | -1.3286 | |
| 138 | T | E | 0.0000 | |
| 139 | Y | E | -0.5099 | |
| 140 | G | E | -0.7865 | |
| 141 | K | E | -1.3589 | |
| 142 | D | E | 0.0000 | |
| 143 | P | E | 0.0000 | |
| 144 | R | E | 0.0000 | |
| 145 | T | E | 0.0000 | |
| 146 | Y | E | -0.3391 | |
| 147 | D | E | -0.6995 | |
| 148 | L | E | 0.0000 | |
| 149 | A | E | 0.0000 | |
| 150 | Q | E | -1.0317 | |
| 151 | R | E | -1.5715 | |
| 152 | I | E | 0.0000 | |
| 153 | L | E | 0.0000 | |
| 154 | Q | E | -1.0933 | |
| 155 | E | E | -1.4007 | |
| 156 | E | E | 0.0000 | |
| 157 | I | E | 0.0000 | |
| 158 | E | E | -0.8441 | |
| 159 | H | E | 0.0000 | |
| 160 | E | E | 0.0000 | |
| 161 | A | E | 0.0000 | |
| 162 | W | E | -0.1615 | |
| 163 | F | E | 0.0000 | |
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| 165 | E | E | 0.0000 | |
| 166 | L | E | 0.0000 | |
| 167 | L | E | 0.0000 | |
| 168 | Y | E | 0.0160 | |
| 169 | G | E | -0.9181 | |
| 170 | R | E | -0.5854 | |
| 171 | P | E | -0.4591 | |
| 172 | S | E | 0.0000 | |
| 173 | G | E | 0.0000 | |
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| 8 | P | F | -1.0182 | |
| 9 | K | F | -1.8061 | |
| 10 | V | F | -0.8424 | |
| 11 | V | F | 0.0000 | |
| 12 | G | F | 0.0000 | |
| 13 | V | F | -0.9896 | |
| 14 | E | F | -2.1833 | |
| 15 | I | F | 0.0000 | |
| 16 | L | F | 0.0000 | |
| 17 | E | F | -3.2690 | |
| 18 | K | F | -2.9621 | |
| 19 | S | F | -2.1048 | |
| 20 | G | F | -1.9375 | |
| 21 | L | F | -2.0742 | |
| 22 | D | F | -2.5829 | |
| 23 | I | F | -2.3958 | |
| 24 | K | F | -3.2142 | |
| 25 | K | F | -3.2386 | |
| 26 | L | F | 0.0000 | |
| 27 | V | F | 0.0000 | |
| 28 | D | F | -2.8023 | |
| 29 | K | F | -2.2249 | |
| 30 | L | F | 0.0000 | |
| 31 | V | F | 0.0000 | |
| 32 | K | F | -1.1573 | |
| 33 | A | F | 0.0000 | |
| 34 | T | F | 0.0000 | |
| 35 | A | F | 0.0000 | |
| 36 | A | F | 0.0000 | |
| 37 | E | F | 0.0000 | |
| 38 | F | F | 0.0000 | |
| 39 | T | F | 0.0000 | |
| 40 | T | F | 0.0028 | |
| 41 | Y | F | 0.0000 | |
| 42 | Y | F | 0.0000 | |
| 43 | Y | F | 0.0000 | |
| 44 | Y | F | 0.0000 | |
| 45 | T | F | 0.0000 | |
| 46 | I | F | 0.0000 | |
| 47 | L | F | 0.0000 | |
| 48 | R | F | 0.0000 | |
| 49 | M | F | 0.0000 | |
| 50 | H | F | -0.6100 | |
| 51 | L | F | 0.0000 | |
| 52 | T | F | -1.0913 | |
| 53 | G | F | -1.1342 | |
| 54 | M | F | -1.4231 | |
| 55 | E | F | -2.9038 | |
| 56 | G | F | 0.0000 | |
| 57 | E | F | -1.4433 | |
| 58 | G | F | -1.7037 | |
| 59 | L | F | 0.0000 | |
| 60 | K | F | 0.0000 | |
| 61 | E | F | -2.4341 | |
| 62 | I | F | -1.2957 | |
| 63 | A | F | 0.0000 | |
| 64 | E | F | -1.3888 | |
| 65 | D | F | -1.6311 | |
| 66 | A | F | 0.0000 | |
| 67 | R | F | 0.0000 | |
| 68 | L | F | 0.2151 | |
| 69 | E | F | -0.3458 | |
| 70 | D | F | 0.0000 | |
| 71 | R | F | 0.4552 | |
| 72 | L | F | 1.1811 | |
| 73 | H | F | 0.0000 | |
| 74 | F | F | 0.0000 | |
| 75 | E | F | 0.1219 | |
| 76 | L | F | 0.3715 | |
| 77 | M | F | 0.0000 | |
| 78 | T | F | 0.0000 | |
| 79 | Q | F | -0.7038 | |
| 80 | R | F | 0.0000 | |
| 81 | I | F | 0.0000 | |
| 82 | Y | F | 0.0000 | |
| 83 | E | F | 0.0000 | |
| 84 | L | F | 0.0000 | |
| 85 | G | F | -0.7227 | |
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| 87 | G | F | -0.8743 | |
| 88 | L | F | 0.0000 | |
| 89 | P | F | -1.3510 | |
| 90 | R | F | -2.1320 | |
| 91 | D | F | -1.5240 | |
| 92 | I | F | 0.0000 | |
| 93 | R | F | -2.0923 | |
| 94 | Q | F | -2.1555 | |
| 95 | L | F | 0.0000 | |
| 96 | A | F | 0.0000 | |
| 97 | D | F | -2.1117 | |
| 98 | I | F | -0.9239 | |
| 99 | S | F | -0.7233 | |
| 100 | A | F | -0.5412 | |
| 101 | C | F | -0.6234 | |
| 102 | S | F | -0.6344 | |
| 103 | D | F | -0.6234 | |
| 104 | A | F | 0.0000 | |
| 105 | Y | F | -0.2299 | |
| 106 | L | F | -0.5859 | |
| 107 | P | F | -1.6153 | |
| 108 | E | F | -2.7874 | |
| 109 | N | F | -3.1901 | |
| 110 | W | F | -2.6038 | |
| 111 | K | F | -3.4179 | |
| 112 | D | F | -3.2987 | |
| 113 | P | F | 0.0000 | |
| 114 | K | F | -2.3953 | |
| 115 | E | F | -2.6755 | |
| 116 | I | F | 0.0000 | |
| 117 | L | F | 0.0000 | |
| 118 | K | F | -1.7719 | |
| 119 | V | F | -0.9816 | |
| 120 | L | F | 0.0000 | |
| 121 | L | F | 0.0000 | |
| 122 | E | F | -1.9216 | |
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| 124 | E | F | 0.0000 | |
| 125 | Q | F | 0.0000 | |
| 126 | C | F | -0.8445 | |
| 127 | A | F | -0.8388 | |
| 128 | I | F | 0.0000 | |
| 129 | R | F | -2.0456 | |
| 130 | T | F | -1.4254 | |
| 131 | W | F | 0.0000 | |
| 132 | K | F | -1.9971 | |
| 133 | E | F | -2.7126 | |
| 134 | V | F | 0.0000 | |
| 135 | C | F | 0.0000 | |
| 136 | D | F | -2.3585 | |
| 137 | M | F | -1.4535 | |
| 138 | T | F | 0.0000 | |
| 139 | Y | F | -0.4671 | |
| 140 | G | F | -0.7931 | |
| 141 | K | F | -1.3591 | |
| 142 | D | F | 0.0000 | |
| 143 | P | F | 0.0000 | |
| 144 | R | F | 0.0000 | |
| 145 | T | F | 0.0000 | |
| 146 | Y | F | -0.3925 | |
| 147 | D | F | -0.7904 | |
| 148 | L | F | 0.0000 | |
| 149 | A | F | 0.0000 | |
| 150 | Q | F | -1.1849 | |
| 151 | R | F | -1.7871 | |
| 152 | I | F | 0.0000 | |
| 153 | L | F | 0.0000 | |
| 154 | Q | F | -1.1607 | |
| 155 | E | F | -1.3662 | |
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| 6 | Q | G | -2.2818 | |
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| 32 | K | G | -1.1389 | |
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| 89 | P | G | -1.2106 | |
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| 93 | R | G | -2.0110 | |
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| 95 | L | G | 0.0000 | |
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| 97 | D | G | -2.0669 | |
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| 100 | A | G | -0.5684 | |
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| 110 | W | G | -2.5738 | |
| 111 | K | G | -3.3811 | |
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| 115 | E | G | -2.7193 | |
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| 133 | E | G | -2.6915 | |
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| 142 | D | G | 0.0000 | |
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| 89 | P | H | -1.3286 | |
| 90 | R | H | -2.1434 | |
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| 92 | I | H | 0.0000 | |
| 93 | R | H | -2.1615 | |
| 94 | Q | H | -2.2301 | |
| 95 | L | H | 0.0000 | |
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| 98 | I | H | -0.9503 | |
| 99 | S | H | -0.7014 | |
| 100 | A | H | -0.5499 | |
| 101 | C | H | -0.6629 | |
| 102 | S | H | -0.6099 | |
| 103 | D | H | -0.6596 | |
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| 109 | N | H | -3.1195 | |
| 110 | W | H | -2.5203 | |
| 111 | K | H | -3.3968 | |
| 112 | D | H | -3.2540 | |
| 113 | P | H | -2.3322 | |
| 114 | K | H | -2.2134 | |
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| 128 | I | H | 0.0000 | |
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| 6 | Q | I | -2.2725 | |
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| 8 | P | I | -2.0163 | |
| 9 | K | I | -2.3105 | |
| 10 | V | I | -1.0957 | |
| 11 | V | I | 0.0000 | |
| 12 | G | I | 0.0000 | |
| 13 | V | I | -1.1949 | |
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| 35 | A | I | 0.0000 | |
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| 49 | M | I | 0.0000 | |
| 50 | H | I | -0.5880 | |
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| 89 | P | I | -1.3448 | |
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| 100 | A | I | -0.5593 | |
| 101 | C | I | -0.6635 | |
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| 111 | K | I | -3.1760 | |
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| 19 | S | J | -2.1914 | |
| 20 | G | J | -1.9625 | |
| 21 | L | J | -2.1425 | |
| 22 | D | J | -2.6656 | |
| 23 | I | J | 0.0000 | |
| 24 | K | J | -3.3764 | |
| 25 | K | J | -3.4593 | |
| 26 | L | J | 0.0000 | |
| 27 | V | J | -2.2913 | |
| 28 | D | J | -3.0408 | |
| 29 | K | J | -2.3147 | |
| 30 | L | J | 0.0000 | |
| 31 | V | J | 0.0000 | |
| 32 | K | J | -1.1711 | |
| 33 | A | J | 0.0000 | |
| 34 | T | J | 0.0000 | |
| 35 | A | J | 0.0000 | |
| 36 | A | J | 0.0000 | |
| 37 | E | J | 0.0000 | |
| 38 | F | J | 0.0000 | |
| 39 | T | J | 0.0000 | |
| 40 | T | J | 0.0053 | |
| 41 | Y | J | 0.0000 | |
| 42 | Y | J | 0.0000 | |
| 43 | Y | J | 0.0000 | |
| 44 | Y | J | 0.0000 | |
| 45 | T | J | 0.0000 | |
| 46 | I | J | 0.0000 | |
| 47 | L | J | 0.0000 | |
| 48 | R | J | 0.0000 | |
| 49 | M | J | 0.0000 | |
| 50 | H | J | -0.6524 | |
| 51 | L | J | 0.0000 | |
| 52 | T | J | -1.1230 | |
| 53 | G | J | -1.1570 | |
| 54 | M | J | -1.4197 | |
| 55 | E | J | -2.9640 | |
| 56 | G | J | 0.0000 | |
| 57 | E | J | -1.4472 | |
| 58 | G | J | -1.7430 | |
| 59 | L | J | 0.0000 | |
| 60 | K | J | 0.0000 | |
| 61 | E | J | -2.4260 | |
| 62 | I | J | -1.3105 | |
| 63 | A | J | 0.0000 | |
| 64 | E | J | 0.0000 | |
| 65 | D | J | -1.7432 | |
| 66 | A | J | 0.0000 | |
| 67 | R | J | 0.0000 | |
| 68 | L | J | 0.2330 | |
| 69 | E | J | -0.3275 | |
| 70 | D | J | 0.0000 | |
| 71 | R | J | 0.4189 | |
| 72 | L | J | 1.0961 | |
| 73 | H | J | 0.0000 | |
| 74 | F | J | 0.0000 | |
| 75 | E | J | 0.0060 | |
| 76 | L | J | 0.4363 | |
| 77 | M | J | 0.0000 | |
| 78 | T | J | 0.0000 | |
| 79 | Q | J | -0.5047 | |
| 80 | R | J | 0.0000 | |
| 81 | I | J | 0.0000 | |
| 82 | Y | J | 0.0000 | |
| 83 | E | J | 0.0000 | |
| 84 | L | J | 0.0000 | |
| 85 | G | J | -0.7211 | |
| 86 | G | J | -0.9570 | |
| 87 | G | J | -0.8549 | |
| 88 | L | J | 0.0000 | |
| 89 | P | J | -1.3387 | |
| 90 | R | J | -2.1211 | |
| 91 | D | J | -1.5045 | |
| 92 | I | J | 0.0000 | |
| 93 | R | J | -2.0878 | |
| 94 | Q | J | -2.1200 | |
| 95 | L | J | 0.0000 | |
| 96 | A | J | 0.0000 | |
| 97 | D | J | -2.0993 | |
| 98 | I | J | -0.9406 | |
| 99 | S | J | -0.7089 | |
| 100 | A | J | -0.5736 | |
| 101 | C | J | -0.6684 | |
| 102 | S | J | -0.6413 | |
| 103 | D | J | -0.6635 | |
| 104 | A | J | 0.0000 | |
| 105 | Y | J | -0.2957 | |
| 106 | L | J | -0.6600 | |
| 107 | P | J | -1.6585 | |
| 108 | E | J | -2.8346 | |
| 109 | N | J | -3.3012 | |
| 110 | W | J | -2.7499 | |
| 111 | K | J | -3.5907 | |
| 112 | D | J | -3.6489 | |
| 113 | P | J | -2.6235 | |
| 114 | K | J | -2.5944 | |
| 115 | E | J | -2.7915 | |
| 116 | I | J | 0.0000 | |
| 117 | L | J | 0.0000 | |
| 118 | K | J | -1.6161 | |
| 119 | V | J | -0.9410 | |
| 120 | L | J | 0.0000 | |
| 121 | L | J | 0.0000 | |
| 122 | E | J | -1.8867 | |
| 123 | A | J | -0.9272 | |
| 124 | E | J | 0.0000 | |
| 125 | Q | J | 0.0000 | |
| 126 | C | J | -1.0024 | |
| 127 | A | J | -0.9752 | |
| 128 | I | J | 0.0000 | |
| 129 | R | J | -2.4712 | |
| 130 | T | J | -1.6074 | |
| 131 | W | J | 0.0000 | |
| 132 | K | J | -2.1355 | |
| 133 | E | J | -2.8359 | |
| 134 | V | J | 0.0000 | |
| 135 | C | J | 0.0000 | |
| 136 | D | J | -2.3885 | |
| 137 | M | J | -1.4684 | |
| 138 | T | J | 0.0000 | |
| 139 | Y | J | -0.4961 | |
| 140 | G | J | -0.8098 | |
| 141 | K | J | -1.3879 | |
| 142 | D | J | 0.0000 | |
| 143 | P | J | 0.0000 | |
| 144 | R | J | 0.0000 | |
| 145 | T | J | 0.0000 | |
| 146 | Y | J | -0.3709 | |
| 147 | D | J | -0.6937 | |
| 148 | L | J | 0.0000 | |
| 149 | A | J | 0.0000 | |
| 150 | Q | J | -1.0711 | |
| 151 | R | J | -1.5699 | |
| 152 | I | J | 0.0000 | |
| 153 | L | J | 0.0000 | |
| 154 | Q | J | 0.0000 | |
| 155 | E | J | -1.2743 | |
| 156 | E | J | 0.0000 | |
| 157 | I | J | 0.0000 | |
| 158 | E | J | -0.9137 | |
| 159 | H | J | 0.0000 | |
| 160 | E | J | 0.0000 | |
| 161 | A | J | 0.0000 | |
| 162 | W | J | -0.2004 | |
| 163 | F | J | 0.0000 | |
| 164 | L | J | 0.0000 | |
| 165 | E | J | 0.0000 | |
| 166 | L | J | 0.0000 | |
| 167 | L | J | 0.0000 | |
| 168 | Y | J | -0.1715 | |
| 169 | G | J | -0.8784 | |
| 170 | R | J | -0.6861 | |
| 171 | P | J | -0.4664 | |
| 172 | S | J | 0.0000 | |
| 173 | G | J | -0.7551 | |
| 174 | H | J | -1.4627 | |
| 6 | Q | K | -2.2945 | |
| 7 | E | K | -2.7697 | |
| 8 | P | K | -1.9445 | |
| 9 | K | K | -2.3849 | |
| 10 | V | K | -1.2300 | |
| 11 | V | K | 0.0000 | |
| 12 | G | K | 0.0000 | |
| 13 | V | K | -1.3971 | |
| 14 | E | K | -2.9217 | |
| 15 | I | K | 0.0000 | |
| 16 | L | K | 0.0000 | |
| 17 | E | K | -3.6398 | |
| 18 | K | K | -3.2074 | |
| 19 | S | K | -2.3292 | |
| 20 | G | K | -2.0744 | |
| 21 | L | K | 0.0000 | |
| 22 | D | K | -2.7742 | |
| 23 | I | K | 0.0000 | |
| 24 | K | K | -3.4010 | |
| 25 | K | K | -3.4925 | |
| 26 | L | K | 0.0000 | |
| 27 | V | K | -2.2887 | |
| 28 | D | K | -3.0242 | |
| 29 | K | K | -2.3217 | |
| 30 | L | K | 0.0000 | |
| 31 | V | K | 0.0000 | |
| 32 | K | K | -1.1395 | |
| 33 | A | K | 0.0000 | |
| 34 | T | K | 0.0000 | |
| 35 | A | K | 0.0000 | |
| 36 | A | K | 0.0000 | |
| 37 | E | K | 0.0000 | |
| 38 | F | K | 0.0000 | |
| 39 | T | K | 0.0000 | |
| 40 | T | K | -0.0228 | |
| 41 | Y | K | 0.0000 | |
| 42 | Y | K | 0.0000 | |
| 43 | Y | K | 0.0000 | |
| 44 | Y | K | 0.0000 | |
| 45 | T | K | 0.0000 | |
| 46 | I | K | 0.0000 | |
| 47 | L | K | 0.0000 | |
| 48 | R | K | 0.0000 | |
| 49 | M | K | 0.0000 | |
| 50 | H | K | -0.6421 | |
| 51 | L | K | 0.0000 | |
| 52 | T | K | -1.0579 | |
| 53 | G | K | -1.0721 | |
| 54 | M | K | -1.3710 | |
| 55 | E | K | -2.9012 | |
| 56 | G | K | 0.0000 | |
| 57 | E | K | -1.4014 | |
| 58 | G | K | -1.6530 | |
| 59 | L | K | 0.0000 | |
| 60 | K | K | 0.0000 | |
| 61 | E | K | -2.5521 | |
| 62 | I | K | -1.4958 | |
| 63 | A | K | 0.0000 | |
| 64 | E | K | -1.7595 | |
| 65 | D | K | -2.1646 | |
| 66 | A | K | 0.0000 | |
| 67 | R | K | 0.0000 | |
| 68 | L | K | -0.2043 | |
| 69 | E | K | -0.6190 | |
| 70 | D | K | 0.0000 | |
| 71 | R | K | 0.3560 | |
| 72 | L | K | 1.0611 | |
| 73 | H | K | 0.0000 | |
| 74 | F | K | 0.0000 | |
| 75 | E | K | 0.0998 | |
| 76 | L | K | 0.3762 | |
| 77 | M | K | 0.0000 | |
| 78 | T | K | 0.0000 | |
| 79 | Q | K | -0.7569 | |
| 80 | R | K | 0.0000 | |
| 81 | I | K | 0.0000 | |
| 82 | Y | K | 0.0000 | |
| 83 | E | K | 0.0000 | |
| 84 | L | K | 0.0000 | |
| 85 | G | K | -0.7191 | |
| 86 | G | K | -0.9813 | |
| 87 | G | K | -0.8816 | |
| 88 | L | K | 0.0000 | |
| 89 | P | K | -1.2883 | |
| 90 | R | K | -2.1021 | |
| 91 | D | K | -1.4876 | |
| 92 | I | K | 0.0000 | |
| 93 | R | K | -2.0838 | |
| 94 | Q | K | -2.0878 | |
| 95 | L | K | 0.0000 | |
| 96 | A | K | 0.0000 | |
| 97 | D | K | -2.0903 | |
| 98 | I | K | -0.9283 | |
| 99 | S | K | -0.6969 | |
| 100 | A | K | -0.5613 | |
| 101 | C | K | -0.6701 | |
| 102 | S | K | -0.6495 | |
| 103 | D | K | -0.6709 | |
| 104 | A | K | 0.0000 | |
| 105 | Y | K | -0.3347 | |
| 106 | L | K | -0.6986 | |
| 107 | P | K | -1.9124 | |
| 108 | E | K | -2.8274 | |
| 109 | N | K | -3.2505 | |
| 110 | W | K | -2.6796 | |
| 111 | K | K | -3.5000 | |
| 112 | D | K | -3.4548 | |
| 113 | P | K | 0.0000 | |
| 114 | K | K | -2.5667 | |
| 115 | E | K | -2.8635 | |
| 116 | I | K | 0.0000 | |
| 117 | L | K | 0.0000 | |
| 118 | K | K | -2.1743 | |
| 119 | V | K | -1.1747 | |
| 120 | L | K | 0.0000 | |
| 121 | L | K | 0.0000 | |
| 122 | E | K | -2.0404 | |
| 123 | A | K | -1.0063 | |
| 124 | E | K | 0.0000 | |
| 125 | Q | K | 0.0000 | |
| 126 | C | K | -0.9836 | |
| 127 | A | K | -0.9615 | |
| 128 | I | K | 0.0000 | |
| 129 | R | K | -2.3940 | |
| 130 | T | K | -1.5893 | |
| 131 | W | K | 0.0000 | |
| 132 | K | K | 0.0000 | |
| 133 | E | K | -2.8782 | |
| 134 | V | K | 0.0000 | |
| 135 | C | K | 0.0000 | |
| 136 | D | K | -2.3855 | |
| 137 | M | K | -1.5610 | |
| 138 | T | K | 0.0000 | |
| 139 | Y | K | -0.7722 | |
| 140 | G | K | -1.0520 | |
| 141 | K | K | -1.6383 | |
| 142 | D | K | 0.0000 | |
| 143 | P | K | 0.0000 | |
| 144 | R | K | 0.0000 | |
| 145 | T | K | 0.0000 | |
| 146 | Y | K | -0.2941 | |
| 147 | D | K | -0.3666 | |
| 148 | L | K | 0.0000 | |
| 149 | A | K | 0.0000 | |
| 150 | Q | K | 0.0000 | |
| 151 | R | K | -0.5736 | |
| 152 | I | K | 0.0000 | |
| 153 | L | K | 0.0000 | |
| 154 | Q | K | 0.0000 | |
| 155 | E | K | -1.0850 | |
| 156 | E | K | 0.0000 | |
| 157 | I | K | 0.0000 | |
| 158 | E | K | -0.7198 | |
| 159 | H | K | 0.0000 | |
| 160 | E | K | 0.0000 | |
| 161 | A | K | 0.0000 | |
| 162 | W | K | -0.1323 | |
| 163 | F | K | 0.0000 | |
| 164 | L | K | 0.0000 | |
| 165 | E | K | 0.0000 | |
| 166 | L | K | 0.0000 | |
| 167 | L | K | 0.0000 | |
| 168 | Y | K | -0.3835 | |
| 169 | G | K | -0.9417 | |
| 170 | R | K | -0.7358 | |
| 171 | P | K | -0.4497 | |
| 172 | S | K | 0.0000 | |
| 173 | G | K | 0.0000 | |
| 174 | H | K | -1.3882 | |
| 7 | E | L | -2.1652 | |
| 8 | P | L | -1.6919 | |
| 9 | K | L | -2.2344 | |
| 10 | V | L | -1.2214 | |
| 11 | V | L | 0.0000 | |
| 12 | G | L | 0.0000 | |
| 13 | V | L | -1.3987 | |
| 14 | E | L | -2.9186 | |
| 15 | I | L | 0.0000 | |
| 16 | L | L | 0.0000 | |
| 17 | E | L | -3.6489 | |
| 18 | K | L | -3.2063 | |
| 19 | S | L | -2.3043 | |
| 20 | G | L | -2.0922 | |
| 21 | L | L | 0.0000 | |
| 22 | D | L | -2.7465 | |
| 23 | I | L | 0.0000 | |
| 24 | K | L | -3.3188 | |
| 25 | K | L | -3.3002 | |
| 26 | L | L | 0.0000 | |
| 27 | V | L | -2.2532 | |
| 28 | D | L | -2.9996 | |
| 29 | K | L | -2.2974 | |
| 30 | L | L | 0.0000 | |
| 31 | V | L | 0.0000 | |
| 32 | K | L | -1.2409 | |
| 33 | A | L | 0.0000 | |
| 34 | T | L | 0.0000 | |
| 35 | A | L | 0.0000 | |
| 36 | A | L | 0.0000 | |
| 37 | E | L | 0.0000 | |
| 38 | F | L | 0.0000 | |
| 39 | T | L | 0.0000 | |
| 40 | T | L | 0.0088 | |
| 41 | Y | L | 0.0000 | |
| 42 | Y | L | 0.0000 | |
| 43 | Y | L | 0.0000 | |
| 44 | Y | L | 0.0000 | |
| 45 | T | L | 0.0000 | |
| 46 | I | L | 0.0000 | |
| 47 | L | L | 0.0000 | |
| 48 | R | L | 0.0000 | |
| 49 | M | L | 0.0000 | |
| 50 | H | L | -0.6343 | |
| 51 | L | L | 0.0000 | |
| 52 | T | L | -1.0892 | |
| 53 | G | L | -1.1019 | |
| 54 | M | L | -1.3966 | |
| 55 | E | L | -2.9206 | |
| 56 | G | L | 0.0000 | |
| 57 | E | L | -1.4689 | |
| 58 | G | L | -1.7480 | |
| 59 | L | L | 0.0000 | |
| 60 | K | L | 0.0000 | |
| 61 | E | L | -2.4931 | |
| 62 | I | L | -1.3717 | |
| 63 | A | L | 0.0000 | |
| 64 | E | L | -1.4962 | |
| 65 | D | L | -1.8502 | |
| 66 | A | L | 0.0000 | |
| 67 | R | L | 0.0000 | |
| 68 | L | L | 0.1760 | |
| 69 | E | L | -0.2756 | |
| 70 | D | L | 0.0000 | |
| 71 | R | L | 0.3235 | |
| 72 | L | L | 1.1836 | |
| 73 | H | L | 0.0000 | |
| 74 | F | L | 0.0000 | |
| 75 | E | L | 0.0930 | |
| 76 | L | L | 0.3604 | |
| 77 | M | L | 0.0000 | |
| 78 | T | L | 0.0000 | |
| 79 | Q | L | -0.6614 | |
| 80 | R | L | 0.0000 | |
| 81 | I | L | 0.0000 | |
| 82 | Y | L | 0.0000 | |
| 83 | E | L | 0.0000 | |
| 84 | L | L | 0.0000 | |
| 85 | G | L | -0.7200 | |
| 86 | G | L | -0.9659 | |
| 87 | G | L | -0.8532 | |
| 88 | L | L | 0.0000 | |
| 89 | P | L | -1.3405 | |
| 90 | R | L | -2.1450 | |
| 91 | D | L | -1.5557 | |
| 92 | I | L | 0.0000 | |
| 93 | R | L | -2.1560 | |
| 94 | Q | L | -2.2396 | |
| 95 | L | L | 0.0000 | |
| 96 | A | L | 0.0000 | |
| 97 | D | L | -2.1520 | |
| 98 | I | L | -1.0014 | |
| 99 | S | L | -0.7508 | |
| 100 | A | L | -0.5952 | |
| 101 | C | L | -0.6706 | |
| 102 | S | L | -0.5997 | |
| 103 | D | L | -0.6124 | |
| 104 | A | L | 0.0000 | |
| 105 | Y | L | -0.2358 | |
| 106 | L | L | -0.6338 | |
| 107 | P | L | -1.8122 | |
| 108 | E | L | -2.7989 | |
| 109 | N | L | -3.2193 | |
| 110 | W | L | -2.6421 | |
| 111 | K | L | -3.4615 | |
| 112 | D | L | -3.3823 | |
| 113 | P | L | -2.4620 | |
| 114 | K | L | -2.4180 | |
| 115 | E | L | -2.6523 | |
| 116 | I | L | 0.0000 | |
| 117 | L | L | 0.0000 | |
| 118 | K | L | -1.6663 | |
| 119 | V | L | -0.9432 | |
| 120 | L | L | 0.0000 | |
| 121 | L | L | 0.0000 | |
| 122 | E | L | -1.9013 | |
| 123 | A | L | -0.9275 | |
| 124 | E | L | 0.0000 | |
| 125 | Q | L | 0.0000 | |
| 126 | C | L | -0.9572 | |
| 127 | A | L | -0.9153 | |
| 128 | I | L | 0.0000 | |
| 129 | R | L | -2.3472 | |
| 130 | T | L | -1.5029 | |
| 131 | W | L | 0.0000 | |
| 132 | K | L | 0.0000 | |
| 133 | E | L | -2.5645 | |
| 134 | V | L | 0.0000 | |
| 135 | C | L | 0.0000 | |
| 136 | D | L | -2.1572 | |
| 137 | M | L | -1.3858 | |
| 138 | T | L | 0.0000 | |
| 139 | Y | L | -0.4795 | |
| 140 | G | L | -0.8179 | |
| 141 | K | L | -1.4678 | |
| 142 | D | L | 0.0000 | |
| 143 | P | L | 0.0000 | |
| 144 | R | L | 0.0000 | |
| 145 | T | L | 0.0000 | |
| 146 | Y | L | -0.3470 | |
| 147 | D | L | -0.6660 | |
| 148 | L | L | 0.0000 | |
| 149 | A | L | 0.0000 | |
| 150 | Q | L | -0.8940 | |
| 151 | R | L | -1.3377 | |
| 152 | I | L | 0.0000 | |
| 153 | L | L | 0.0000 | |
| 154 | Q | L | -0.9003 | |
| 155 | E | L | -1.0263 | |
| 156 | E | L | 0.0000 | |
| 157 | I | L | 0.0000 | |
| 158 | E | L | -0.7856 | |
| 159 | H | L | 0.0000 | |
| 160 | E | L | 0.0000 | |
| 161 | A | L | 0.0000 | |
| 162 | W | L | -0.1658 | |
| 163 | F | L | 0.0000 | |
| 164 | L | L | 0.0000 | |
| 165 | E | L | 0.0000 | |
| 166 | L | L | 0.0000 | |
| 167 | L | L | 0.0000 | |
| 168 | Y | L | -0.2116 | |
| 169 | G | L | -0.8805 | |
| 170 | R | L | -0.7046 | |
| 171 | P | L | -0.4452 | |
| 172 | S | L | 0.0000 | |
| 173 | G | L | -0.7018 | |
| 174 | H | L | -1.4315 |
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 | -0.6874 | 1.6799 | View | CSV | PDB |
| 4.5 | -0.7581 | 1.6411 | View | CSV | PDB |
| 5.0 | -0.8478 | 1.5797 | View | CSV | PDB |
| 5.5 | -0.9417 | 1.5047 | View | CSV | PDB |
| 6.0 | -1.0232 | 1.4281 | View | CSV | PDB |
| 6.5 | -1.0778 | 1.3622 | View | CSV | PDB |
| 7.0 | -1.1009 | 1.3173 | View | CSV | PDB |
| 7.5 | -1.0998 | 1.2946 | View | CSV | PDB |
| 8.0 | -1.0845 | 1.2856 | View | CSV | PDB |
| 8.5 | -1.0594 | 1.2826 | View | CSV | PDB |
| 9.0 | -1.024 | 1.4823 | 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