FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: 7GN5K
Calculation Name: 2D4Y-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D4Y
Chain ID: A
UniProt ID: P0A1J5
Base Structure: X-ray
Registration Date: 2023-03-13
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 429 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6684637.499661 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6523674.296878 |
| FMO2-HF: Total energy | -160963.202783 |
| FMO2-MP2: Total energy | -161438.203955 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)
Summations of interaction energy for
fragment #1(A:67:ASP)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 25.433 | 23.707 | 12.266 | -5.166 | -5.372 | 0.016 |
Interaction energy analysis for fragmet #1(A:67:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 69 | PHE | 0 | -0.019 | -0.018 | 3.479 | -8.521 | -6.459 | 0.020 | -0.923 | -1.159 | 0.005 |
| 4 | A | 70 | ILE | 0 | 0.002 | 0.034 | 2.004 | -4.006 | -9.119 | 12.244 | -3.776 | -3.356 | 0.009 |
| 5 | A | 71 | THR | 0 | 0.081 | 0.048 | 3.593 | -10.007 | -9.054 | 0.004 | -0.431 | -0.525 | 0.002 |
| 6 | A | 72 | ASN | 0 | -0.032 | -0.010 | 6.017 | -6.660 | -6.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 73 | GLN | 0 | 0.037 | 0.008 | 7.720 | -2.358 | -2.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 74 | LEU | 0 | -0.057 | -0.014 | 8.152 | -3.473 | -3.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 75 | ARG | 1 | 0.890 | 0.939 | 9.439 | -32.226 | -32.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 76 | GLY | 0 | 0.015 | 0.010 | 11.916 | -2.229 | -2.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 77 | ALA | 0 | 0.040 | 0.016 | 12.915 | -1.635 | -1.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 78 | GLN | 0 | -0.019 | -0.024 | 12.699 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 79 | ASN | 0 | -0.014 | 0.002 | 15.912 | -1.764 | -1.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 80 | GLN | 0 | 0.026 | 0.005 | 17.046 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 81 | SER | 0 | -0.030 | -0.034 | 18.341 | -1.309 | -1.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 82 | SER | 0 | 0.015 | 0.011 | 19.500 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 83 | GLY | 0 | 0.015 | 0.028 | 21.861 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 84 | LEU | 0 | -0.047 | -0.038 | 22.197 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 85 | THR | 0 | 0.003 | -0.001 | 22.993 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 86 | THR | 0 | 0.005 | 0.008 | 25.557 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 87 | ARG | 1 | 0.827 | 0.875 | 27.835 | -10.456 | -10.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 88 | TYR | 0 | -0.026 | -0.006 | 28.531 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 89 | GLU | -1 | -0.925 | -0.968 | 28.420 | 11.040 | 11.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 90 | GLN | 0 | -0.035 | -0.016 | 31.512 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 91 | MET | 0 | 0.028 | 0.011 | 33.392 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 92 | SER | 0 | -0.043 | -0.010 | 33.940 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 93 | LYS | 1 | 0.929 | 0.966 | 34.991 | -9.295 | -9.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 94 | ILE | 0 | -0.013 | 0.008 | 38.221 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 95 | ASP | -1 | -0.867 | -0.954 | 38.281 | 7.981 | 7.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 96 | ASN | 0 | -0.024 | -0.020 | 38.156 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 97 | LEU | 0 | -0.062 | -0.011 | 41.609 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 98 | LEU | 0 | -0.008 | -0.017 | 43.491 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 99 | ALA | 0 | -0.038 | 0.001 | 43.102 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 100 | ASP | -1 | -0.857 | -0.921 | 45.144 | 6.507 | 6.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 101 | LYS | 1 | 0.974 | 0.956 | 47.611 | -6.756 | -6.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 102 | SER | 0 | -0.138 | -0.050 | 50.880 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 103 | SER | 0 | 0.055 | 0.013 | 50.593 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 104 | SER | 0 | 0.004 | 0.026 | 50.825 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 105 | LEU | 0 | 0.076 | 0.030 | 51.277 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 106 | SER | 0 | 0.004 | 0.007 | 52.950 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 107 | GLY | 0 | -0.009 | 0.004 | 54.682 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 108 | SER | 0 | -0.008 | -0.008 | 56.203 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 109 | LEU | 0 | 0.021 | 0.008 | 55.683 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 110 | GLN | 0 | 0.041 | 0.056 | 58.646 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 111 | SER | 0 | 0.025 | -0.002 | 60.420 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 112 | PHE | 0 | -0.032 | -0.004 | 61.881 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 113 | PHE | 0 | 0.032 | -0.003 | 61.433 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 114 | THR | 0 | -0.052 | -0.038 | 63.804 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 115 | SER | 0 | -0.071 | -0.036 | 66.251 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 116 | LEU | 0 | 0.065 | 0.030 | 67.531 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 117 | GLN | 0 | 0.031 | 0.003 | 68.363 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 118 | THR | 0 | -0.081 | -0.050 | 70.337 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 119 | LEU | 0 | -0.006 | -0.005 | 72.111 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 120 | VAL | 0 | -0.019 | -0.024 | 71.826 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 121 | SER | 0 | -0.054 | -0.004 | 74.837 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 122 | ASN | 0 | -0.001 | -0.003 | 77.029 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 123 | ALA | 0 | 0.029 | 0.024 | 77.619 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 124 | GLU | -1 | -0.921 | -0.969 | 78.666 | 3.847 | 3.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 125 | ASP | -1 | -0.901 | -0.952 | 78.142 | 4.150 | 4.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 126 | PRO | 0 | 0.066 | 0.028 | 77.785 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 127 | ALA | 0 | -0.015 | 0.009 | 76.548 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 128 | ALA | 0 | -0.007 | -0.002 | 73.990 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 129 | ARG | 1 | 0.790 | 0.898 | 73.003 | -4.117 | -4.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 130 | GLN | 0 | 0.039 | 0.006 | 71.700 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 131 | ALA | 0 | -0.025 | -0.017 | 70.040 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 132 | LEU | 0 | -0.043 | -0.012 | 67.668 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 133 | ILE | 0 | 0.027 | 0.026 | 67.538 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 134 | GLY | 0 | 0.045 | 0.038 | 66.917 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 135 | LYS | 1 | 0.870 | 0.927 | 63.619 | -4.926 | -4.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 136 | ALA | 0 | 0.001 | 0.008 | 62.818 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 137 | GLU | -1 | -0.915 | -0.972 | 62.581 | 5.010 | 5.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 138 | GLY | 0 | -0.033 | -0.012 | 60.467 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 139 | LEU | 0 | 0.006 | 0.009 | 57.455 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 140 | VAL | 0 | 0.001 | 0.001 | 57.416 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 141 | ASN | 0 | 0.013 | -0.006 | 57.056 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 142 | GLN | 0 | -0.008 | 0.009 | 52.138 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 143 | PHE | 0 | 0.022 | -0.018 | 52.900 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 144 | LYS | 1 | 0.905 | 0.956 | 52.170 | -5.475 | -5.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 145 | THR | 0 | -0.020 | 0.008 | 50.472 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 146 | THR | 0 | -0.016 | -0.015 | 47.546 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 147 | ASP | -1 | -0.868 | -0.942 | 47.343 | 6.807 | 6.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 148 | GLN | 0 | -0.011 | -0.001 | 47.437 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 149 | TYR | 0 | 0.043 | 0.035 | 40.900 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 150 | LEU | 0 | -0.005 | -0.012 | 42.662 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 151 | ARG | 1 | 0.820 | 0.897 | 42.856 | -6.385 | -6.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 152 | ASP | -1 | -0.883 | -0.939 | 43.253 | 7.216 | 7.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 153 | GLN | 0 | -0.044 | -0.042 | 36.546 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 154 | ASP | -1 | -0.898 | -0.955 | 38.576 | 8.183 | 8.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 155 | LYS | 1 | 0.941 | 0.980 | 39.321 | -7.294 | -7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 156 | GLN | 0 | -0.035 | -0.031 | 36.614 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 157 | VAL | 0 | 0.025 | 0.020 | 34.275 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 158 | ASN | 0 | 0.050 | 0.013 | 34.628 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 159 | ILE | 0 | -0.028 | -0.006 | 35.359 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 160 | ALA | 0 | 0.005 | -0.002 | 31.317 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 161 | ILE | 0 | -0.008 | 0.011 | 30.897 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 162 | GLY | 0 | 0.034 | 0.014 | 31.217 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 163 | SER | 0 | -0.037 | -0.025 | 30.683 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 164 | SER | 0 | 0.000 | -0.010 | 27.212 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 165 | VAL | 0 | -0.010 | 0.005 | 26.912 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 166 | ALA | 0 | -0.016 | -0.005 | 28.165 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 167 | GLN | 0 | 0.004 | 0.000 | 23.643 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 168 | ILE | 0 | 0.036 | 0.011 | 23.416 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 169 | ASN | 0 | 0.002 | 0.008 | 23.911 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 170 | ASN | 0 | -0.016 | -0.021 | 25.072 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 171 | TYR | 0 | 0.047 | 0.018 | 20.194 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 172 | ALA | 0 | 0.007 | 0.009 | 21.033 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 173 | LYS | 1 | 0.924 | 0.955 | 22.383 | -10.516 | -10.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 174 | GLN | 0 | -0.036 | -0.011 | 20.713 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 175 | ILE | 0 | 0.014 | 0.001 | 16.904 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 176 | ALA | 0 | -0.010 | 0.018 | 19.066 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 177 | ASN | 0 | 0.029 | -0.001 | 21.671 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 178 | LEU | 0 | 0.013 | 0.012 | 16.487 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 179 | ASN | 0 | -0.023 | -0.020 | 16.968 | 1.501 | 1.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 180 | ASP | -1 | -0.811 | -0.875 | 18.907 | 12.491 | 12.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 181 | GLN | 0 | -0.041 | -0.030 | 20.316 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 182 | ILE | 0 | 0.012 | -0.002 | 14.678 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 183 | SER | 0 | -0.030 | -0.013 | 18.419 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 184 | ARG | 1 | 0.808 | 0.910 | 20.379 | -12.480 | -12.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 185 | MET | 0 | -0.066 | -0.011 | 19.152 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 186 | THR | 0 | -0.043 | -0.008 | 17.310 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 195 | ASN | 0 | 0.015 | -0.020 | 11.713 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 196 | ASP | -1 | -0.876 | -0.930 | 11.743 | 20.718 | 20.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 197 | LEU | 0 | 0.007 | 0.010 | 14.066 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 198 | LEU | 0 | -0.022 | -0.021 | 9.945 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 199 | ASP | -1 | -0.843 | -0.908 | 9.128 | 33.081 | 33.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 200 | GLN | 0 | -0.010 | -0.028 | 10.990 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 201 | ARG | 1 | 0.903 | 0.955 | 11.818 | -23.386 | -23.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 202 | ASP | -1 | -0.798 | -0.903 | 8.031 | 33.076 | 33.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 203 | GLN | 0 | 0.001 | -0.005 | 10.871 | 1.110 | 1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 204 | LEU | 0 | -0.034 | -0.018 | 12.844 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 205 | VAL | 0 | 0.018 | 0.006 | 12.673 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 206 | SER | 0 | -0.023 | -0.018 | 10.786 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 207 | GLU | -1 | -0.847 | -0.886 | 13.696 | 17.480 | 17.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 208 | LEU | 0 | 0.007 | 0.017 | 17.152 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 209 | ASN | 0 | 0.018 | 0.004 | 15.041 | -1.386 | -1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 210 | LYS | 1 | 0.801 | 0.887 | 15.601 | -19.228 | -19.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 211 | ILE | 0 | -0.037 | -0.001 | 18.875 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 212 | VAL | 0 | 0.005 | -0.009 | 21.271 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 213 | GLY | 0 | 0.002 | 0.003 | 19.216 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 214 | VAL | 0 | -0.056 | -0.034 | 16.650 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 215 | GLU | -1 | -0.942 | -0.970 | 15.854 | 17.431 | 17.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 216 | VAL | 0 | 0.001 | -0.013 | 11.873 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 217 | SER | 0 | -0.022 | 0.001 | 14.168 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 218 | VAL | 0 | 0.001 | -0.010 | 11.388 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 219 | GLN | 0 | -0.047 | -0.028 | 14.716 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 220 | ASP | -1 | -0.918 | -0.953 | 16.550 | 15.488 | 15.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 221 | GLY | 0 | 0.010 | 0.003 | 17.463 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 222 | GLY | 0 | -0.021 | -0.013 | 14.352 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 223 | THR | 0 | -0.016 | 0.002 | 14.663 | 1.124 | 1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 224 | TYR | 0 | -0.057 | -0.037 | 9.428 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 225 | ASN | 0 | 0.054 | 0.027 | 16.080 | -1.229 | -1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 226 | LEU | 0 | -0.022 | -0.010 | 15.302 | 1.121 | 1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 227 | THR | 0 | -0.011 | -0.014 | 18.702 | -1.123 | -1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 228 | MET | 0 | 0.015 | 0.033 | 20.409 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 229 | ALA | 0 | 0.092 | 0.037 | 22.896 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 230 | ASN | 0 | -0.065 | -0.029 | 23.792 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 231 | GLY | 0 | 0.044 | 0.021 | 25.005 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 232 | TYR | 0 | -0.030 | -0.022 | 25.971 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 233 | THR | 0 | -0.008 | -0.013 | 22.671 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 234 | LEU | 0 | 0.037 | 0.016 | 22.066 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 235 | VAL | 0 | -0.006 | 0.004 | 19.288 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 236 | GLN | 0 | 0.065 | 0.040 | 21.148 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 237 | GLY | 0 | 0.042 | 0.016 | 20.381 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 238 | SER | 0 | -0.024 | -0.032 | 21.411 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 239 | THR | 0 | -0.053 | -0.011 | 23.827 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 240 | ALA | 0 | 0.012 | 0.016 | 24.212 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 241 | ARG | 1 | 0.851 | 0.927 | 25.460 | -12.034 | -12.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 242 | GLN | 0 | -0.049 | -0.038 | 26.720 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 243 | LEU | 0 | 0.031 | 0.017 | 26.439 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 244 | ALA | 0 | 0.023 | 0.015 | 30.202 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 245 | ALA | 0 | -0.002 | 0.010 | 33.442 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 246 | VAL | 0 | -0.015 | -0.012 | 34.821 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 247 | PRO | 0 | 0.008 | -0.004 | 38.217 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 248 | SER | 0 | -0.011 | -0.017 | 39.536 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 249 | SER | 0 | -0.020 | -0.019 | 40.642 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 250 | ALA | 0 | -0.046 | -0.028 | 42.516 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 251 | ASP | -1 | -0.774 | -0.860 | 42.961 | 7.085 | 7.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 252 | PRO | 0 | 0.065 | 0.047 | 43.303 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 253 | THR | 0 | -0.131 | -0.082 | 44.707 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 254 | ARG | 1 | 0.786 | 0.865 | 38.688 | -7.939 | -7.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 255 | THR | 0 | -0.026 | 0.006 | 35.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 256 | THR | 0 | 0.016 | 0.002 | 35.038 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 257 | VAL | 0 | 0.008 | 0.000 | 29.666 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 258 | ALA | 0 | 0.002 | 0.014 | 33.102 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 259 | TYR | 0 | 0.015 | -0.009 | 30.353 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 260 | VAL | 0 | -0.020 | -0.018 | 31.673 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 261 | ASP | -1 | -0.864 | -0.913 | 33.047 | 8.917 | 8.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 262 | GLU | -1 | -0.923 | -0.973 | 34.257 | 9.109 | 9.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 263 | ALA | 0 | -0.089 | -0.036 | 36.960 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 264 | ALA | 0 | -0.056 | -0.039 | 39.326 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 265 | GLY | 0 | 0.012 | 0.023 | 38.928 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 266 | ASN | 0 | -0.037 | -0.033 | 36.523 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 267 | ILE | 0 | 0.025 | 0.022 | 35.096 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 268 | GLU | -1 | -0.832 | -0.928 | 34.821 | 8.616 | 8.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 269 | ILE | 0 | -0.047 | -0.022 | 29.388 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 270 | PRO | 0 | 0.009 | -0.007 | 32.817 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 271 | GLU | -1 | -0.764 | -0.900 | 32.046 | 9.412 | 9.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 272 | LYS | 1 | 0.923 | 0.976 | 30.521 | -8.733 | -8.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 273 | LEU | 0 | -0.050 | -0.035 | 28.151 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 274 | LEU | 0 | -0.003 | -0.001 | 26.874 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 275 | ASN | 0 | -0.022 | -0.003 | 26.973 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 276 | THR | 0 | -0.006 | -0.002 | 21.431 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 277 | GLY | 0 | 0.059 | 0.037 | 21.660 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 278 | SER | 0 | 0.013 | -0.003 | 22.495 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 279 | LEU | 0 | -0.001 | 0.005 | 24.896 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 280 | GLY | 0 | 0.062 | 0.027 | 25.872 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 281 | GLY | 0 | -0.020 | -0.013 | 26.545 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 282 | LEU | 0 | -0.063 | -0.037 | 28.016 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 283 | LEU | 0 | -0.017 | -0.004 | 29.865 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 284 | THR | 0 | 0.007 | 0.006 | 29.215 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 285 | PHE | 0 | -0.013 | -0.001 | 31.907 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 286 | ARG | 1 | 0.843 | 0.936 | 33.644 | -9.123 | -9.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 287 | SER | 0 | 0.027 | 0.009 | 35.444 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 288 | GLN | 0 | -0.010 | 0.006 | 33.978 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 289 | ASP | -1 | -0.781 | -0.859 | 34.166 | 9.241 | 9.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 290 | LEU | 0 | -0.006 | 0.013 | 37.600 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 291 | ASP | -1 | -0.759 | -0.858 | 39.591 | 7.715 | 7.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 292 | GLN | 0 | -0.015 | -0.005 | 40.844 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 293 | THR | 0 | -0.014 | -0.026 | 40.848 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 294 | ARG | 1 | 0.951 | 0.977 | 43.430 | -7.446 | -7.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 295 | ASN | 0 | 0.011 | 0.009 | 45.346 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 296 | THR | 0 | -0.018 | -0.021 | 45.447 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 297 | LEU | 0 | -0.030 | -0.007 | 47.651 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 298 | GLY | 0 | 0.045 | 0.018 | 49.523 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 299 | GLN | 0 | -0.045 | -0.037 | 50.895 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 300 | LEU | 0 | -0.028 | -0.002 | 52.139 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 301 | ALA | 0 | 0.021 | 0.008 | 53.837 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 302 | LEU | 0 | 0.021 | 0.004 | 55.437 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 303 | ALA | 0 | -0.002 | -0.004 | 56.629 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 304 | PHE | 0 | -0.051 | -0.023 | 58.064 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 305 | ALA | 0 | 0.010 | 0.001 | 59.705 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 306 | ASP | -1 | -0.850 | -0.941 | 61.301 | 5.171 | 5.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 307 | ALA | 0 | -0.042 | -0.010 | 62.609 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 308 | PHE | 0 | 0.034 | 0.007 | 63.999 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 309 | ASN | 0 | 0.026 | 0.010 | 65.382 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 310 | ALA | 0 | -0.025 | -0.015 | 66.933 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 311 | GLN | 0 | -0.055 | -0.032 | 68.472 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 312 | HIS | 0 | 0.013 | 0.013 | 69.909 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 313 | THR | 0 | -0.056 | -0.018 | 71.217 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 314 | LYS | 1 | 0.852 | 0.922 | 70.907 | -4.610 | -4.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 315 | GLY | 0 | 0.031 | 0.023 | 75.585 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 316 | TYR | 0 | -0.063 | -0.041 | 77.061 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 317 | ASP | -1 | -0.824 | -0.909 | 78.063 | 4.095 | 4.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 318 | ALA | 0 | -0.003 | 0.004 | 79.395 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 319 | ASP | -1 | -0.972 | -0.980 | 81.769 | 3.898 | 3.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 320 | GLY | 0 | -0.078 | -0.041 | 83.059 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 321 | ASN | 0 | 0.001 | 0.009 | 81.371 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 322 | LYS | 1 | 0.920 | 0.971 | 77.643 | -4.115 | -4.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 323 | GLY | 0 | 0.047 | 0.033 | 75.549 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 324 | LYS | 1 | 0.948 | 0.966 | 73.236 | -4.262 | -4.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 325 | ASP | -1 | -0.887 | -0.944 | 68.134 | 4.772 | 4.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 326 | PHE | 0 | 0.058 | 0.013 | 66.856 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 327 | PHE | 0 | -0.020 | -0.023 | 62.910 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 328 | SER | 0 | -0.019 | 0.009 | 62.917 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 329 | ILE | 0 | -0.015 | -0.008 | 57.077 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 330 | GLY | 0 | 0.025 | 0.021 | 57.026 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 331 | SER | 0 | -0.056 | -0.043 | 57.871 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 332 | PRO | 0 | -0.017 | -0.009 | 54.767 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 333 | VAL | 0 | -0.004 | 0.016 | 51.360 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 334 | VAL | 0 | -0.028 | -0.026 | 52.109 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 335 | TYR | 0 | 0.002 | 0.009 | 48.703 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 336 | SER | 0 | 0.023 | -0.003 | 50.157 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 337 | ASN | 0 | 0.005 | 0.004 | 44.066 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 338 | SER | 0 | -0.039 | -0.023 | 44.948 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 339 | ASN | 0 | 0.002 | -0.013 | 42.707 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 340 | ASN | 0 | 0.004 | 0.020 | 47.085 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 341 | ALA | 0 | -0.019 | 0.007 | 50.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 342 | ASP | -1 | -0.789 | -0.862 | 53.226 | 5.565 | 5.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 343 | LYS | 1 | 0.880 | 0.931 | 48.883 | -6.473 | -6.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 344 | THR | 0 | -0.080 | -0.071 | 54.286 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 345 | VAL | 0 | 0.014 | 0.030 | 56.222 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 346 | SER | 0 | -0.019 | -0.013 | 55.732 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 347 | LEU | 0 | -0.021 | 0.001 | 54.161 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 348 | THR | 0 | -0.019 | -0.009 | 57.033 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 349 | ALA | 0 | 0.034 | 0.016 | 56.633 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 350 | LYS | 1 | 0.947 | 0.977 | 58.586 | -4.945 | -4.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 351 | VAL | 0 | 0.070 | 0.030 | 58.084 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 352 | VAL | 0 | -0.107 | -0.063 | 60.696 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 353 | ASP | -1 | -0.836 | -0.913 | 61.445 | 5.120 | 5.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 354 | SER | 0 | 0.032 | 0.014 | 59.358 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 355 | THR | 0 | -0.058 | -0.021 | 58.188 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 356 | LYS | 1 | 0.913 | 0.944 | 57.118 | -5.191 | -5.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 357 | VAL | 0 | -0.008 | 0.017 | 53.960 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 358 | GLN | 0 | 0.001 | -0.001 | 50.128 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 359 | ALA | 0 | -0.013 | 0.011 | 47.545 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 360 | THR | 0 | -0.012 | -0.031 | 46.013 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 361 | ASP | -1 | -0.867 | -0.921 | 45.335 | 6.871 | 6.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 362 | TYR | 0 | -0.054 | -0.091 | 46.925 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 363 | LYS | 1 | 0.940 | 0.981 | 43.235 | -7.261 | -7.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 364 | ILE | 0 | -0.020 | -0.011 | 46.921 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 365 | VAL | 0 | -0.016 | -0.031 | 46.795 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 366 | PHE | 0 | -0.010 | 0.023 | 50.184 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 367 | ASP | -1 | -0.783 | -0.886 | 51.664 | 6.028 | 6.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 368 | GLY | 0 | -0.029 | -0.041 | 52.736 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 369 | THR | 0 | -0.052 | -0.011 | 55.991 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 370 | ASP | -1 | -0.918 | -0.972 | 55.488 | 5.458 | 5.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 371 | TRP | 0 | -0.005 | -0.014 | 54.055 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 372 | GLN | 0 | 0.007 | 0.017 | 49.637 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 373 | VAL | 0 | 0.012 | 0.019 | 49.785 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 374 | THR | 0 | -0.031 | -0.020 | 43.364 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 375 | ARG | 1 | 0.827 | 0.895 | 46.195 | -6.417 | -6.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 376 | THR | 0 | -0.021 | -0.024 | 42.006 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 377 | ALA | 0 | 0.018 | 0.018 | 41.360 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 378 | ASP | -1 | -0.819 | -0.888 | 41.540 | 7.152 | 7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 379 | ASN | 0 | -0.071 | -0.033 | 38.537 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 380 | THR | 0 | -0.054 | -0.036 | 42.252 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 381 | THR | 0 | -0.021 | -0.021 | 44.840 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 382 | PHE | 0 | -0.050 | -0.024 | 47.573 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 383 | THR | 0 | 0.005 | -0.010 | 51.161 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 384 | ALA | 0 | -0.031 | -0.014 | 53.881 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 385 | THR | 0 | 0.030 | 0.024 | 56.246 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 386 | LYS | 1 | 0.917 | 0.954 | 59.877 | -5.245 | -5.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 387 | ASP | -1 | -0.765 | -0.880 | 62.487 | 4.890 | 4.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 388 | ALA | 0 | 0.010 | -0.002 | 65.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 389 | ASP | -1 | -0.966 | -0.971 | 67.523 | 4.605 | 4.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 390 | GLY | 0 | -0.073 | -0.038 | 64.939 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 391 | LYS | 1 | 0.844 | 0.915 | 62.422 | -4.864 | -4.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 392 | LEU | 0 | 0.010 | 0.008 | 55.982 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 393 | GLU | -1 | -0.892 | -0.947 | 59.560 | 5.102 | 5.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 394 | ILE | 0 | -0.016 | -0.014 | 53.176 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 395 | ASP | -1 | -0.726 | -0.772 | 52.233 | 6.117 | 6.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 396 | GLY | 0 | 0.039 | 0.013 | 55.873 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 397 | LEU | 0 | -0.030 | -0.014 | 54.437 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 398 | LYS | 1 | 0.868 | 0.943 | 59.002 | -5.033 | -5.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 399 | VAL | 0 | 0.007 | -0.013 | 55.957 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 400 | THR | 0 | -0.034 | -0.016 | 59.286 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 401 | VAL | 0 | 0.032 | 0.001 | 57.677 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 402 | GLY | 0 | -0.001 | 0.018 | 60.180 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 403 | THR | 0 | -0.049 | -0.040 | 62.696 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 404 | GLY | 0 | 0.073 | 0.025 | 60.580 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 405 | ALA | 0 | -0.046 | -0.002 | 56.674 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 406 | GLN | 0 | 0.044 | 0.022 | 54.497 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 407 | LYS | 1 | 0.898 | 0.940 | 50.380 | -6.201 | -6.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 408 | ASN | 0 | -0.092 | -0.060 | 48.161 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 409 | ASP | -1 | -0.779 | -0.859 | 48.852 | 6.252 | 6.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 410 | SER | 0 | -0.049 | -0.058 | 46.923 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 411 | PHE | 0 | -0.023 | -0.013 | 49.146 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 412 | LEU | 0 | -0.017 | -0.006 | 44.877 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 413 | LEU | 0 | -0.017 | 0.000 | 48.454 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 414 | LYS | 1 | 0.904 | 0.940 | 45.361 | -6.996 | -6.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 415 | PRO | 0 | -0.016 | -0.005 | 50.002 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 416 | VAL | 0 | 0.069 | 0.017 | 50.046 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 417 | SER | 0 | 0.010 | 0.024 | 48.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 418 | ASN | 0 | 0.031 | 0.005 | 49.958 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 419 | ALA | 0 | 0.003 | 0.024 | 53.009 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 420 | ILE | 0 | 0.050 | 0.010 | 51.382 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 421 | VAL | 0 | -0.037 | -0.004 | 52.764 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 422 | ASP | -1 | -0.908 | -0.954 | 54.710 | 5.616 | 5.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 423 | MET | 0 | -0.074 | -0.006 | 57.739 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 424 | ASN | 0 | -0.048 | -0.054 | 59.467 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 425 | VAL | 0 | 0.036 | 0.027 | 62.559 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 426 | LYS | 1 | 0.869 | 0.930 | 65.579 | -4.841 | -4.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 427 | VAL | 0 | 0.001 | 0.020 | 68.629 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 428 | THR | 0 | -0.009 | -0.008 | 70.275 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 429 | ASN | 0 | 0.043 | 0.022 | 72.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 430 | GLU | -1 | -0.832 | -0.936 | 74.817 | 4.167 | 4.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 431 | ALA | 0 | 0.073 | 0.032 | 75.778 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 432 | GLU | -1 | -0.949 | -0.998 | 75.767 | 4.258 | 4.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 433 | ILE | 0 | -0.065 | -0.024 | 71.913 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 434 | ALA | 0 | 0.006 | -0.006 | 74.468 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 435 | MET | 0 | -0.030 | 0.006 | 73.919 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 436 | ALA | 0 | 0.017 | 0.035 | 76.644 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 437 | SER | 0 | -0.038 | -0.041 | 78.925 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 438 | GLU | -1 | -0.982 | -0.985 | 79.959 | 3.850 | 3.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 439 | SER | 0 | -0.039 | -0.028 | 83.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 440 | LYS | 1 | 0.952 | 0.978 | 84.832 | -3.823 | -3.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 441 | LEU | 0 | -0.063 | -0.015 | 86.468 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 450 | SER | 0 | -0.003 | -0.003 | 82.017 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 451 | ASP | -1 | -0.807 | -0.916 | 81.281 | 4.025 | 4.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 452 | ASN | 0 | -0.005 | -0.024 | 77.299 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 453 | ARG | 1 | 0.981 | 0.987 | 76.528 | -3.911 | -3.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 454 | ASN | 0 | -0.024 | -0.003 | 73.506 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 455 | GLY | 0 | 0.063 | 0.010 | 73.043 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 456 | GLN | 0 | -0.076 | -0.046 | 71.166 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 457 | ALA | 0 | 0.009 | 0.013 | 71.142 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 458 | LEU | 0 | -0.050 | -0.025 | 68.754 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 459 | LEU | 0 | -0.007 | -0.003 | 66.539 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 460 | ASP | -1 | -0.844 | -0.916 | 66.570 | 4.693 | 4.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 461 | LEU | 0 | -0.081 | -0.033 | 64.133 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 462 | GLN | 0 | -0.067 | -0.033 | 61.455 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 463 | ASN | 0 | -0.043 | -0.024 | 61.211 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 464 | SER | 0 | -0.003 | 0.020 | 62.547 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 465 | ASN | 0 | -0.010 | -0.009 | 58.444 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 466 | VAL | 0 | 0.012 | -0.003 | 59.507 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 467 | VAL | 0 | 0.017 | 0.011 | 53.347 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 468 | GLY | 0 | -0.020 | -0.017 | 53.987 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 469 | GLY | 0 | -0.009 | 0.009 | 55.018 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 470 | ASN | 0 | -0.045 | -0.040 | 52.264 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 471 | LYS | 1 | 0.967 | 0.997 | 49.450 | -6.315 | -6.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 472 | THR | 0 | 0.076 | 0.058 | 55.455 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 473 | PHE | 0 | 0.032 | 0.000 | 55.494 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 474 | ASN | 0 | 0.011 | 0.000 | 54.642 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 475 | ASP | -1 | -0.826 | -0.908 | 53.120 | 5.936 | 5.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 476 | ALA | 0 | -0.056 | -0.010 | 51.191 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 477 | TYR | 0 | 0.032 | 0.008 | 48.672 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 478 | ALA | 0 | 0.012 | 0.009 | 48.741 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 479 | THR | 0 | -0.013 | -0.034 | 46.308 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 480 | LEU | 0 | 0.007 | 0.027 | 44.095 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 481 | VAL | 0 | 0.007 | 0.000 | 43.937 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 482 | SER | 0 | -0.028 | -0.011 | 43.216 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 483 | ASP | -1 | -0.927 | -0.966 | 41.338 | 7.613 | 7.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 484 | VAL | 0 | -0.043 | -0.028 | 39.269 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 485 | GLY | 0 | 0.065 | 0.041 | 38.325 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 486 | ASN | 0 | -0.022 | -0.024 | 37.819 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 487 | LYS | 1 | 0.837 | 0.924 | 34.409 | -8.436 | -8.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 488 | THR | 0 | 0.030 | 0.006 | 33.657 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 489 | SER | 0 | -0.029 | -0.017 | 33.009 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 490 | THR | 0 | 0.029 | 0.010 | 30.734 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 491 | LEU | 0 | -0.014 | -0.011 | 28.715 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 492 | LYS | 1 | 0.988 | 1.011 | 28.142 | -9.601 | -9.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 493 | THR | 0 | -0.013 | 0.018 | 27.643 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 494 | SER | 0 | 0.016 | 0.003 | 25.121 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 495 | SER | 0 | -0.033 | -0.007 | 23.573 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 496 | THR | 0 | -0.015 | -0.023 | 23.053 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 497 | THR | 0 | -0.021 | -0.017 | 21.121 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 498 | GLN | 0 | 0.003 | 0.001 | 17.121 | 1.754 | 1.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 499 | ALA | 0 | 0.032 | 0.012 | 18.124 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 500 | ASN | 0 | -0.053 | -0.035 | 18.298 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 501 | VAL | 0 | 0.034 | 0.031 | 14.386 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 502 | VAL | 0 | 0.016 | 0.011 | 13.789 | 1.667 | 1.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 503 | LYS | 1 | 0.946 | 0.973 | 13.288 | -14.125 | -14.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 504 | GLN | 0 | -0.084 | -0.048 | 13.804 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 505 | LEU | 0 | 0.023 | 0.009 | 9.383 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 506 | TYR | 0 | 0.045 | 0.027 | 8.757 | 2.987 | 2.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 507 | LYS | 1 | 0.934 | 0.968 | 9.151 | -17.998 | -17.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 508 | GLN | 0 | -0.037 | -0.035 | 8.264 | 2.356 | 2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 509 | GLN | 0 | 0.017 | 0.023 | 4.363 | 3.959 | 4.170 | -0.001 | -0.035 | -0.174 | 0.000 |
| 428 | A | 510 | GLN | 0 | -0.068 | -0.026 | 4.976 | 4.038 | 4.199 | -0.001 | -0.001 | -0.158 | 0.000 |
| 429 | A | 511 | SER | 0 | -0.024 | 0.003 | 5.795 | -2.878 | -2.878 | 0.000 | 0.000 | 0.000 | 0.000 |