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: M2NLZ
Calculation Name: 4ACR-D-Xray549
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
Ligand 3-letter code: NAG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4ACR
Chain ID: D
UniProt ID: P35052
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 440 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7138440.985599 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6960204.013826 |
| FMO2-HF: Total energy | -178236.971773 |
| FMO2-MP2: Total energy | -178746.462182 |
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(D:29:SER)
Summations of interaction energy for
fragment #1(D:29:SER)
| 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. |
| -74.753 | -72.136 | -0.01 | -1.183 | -1.424 | -0.006 |
Interaction energy analysis for fragmet #1(D:29:SER)
| 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 | D | 31 | SER | 0 | 0.029 | 0.037 | 3.571 | 9.552 | 12.008 | -0.009 | -1.175 | -1.272 | -0.006 |
| 25 | D | 53 | GLU | -1 | -0.889 | -0.961 | 4.657 | -46.154 | -45.993 | -0.001 | -0.008 | -0.152 | 0.000 |
| 4 | D | 32 | CYS | 0 | -0.022 | -0.004 | 5.671 | -2.337 | -2.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | D | 33 | GLY | 0 | -0.010 | 0.001 | 8.236 | 3.361 | 3.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | D | 34 | GLU | -1 | -0.882 | -0.949 | 8.347 | -27.383 | -27.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | D | 35 | VAL | 0 | 0.035 | 0.011 | 9.747 | 2.259 | 2.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | D | 36 | ARG | 1 | 0.911 | 0.968 | 11.891 | 22.042 | 22.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | D | 37 | GLN | 0 | -0.012 | -0.003 | 13.346 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | D | 38 | ILE | 0 | 0.001 | -0.004 | 13.664 | 1.461 | 1.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | D | 39 | TYR | 0 | -0.018 | -0.020 | 16.061 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | D | 40 | GLY | 0 | 0.049 | 0.015 | 17.720 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | D | 41 | ALA | 0 | -0.057 | -0.021 | 19.019 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | D | 42 | LYS | 1 | 0.781 | 0.892 | 20.542 | 14.253 | 14.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | D | 43 | GLY | 0 | 0.006 | 0.009 | 22.634 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | D | 44 | PHE | 0 | -0.025 | -0.002 | 21.380 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | D | 45 | SER | 0 | 0.041 | 0.018 | 22.150 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | D | 46 | LEU | 0 | -0.020 | -0.020 | 17.851 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | D | 47 | SER | 0 | -0.032 | -0.029 | 18.761 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | D | 48 | ASP | -1 | -0.800 | -0.880 | 19.673 | -14.640 | -14.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | D | 49 | VAL | 0 | 0.020 | 0.000 | 13.562 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | D | 50 | PRO | 0 | -0.019 | -0.006 | 12.167 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | D | 51 | GLN | 0 | 0.006 | -0.002 | 11.404 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | D | 52 | ALA | 0 | -0.039 | -0.042 | 7.695 | -3.441 | -3.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | D | 54 | ILE | 0 | -0.013 | -0.001 | 8.830 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | D | 55 | SER | 0 | 0.015 | -0.001 | 11.853 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | D | 56 | GLY | 0 | 0.040 | 0.006 | 14.250 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | D | 57 | GLU | -1 | -0.972 | -0.987 | 15.632 | -15.142 | -15.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | D | 58 | HIS | 0 | -0.040 | -0.011 | 16.029 | 1.213 | 1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | D | 59 | LEU | 0 | -0.047 | -0.005 | 15.106 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | D | 60 | ARG | 1 | 0.880 | 0.930 | 19.747 | 12.369 | 12.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | D | 61 | ILE | 0 | -0.066 | -0.036 | 21.496 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | D | 62 | CYS | 0 | -0.062 | -0.019 | 16.535 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | D | 63 | PRO | 0 | 0.011 | 0.002 | 16.409 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | D | 64 | GLN | 0 | 0.025 | 0.019 | 15.985 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | D | 65 | GLY | 0 | 0.024 | 0.005 | 13.006 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | D | 66 | TYR | 0 | -0.064 | -0.027 | 8.631 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | D | 67 | THR | 0 | 0.024 | 0.007 | 10.114 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | D | 69 | CYS | 0 | -0.016 | -0.023 | 11.308 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | D | 70 | THR | 0 | 0.045 | 0.000 | 15.043 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | D | 71 | SER | 0 | 0.046 | 0.023 | 17.961 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | D | 72 | GLU | -1 | -0.868 | -0.930 | 21.298 | -12.357 | -12.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | D | 73 | MET | 0 | -0.077 | 0.015 | 14.822 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | D | 74 | GLU | -1 | -0.723 | -0.855 | 19.142 | -14.701 | -14.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | D | 75 | GLU | -1 | -0.911 | -0.963 | 20.421 | -11.787 | -11.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | D | 76 | ASN | 0 | -0.028 | -0.021 | 22.689 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | D | 77 | LEU | 0 | -0.036 | -0.029 | 17.713 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | D | 78 | ALA | 0 | 0.038 | 0.016 | 22.233 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | D | 79 | ASN | 0 | 0.021 | 0.016 | 24.453 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | D | 80 | ARG | 1 | 0.825 | 0.925 | 24.063 | 12.431 | 12.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | D | 81 | SER | 0 | -0.017 | -0.021 | 23.823 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | D | 82 | HIS | 0 | -0.004 | 0.000 | 25.874 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | D | 83 | ALA | 0 | 0.044 | 0.017 | 29.277 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | D | 84 | GLU | -1 | -0.799 | -0.856 | 25.033 | -12.300 | -12.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | D | 85 | LEU | 0 | 0.018 | 0.010 | 29.369 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | D | 86 | GLU | -1 | -0.829 | -0.914 | 31.036 | -8.604 | -8.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | D | 87 | THR | 0 | -0.099 | -0.053 | 32.445 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | D | 88 | ALA | 0 | 0.019 | 0.016 | 32.209 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | D | 89 | LEU | 0 | 0.006 | 0.005 | 34.261 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | D | 90 | ARG | 1 | 0.896 | 0.941 | 35.626 | 8.826 | 8.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | D | 91 | ASP | -1 | -0.854 | -0.922 | 35.846 | -8.361 | -8.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | D | 92 | SER | 0 | -0.002 | 0.004 | 38.296 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | D | 93 | SER | 0 | 0.035 | 0.015 | 40.044 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | D | 94 | ARG | 1 | 0.829 | 0.903 | 38.604 | 8.105 | 8.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | D | 95 | VAL | 0 | 0.011 | 0.004 | 41.466 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | D | 96 | LEU | 0 | 0.023 | 0.027 | 44.252 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | D | 97 | GLN | 0 | -0.016 | -0.027 | 45.477 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | D | 98 | ALA | 0 | -0.012 | 0.003 | 47.214 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | D | 99 | MET | 0 | -0.011 | 0.028 | 48.455 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | D | 100 | LEU | 0 | 0.059 | 0.009 | 50.125 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | D | 101 | ALA | 0 | -0.005 | -0.005 | 52.032 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | D | 102 | THR | 0 | -0.061 | -0.034 | 52.156 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | D | 103 | GLN | 0 | 0.017 | 0.015 | 53.747 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | D | 104 | LEU | 0 | -0.017 | -0.009 | 56.311 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | D | 105 | ARG | 1 | 0.968 | 0.987 | 56.025 | 5.643 | 5.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | D | 106 | SER | 0 | -0.032 | -0.028 | 57.958 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | D | 107 | PHE | 0 | -0.023 | -0.016 | 59.242 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | D | 108 | ASP | -1 | -0.825 | -0.873 | 62.323 | -4.852 | -4.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | D | 109 | ASP | -1 | -0.898 | -0.950 | 62.738 | -5.021 | -5.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | D | 110 | HIS | 0 | -0.061 | -0.035 | 64.882 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | D | 111 | PHE | 0 | 0.007 | -0.013 | 64.930 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | D | 112 | GLN | 0 | -0.046 | -0.028 | 66.427 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | D | 113 | HIS | 0 | -0.022 | -0.013 | 66.612 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | D | 114 | LEU | 0 | 0.022 | 0.017 | 69.979 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | D | 115 | LEU | 0 | 0.003 | 0.002 | 72.853 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | D | 116 | ASN | 0 | 0.013 | 0.002 | 72.258 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | D | 117 | ASP | -1 | -0.815 | -0.889 | 74.063 | -4.301 | -4.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | D | 118 | SER | 0 | 0.001 | 0.038 | 76.593 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | D | 119 | GLU | -1 | -0.837 | -0.913 | 78.490 | -4.007 | -4.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | D | 120 | ARG | 1 | 0.832 | 0.890 | 73.368 | 4.362 | 4.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | D | 121 | THR | 0 | -0.004 | -0.008 | 80.076 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | D | 122 | LEU | 0 | -0.016 | 0.005 | 82.514 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | D | 123 | GLN | 0 | -0.053 | -0.037 | 82.575 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | D | 124 | ALA | 0 | -0.006 | 0.013 | 84.221 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | D | 125 | THR | -1 | -0.827 | -0.926 | 86.134 | -3.667 | -3.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | D | 126 | PHE | 0 | -0.007 | -0.032 | 87.492 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | D | 127 | PRO | 0 | -0.005 | 0.003 | 89.537 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | D | 128 | GLY | 0 | -0.059 | -0.022 | 92.253 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | D | 129 | ALA | 0 | 0.023 | 0.019 | 92.278 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | D | 130 | PHE | 0 | -0.012 | -0.021 | 91.305 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | D | 131 | GLY | 0 | 0.021 | 0.021 | 95.929 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | D | 132 | GLU | -1 | -0.915 | -0.966 | 96.464 | -3.270 | -3.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | D | 133 | LEU | 0 | -0.040 | -0.010 | 96.385 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | D | 134 | TYR | 0 | 0.051 | 0.027 | 87.012 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | D | 135 | THR | 0 | 0.025 | -0.001 | 92.657 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | D | 136 | GLN | 0 | 0.008 | 0.009 | 93.233 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | D | 137 | ASN | 0 | -0.019 | -0.021 | 92.458 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | D | 138 | ALA | 0 | 0.027 | 0.026 | 88.801 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | D | 139 | ARG | 1 | 0.860 | 0.917 | 86.137 | 3.685 | 3.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | D | 140 | ALA | 0 | 0.026 | 0.017 | 86.285 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | D | 141 | PHE | 0 | 0.043 | 0.017 | 85.927 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | D | 142 | ARG | 1 | 0.908 | 0.956 | 81.826 | 3.845 | 3.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | D | 143 | ASP | -1 | -0.790 | -0.875 | 81.610 | -3.894 | -3.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | D | 144 | LEU | 0 | 0.034 | 0.026 | 81.764 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | D | 145 | TYR | 0 | 0.003 | -0.032 | 78.533 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | D | 146 | SER | 0 | -0.079 | -0.042 | 77.578 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | D | 147 | GLU | -1 | -0.861 | -0.944 | 76.963 | -4.138 | -4.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | D | 148 | LEU | 0 | -0.047 | -0.013 | 77.044 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | D | 149 | ARG | 1 | 0.837 | 0.895 | 73.354 | 4.179 | 4.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | D | 150 | LEU | 0 | -0.046 | -0.014 | 72.463 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | D | 151 | TYR | 0 | -0.022 | -0.029 | 72.842 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | D | 152 | TYR | 0 | -0.058 | -0.059 | 66.245 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | D | 153 | ARG | 1 | 0.928 | 0.948 | 68.157 | 4.575 | 4.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | D | 154 | GLY | 0 | -0.028 | -0.002 | 68.391 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | D | 155 | ALA | 0 | -0.075 | -0.027 | 70.271 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | D | 156 | ASN | 0 | 0.001 | 0.003 | 72.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | D | 157 | LEU | 0 | 0.070 | 0.016 | 72.596 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | D | 158 | HIS | 0 | 0.059 | 0.037 | 76.210 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | D | 159 | LEU | 0 | 0.000 | 0.024 | 77.690 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | D | 160 | GLU | -1 | -0.826 | -0.899 | 80.241 | -3.816 | -3.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | D | 161 | GLU | -1 | -0.899 | -0.951 | 83.044 | -3.864 | -3.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | D | 162 | THR | 0 | -0.018 | -0.020 | 81.422 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | D | 163 | LEU | 0 | -0.040 | -0.025 | 82.170 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | D | 164 | ALA | 0 | -0.004 | 0.004 | 85.564 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | D | 165 | GLU | -1 | -0.811 | -0.889 | 87.643 | -3.627 | -3.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | D | 166 | PHE | 0 | -0.041 | -0.020 | 86.772 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | D | 167 | TRP | 0 | 0.006 | -0.023 | 87.105 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | D | 168 | ALA | 0 | 0.025 | 0.027 | 91.195 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | D | 169 | ARG | 1 | 0.918 | 0.933 | 89.847 | 3.597 | 3.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | D | 170 | LEU | 0 | -0.055 | -0.017 | 90.676 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | D | 171 | LEU | 0 | 0.017 | 0.006 | 93.780 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | D | 172 | GLU | -1 | -0.912 | -0.954 | 96.769 | -3.321 | -3.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | D | 173 | ARG | 1 | 0.829 | 0.902 | 94.368 | 3.470 | 3.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | D | 174 | LEU | 0 | -0.023 | -0.013 | 94.468 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | D | 175 | PHE | 0 | 0.028 | 0.011 | 98.602 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | D | 176 | LYS | 1 | 0.958 | 0.968 | 101.254 | 3.232 | 3.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | D | 177 | GLN | 0 | -0.043 | -0.019 | 98.720 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | D | 178 | LEU | 0 | -0.038 | -0.014 | 100.454 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | D | 179 | HIS | 0 | -0.019 | -0.009 | 104.006 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | D | 180 | PRO | 0 | 0.010 | 0.020 | 105.921 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | D | 181 | GLN | 0 | 0.046 | 0.022 | 107.424 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | D | 182 | LEU | 0 | -0.025 | -0.010 | 109.339 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | D | 183 | LEU | 0 | -0.032 | -0.007 | 109.292 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | D | 184 | LEU | 0 | 0.015 | -0.004 | 104.936 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | D | 185 | PRO | 0 | -0.056 | -0.028 | 106.231 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | D | 186 | ASP | -1 | -0.885 | -0.948 | 101.485 | -3.215 | -3.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | D | 187 | ASP | -1 | -0.907 | -0.948 | 103.535 | -3.048 | -3.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | D | 188 | TYR | 0 | 0.022 | -0.012 | 105.390 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | D | 189 | LEU | 0 | -0.073 | -0.026 | 100.878 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | D | 190 | ASP | -1 | -0.758 | -0.876 | 99.884 | -3.275 | -3.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | D | 191 | CYS | 0 | -0.138 | -0.066 | 101.512 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | D | 192 | LEU | 0 | 0.016 | -0.004 | 100.920 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | D | 193 | GLY | 0 | 0.006 | -0.003 | 98.555 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | D | 194 | LYS | 1 | 0.847 | 0.913 | 98.419 | 3.181 | 3.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | D | 195 | GLN | 0 | -0.043 | -0.014 | 100.446 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | D | 196 | ALA | 0 | 0.008 | 0.010 | 96.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | D | 197 | GLU | -1 | -0.872 | -0.950 | 93.677 | -3.473 | -3.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | D | 198 | ALA | 0 | -0.045 | -0.014 | 97.334 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | D | 199 | LEU | 0 | -0.063 | -0.037 | 99.200 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | D | 200 | ARG | 1 | 0.907 | 0.964 | 94.471 | 3.382 | 3.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | D | 201 | PRO | 0 | 0.031 | 0.024 | 96.723 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | D | 202 | PHE | 0 | -0.019 | -0.006 | 92.898 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | D | 203 | GLY | 0 | 0.036 | 0.011 | 93.490 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | D | 204 | GLU | -1 | -0.943 | -0.990 | 90.326 | -3.554 | -3.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | D | 205 | ALA | 0 | 0.005 | 0.021 | 88.562 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | D | 206 | PRO | 0 | 0.041 | 0.015 | 87.250 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | D | 207 | ARG | 1 | 0.968 | 0.986 | 86.398 | 3.651 | 3.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | D | 208 | GLU | -1 | -0.803 | -0.885 | 84.853 | -3.853 | -3.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | D | 209 | LEU | 0 | 0.035 | 0.021 | 81.815 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | D | 210 | ARG | 1 | 0.865 | 0.911 | 81.551 | 3.825 | 3.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | D | 211 | LEU | 0 | -0.049 | -0.019 | 80.603 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | D | 212 | ARG | 1 | 0.781 | 0.890 | 78.751 | 3.861 | 3.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | D | 213 | ALA | 0 | 0.032 | 0.006 | 77.161 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | D | 214 | THR | 0 | 0.007 | -0.001 | 75.900 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | D | 215 | ARG | 1 | 0.957 | 0.975 | 74.004 | 4.076 | 4.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | D | 216 | ALA | 0 | -0.001 | 0.014 | 72.408 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | D | 217 | PHE | 0 | 0.058 | 0.005 | 71.311 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | D | 218 | VAL | 0 | 0.012 | 0.027 | 70.311 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | D | 219 | ALA | 0 | -0.006 | 0.006 | 68.044 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | D | 220 | ALA | 0 | -0.001 | 0.003 | 66.544 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | D | 221 | ARG | 1 | 0.790 | 0.893 | 65.656 | 4.485 | 4.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | D | 222 | SER | 0 | -0.019 | -0.032 | 64.596 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | D | 223 | PHE | 0 | -0.027 | -0.006 | 59.437 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | D | 224 | VAL | 0 | 0.025 | 0.018 | 60.648 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | D | 225 | GLN | 0 | 0.002 | -0.020 | 60.287 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | D | 226 | GLY | 0 | 0.035 | 0.011 | 58.934 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | D | 227 | LEU | 0 | 0.026 | 0.004 | 55.731 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | D | 228 | GLY | 0 | -0.006 | 0.007 | 55.311 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | D | 229 | VAL | 0 | -0.023 | -0.017 | 55.344 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | D | 230 | ALA | 0 | 0.023 | 0.012 | 52.618 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | D | 231 | SER | 0 | 0.020 | 0.011 | 51.071 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | D | 232 | ASP | -1 | -0.831 | -0.915 | 50.520 | -6.015 | -6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | D | 233 | VAL | 0 | -0.053 | -0.026 | 49.139 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | D | 234 | VAL | 0 | 0.015 | 0.008 | 45.536 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | D | 235 | ARG | 1 | 0.826 | 0.901 | 46.016 | 5.990 | 5.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | D | 236 | LYS | 1 | 0.893 | 0.950 | 46.844 | 5.895 | 5.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | D | 237 | VAL | 0 | 0.018 | 0.007 | 43.557 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | D | 238 | ALA | 0 | -0.035 | -0.011 | 42.081 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | D | 239 | GLN | 0 | -0.056 | -0.024 | 41.797 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | D | 240 | VAL | 0 | -0.042 | -0.007 | 41.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | D | 241 | PRO | 0 | -0.020 | -0.010 | 38.155 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | D | 242 | LEU | 0 | 0.015 | 0.009 | 32.539 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | D | 243 | GLY | 0 | 0.049 | 0.031 | 35.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | D | 244 | PRO | 0 | 0.017 | -0.007 | 32.110 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | D | 245 | GLU | -1 | -0.911 | -0.956 | 30.400 | -9.420 | -9.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | D | 246 | CYS | 0 | -0.103 | -0.044 | 29.721 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | D | 247 | SER | 0 | 0.009 | -0.001 | 28.855 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | D | 248 | ARG | 1 | 0.926 | 0.965 | 25.497 | 10.165 | 10.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | D | 249 | ALA | 0 | 0.003 | 0.007 | 24.777 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | D | 250 | VAL | 0 | 0.007 | -0.014 | 24.876 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | D | 251 | MET | 0 | 0.000 | 0.018 | 19.202 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | D | 252 | LYS | 1 | 0.862 | 0.909 | 20.291 | 12.412 | 12.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | D | 253 | LEU | 0 | -0.037 | -0.004 | 20.208 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | D | 254 | VAL | 0 | -0.003 | -0.012 | 20.785 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | D | 255 | TYR | 0 | -0.036 | -0.063 | 17.979 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | D | 257 | ALA | 0 | 0.019 | 0.030 | 14.282 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | D | 258 | HIS | 0 | 0.005 | -0.009 | 12.401 | -1.927 | -1.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | D | 260 | LEU | 0 | 0.020 | 0.028 | 10.824 | -1.350 | -1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | D | 261 | GLY | 0 | 0.002 | 0.016 | 7.469 | -1.544 | -1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | D | 262 | VAL | 0 | -0.089 | -0.049 | 7.849 | -2.130 | -2.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | D | 263 | PRO | 0 | 0.054 | 0.019 | 9.581 | 2.225 | 2.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | D | 264 | GLY | 0 | -0.025 | -0.005 | 12.142 | 1.601 | 1.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | D | 265 | ALA | 0 | -0.051 | -0.023 | 14.098 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | D | 266 | ARG | 1 | 0.988 | 1.003 | 16.012 | 13.879 | 13.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | D | 267 | PRO | 0 | 0.034 | 0.032 | 19.773 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | D | 268 | CYS | 0 | -0.035 | 0.005 | 17.837 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | D | 269 | PRO | 0 | 0.024 | 0.004 | 23.762 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | D | 270 | ASP | -1 | -0.853 | -0.935 | 27.464 | -9.864 | -9.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | D | 271 | TYR | 0 | 0.012 | 0.023 | 21.101 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | D | 272 | CYS | 0 | -0.075 | -0.041 | 26.182 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | D | 273 | ARG | 1 | 0.952 | 0.981 | 27.541 | 9.789 | 9.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | D | 274 | ASN | 0 | 0.025 | 0.005 | 29.205 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | D | 275 | VAL | 0 | 0.004 | 0.015 | 26.137 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | D | 276 | LEU | 0 | 0.006 | -0.012 | 29.570 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | D | 277 | LYS | 1 | 0.823 | 0.897 | 32.210 | 8.578 | 8.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | D | 278 | GLY | 0 | 0.033 | 0.017 | 33.378 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | D | 280 | LEU | 0 | -0.018 | -0.001 | 34.218 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | D | 281 | ALA | 0 | 0.033 | 0.033 | 37.366 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | D | 282 | ASN | 0 | 0.038 | 0.010 | 39.382 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | D | 283 | GLN | 0 | 0.040 | 0.008 | 39.767 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | D | 284 | ALA | 0 | 0.035 | 0.021 | 40.650 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | D | 285 | ASP | -1 | -0.850 | -0.923 | 42.653 | -6.866 | -6.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | D | 286 | LEU | 0 | -0.093 | -0.043 | 45.268 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | D | 287 | ASP | -1 | -0.835 | -0.896 | 45.472 | -6.651 | -6.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | D | 288 | ALA | 0 | 0.042 | 0.019 | 47.524 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | D | 289 | GLU | -1 | -0.853 | -0.942 | 50.835 | -5.645 | -5.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | D | 290 | TRP | 0 | -0.051 | -0.021 | 48.347 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | D | 291 | ARG | 1 | 0.896 | 0.942 | 46.110 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | D | 292 | ASN | 0 | -0.027 | -0.025 | 52.422 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | D | 293 | LEU | 0 | 0.004 | 0.018 | 54.433 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | D | 294 | LEU | 0 | 0.000 | 0.000 | 50.768 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | D | 295 | ASP | -1 | -0.831 | -0.909 | 55.087 | -5.717 | -5.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | D | 296 | SER | 0 | -0.074 | -0.059 | 57.323 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | D | 297 | MET | 0 | -0.022 | -0.003 | 55.114 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | D | 298 | VAL | 0 | 0.032 | 0.010 | 56.660 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | D | 299 | LEU | 0 | -0.011 | 0.012 | 59.757 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | D | 300 | ILE | 0 | -0.030 | -0.011 | 62.830 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | D | 301 | THR | 0 | -0.021 | -0.024 | 61.685 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | D | 302 | ASP | -1 | -0.905 | -0.952 | 64.790 | -4.893 | -4.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | D | 303 | LYS | 1 | 0.838 | 0.929 | 67.253 | 4.632 | 4.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | D | 304 | PHE | 0 | 0.028 | 0.002 | 63.981 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | D | 305 | TRP | 0 | 0.020 | 0.018 | 65.321 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | D | 306 | GLY | 0 | 0.022 | 0.012 | 71.740 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | D | 307 | THR | 0 | -0.008 | -0.011 | 75.461 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | D | 308 | SER | 0 | -0.035 | -0.029 | 76.841 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | D | 309 | GLY | 0 | 0.047 | 0.056 | 73.324 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | D | 310 | VAL | 0 | -0.003 | -0.008 | 69.146 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | D | 311 | GLU | -1 | -0.823 | -0.911 | 70.050 | -4.580 | -4.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | D | 312 | SER | 0 | -0.035 | -0.031 | 72.453 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | D | 313 | VAL | 0 | -0.039 | -0.001 | 75.648 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | D | 314 | ILE | 0 | 0.008 | 0.006 | 71.737 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | D | 315 | GLY | 0 | 0.037 | 0.021 | 75.595 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | D | 316 | SER | 0 | -0.015 | -0.027 | 76.928 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | D | 317 | VAL | 0 | -0.033 | 0.005 | 78.705 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | D | 318 | HIS | 0 | 0.029 | 0.006 | 80.784 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | D | 319 | THR | 0 | -0.001 | -0.012 | 83.428 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | D | 320 | TRP | 0 | -0.010 | -0.015 | 80.351 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | D | 321 | LEU | 0 | -0.031 | -0.010 | 84.387 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | D | 322 | ALA | 0 | 0.015 | 0.008 | 87.913 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | D | 323 | GLU | -1 | -0.875 | -0.935 | 87.941 | -3.651 | -3.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | D | 324 | ALA | 0 | -0.012 | 0.002 | 90.656 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | D | 325 | ILE | 0 | -0.019 | -0.005 | 91.236 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | D | 326 | ASN | 0 | -0.025 | -0.019 | 94.073 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | D | 327 | ALA | 0 | -0.014 | 0.002 | 95.173 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | D | 328 | LEU | 0 | -0.012 | -0.001 | 96.686 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | D | 329 | GLN | 0 | -0.035 | -0.024 | 98.508 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | D | 330 | ASP | -1 | -0.820 | -0.881 | 99.211 | -3.232 | -3.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | D | 331 | ASN | 0 | -0.015 | -0.007 | 99.987 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | D | 332 | ARG | 1 | 0.865 | 0.942 | 102.447 | 3.070 | 3.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | D | 333 | ASP | -1 | -0.817 | -0.885 | 104.129 | -2.988 | -2.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | D | 334 | THR | 0 | -0.013 | -0.022 | 104.772 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | D | 335 | LEU | 0 | -0.036 | -0.008 | 101.208 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | D | 336 | THR | 0 | 0.009 | -0.025 | 104.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | D | 337 | ALA | 0 | -0.009 | -0.001 | 107.581 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | D | 338 | LYS | 1 | 0.965 | 0.982 | 105.144 | 3.100 | 3.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | D | 339 | VAL | 0 | 0.042 | 0.026 | 104.451 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | D | 340 | ILE | 0 | -0.055 | -0.027 | 107.450 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | D | 341 | GLN | 0 | -0.039 | -0.018 | 110.952 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | D | 342 | GLY | 0 | -0.019 | -0.002 | 108.500 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | D | 344 | GLY | 0 | 0.004 | 0.017 | 109.497 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | D | 345 | ASN | 0 | -0.079 | -0.044 | 112.760 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | D | 346 | PRO | 0 | 0.023 | 0.032 | 110.414 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | D | 347 | LYS | 1 | 0.954 | 0.960 | 113.547 | 2.777 | 2.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | D | 348 | VAL | 0 | 0.018 | 0.012 | 114.066 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | D | 349 | ASN | 0 | -0.056 | -0.024 | 111.865 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | D | 350 | PRO | 0 | 0.008 | -0.010 | 115.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | D | 351 | GLN | 0 | -0.019 | -0.023 | 112.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | D | 352 | GLY | 0 | 0.002 | 0.022 | 114.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | D | 353 | PRO | 0 | -0.049 | -0.031 | 110.603 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | D | 354 | GLY | 0 | 0.040 | 0.021 | 110.679 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | D | 355 | PRO | 0 | -0.005 | 0.008 | 106.609 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | D | 356 | GLU | -1 | -0.767 | -0.884 | 106.270 | -3.054 | -3.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | D | 357 | GLU | -1 | -0.811 | -0.910 | 99.472 | -3.276 | -3.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | D | 358 | LYS | 1 | 0.804 | 0.887 | 102.430 | 3.109 | 3.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | D | 359 | ARG | 1 | 0.865 | 0.916 | 97.919 | 3.271 | 3.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | D | 360 | ARG | 1 | 0.889 | 0.952 | 96.043 | 3.352 | 3.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | D | 361 | ARG | 1 | 0.905 | 0.937 | 95.351 | 3.353 | 3.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | D | 362 | GLY | 0 | 0.023 | 0.020 | 95.672 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | D | 363 | LYS | 1 | 0.755 | 0.886 | 89.186 | 3.592 | 3.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | D | 364 | LEU | 0 | 0.062 | 0.044 | 88.728 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | D | 365 | ALA | 0 | 0.050 | 0.035 | 84.639 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | D | 366 | PRO | 0 | -0.032 | -0.023 | 85.774 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | D | 367 | ARG | 1 | 0.875 | 0.921 | 81.350 | 3.792 | 3.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | D | 368 | GLU | -1 | -0.934 | -0.951 | 79.438 | -3.970 | -3.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | D | 369 | ARG | 1 | 0.908 | 0.952 | 74.313 | 4.175 | 4.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | D | 370 | PRO | 0 | 0.043 | 0.015 | 72.615 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | D | 371 | PRO | 0 | 0.025 | 0.018 | 73.729 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | D | 372 | SER | 0 | -0.024 | -0.008 | 69.045 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | D | 373 | GLY | 0 | 0.034 | 0.024 | 68.107 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | D | 374 | THR | 0 | 0.008 | -0.018 | 65.265 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | D | 375 | LEU | 0 | 0.044 | 0.031 | 64.538 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | D | 376 | GLU | -1 | -0.898 | -0.949 | 64.380 | -4.935 | -4.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | D | 377 | LYS | 1 | 0.888 | 0.942 | 61.558 | 4.869 | 4.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | D | 378 | LEU | 0 | 0.021 | 0.024 | 60.153 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | D | 379 | VAL | 0 | 0.004 | -0.002 | 59.572 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | D | 380 | SER | 0 | -0.057 | -0.018 | 59.399 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | D | 381 | GLU | -1 | -0.845 | -0.914 | 53.284 | -6.062 | -6.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | D | 382 | ALA | 0 | 0.000 | 0.001 | 54.975 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | D | 383 | LYS | 1 | 0.872 | 0.933 | 55.373 | 5.109 | 5.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | D | 384 | ALA | 0 | -0.035 | -0.009 | 52.822 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | D | 385 | GLN | 0 | -0.009 | -0.035 | 49.821 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | D | 386 | LEU | 0 | -0.022 | -0.017 | 50.432 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | D | 387 | ARG | 1 | 0.939 | 0.970 | 51.059 | 5.853 | 5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | D | 388 | ASP | -1 | -0.958 | -0.971 | 46.281 | -6.977 | -6.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | D | 389 | VAL | 0 | 0.011 | 0.013 | 46.086 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | D | 390 | GLN | 0 | -0.031 | -0.026 | 47.442 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | D | 391 | ASP | -1 | -0.921 | -0.976 | 43.224 | -7.187 | -7.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | D | 392 | PHE | 0 | 0.020 | 0.020 | 42.306 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | D | 393 | TRP | 0 | 0.013 | -0.004 | 41.843 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | D | 394 | ILE | 0 | 0.020 | 0.011 | 40.531 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | D | 395 | SER | 0 | -0.029 | -0.007 | 39.230 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | D | 396 | LEU | 0 | -0.014 | 0.005 | 37.239 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | D | 397 | PRO | 0 | 0.010 | -0.012 | 33.806 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | D | 398 | GLY | 0 | 0.012 | 0.008 | 33.056 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | D | 399 | THR | 0 | 0.001 | 0.012 | 33.928 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | D | 400 | LEU | 0 | 0.033 | 0.010 | 31.338 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | D | 402 | SER | 0 | -0.046 | -0.037 | 29.182 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | D | 403 | GLU | -1 | -0.857 | -0.916 | 30.643 | -9.293 | -9.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | D | 404 | LYS | 1 | 0.790 | 0.883 | 27.892 | 9.216 | 9.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | D | 405 | MET | 0 | -0.016 | 0.004 | 24.945 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | D | 406 | ALA | 0 | -0.011 | -0.006 | 24.045 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | D | 407 | LEU | 0 | -0.035 | -0.019 | 23.542 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | D | 408 | SER | 0 | 0.004 | 0.002 | 23.396 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | D | 409 | THR | 0 | -0.007 | -0.004 | 20.612 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | D | 410 | ALA | 0 | 0.014 | 0.000 | 23.820 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | D | 411 | SER | 0 | -0.017 | -0.003 | 26.716 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | D | 412 | ASP | -1 | -0.821 | -0.899 | 21.403 | -14.255 | -14.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | D | 413 | ASP | -1 | -0.837 | -0.918 | 21.368 | -12.669 | -12.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | D | 414 | ARG | 1 | 0.780 | 0.860 | 16.602 | 15.265 | 15.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | D | 416 | TRP | 0 | -0.006 | -0.008 | 13.980 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | D | 417 | ASN | 0 | 0.054 | -0.005 | 18.286 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | D | 418 | GLY | 0 | 0.009 | 0.010 | 19.014 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | D | 419 | MET | 0 | -0.061 | -0.022 | 16.979 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | D | 420 | ALA | 0 | 0.023 | 0.000 | 13.652 | -1.439 | -1.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | D | 421 | ARG | 1 | 0.892 | 0.945 | 11.428 | 23.074 | 23.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | D | 422 | GLY | 0 | -0.003 | 0.002 | 15.387 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | D | 423 | ARG | 1 | 0.938 | 0.981 | 18.514 | 12.190 | 12.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | D | 424 | TYR | 0 | -0.036 | -0.059 | 22.086 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | D | 425 | LEU | 0 | -0.042 | -0.017 | 23.753 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | D | 426 | PRO | 0 | -0.013 | -0.006 | 26.434 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | D | 427 | GLU | -1 | -0.852 | -0.920 | 29.519 | -8.956 | -8.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | D | 428 | VAL | 0 | -0.041 | -0.011 | 31.678 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | D | 429 | MET | 0 | -0.013 | 0.013 | 33.168 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | D | 430 | GLY | 0 | 0.043 | 0.018 | 36.031 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | D | 431 | ASP | -1 | -0.864 | -0.927 | 38.791 | -8.016 | -8.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | D | 432 | GLY | 0 | 0.039 | 0.025 | 40.831 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | D | 433 | LEU | 0 | -0.006 | -0.012 | 40.639 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | D | 434 | ALA | 0 | 0.010 | -0.014 | 40.878 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | D | 435 | ASN | 0 | -0.050 | -0.037 | 39.837 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | D | 436 | GLN | 0 | -0.029 | -0.017 | 36.040 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | D | 437 | ILE | 0 | -0.019 | -0.001 | 36.454 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | D | 438 | ASN | 0 | -0.009 | 0.001 | 36.001 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | D | 439 | ASN | 0 | -0.022 | -0.036 | 31.476 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | D | 440 | PRO | 0 | -0.005 | 0.006 | 28.292 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | D | 441 | GLU | -1 | -0.800 | -0.869 | 25.191 | -12.250 | -12.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | D | 442 | VAL | 0 | -0.073 | -0.048 | 27.886 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | D | 443 | GLU | -1 | -0.912 | -0.942 | 30.727 | -8.862 | -8.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | D | 444 | VAL | 0 | 0.000 | -0.014 | 33.517 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | D | 445 | ASP | -1 | -0.798 | -0.872 | 36.952 | -7.219 | -7.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | D | 446 | ILE | 0 | -0.009 | -0.009 | 40.223 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | D | 447 | THR | 0 | -0.118 | -0.076 | 42.627 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | D | 448 | LYS | 1 | 0.900 | 0.954 | 42.339 | 7.455 | 7.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | D | 449 | PRO | 0 | 0.001 | -0.004 | 43.349 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | D | 450 | ASP | -1 | -0.799 | -0.897 | 43.458 | -6.930 | -6.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | D | 451 | MET | 0 | -0.002 | -0.019 | 45.420 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | D | 452 | THR | 0 | 0.007 | 0.015 | 46.668 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | D | 453 | ILE | 0 | 0.045 | 0.015 | 44.028 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | D | 454 | ARG | 1 | 0.920 | 0.966 | 47.480 | 6.620 | 6.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | D | 455 | GLN | 0 | -0.020 | -0.011 | 50.722 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | D | 456 | GLN | 0 | -0.046 | -0.026 | 49.583 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | D | 457 | ILE | 0 | 0.037 | 0.016 | 48.559 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | D | 458 | MET | 0 | -0.026 | -0.007 | 52.606 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | D | 459 | GLN | 0 | -0.013 | -0.014 | 55.067 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | D | 460 | LEU | 0 | 0.026 | 0.024 | 50.899 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | D | 461 | LYS | 1 | 0.927 | 0.995 | 54.977 | 5.809 | 5.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | D | 462 | ILE | 0 | -0.025 | -0.015 | 58.149 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | D | 463 | MET | 0 | -0.008 | 0.011 | 58.549 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | D | 464 | THR | 0 | 0.011 | -0.004 | 57.791 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | D | 465 | ASN | 0 | -0.031 | -0.029 | 60.417 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | D | 466 | ARG | 1 | 0.933 | 0.979 | 63.528 | 5.117 | 5.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | D | 467 | LEU | 0 | 0.009 | 0.012 | 60.584 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | D | 468 | ARG | 1 | 0.934 | 0.963 | 59.452 | 5.287 | 5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | D | 469 | SER | 0 | -0.021 | -0.012 | 65.967 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | D | 470 | ALA | 0 | 0.048 | 0.018 | 67.396 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | D | 471 | TYR | 0 | -0.017 | -0.023 | 66.800 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | D | 472 | ASN | 0 | -0.101 | -0.061 | 69.071 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | D | 473 | GLY | 0 | -0.072 | -0.026 | 71.907 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | D | 474 | ASN | 0 | -0.078 | -0.037 | 72.479 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | D | 475 | ASP | -2 | -1.633 | -1.779 | 70.804 | -9.022 | -9.022 | 0.000 | 0.000 | 0.000 | 0.000 |