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: Z7V9N
Calculation Name: 4J3C-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4J3C
Chain ID: A
UniProt ID: Q92RS8
Base Structure: X-ray
Registration Date: 2025-07-14
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 | OptHSide |
| 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 | 444 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2789782.884083 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2697364.102217 |
| FMO2-HF: Total energy | -92418.781866 |
| FMO2-MP2: Total energy | -92688.067603 |
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:7:MET)
Summations of interaction energy for
fragment #1(A:7:MET)
| 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. |
| -3.494 | -2.526 | 0.122 | 0.332 | -1.422 | 0.005 |
Interaction energy analysis for fragmet #1(A:7:MET)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 8 | GLN | 0 | -0.108 | 0.078 | 4.825 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 9 | ARG | 0 | 0.057 | -0.131 | 3.863 | -4.052 | -2.405 | -0.006 | -1.017 | -0.625 | 0.005 |
| 6 | A | 9 | ARG | 1 | 0.721 | 1.018 | 5.419 | 2.196 | 2.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 10 | LEU | 0 | 0.099 | -0.084 | 6.433 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | LEU | 0 | -0.138 | 0.084 | 9.132 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | PHE | 0 | 0.131 | -0.110 | 9.661 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | PHE | 0 | -0.101 | 0.080 | 13.417 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ILE | 0 | 0.020 | -0.091 | 12.937 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ILE | 0 | -0.121 | 0.074 | 12.506 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLU | 0 | 0.093 | -0.145 | 15.123 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 13 | GLU | -1 | -0.902 | -0.796 | 18.184 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | ASN | 0 | 0.054 | -0.063 | 17.700 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 14 | ASN | 0 | -0.094 | 0.071 | 17.142 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 15 | ALA | 0 | 0.139 | -0.078 | 17.604 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 15 | ALA | 0 | -0.083 | 0.087 | 20.834 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 16 | LEU | 0 | 0.021 | -0.147 | 15.534 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 16 | LEU | 0 | -0.116 | 0.129 | 12.993 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 17 | HIS | 0 | 0.138 | -0.075 | 16.738 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 17 | HIS | 0 | -0.126 | 0.044 | 19.246 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 18 | ALA | 0 | 0.162 | -0.076 | 16.187 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 18 | ALA | 0 | -0.076 | 0.119 | 17.535 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 19 | GLY | 0 | -0.064 | -0.126 | 16.171 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 20 | ALA | 0 | 0.042 | -0.038 | 17.019 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 20 | ALA | 0 | -0.045 | 0.142 | 16.101 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 21 | LYS | 0 | 0.065 | -0.086 | 15.632 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 21 | LYS | 1 | 0.859 | 1.048 | 18.030 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 22 | HIS | 0 | 0.078 | -0.096 | 15.306 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 22 | HIS | 0 | -0.067 | 0.102 | 14.303 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 23 | GLU | 0 | 0.076 | -0.105 | 15.513 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 23 | GLU | -1 | -1.005 | -0.855 | 19.057 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 24 | ALA | 0 | 0.163 | -0.131 | 15.555 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 24 | ALA | 0 | -0.143 | 0.117 | 14.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 25 | THR | 0 | -0.011 | -0.122 | 16.271 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 25 | THR | 0 | -0.030 | 0.097 | 17.628 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 26 | ARG | 0 | 0.014 | -0.108 | 18.952 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 26 | ARG | 1 | 0.846 | 1.054 | 20.796 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 27 | GLU | 0 | 0.075 | -0.130 | 15.896 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 27 | GLU | -1 | -0.820 | -0.743 | 14.230 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 28 | GLN | 0 | 0.019 | -0.268 | 14.553 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 28 | GLN | 0 | -0.193 | -0.016 | 17.703 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 29 | PHE | 0 | -0.223 | -0.357 | 13.399 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 29 | PHE | 0 | -0.319 | -0.023 | 8.372 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 30 | ASN | 0 | 0.404 | 0.338 | 11.680 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 30 | ASN | 0 | 0.031 | 0.077 | 12.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 31 | TYR | 0 | 0.239 | -0.011 | 11.256 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 31 | TYR | 0 | -0.159 | 0.209 | 13.456 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 32 | LEU | 0 | 0.176 | -0.051 | 11.133 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 32 | LEU | 0 | -0.184 | 0.068 | 12.345 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 33 | ILE | 0 | 0.059 | -0.067 | 12.549 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 33 | ILE | 0 | -0.173 | 0.012 | 15.255 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 34 | ASN | 0 | 0.172 | 0.001 | 15.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 34 | ASN | 0 | -0.107 | 0.060 | 15.954 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 35 | VAL | 0 | 0.107 | -0.190 | 12.637 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 35 | VAL | 0 | -0.080 | 0.107 | 12.059 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 36 | LEU | 0 | 0.030 | -0.075 | 8.478 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 36 | LEU | 0 | -0.036 | 0.119 | 6.458 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 37 | ARG | 0 | 0.149 | -0.015 | 9.166 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 37 | ARG | 1 | 0.820 | 1.042 | 11.578 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 38 | LEU | 0 | 0.009 | -0.155 | 8.922 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 38 | LEU | 0 | -0.009 | 0.127 | 5.710 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 39 | GLY | 0 | 0.059 | -0.093 | 10.027 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 40 | GLU | 0 | 0.138 | -0.016 | 11.505 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 40 | GLU | -1 | -1.002 | -0.849 | 15.433 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 41 | GLY | 0 | -0.050 | -0.109 | 12.049 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 42 | SER | 0 | -0.016 | -0.002 | 8.431 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 42 | SER | 0 | -0.059 | 0.062 | 7.566 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 43 | SER | 0 | 0.043 | -0.084 | 5.532 | 0.037 | 0.050 | -0.002 | -0.001 | -0.011 | 0.000 |
| 71 | A | 43 | SER | 0 | 0.005 | 0.075 | 4.980 | 0.236 | 0.263 | -0.001 | -0.007 | -0.019 | 0.000 |
| 72 | A | 44 | LEU | 0 | 0.039 | -0.070 | 3.056 | -0.581 | -1.315 | 0.105 | 0.836 | -0.206 | 0.000 |
| 73 | A | 44 | LEU | 0 | -0.105 | 0.081 | 4.781 | 0.171 | 0.226 | -0.001 | -0.013 | -0.040 | 0.000 |
| 74 | A | 45 | LEU | 0 | 0.083 | -0.124 | 4.034 | 1.314 | 1.430 | -0.001 | 0.012 | -0.127 | 0.000 |
| 75 | A | 45 | LEU | 0 | -0.095 | 0.107 | 3.130 | 0.072 | -0.119 | 0.031 | 0.524 | -0.364 | 0.000 |
| 76 | A | 46 | VAL | 0 | 0.041 | -0.091 | 5.462 | -0.051 | -0.044 | -0.002 | -0.001 | -0.004 | 0.000 |
| 77 | A | 46 | VAL | 0 | -0.040 | 0.105 | 8.651 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 47 | PHE | 0 | 0.068 | -0.098 | 9.098 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 47 | PHE | 0 | -0.048 | 0.100 | 10.358 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 48 | ASN | 0 | 0.089 | -0.090 | 12.108 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 48 | ASN | 0 | -0.092 | 0.065 | 15.613 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 49 | GLY | 0 | 0.027 | -0.097 | 15.414 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 50 | ARG | 0 | -0.010 | -0.022 | 17.297 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 50 | ARG | 1 | 0.762 | 1.022 | 19.476 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 51 | ASP | 0 | 0.061 | -0.106 | 17.470 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 51 | ASP | -1 | -0.898 | -0.779 | 16.834 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 52 | GLY | 0 | 0.057 | -0.096 | 14.561 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 53 | GLU | 0 | 0.126 | 0.021 | 9.909 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 53 | GLU | -1 | -0.864 | -0.797 | 7.111 | -1.682 | -1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 54 | TRP | 0 | 0.013 | -0.118 | 9.884 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 54 | TRP | 0 | -0.073 | 0.091 | 11.056 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 55 | ARG | 0 | 0.176 | -0.057 | 6.674 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 55 | ARG | 1 | 0.646 | 0.933 | 5.375 | 0.733 | 0.761 | -0.001 | -0.001 | -0.026 | 0.000 |
| 94 | A | 56 | ALA | 0 | 0.041 | -0.108 | 7.069 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 56 | ALA | 0 | -0.064 | 0.094 | 8.753 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 57 | GLU | 0 | 0.070 | -0.142 | 7.475 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 57 | GLU | -1 | -0.905 | -0.767 | 9.234 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 58 | ILE | 0 | 0.074 | -0.083 | 9.884 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 58 | ILE | 0 | -0.097 | 0.113 | 8.500 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 59 | ALA | 0 | 0.109 | -0.116 | 11.766 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 59 | ALA | 0 | -0.094 | 0.109 | 15.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 60 | MET | 0 | 0.018 | -0.097 | 15.506 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 60 | MET | 0 | -0.107 | 0.093 | 16.106 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 61 | PRO | 0 | 0.058 | -0.084 | 17.584 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 62 | SER | 0 | 0.030 | 0.001 | 21.281 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 62 | SER | 0 | 0.045 | 0.110 | 23.257 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 63 | ARG | 0 | 0.135 | 0.059 | 20.343 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 63 | ARG | 1 | 0.872 | 1.155 | 20.269 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 64 | LYN | 1 | 0.006 | 0.042 | 16.982 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 65 | GLN | -1 | 0.011 | -0.201 | 19.723 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 65 | GLN | 0 | -0.070 | 0.048 | 20.105 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 66 | ALA | 0 | 0.106 | -0.199 | 14.925 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 66 | ALA | 0 | -0.023 | 0.058 | 14.257 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 67 | VAL | 0 | 0.000 | -0.118 | 15.763 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 67 | VAL | 0 | -0.102 | 0.094 | 16.325 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 68 | LEU | 0 | 0.062 | -0.110 | 12.038 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 68 | LEU | 0 | -0.073 | 0.118 | 10.232 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 69 | VAL | 0 | 0.143 | -0.102 | 12.502 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 69 | VAL | 0 | -0.136 | 0.078 | 13.991 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 70 | ALA | 0 | 0.140 | -0.076 | 11.435 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 70 | ALA | 0 | -0.063 | 0.115 | 12.864 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 71 | VAL | 0 | 0.014 | -0.134 | 11.309 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 71 | VAL | 0 | -0.112 | 0.101 | 11.336 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 72 | GLU | 0 | 0.094 | -0.109 | 11.355 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 72 | GLU | -1 | -0.911 | -0.794 | 10.468 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 73 | GLN | 0 | 0.115 | -0.110 | 11.066 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 73 | GLN | 0 | -0.131 | 0.082 | 13.622 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 74 | THR | 0 | 0.000 | -0.075 | 9.047 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 74 | THR | 0 | -0.053 | 0.070 | 7.269 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 75 | ARG | 0 | -0.012 | -0.140 | 10.538 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 75 | ARG | 1 | 0.776 | 0.991 | 8.515 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 76 | PRO | 0 | 0.018 | -0.064 | 12.210 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 77 | GLN | 0 | 0.133 | -0.027 | 15.112 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 77 | GLN | 0 | -0.086 | 0.129 | 16.608 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 78 | PRO | 0 | -0.082 | -0.123 | 15.511 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 79 | ALA | 0 | 0.118 | 0.008 | 18.591 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 79 | ALA | 0 | -0.080 | 0.100 | 22.968 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 80 | PRO | 0 | -0.048 | -0.129 | 20.944 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 81 | CYS | 0 | 0.135 | -0.017 | 21.476 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 81 | CYS | 0 | -0.065 | 0.152 | 20.197 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 82 | ASP | 0 | 0.085 | -0.078 | 22.636 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 82 | ASP | -1 | -0.902 | -0.814 | 27.043 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 83 | LEU | 0 | 0.129 | -0.092 | 25.515 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 83 | LEU | 0 | -0.111 | 0.118 | 24.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 84 | VAL | 0 | 0.068 | -0.101 | 26.256 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 84 | VAL | 0 | -0.071 | 0.106 | 29.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 85 | TYR | 0 | 0.089 | -0.082 | 27.386 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 85 | TYR | 0 | -0.067 | 0.105 | 26.386 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 86 | LEU | 0 | 0.039 | -0.110 | 28.698 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 86 | LEU | 0 | -0.073 | 0.084 | 32.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 87 | PHE | 0 | 0.092 | -0.086 | 30.646 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 87 | PHE | 0 | -0.088 | 0.090 | 28.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 88 | ALA | 0 | 0.176 | -0.093 | 32.072 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 88 | ALA | 0 | -0.082 | 0.128 | 35.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 89 | PRO | 0 | -0.064 | -0.120 | 32.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 90 | LEU | 0 | 0.082 | -0.026 | 32.415 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 90 | LEU | 0 | -0.081 | 0.137 | 30.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 91 | LYS | 0 | 0.110 | -0.101 | 33.629 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 91 | LYS | 1 | 0.762 | 1.021 | 37.367 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 92 | VAL | 0 | -0.020 | -0.138 | 34.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 92 | VAL | 0 | -0.125 | 0.087 | 34.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 93 | GLY | 0 | 0.079 | -0.093 | 30.282 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 94 | ARG | 0 | 0.050 | -0.022 | 26.863 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 94 | ARG | 1 | 0.749 | 0.968 | 23.980 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 95 | LEU | 0 | 0.113 | -0.063 | 26.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 95 | LEU | 0 | -0.079 | 0.107 | 27.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 96 | ASP | 0 | 0.100 | -0.079 | 23.241 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 96 | ASP | -1 | -0.808 | -0.756 | 22.155 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 97 | TYR | 0 | 0.096 | -0.074 | 21.833 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 97 | TYR | 0 | -0.096 | 0.059 | 21.486 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 98 | LEU | 0 | 0.038 | -0.103 | 22.482 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 98 | LEU | 0 | -0.047 | 0.094 | 26.448 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 99 | VAL | 0 | 0.089 | -0.082 | 23.320 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 99 | VAL | 0 | -0.107 | 0.103 | 21.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 100 | GLN | 0 | 0.127 | -0.107 | 19.097 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 100 | GLN | 0 | -0.088 | 0.080 | 17.536 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 101 | LYS | 0 | 0.117 | -0.049 | 18.718 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 101 | LYS | 1 | 0.736 | 0.997 | 18.379 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 102 | ALA | 0 | 0.058 | -0.087 | 20.689 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 102 | ALA | 0 | -0.063 | 0.085 | 23.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 103 | VAL | 0 | 0.043 | -0.111 | 18.386 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 103 | VAL | 0 | -0.096 | 0.089 | 16.450 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 104 | GLU | 0 | 0.043 | -0.104 | 16.308 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 104 | GLU | -1 | -0.859 | -0.839 | 15.491 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 105 | MET | 0 | 0.005 | -0.084 | 17.325 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 105 | MET | 0 | -0.152 | 0.083 | 20.923 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 106 | GLY | 0 | 0.059 | -0.082 | 19.586 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 107 | ALA | 0 | 0.061 | -0.013 | 20.563 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 107 | ALA | 0 | -0.086 | 0.097 | 23.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 108 | GLY | 0 | 0.012 | -0.097 | 21.871 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 109 | VAL | 0 | 0.033 | -0.016 | 23.621 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 109 | VAL | 0 | -0.056 | 0.107 | 27.051 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 110 | LEU | 0 | 0.092 | -0.090 | 26.082 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 110 | LEU | 0 | -0.124 | 0.094 | 23.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 111 | GLN | 0 | 0.112 | -0.113 | 27.082 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 111 | GLN | 0 | -0.141 | 0.081 | 31.193 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 112 | PRO | 0 | -0.003 | -0.113 | 30.299 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 113 | VAL | 0 | 0.136 | 0.002 | 32.549 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 113 | VAL | 0 | -0.096 | 0.124 | 34.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 114 | MET | 0 | 0.074 | -0.114 | 35.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 114 | MET | 0 | -0.128 | 0.093 | 37.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 115 | THR | 0 | 0.013 | -0.099 | 39.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 115 | THR | 0 | -0.042 | 0.048 | 38.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 116 | GLN | 0 | 0.150 | -0.084 | 41.385 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 116 | GLN | 0 | -0.094 | 0.086 | 45.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 117 | HIS | 0 | 0.032 | -0.094 | 43.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 117 | HIS | 0 | -0.135 | 0.047 | 42.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 118 | VAL | 0 | 0.068 | -0.114 | 39.333 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 118 | VAL | 0 | -0.087 | 0.125 | 37.513 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 119 | GLN | 0 | 0.034 | -0.114 | 38.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 119 | GLN | 0 | -0.048 | 0.106 | 39.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 120 | GLY | 0 | 0.026 | -0.074 | 35.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 121 | LYS | 0 | 0.088 | 0.011 | 35.065 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 121 | LYS | 1 | 0.865 | 1.052 | 35.924 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 122 | ILE | 0 | 0.036 | -0.117 | 31.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 122 | ILE | 0 | -0.044 | 0.163 | 30.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 123 | GLY | 0 | 0.016 | -0.125 | 30.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 124 | SER | 0 | 0.124 | 0.061 | 30.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 124 | SER | 0 | -0.035 | 0.054 | 29.517 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 125 | LEU | 0 | 0.110 | -0.124 | 28.590 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 125 | LEU | 0 | -0.060 | 0.165 | 28.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 126 | GLU | 0 | 0.123 | -0.126 | 26.533 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 126 | GLU | -1 | -1.041 | -0.848 | 26.188 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 127 | ARG | 0 | 0.093 | -0.052 | 24.644 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 127 | ARG | 1 | 0.862 | 1.033 | 25.796 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 128 | VAL | 0 | 0.044 | -0.090 | 23.671 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 128 | VAL | 0 | -0.048 | 0.103 | 24.959 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 129 | ARG | 0 | 0.135 | -0.040 | 22.735 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 129 | ARG | 1 | 0.749 | 0.981 | 23.212 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 130 | ALA | 0 | 0.161 | -0.076 | 20.178 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 130 | ALA | 0 | -0.098 | 0.088 | 20.713 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 131 | ASN | 0 | 0.105 | -0.052 | 18.788 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 131 | ASN | 0 | -0.199 | -0.002 | 21.149 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 132 | VAL | 0 | 0.101 | -0.074 | 18.412 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 132 | VAL | 0 | -0.125 | 0.077 | 19.099 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 133 | ILE | 0 | 0.044 | -0.102 | 16.425 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 133 | ILE | 0 | -0.071 | 0.099 | 15.394 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 134 | GLU | 0 | 0.198 | -0.061 | 14.369 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 134 | GLU | -1 | -1.001 | -0.862 | 14.602 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 135 | ALA | 0 | 0.061 | -0.091 | 13.483 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 135 | ALA | 0 | -0.077 | 0.090 | 16.570 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 136 | ALA | 0 | 0.057 | -0.104 | 13.376 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 136 | ALA | 0 | -0.080 | 0.098 | 14.101 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 137 | GLU | 0 | 0.058 | -0.174 | 10.245 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 137 | GLU | -1 | -0.882 | -0.782 | 10.252 | -1.191 | -1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 138 | GLN | 0 | 0.039 | -0.081 | 8.692 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 138 | GLN | 0 | -0.105 | 0.090 | 9.370 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 139 | CYS | 0 | 0.026 | -0.126 | 9.111 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 139 | CYS | 0 | -0.121 | 0.094 | 12.531 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 140 | GLY | 0 | -0.008 | -0.100 | 9.002 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 141 | VAL | 0 | 0.094 | -0.019 | 9.657 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 141 | VAL | 0 | -0.044 | 0.147 | 13.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 142 | LEU | 0 | 0.056 | -0.105 | 13.166 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 142 | LEU | 0 | -0.072 | 0.111 | 10.331 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 143 | GLY | 0 | 0.010 | -0.096 | 13.967 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 144 | ILE | 0 | 0.088 | -0.025 | 17.407 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 144 | ILE | 0 | -0.103 | 0.119 | 15.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 145 | PRO | 0 | -0.008 | -0.101 | 18.487 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 146 | ALA | 0 | 0.099 | -0.002 | 21.725 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 146 | ALA | 0 | -0.039 | 0.133 | 25.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 147 | VAL | 0 | 0.070 | -0.109 | 24.994 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 147 | VAL | 0 | -0.139 | 0.074 | 24.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 148 | GLU | 0 | 0.086 | -0.095 | 26.788 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 148 | GLU | -1 | -0.949 | -0.839 | 29.606 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 149 | GLU | 0 | 0.038 | -0.149 | 30.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 149 | GLU | -1 | -0.933 | -0.811 | 32.210 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 150 | PRO | 0 | -0.028 | -0.116 | 33.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 151 | ARG | 0 | 0.045 | -0.022 | 35.145 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 151 | ARG | 1 | 0.856 | 1.052 | 36.917 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 152 | LYS | 0 | 0.059 | -0.080 | 38.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 152 | LYS | 1 | 0.748 | 0.997 | 42.216 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 153 | LEU | 0 | 0.118 | -0.088 | 39.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 153 | LEU | 0 | -0.085 | 0.091 | 38.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 154 | GLU | 0 | 0.040 | -0.128 | 40.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 154 | GLU | -1 | -0.830 | -0.775 | 44.201 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 155 | ASP | 0 | 0.118 | -0.092 | 42.900 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 155 | ASP | -1 | -0.987 | -0.868 | 41.854 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 156 | LEU | 0 | 0.029 | -0.091 | 38.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 156 | LEU | 0 | -0.104 | 0.083 | 36.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 157 | LEU | 0 | 0.106 | -0.075 | 40.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 157 | LEU | 0 | -0.099 | 0.078 | 40.427 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 158 | ILE | 0 | 0.045 | -0.081 | 42.271 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 158 | ILE | 0 | -0.102 | 0.085 | 45.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 159 | ASP | 0 | 0.039 | -0.121 | 42.967 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 159 | ASP | -1 | -0.909 | -0.827 | 41.192 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 160 | TRP | 0 | 0.077 | -0.093 | 39.764 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 160 | TRP | 0 | -0.123 | 0.078 | 34.132 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 161 | PRO | 0 | -0.002 | -0.089 | 36.597 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 162 | ARG | 0 | 0.095 | -0.010 | 38.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 162 | ARG | 1 | 0.805 | 1.037 | 42.606 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 163 | ASP | 0 | 0.065 | -0.070 | 38.196 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 163 | ASP | -1 | -0.906 | -0.838 | 36.299 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 164 | ARG | 0 | 0.104 | -0.087 | 35.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 164 | ARG | 1 | 0.638 | 0.942 | 30.004 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 165 | ARG | 0 | 0.149 | -0.080 | 35.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 165 | ARG | 1 | 0.682 | 0.991 | 35.761 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 166 | ILE | 0 | 0.044 | -0.111 | 34.945 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 166 | ILE | 0 | -0.083 | 0.088 | 35.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 167 | VAL | 0 | 0.134 | -0.082 | 34.573 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 167 | VAL | 0 | -0.091 | 0.113 | 33.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 168 | PHE | 0 | 0.036 | -0.075 | 34.975 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 168 | PHE | 0 | -0.060 | 0.078 | 37.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 169 | CYS | 0 | 0.131 | -0.111 | 36.301 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 169 | CYS | 0 | -0.126 | 0.090 | 34.652 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 170 | ASP | 0 | 0.062 | -0.107 | 37.363 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 170 | ASP | -1 | -0.911 | -0.829 | 41.474 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 171 | GLU | 0 | 0.044 | -0.127 | 40.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 171 | GLU | -1 | -0.957 | -0.817 | 42.789 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 172 | GLY | 0 | -0.042 | -0.110 | 42.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 173 | ASN | 0 | 0.104 | 0.024 | 43.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 173 | ASN | 0 | -0.151 | 0.031 | 45.853 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 174 | ASP | 0 | 0.115 | -0.042 | 46.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 174 | ASP | -1 | -0.952 | -0.843 | 47.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 175 | SER | 0 | 0.033 | -0.112 | 43.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 175 | SER | 0 | -0.040 | 0.071 | 42.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 176 | GLN | 0 | 0.014 | -0.109 | 40.435 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 176 | GLN | 0 | -0.113 | 0.075 | 39.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 177 | ASN | 0 | 0.128 | -0.083 | 37.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 177 | ASN | 0 | -0.104 | 0.069 | 36.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 178 | PRO | 0 | 0.026 | -0.084 | 33.801 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 179 | LEU | 0 | 0.053 | 0.024 | 34.675 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 179 | LEU | 0 | -0.050 | 0.098 | 31.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 180 | PRO | 0 | 0.050 | -0.109 | 35.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 181 | ILE | 0 | 0.082 | 0.024 | 38.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 181 | ILE | 0 | -0.076 | 0.089 | 38.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 182 | LEU | 0 | 0.063 | -0.104 | 34.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 182 | LEU | 0 | -0.102 | 0.079 | 31.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 183 | GLU | 0 | 0.122 | -0.095 | 35.754 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 183 | GLU | -1 | -1.031 | -0.869 | 35.244 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 184 | GLY | 0 | -0.077 | -0.126 | 36.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 185 | ILE | 0 | 0.052 | 0.002 | 36.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 185 | ILE | 0 | -0.121 | 0.080 | 35.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 186 | ALA | 0 | 0.140 | -0.082 | 36.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 186 | ALA | 0 | -0.107 | 0.087 | 39.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 187 | GLU | 0 | -0.025 | -0.162 | 36.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 187 | GLU | -1 | -0.848 | -0.755 | 36.348 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 188 | ARG | 0 | 0.089 | -0.082 | 33.211 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 188 | ARG | 1 | 0.852 | 1.036 | 30.726 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 189 | ARG | 0 | 0.072 | -0.093 | 31.382 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 189 | ARG | 1 | 0.732 | 1.013 | 31.367 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 190 | LEU | 0 | 0.105 | -0.094 | 30.862 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 190 | LEU | 0 | -0.025 | 0.124 | 29.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 191 | ALA | 0 | 0.130 | -0.071 | 30.751 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 191 | ALA | 0 | -0.070 | 0.092 | 32.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 192 | LEU | 0 | 0.100 | -0.087 | 30.543 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 192 | LEU | 0 | -0.135 | 0.111 | 28.793 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 193 | LEU | 0 | 0.115 | -0.096 | 31.709 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 193 | LEU | 0 | -0.138 | 0.090 | 35.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 194 | ILE | 0 | -0.027 | -0.152 | 32.684 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 194 | ILE | 0 | -0.080 | 0.129 | 30.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 195 | GLY | 0 | 0.061 | -0.086 | 34.013 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 196 | PRO | 0 | 0.046 | 0.002 | 35.173 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 197 | GLU | 0 | 0.037 | -0.036 | 36.974 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 197 | GLU | -1 | -0.858 | -0.783 | 35.607 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 198 | GLY | 0 | -0.045 | -0.111 | 37.735 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 199 | GLY | 0 | 0.021 | 0.014 | 39.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 200 | PHE | 0 | 0.073 | -0.001 | 40.732 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 200 | PHE | 0 | -0.065 | 0.100 | 37.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 201 | SER | 0 | 0.069 | -0.067 | 42.890 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 201 | SER | 0 | -0.056 | 0.030 | 46.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 202 | GLU | 0 | 0.096 | -0.111 | 46.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 202 | GLU | -1 | -0.899 | -0.787 | 48.982 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 203 | ALA | 0 | 0.137 | -0.083 | 49.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 203 | ALA | 0 | -0.077 | 0.095 | 49.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 204 | GLU | 0 | 0.045 | -0.105 | 44.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 204 | GLU | -1 | -0.776 | -0.721 | 43.276 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 205 | ARG | 0 | 0.068 | -0.103 | 44.897 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 205 | ARG | 1 | 0.755 | 1.015 | 44.234 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 206 | ASP | 0 | 0.192 | -0.088 | 45.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 206 | ASP | -1 | -1.001 | -0.821 | 50.218 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 207 | LEU | 0 | 0.070 | -0.124 | 47.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 207 | LEU | 0 | -0.145 | 0.086 | 45.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 208 | LEU | 0 | 0.077 | -0.079 | 43.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 208 | LEU | 0 | -0.091 | 0.083 | 40.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 209 | ARG | 0 | 0.079 | -0.096 | 44.182 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 209 | ARG | 1 | 0.761 | 1.003 | 45.632 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 210 | SER | 0 | 0.002 | -0.050 | 46.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 210 | SER | 0 | -0.091 | 0.029 | 47.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 211 | ARG | 0 | -0.047 | -0.153 | 44.453 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 211 | ARG | 1 | 0.862 | 1.036 | 43.451 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 212 | ASP | 0 | 0.117 | -0.072 | 44.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 212 | ASP | -1 | -0.944 | -0.846 | 45.554 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 213 | PHE | 0 | 0.056 | -0.059 | 41.535 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 213 | PHE | 0 | -0.084 | 0.074 | 40.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 214 | VAL | 0 | 0.044 | -0.131 | 39.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 214 | VAL | 0 | -0.096 | 0.115 | 39.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 215 | THR | 0 | 0.003 | -0.085 | 39.167 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 215 | THR | 0 | -0.032 | 0.075 | 38.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 216 | ALA | 0 | 0.173 | -0.083 | 38.525 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 216 | ALA | 0 | -0.078 | 0.116 | 41.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 217 | ILE | 0 | -0.015 | -0.131 | 36.819 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 217 | ILE | 0 | -0.070 | 0.103 | 33.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 218 | PRO | 0 | 0.062 | -0.039 | 38.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 219 | LEU | 0 | -0.006 | -0.041 | 34.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 219 | LEU | 0 | -0.071 | 0.105 | 32.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 220 | GLY | 0 | 0.023 | -0.101 | 35.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 221 | PRO | 0 | 0.016 | -0.011 | 37.222 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 222 | ARG | 0 | 0.058 | 0.027 | 37.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 222 | ARG | 1 | 0.890 | 1.046 | 34.181 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 223 | ILE | 0 | 0.123 | -0.063 | 37.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 223 | ILE | 0 | -0.064 | 0.109 | 37.373 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 224 | LEU | 0 | -0.019 | -0.158 | 33.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 224 | LEU | 0 | -0.030 | 0.134 | 31.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 225 | ARG | 0 | 0.133 | -0.069 | 33.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 225 | ARG | 1 | 0.876 | 1.057 | 31.469 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 226 | ALA | 0 | 0.115 | -0.092 | 32.288 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 226 | ALA | 0 | -0.024 | 0.132 | 32.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 227 | ASP | 0 | 0.105 | -0.100 | 28.560 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 227 | ASP | -1 | -0.892 | -0.845 | 27.550 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 228 | THR | 0 | -0.042 | -0.090 | 27.333 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 228 | THR | 0 | -0.121 | 0.027 | 28.822 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 229 | ALA | 0 | 0.145 | -0.075 | 28.484 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 229 | ALA | 0 | -0.071 | 0.103 | 32.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 230 | ALA | 0 | 0.106 | -0.087 | 28.058 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 230 | ALA | 0 | -0.089 | 0.111 | 27.485 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 231 | VAL | 0 | 0.092 | -0.098 | 24.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 231 | VAL | 0 | -0.066 | 0.099 | 22.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 232 | ALA | 0 | 0.077 | -0.085 | 25.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 232 | ALA | 0 | -0.082 | 0.084 | 28.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 233 | ALA | 0 | 0.094 | -0.095 | 27.974 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 233 | ALA | 0 | -0.033 | 0.093 | 30.107 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 234 | MET | 0 | 0.040 | -0.110 | 25.494 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 234 | MET | 0 | -0.091 | 0.109 | 24.562 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 235 | ALA | 0 | 0.152 | -0.062 | 24.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 235 | ALA | 0 | -0.097 | 0.086 | 24.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 236 | VAL | 0 | 0.015 | -0.115 | 25.515 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 236 | VAL | 0 | -0.089 | 0.094 | 29.543 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 237 | ILE | 0 | 0.107 | -0.055 | 28.780 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 237 | ILE | 0 | -0.069 | 0.084 | 28.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 238 | GLN | 0 | 0.089 | -0.108 | 24.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 238 | GLN | 0 | -0.103 | 0.085 | 22.269 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 239 | ALA | 0 | 0.068 | -0.111 | 25.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 239 | ALA | 0 | -0.075 | 0.091 | 25.898 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 240 | THR | 0 | -0.031 | -0.091 | 26.586 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 240 | THR | 0 | -0.066 | 0.032 | 30.604 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 241 | LEU | 0 | -0.038 | -0.141 | 29.290 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 241 | LEU | 0 | -0.016 | 0.138 | 30.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 242 | GLY | 0 | -0.033 | -0.098 | 26.134 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 243 | ASP | 0 | 0.025 | -0.006 | 22.176 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 243 | ASP | -1 | -0.904 | -0.826 | 21.201 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 244 | TRP | 0 | 0.066 | -0.090 | 21.289 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 244 | TRP | 0 | -0.085 | 0.079 | 20.236 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 245 | ARG | 0 | -0.090 | -0.142 | 22.597 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 245 | ARG | 1 | 0.885 | 0.959 | 26.142 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |