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: 3J64L
Calculation Name: 2VV5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2VV5
Chain ID: A
UniProt ID: P0C0S1
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 256 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2459940.875258 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2363799.110221 |
| FMO2-HF: Total energy | -96141.765037 |
| FMO2-MP2: Total energy | -96425.314482 |
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:25:LEU)
Summations of interaction energy for
fragment #1(A:25:LEU)
| 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. |
| -4.102 | 0.522 | 0.618 | -1.828 | -3.414 | 0 |
Interaction energy analysis for fragmet #1(A:25:LEU)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 27 | TYR | 0 | 0.002 | 0.006 | 2.965 | -4.075 | -0.504 | 0.287 | -1.481 | -2.377 | 0.000 |
| 4 | A | 28 | ALA | 0 | -0.009 | 0.000 | 2.741 | -0.632 | 0.270 | 0.332 | -0.333 | -0.901 | 0.000 |
| 5 | A | 29 | VAL | 0 | 0.029 | 0.016 | 4.414 | -0.044 | 0.107 | -0.001 | -0.014 | -0.136 | 0.000 |
| 6 | A | 30 | ASN | 0 | -0.026 | -0.033 | 7.490 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 31 | ILE | 0 | 0.042 | 0.025 | 6.660 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 32 | VAL | 0 | 0.023 | 0.009 | 8.811 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 33 | ALA | 0 | -0.010 | -0.007 | 11.269 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 34 | ALA | 0 | 0.014 | 0.007 | 12.697 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 35 | LEU | 0 | 0.009 | 0.006 | 13.537 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 36 | ALA | 0 | 0.006 | 0.011 | 15.628 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 37 | ILE | 0 | 0.002 | -0.003 | 17.369 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 38 | ILE | 0 | 0.040 | 0.020 | 17.710 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 39 | ILE | 0 | -0.012 | 0.004 | 19.072 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 40 | VAL | 0 | 0.017 | 0.002 | 21.648 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 41 | GLY | 0 | 0.048 | 0.017 | 22.921 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 42 | LEU | 0 | -0.017 | -0.023 | 23.366 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 43 | ILE | 0 | -0.034 | -0.016 | 25.752 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 44 | ILE | 0 | 0.014 | 0.006 | 27.334 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 45 | ALA | 0 | 0.016 | 0.013 | 28.652 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 46 | ARG | 1 | 0.908 | 0.951 | 29.818 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 47 | MET | 0 | -0.015 | 0.000 | 32.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 48 | ILE | 0 | 0.033 | 0.025 | 32.121 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 49 | SER | 0 | -0.030 | -0.034 | 34.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 50 | ASN | 0 | 0.020 | 0.017 | 36.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 51 | ALA | 0 | -0.021 | -0.009 | 37.792 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 52 | VAL | 0 | -0.010 | 0.010 | 38.693 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 53 | ASN | 0 | 0.004 | -0.025 | 40.962 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 54 | ARG | 1 | 0.989 | 0.998 | 42.391 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 55 | LEU | 0 | -0.002 | 0.001 | 43.864 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 56 | MET | 0 | -0.015 | 0.004 | 43.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 57 | ILE | 0 | 0.025 | 0.009 | 45.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 58 | SER | 0 | -0.103 | -0.049 | 48.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 59 | ARG | 1 | 0.903 | 0.962 | 50.154 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 60 | LYS | 1 | 1.000 | 0.980 | 51.586 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 61 | ILE | 0 | -0.096 | -0.037 | 47.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 62 | ASP | -1 | -0.699 | -0.858 | 50.430 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 63 | ALA | 0 | -0.020 | 0.001 | 48.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 64 | THR | 0 | 0.034 | 0.012 | 46.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 65 | VAL | 0 | -0.026 | -0.011 | 45.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 66 | ALA | 0 | -0.010 | -0.007 | 45.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 67 | ASP | -1 | -0.832 | -0.915 | 42.217 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 68 | PHE | 0 | -0.033 | -0.016 | 40.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 69 | LEU | 0 | 0.028 | -0.001 | 40.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 70 | SER | 0 | -0.022 | -0.006 | 39.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 71 | ALA | 0 | -0.042 | -0.030 | 36.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 72 | LEU | 0 | 0.007 | 0.005 | 35.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 73 | VAL | 0 | 0.014 | 0.015 | 34.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 74 | ARG | 1 | 0.927 | 0.979 | 32.557 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 75 | TYR | 0 | -0.010 | -0.031 | 31.026 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 76 | GLY | 0 | 0.052 | 0.043 | 30.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 77 | ILE | 0 | 0.014 | -0.003 | 28.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 78 | ILE | 0 | -0.025 | -0.012 | 26.310 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 79 | ALA | 0 | 0.028 | 0.023 | 25.616 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 80 | PHE | 0 | 0.007 | -0.003 | 25.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 81 | THR | 0 | -0.060 | -0.020 | 22.020 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 82 | LEU | 0 | 0.005 | -0.006 | 21.110 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 83 | ILE | 0 | 0.007 | 0.013 | 20.727 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 84 | ALA | 0 | -0.015 | -0.006 | 20.638 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 85 | ALA | 0 | -0.022 | -0.010 | 17.610 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 86 | LEU | 0 | 0.031 | 0.005 | 15.960 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 87 | GLY | 0 | 0.015 | 0.019 | 15.780 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 88 | ARG | 1 | 0.899 | 0.959 | 13.834 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 89 | VAL | 0 | -0.034 | -0.024 | 10.249 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 90 | GLY | 0 | 0.029 | 0.031 | 12.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 91 | VAL | 0 | 0.006 | -0.003 | 14.369 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 92 | GLN | 0 | 0.020 | 0.012 | 17.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 93 | THR | 0 | 0.017 | 0.016 | 19.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 94 | ALA | 0 | -0.010 | -0.018 | 22.395 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 95 | SER | 0 | 0.043 | 0.016 | 20.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 96 | VAL | 0 | 0.018 | 0.012 | 21.153 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 97 | ILE | 0 | 0.002 | 0.000 | 23.783 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 98 | ALA | 0 | 0.000 | 0.013 | 26.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 99 | VAL | 0 | 0.023 | 0.005 | 23.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 100 | LEU | 0 | -0.010 | -0.009 | 25.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 101 | GLY | 0 | 0.031 | 0.031 | 27.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 102 | ALA | 0 | 0.004 | 0.005 | 29.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 103 | ALA | 0 | -0.007 | -0.005 | 28.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 104 | GLY | 0 | 0.014 | -0.002 | 30.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 105 | LEU | 0 | 0.002 | 0.010 | 33.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 106 | VAL | 0 | -0.001 | -0.010 | 33.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 107 | VAL | 0 | -0.021 | -0.016 | 33.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 108 | GLY | 0 | -0.004 | -0.009 | 36.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 109 | LEU | 0 | -0.040 | -0.022 | 38.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 110 | ALA | 0 | 0.000 | 0.009 | 38.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 111 | LEU | 0 | -0.040 | -0.011 | 38.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 112 | GLN | 0 | 0.053 | 0.015 | 41.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 113 | GLY | 0 | 0.048 | 0.046 | 44.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 114 | SER | 0 | -0.005 | -0.007 | 44.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 115 | LEU | 0 | 0.034 | 0.024 | 42.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 116 | SER | 0 | -0.051 | -0.033 | 45.591 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 117 | ASN | 0 | 0.025 | 0.007 | 49.052 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 118 | LEU | 0 | -0.001 | -0.001 | 44.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 119 | ALA | 0 | -0.023 | -0.009 | 48.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 120 | ALA | 0 | 0.014 | 0.009 | 50.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 121 | GLY | 0 | 0.031 | 0.015 | 52.396 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 122 | VAL | 0 | -0.004 | -0.004 | 49.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 123 | LEU | 0 | 0.023 | 0.014 | 53.126 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 124 | LEU | 0 | 0.030 | 0.007 | 55.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 125 | VAL | 0 | 0.025 | 0.008 | 54.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 126 | MET | 0 | -0.107 | -0.043 | 55.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 127 | PHE | 0 | 0.002 | -0.003 | 57.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 128 | ARG | 1 | 0.801 | 0.921 | 58.852 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 129 | PRO | 0 | 0.010 | 0.018 | 61.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 130 | PHE | 0 | 0.066 | 0.017 | 60.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 131 | ARG | 1 | 0.794 | 0.897 | 63.412 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 132 | ALA | 0 | 0.008 | -0.009 | 62.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 133 | GLY | 0 | 0.012 | -0.001 | 64.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 134 | GLU | -1 | -0.748 | -0.837 | 67.549 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 135 | TYR | 0 | 0.007 | 0.007 | 68.366 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 136 | VAL | 0 | -0.011 | -0.020 | 65.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 137 | ASP | -1 | -0.820 | -0.929 | 68.700 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 138 | LEU | 0 | -0.054 | -0.025 | 62.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 139 | GLY | 0 | 0.003 | -0.001 | 64.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 140 | GLY | 0 | -0.027 | -0.013 | 65.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 141 | VAL | 0 | -0.011 | 0.003 | 64.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 142 | ALA | 0 | 0.038 | 0.004 | 67.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 143 | GLY | 0 | 0.021 | -0.001 | 67.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 144 | THR | 0 | -0.030 | -0.007 | 68.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 145 | VAL | 0 | -0.024 | -0.002 | 62.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 146 | LEU | 0 | -0.045 | -0.021 | 61.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 147 | SER | 0 | -0.008 | -0.038 | 57.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 148 | VAL | 0 | 0.007 | 0.018 | 55.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 149 | GLN | 0 | -0.031 | -0.013 | 52.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 150 | ILE | 0 | 0.013 | 0.007 | 45.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 151 | PHE | 0 | 0.042 | 0.010 | 44.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 152 | SER | 0 | 0.046 | 0.040 | 50.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 153 | THR | 0 | -0.009 | 0.002 | 54.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 154 | THR | 0 | 0.021 | 0.023 | 57.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 155 | MET | 0 | -0.012 | 0.017 | 60.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 156 | ARG | 1 | 0.989 | 0.986 | 63.877 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 157 | THR | 0 | -0.015 | -0.035 | 66.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 158 | ALA | 0 | 0.021 | 0.004 | 69.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 159 | ASP | -1 | -0.780 | -0.839 | 71.722 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 160 | GLY | 0 | -0.012 | -0.003 | 69.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 161 | LYS | 1 | 0.854 | 0.912 | 66.379 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 162 | ILE | 0 | -0.027 | -0.012 | 60.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 163 | ILE | 0 | 0.010 | 0.002 | 61.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 164 | VAL | 0 | 0.003 | -0.006 | 55.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 165 | ILE | 0 | 0.004 | 0.007 | 58.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 166 | PRO | 0 | 0.018 | 0.006 | 53.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 167 | ASN | 0 | 0.011 | -0.028 | 52.630 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 168 | GLY | 0 | 0.019 | -0.003 | 53.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 169 | LYS | 1 | 0.880 | 0.958 | 54.504 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 170 | ILE | 0 | -0.043 | -0.030 | 57.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 171 | ILE | 0 | -0.016 | -0.007 | 55.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 172 | ALA | 0 | -0.021 | 0.007 | 57.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 173 | GLY | 0 | 0.004 | 0.011 | 59.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 174 | ASN | 0 | -0.022 | -0.016 | 62.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 175 | ILE | 0 | -0.012 | -0.009 | 62.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 176 | ILE | 0 | 0.004 | 0.023 | 66.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 177 | ASN | 0 | -0.051 | -0.058 | 68.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 178 | PHE | 0 | -0.007 | -0.021 | 70.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 179 | SER | 0 | 0.006 | -0.002 | 71.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 180 | ARG | 1 | 0.883 | 0.960 | 67.865 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 181 | GLU | -1 | -0.913 | -0.941 | 72.739 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 182 | PRO | 0 | 0.000 | -0.002 | 76.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 183 | VAL | 0 | 0.015 | 0.009 | 78.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 184 | ARG | 1 | 0.933 | 0.966 | 77.623 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 185 | ARG | 1 | 0.870 | 0.922 | 82.234 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 186 | ASN | 0 | -0.021 | 0.000 | 84.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 187 | GLU | -1 | -0.821 | -0.915 | 86.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 188 | PHE | 0 | -0.023 | -0.010 | 88.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 189 | ILE | 0 | 0.013 | 0.003 | 89.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 190 | ILE | 0 | -0.012 | 0.006 | 92.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 191 | GLY | 0 | 0.036 | 0.026 | 96.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 192 | VAL | 0 | -0.025 | -0.023 | 98.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 193 | ALA | 0 | 0.049 | 0.021 | 101.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 194 | TYR | 0 | -0.001 | -0.036 | 101.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 195 | ASP | -1 | -0.958 | -0.961 | 106.247 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 196 | SER | 0 | -0.021 | -0.018 | 106.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 197 | ASP | -1 | -0.852 | -0.922 | 108.283 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 198 | ILE | 0 | 0.019 | -0.008 | 104.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 199 | ASP | -1 | -0.823 | -0.914 | 105.629 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 200 | GLN | 0 | -0.013 | -0.004 | 107.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 201 | VAL | 0 | 0.015 | 0.006 | 101.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 202 | LYS | 1 | 0.823 | 0.900 | 102.003 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 203 | GLN | 0 | 0.054 | 0.043 | 102.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 204 | ILE | 0 | 0.032 | 0.028 | 102.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 205 | LEU | 0 | 0.024 | 0.015 | 97.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 206 | THR | 0 | -0.031 | -0.038 | 99.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 207 | ASN | 0 | -0.049 | -0.047 | 100.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 208 | ILE | 0 | -0.039 | 0.016 | 97.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 209 | ILE | 0 | 0.000 | -0.011 | 95.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 210 | GLN | 0 | -0.004 | -0.005 | 96.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 211 | SER | 0 | -0.033 | -0.015 | 98.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 212 | GLU | -1 | -0.794 | -0.847 | 93.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 213 | ASP | -1 | -0.875 | -0.935 | 94.219 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 214 | ARG | 1 | 0.696 | 0.795 | 89.082 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 215 | ILE | 0 | -0.072 | -0.010 | 89.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 216 | LEU | 0 | -0.008 | -0.015 | 86.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 217 | LYS | 1 | 0.816 | 0.889 | 90.709 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 218 | ASP | -1 | -0.935 | -0.952 | 89.879 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 219 | ARG | 1 | 0.886 | 0.952 | 82.541 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 220 | GLU | -1 | -0.790 | -0.886 | 88.573 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 221 | MET | 0 | 0.024 | 0.010 | 91.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 222 | THR | 0 | -0.082 | -0.023 | 92.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 223 | VAL | 0 | 0.047 | 0.034 | 94.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 224 | ARG | 1 | 0.919 | 0.944 | 96.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 225 | LEU | 0 | 0.002 | 0.027 | 97.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 226 | ASN | 0 | -0.065 | -0.038 | 92.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 227 | GLU | -1 | -0.878 | -0.934 | 93.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 228 | LEU | 0 | -0.017 | 0.010 | 96.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 229 | GLY | 0 | 0.069 | 0.037 | 97.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 230 | ALA | 0 | -0.035 | -0.011 | 96.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 231 | SER | 0 | 0.005 | -0.014 | 98.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 232 | SER | 0 | -0.041 | -0.026 | 97.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 233 | ILE | 0 | -0.010 | 0.027 | 99.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 234 | ASN | 0 | -0.010 | -0.001 | 94.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 235 | PHE | 0 | 0.037 | -0.006 | 97.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 236 | VAL | 0 | -0.034 | -0.009 | 91.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 237 | VAL | 0 | 0.028 | 0.005 | 93.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 238 | ARG | 1 | 0.771 | 0.870 | 89.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 239 | VAL | 0 | 0.027 | 0.016 | 89.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 240 | TRP | 0 | -0.018 | -0.021 | 82.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 241 | SER | 0 | 0.060 | 0.020 | 85.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 242 | ASN | 0 | 0.005 | -0.008 | 83.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 243 | SER | 0 | -0.032 | -0.038 | 78.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 244 | GLY | 0 | -0.057 | -0.021 | 80.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 245 | ASP | -1 | -0.810 | -0.902 | 81.440 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 246 | LEU | 0 | -0.056 | -0.007 | 81.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 247 | GLN | 0 | 0.019 | 0.013 | 82.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 248 | ASN | 0 | 0.023 | -0.006 | 84.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 249 | VAL | 0 | 0.040 | 0.031 | 87.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 250 | TYR | 0 | -0.038 | -0.010 | 87.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 251 | TRP | 0 | 0.021 | -0.017 | 83.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 252 | ASP | -1 | -0.807 | -0.878 | 89.897 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 253 | VAL | 0 | -0.013 | -0.017 | 92.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 254 | LEU | 0 | -0.013 | 0.004 | 91.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 255 | GLU | -1 | -0.837 | -0.897 | 93.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 256 | ARG | 1 | 0.814 | 0.895 | 95.894 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 257 | ILE | 0 | 0.013 | 0.005 | 95.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 258 | LYS | 1 | 0.787 | 0.879 | 97.766 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 259 | ARG | 1 | 0.823 | 0.886 | 98.238 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 260 | GLU | -1 | -0.825 | -0.910 | 101.838 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 261 | PHE | 0 | 0.022 | -0.008 | 101.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 262 | ASP | -1 | -0.795 | -0.865 | 103.427 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 263 | ALA | 0 | -0.055 | -0.029 | 105.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 264 | ALA | 0 | -0.044 | -0.022 | 107.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 265 | GLY | 0 | -0.024 | -0.005 | 108.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 266 | ILE | 0 | -0.042 | -0.013 | 104.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 267 | SER | 0 | 0.004 | 0.003 | 105.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 268 | PHE | 0 | -0.006 | -0.007 | 98.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 269 | PRO | 0 | -0.036 | 0.008 | 100.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 270 | TYR | 0 | 0.012 | -0.003 | 99.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 271 | PRO | 0 | -0.002 | -0.009 | 97.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 272 | GLN | 0 | -0.018 | -0.015 | 100.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 273 | MET | 0 | -0.025 | -0.025 | 100.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 274 | ASP | -1 | -0.879 | -0.903 | 104.612 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 275 | VAL | 0 | -0.062 | -0.042 | 106.536 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 276 | ASN | 0 | -0.011 | -0.011 | 108.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 277 | PHE | 0 | -0.021 | -0.018 | 110.899 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 278 | LYS | 1 | 0.989 | 0.986 | 110.795 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 279 | ARG | 1 | 0.959 | 0.991 | 113.865 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 280 | VAL | 0 | 0.035 | 0.027 | 112.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |