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: 2LGYR
Calculation Name: 1HF2-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1HF2
Chain ID: A
UniProt ID: Q9X0D7
Base Structure: X-ray
Registration Date: 2025-07-08
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 | 368 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2044540.039403 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1971052.015271 |
| FMO2-HF: Total energy | -73488.024132 |
| FMO2-MP2: Total energy | -73704.15571 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
| -40.902 | -42.95 | 16.796 | -7.923 | -6.824 | 0.083 |
Interaction energy analysis for fragmet #1(A:1: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 | 2 | VAL | 0 | -0.018 | 0.140 | 3.460 | -0.364 | -0.180 | 0.005 | 0.062 | -0.250 | 0.000 |
| 5 | A | 3 | ASP | 0 | 0.076 | -0.110 | 3.797 | -0.685 | 0.826 | -0.021 | -0.808 | -0.683 | 0.000 |
| 6 | A | 3 | ASP | -1 | -0.901 | -0.815 | 5.086 | 3.804 | 3.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 4 | PHE | 0 | 0.078 | -0.083 | 6.424 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 4 | PHE | 0 | -0.020 | 0.123 | 10.115 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 5 | LYS | 0 | 0.039 | -0.090 | 10.194 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 5 | LYS | 1 | 0.868 | 1.057 | 8.042 | -3.577 | -3.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 6 | MET | 0 | 0.163 | -0.081 | 12.297 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 6 | MET | 0 | -0.077 | 0.134 | 16.842 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | THR | 0 | -0.083 | -0.105 | 16.058 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 7 | THR | 0 | -0.046 | 0.056 | 14.785 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 8 | LYS | 0 | 0.151 | -0.042 | 17.566 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 8 | LYS | 1 | 0.899 | 1.045 | 21.072 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 9 | GLU | 0 | 0.022 | -0.096 | 18.954 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 9 | GLU | -1 | -0.855 | -0.767 | 18.017 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 10 | GLY | 0 | 0.013 | -0.094 | 19.520 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 11 | LEU | 0 | 0.096 | -0.021 | 16.051 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 11 | LEU | 0 | -0.026 | 0.137 | 15.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 12 | VAL | 0 | 0.028 | -0.135 | 13.650 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 12 | VAL | 0 | -0.069 | 0.101 | 12.134 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 13 | LEU | 0 | 0.102 | -0.089 | 10.207 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 13 | LEU | 0 | -0.114 | 0.110 | 8.130 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 14 | LEU | 0 | 0.126 | -0.103 | 7.969 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 14 | LEU | 0 | -0.144 | 0.078 | 5.966 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 15 | ILE | 0 | 0.065 | -0.107 | 5.154 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 15 | ILE | 0 | -0.098 | 0.104 | 5.773 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 16 | LYS | 0 | 0.129 | -0.120 | 2.971 | 0.275 | -0.928 | 0.040 | 1.505 | -0.342 | 0.000 |
| 31 | A | 16 | LYS | 1 | 0.749 | 1.011 | 1.970 | -36.900 | -39.915 | 16.773 | -8.579 | -5.179 | 0.084 |
| 32 | A | 17 | ASP | 0 | 0.075 | -0.057 | 3.749 | -2.418 | -2.175 | 0.006 | -0.073 | -0.175 | -0.001 |
| 33 | A | 17 | ASP | -1 | -0.826 | -0.806 | 6.683 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 18 | TYR | 0 | -0.005 | -0.141 | 4.431 | -0.874 | -0.679 | -0.002 | -0.019 | -0.175 | 0.000 |
| 35 | A | 18 | TYR | 0 | -0.089 | 0.060 | 5.243 | -0.075 | -0.073 | -0.001 | -0.002 | 0.001 | 0.000 |
| 36 | A | 19 | GLN | 0 | 0.039 | -0.122 | 6.678 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 19 | GLN | 0 | -0.023 | 0.135 | 8.176 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 20 | ASN | 0 | 0.117 | -0.067 | 8.459 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 20 | ASN | 0 | -0.088 | 0.081 | 9.396 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 21 | LEU | 0 | 0.204 | -0.073 | 8.503 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 21 | LEU | 0 | -0.116 | 0.110 | 10.640 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 22 | GLU | 0 | 0.068 | -0.105 | 9.686 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 22 | GLU | -1 | -0.835 | -0.750 | 12.295 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 23 | GLU | 0 | 0.107 | -0.075 | 7.667 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 23 | GLU | -1 | -0.997 | -0.860 | 6.581 | -3.675 | -3.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 24 | VAL | 0 | 0.127 | -0.081 | 5.761 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 24 | VAL | 0 | -0.102 | 0.102 | 4.964 | -0.037 | -0.015 | -0.001 | -0.002 | -0.019 | 0.000 |
| 48 | A | 25 | LEU | 0 | 0.042 | -0.141 | 6.776 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 25 | LEU | 0 | -0.034 | 0.116 | 11.003 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 26 | ASN | 0 | 0.059 | -0.093 | 9.593 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 26 | ASN | 0 | -0.060 | 0.096 | 9.025 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 27 | ALA | 0 | 0.143 | -0.058 | 5.364 | 0.957 | 0.970 | -0.002 | -0.001 | -0.010 | 0.000 |
| 53 | A | 27 | ALA | 0 | -0.100 | 0.090 | 4.868 | -0.687 | -0.687 | -0.001 | -0.006 | 0.008 | 0.000 |
| 54 | A | 28 | ILE | 0 | 0.041 | -0.122 | 6.863 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 28 | ILE | 0 | -0.109 | 0.089 | 7.765 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 29 | SER | 0 | 0.010 | -0.103 | 8.993 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 29 | SER | 0 | -0.025 | 0.082 | 11.808 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 30 | ALA | 0 | 0.112 | -0.057 | 9.804 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 30 | ALA | 0 | -0.067 | 0.113 | 8.795 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 31 | ARG | 0 | 0.105 | -0.086 | 8.116 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 31 | ARG | 1 | 0.713 | 0.972 | 6.024 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 32 | ILE | 0 | -0.012 | -0.131 | 9.128 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 32 | ILE | 0 | -0.058 | 0.102 | 12.180 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 33 | THR | 0 | 0.039 | -0.092 | 12.639 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 33 | THR | 0 | -0.066 | 0.057 | 13.253 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 34 | GLN | 0 | 0.110 | -0.047 | 11.280 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 34 | GLN | 0 | -0.089 | 0.077 | 8.503 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 35 | MET | 0 | -0.035 | -0.139 | 12.692 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 35 | MET | 0 | -0.094 | 0.110 | 10.255 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 36 | GLY | 0 | 0.047 | -0.073 | 14.059 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 37 | GLY | 0 | -0.037 | -0.029 | 17.390 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 38 | PHE | 0 | 0.097 | 0.023 | 17.563 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 38 | PHE | 0 | -0.123 | 0.061 | 16.435 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 39 | PHE | 0 | 0.025 | -0.093 | 18.051 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 39 | PHE | 0 | -0.106 | 0.052 | 13.584 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 40 | ALA | 0 | 0.153 | -0.075 | 19.153 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 40 | ALA | 0 | -0.084 | 0.111 | 23.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 41 | LYS | 0 | 0.072 | -0.089 | 21.624 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 41 | LYS | 1 | 0.840 | 1.042 | 23.799 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 42 | GLY | 0 | -0.037 | -0.126 | 22.899 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 43 | ASP | 0 | 0.105 | -0.009 | 20.648 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 43 | ASP | -1 | -0.907 | -0.776 | 19.910 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 44 | ARG | 0 | 0.070 | -0.090 | 20.239 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 44 | ARG | 1 | 0.854 | 1.045 | 21.382 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 45 | ILE | 0 | -0.030 | -0.122 | 16.052 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 45 | ILE | 0 | -0.037 | 0.112 | 13.714 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 46 | SER | 0 | 0.047 | -0.073 | 16.238 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 46 | SER | 0 | -0.018 | 0.078 | 15.961 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 47 | LEU | 0 | 0.127 | -0.076 | 12.685 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 47 | LEU | 0 | -0.113 | 0.099 | 11.014 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 48 | MET | 0 | 0.138 | -0.083 | 11.163 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 48 | MET | 0 | -0.132 | 0.103 | 10.570 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 49 | ILE | 0 | 0.066 | -0.091 | 8.529 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 49 | ILE | 0 | -0.071 | 0.090 | 8.306 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 50 | GLU | 0 | 0.182 | -0.063 | 7.621 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 50 | GLU | -1 | -0.994 | -0.841 | 6.093 | 2.898 | 2.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 51 | ASN | 0 | 0.163 | -0.026 | 8.922 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 51 | ASN | 0 | -0.126 | 0.059 | 10.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 52 | HIS | 0 | 0.025 | -0.151 | 11.090 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 52 | HIS | 0 | -0.064 | 0.108 | 12.891 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 53 | ASN | 0 | 0.101 | -0.092 | 12.908 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 53 | ASN | 0 | -0.086 | 0.073 | 16.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 54 | LYS | 0 | 0.132 | -0.065 | 13.575 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 54 | LYS | 1 | 0.680 | 0.969 | 10.080 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 55 | HIS | 0 | 0.033 | -0.100 | 11.776 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 55 | HIS | 1 | 0.739 | 1.001 | 9.216 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 56 | SER | 0 | 0.080 | -0.055 | 13.210 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 56 | SER | 0 | -0.014 | 0.093 | 17.110 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 57 | GLN | 0 | 0.078 | -0.137 | 16.316 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 57 | GLN | 0 | -0.073 | 0.104 | 16.547 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 58 | ASP | 0 | 0.073 | -0.107 | 13.877 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 58 | ASP | -1 | -0.824 | -0.766 | 12.837 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 59 | ILE | 0 | 0.010 | -0.088 | 14.964 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 59 | ILE | 0 | -0.057 | 0.107 | 14.789 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 60 | PRO | 0 | 0.045 | -0.117 | 15.988 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 61 | ARG | 0 | 0.108 | 0.009 | 16.297 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 61 | ARG | 1 | 0.803 | 0.997 | 15.362 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 62 | ILE | 0 | 0.104 | -0.066 | 12.975 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 62 | ILE | 0 | -0.101 | 0.093 | 10.694 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 63 | VAL | 0 | 0.072 | -0.107 | 13.872 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 63 | VAL | 0 | -0.082 | 0.093 | 16.205 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 64 | SER | 0 | 0.016 | -0.088 | 16.677 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 64 | SER | 0 | -0.047 | 0.058 | 18.483 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 65 | HIS | 0 | 0.061 | -0.094 | 14.699 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 65 | HIS | 0 | -0.094 | 0.083 | 12.962 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 66 | LEU | 0 | 0.007 | -0.141 | 15.253 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 66 | LEU | 0 | -0.079 | 0.097 | 11.843 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 67 | ARG | 0 | 0.165 | -0.028 | 15.749 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 67 | ARG | 1 | 0.750 | 1.001 | 19.923 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 68 | ASN | 0 | 0.018 | -0.098 | 19.087 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 68 | ASN | 0 | -0.128 | 0.053 | 18.910 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 69 | LEU | 0 | 0.016 | -0.126 | 16.774 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 69 | LEU | 0 | -0.070 | 0.112 | 14.279 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 70 | GLY | 0 | -0.047 | -0.136 | 18.308 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 71 | LEU | 0 | 0.122 | 0.024 | 16.897 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 71 | LEU | 0 | -0.115 | 0.095 | 14.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 72 | GLU | 0 | 0.145 | -0.097 | 18.371 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 72 | GLU | -1 | -0.902 | -0.759 | 21.478 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 73 | VAL | 0 | 0.097 | -0.114 | 17.485 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 73 | VAL | 0 | -0.092 | 0.111 | 15.652 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 74 | SER | 0 | 0.075 | -0.071 | 18.336 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 74 | SER | 0 | -0.033 | 0.069 | 20.547 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 75 | GLN | 0 | 0.033 | -0.122 | 18.945 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 75 | GLN | 0 | -0.061 | 0.109 | 18.629 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 76 | ILE | 0 | 0.096 | -0.081 | 16.194 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 76 | ILE | 0 | -0.068 | 0.114 | 15.101 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 77 | LEU | 0 | 0.021 | -0.127 | 15.321 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 77 | LEU | 0 | -0.087 | 0.092 | 14.756 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 78 | VAL | 0 | 0.109 | -0.112 | 14.432 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 78 | VAL | 0 | -0.111 | 0.114 | 16.144 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 79 | GLY | 0 | 0.022 | -0.100 | 11.684 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 90 | LYS | 0 | 0.170 | 0.086 | 15.812 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 90 | LYS | 1 | 0.782 | 0.989 | 16.304 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 91 | VAL | 0 | 0.068 | -0.121 | 15.579 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 91 | VAL | 0 | -0.076 | 0.106 | 16.474 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 92 | GLN | 0 | 0.144 | -0.042 | 17.621 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 92 | GLN | 0 | -0.136 | 0.058 | 18.301 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 93 | SER | 0 | 0.028 | -0.060 | 18.885 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 93 | SER | 0 | -0.003 | 0.051 | 20.184 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 94 | ARG | 0 | 0.015 | -0.114 | 18.971 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 94 | ARG | 1 | 0.761 | 0.945 | 19.846 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 95 | THR | 0 | -0.006 | -0.096 | 20.452 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 95 | THR | 0 | 0.001 | 0.074 | 21.216 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 96 | THR | 0 | 0.037 | -0.074 | 21.179 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 96 | THR | 0 | -0.032 | 0.081 | 24.549 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 97 | VAL | 0 | 0.111 | -0.089 | 21.479 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 97 | VAL | 0 | -0.126 | 0.109 | 19.387 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 98 | GLU | 0 | 0.055 | -0.081 | 22.740 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 98 | GLU | -1 | -0.903 | -0.806 | 26.638 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 99 | SER | 0 | -0.003 | -0.108 | 24.692 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 99 | SER | 0 | -0.015 | 0.056 | 23.123 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 100 | THR | 0 | -0.053 | -0.054 | 25.393 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 100 | THR | 0 | -0.097 | -0.004 | 27.610 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 101 | GLY | 0 | 0.083 | -0.082 | 27.623 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 102 | LYS | 0 | 0.099 | -0.004 | 29.885 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 102 | LYS | 1 | 0.828 | 1.056 | 26.267 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 103 | VAL | 0 | 0.115 | -0.059 | 30.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 103 | VAL | 0 | -0.106 | 0.081 | 34.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 104 | ILE | 0 | -0.023 | -0.138 | 32.812 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 104 | ILE | 0 | -0.015 | 0.130 | 29.645 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 105 | LYS | 0 | 0.040 | -0.070 | 33.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 105 | LYS | 1 | 0.894 | 1.061 | 37.119 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 106 | ARG | 0 | 0.152 | -0.070 | 36.034 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 106 | ARG | 1 | 0.777 | 0.971 | 29.835 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 107 | ASN | 0 | 0.091 | -0.060 | 35.257 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 107 | ASN | 0 | -0.073 | 0.075 | 35.879 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 108 | ILE | 0 | 0.045 | -0.108 | 30.934 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 108 | ILE | 0 | -0.058 | 0.140 | 28.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 109 | ARG | 0 | 0.081 | -0.082 | 31.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 109 | ARG | 1 | 0.874 | 1.049 | 31.498 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 110 | SER | 0 | 0.133 | -0.071 | 29.631 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 110 | SER | 0 | -0.050 | 0.074 | 30.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 111 | GLY | 0 | -0.031 | -0.092 | 26.133 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 112 | GLN | 0 | 0.076 | 0.008 | 25.250 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 112 | GLN | 0 | -0.099 | 0.087 | 27.434 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 113 | THR | 0 | 0.040 | -0.096 | 22.904 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 113 | THR | 0 | -0.024 | 0.092 | 21.338 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 114 | VAL | 0 | 0.081 | -0.087 | 23.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 114 | VAL | 0 | -0.023 | 0.116 | 26.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 115 | VAL | 0 | 0.052 | -0.098 | 21.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 115 | VAL | 0 | -0.085 | 0.112 | 19.434 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 116 | HIS | 0 | 0.076 | -0.109 | 22.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 116 | HIS | 0 | -0.071 | 0.124 | 25.760 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 117 | SER | 0 | 0.090 | -0.083 | 22.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 117 | SER | 0 | -0.020 | 0.080 | 21.848 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 118 | GLY | 0 | 0.045 | -0.074 | 23.427 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 119 | ASP | 0 | 0.066 | -0.007 | 27.020 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 119 | ASP | -1 | -0.890 | -0.807 | 31.318 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 120 | VAL | 0 | 0.029 | -0.114 | 29.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 120 | VAL | 0 | -0.100 | 0.091 | 27.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 121 | ILE | 0 | 0.099 | -0.081 | 30.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 121 | ILE | 0 | -0.088 | 0.096 | 34.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 122 | VAL | 0 | 0.041 | -0.111 | 34.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 122 | VAL | 0 | -0.048 | 0.096 | 32.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 123 | PHE | 0 | 0.074 | -0.075 | 34.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 123 | PHE | 0 | -0.119 | 0.083 | 37.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 124 | GLY | 0 | 0.064 | -0.107 | 37.615 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 125 | ASN | 0 | 0.071 | 0.029 | 36.723 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 125 | ASN | 0 | -0.111 | 0.050 | 37.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 126 | VAL | 0 | 0.121 | -0.084 | 32.570 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 126 | VAL | 0 | -0.055 | 0.137 | 30.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 127 | ASN | 0 | 0.069 | -0.088 | 33.242 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 127 | ASN | 0 | -0.090 | 0.060 | 32.830 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 128 | LYS | 0 | 0.087 | -0.075 | 31.741 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 128 | LYS | 1 | 0.895 | 1.077 | 33.050 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 129 | GLY | 0 | 0.070 | -0.070 | 29.035 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 130 | ALA | 0 | 0.094 | 0.010 | 27.430 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 130 | ALA | 0 | -0.090 | 0.095 | 29.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 131 | GLU | 0 | 0.098 | -0.103 | 24.815 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 131 | GLU | -1 | -0.938 | -0.811 | 22.127 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 132 | ILE | 0 | 0.054 | -0.099 | 25.722 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 132 | ILE | 0 | -0.082 | 0.082 | 26.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 133 | LEU | 0 | 0.046 | -0.080 | 21.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 133 | LEU | 0 | -0.093 | 0.084 | 19.292 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 134 | ALA | 0 | 0.150 | -0.115 | 23.252 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 134 | ALA | 0 | -0.076 | 0.119 | 26.596 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 135 | GLY | 0 | -0.054 | -0.134 | 23.260 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 136 | GLY | 0 | 0.042 | 0.019 | 23.980 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 137 | SER | 0 | 0.134 | 0.042 | 27.702 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 137 | SER | 0 | -0.025 | 0.106 | 31.643 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 138 | VAL | 0 | 0.013 | -0.106 | 30.401 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 138 | VAL | 0 | -0.090 | 0.081 | 28.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 139 | VAL | 0 | 0.086 | -0.088 | 31.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 139 | VAL | 0 | -0.081 | 0.106 | 35.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 140 | VAL | 0 | 0.053 | -0.107 | 35.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 140 | VAL | 0 | -0.068 | 0.088 | 33.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 141 | PHE | 0 | 0.135 | -0.064 | 36.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 141 | PHE | 0 | -0.122 | 0.081 | 39.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 142 | GLY | 0 | 0.007 | -0.125 | 39.425 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 143 | LYS | 0 | 0.166 | 0.021 | 39.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 143 | LYS | 1 | 0.738 | 1.015 | 38.678 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 144 | ALA | 0 | 0.016 | -0.141 | 35.031 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 144 | ALA | 0 | -0.044 | 0.121 | 34.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 145 | GLN | 0 | 0.042 | -0.116 | 34.267 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 145 | GLN | 0 | -0.124 | 0.051 | 34.817 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 146 | GLY | 0 | 0.011 | -0.082 | 30.084 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 147 | ASN | 0 | 0.116 | 0.006 | 26.662 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 147 | ASN | 0 | -0.099 | 0.074 | 25.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 148 | ILE | 0 | 0.109 | -0.070 | 27.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 148 | ILE | 0 | -0.087 | 0.098 | 28.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 149 | ARG | 0 | 0.075 | -0.096 | 24.027 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 149 | ARG | 1 | 0.733 | 0.988 | 21.847 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 150 | ALA | 0 | 0.113 | -0.091 | 25.070 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 150 | ALA | 0 | -0.069 | 0.108 | 28.275 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 151 | GLY | 0 | 0.065 | -0.091 | 25.916 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 152 | LEU | 0 | -0.038 | -0.012 | 21.715 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 152 | LEU | 0 | -0.104 | 0.090 | 20.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 153 | ASN | 0 | 0.053 | -0.079 | 20.892 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 153 | ASN | 0 | -0.168 | 0.011 | 20.300 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 154 | GLU | 0 | 0.083 | -0.095 | 22.523 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 154 | GLU | -1 | -0.959 | -0.833 | 27.101 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 155 | GLY | 0 | -0.025 | -0.095 | 25.672 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 156 | GLY | 0 | 0.013 | -0.037 | 26.640 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 157 | GLN | 0 | 0.074 | 0.006 | 29.635 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 157 | GLN | 0 | -0.069 | 0.095 | 31.811 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 158 | ALA | 0 | 0.100 | -0.059 | 29.521 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 158 | ALA | 0 | -0.060 | 0.093 | 28.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 159 | VAL | 0 | 0.028 | -0.123 | 30.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 159 | VAL | 0 | -0.099 | 0.101 | 34.502 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 160 | VAL | 0 | 0.099 | -0.087 | 32.388 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 160 | VAL | 0 | -0.093 | 0.091 | 30.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 161 | ALA | 0 | 0.133 | -0.084 | 33.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 161 | ALA | 0 | -0.072 | 0.110 | 37.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 162 | ALA | 0 | 0.076 | -0.090 | 36.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 162 | ALA | 0 | -0.066 | 0.083 | 36.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 163 | LEU | 0 | 0.040 | -0.094 | 38.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 163 | LEU | 0 | -0.074 | 0.101 | 41.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 164 | ASP | 0 | 0.158 | -0.056 | 40.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 164 | ASP | -1 | -0.875 | -0.790 | 41.154 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 165 | LEU | 0 | 0.045 | -0.113 | 37.331 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 165 | LEU | 0 | -0.076 | 0.124 | 34.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 166 | GLN | 0 | 0.107 | -0.078 | 37.590 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 166 | GLN | 0 | -0.106 | 0.042 | 38.252 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 167 | THR | 0 | 0.044 | -0.118 | 33.013 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 167 | THR | 0 | -0.012 | 0.111 | 32.000 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 168 | SER | 0 | 0.013 | -0.068 | 31.240 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 168 | SER | 0 | -0.056 | 0.076 | 30.317 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 169 | LEU | 0 | 0.091 | -0.089 | 28.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 169 | LEU | 0 | -0.100 | 0.091 | 25.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 170 | ILE | 0 | 0.062 | -0.112 | 29.223 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 170 | ILE | 0 | -0.040 | 0.106 | 30.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 171 | GLN | 0 | 0.116 | -0.053 | 25.608 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 171 | GLN | 0 | -0.134 | 0.070 | 21.547 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 172 | ILE | 0 | 0.063 | -0.117 | 27.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 172 | ILE | 0 | -0.062 | 0.116 | 29.028 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 173 | ALA | 0 | 0.204 | -0.041 | 24.373 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 173 | ALA | 0 | -0.128 | 0.087 | 25.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 174 | GLY | 0 | -0.054 | -0.144 | 23.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 175 | PHE | 0 | 0.073 | 0.026 | 24.773 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 175 | PHE | 0 | -0.095 | 0.078 | 28.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 176 | ILE | 0 | 0.081 | -0.091 | 27.028 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 176 | ILE | 0 | -0.060 | 0.081 | 23.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 177 | THR | 0 | 0.031 | -0.080 | 28.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 177 | THR | 0 | -0.012 | 0.067 | 31.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 178 | HIS | 0 | 0.024 | -0.086 | 31.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 178 | HIS | 0 | -0.091 | 0.072 | 28.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 179 | SER | 0 | 0.039 | -0.090 | 32.938 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 179 | SER | 0 | -0.016 | 0.079 | 36.150 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 180 | LYS | 0 | 0.000 | -0.102 | 35.678 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 180 | LYS | 1 | 0.736 | 1.012 | 35.659 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 181 | GLY | 0 | 0.028 | -0.078 | 37.929 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 182 | GLU | 0 | 0.070 | -0.010 | 40.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 182 | GLU | -1 | -0.967 | -0.842 | 44.787 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 183 | GLU | 0 | 0.087 | -0.114 | 43.884 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 183 | GLU | -1 | -1.033 | -0.857 | 44.275 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 184 | ASN | 0 | 0.010 | -0.073 | 44.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 184 | ASN | 0 | -0.154 | 0.027 | 45.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 185 | VAL | 0 | 0.122 | -0.122 | 44.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 185 | VAL | 0 | -0.095 | 0.136 | 45.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 186 | PRO | 0 | 0.032 | -0.093 | 42.743 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 187 | SER | 0 | 0.019 | 0.029 | 41.022 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 187 | SER | 0 | -0.028 | 0.055 | 40.305 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 188 | ILE | 0 | 0.092 | -0.107 | 38.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 188 | ILE | 0 | -0.103 | 0.101 | 37.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 189 | ALA | 0 | 0.161 | -0.075 | 34.996 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 189 | ALA | 0 | -0.113 | 0.077 | 34.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 190 | HIS | 0 | 0.020 | -0.110 | 34.315 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 190 | HIS | 0 | -0.094 | 0.067 | 35.862 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 191 | VAL | 0 | 0.091 | -0.111 | 33.018 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 191 | VAL | 0 | -0.069 | 0.123 | 30.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 192 | LYS | 0 | 0.151 | -0.079 | 34.332 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 192 | LYS | 1 | 0.709 | 1.006 | 38.488 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 193 | GLY | 0 | -0.013 | -0.113 | 37.002 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 194 | ASN | 0 | 0.027 | 0.024 | 34.210 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 194 | ASN | 0 | -0.081 | 0.051 | 32.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 195 | ARG | 0 | 0.070 | -0.048 | 33.176 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 195 | ARG | 1 | 0.878 | 1.029 | 34.809 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 196 | ILE | 0 | 0.114 | -0.098 | 33.131 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 196 | ILE | 0 | -0.082 | 0.119 | 29.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 197 | VAL | 0 | 0.028 | -0.121 | 34.184 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 197 | VAL | 0 | -0.096 | 0.104 | 37.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 198 | ILE | 0 | 0.120 | -0.102 | 37.397 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 198 | ILE | 0 | -0.122 | 0.096 | 35.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 199 | GLU | 0 | 0.049 | -0.092 | 39.149 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 199 | GLU | -1 | -0.817 | -0.752 | 41.176 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 200 | PRO | 0 | 0.056 | -0.089 | 42.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 201 | PHE | 0 | 0.150 | 0.036 | 43.924 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 201 | PHE | 0 | -0.106 | 0.056 | 44.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 202 | ASP | 0 | -0.004 | -0.104 | 44.826 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 202 | ASP | -1 | -0.906 | -0.825 | 48.869 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 203 | LYS | 0 | 0.012 | -0.095 | 46.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 203 | LYS | 1 | 0.790 | 0.997 | 47.451 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 204 | VAL | 0 | 0.101 | -0.115 | 43.267 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 204 | VAL | 0 | -0.097 | 0.108 | 41.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 205 | SER | 0 | 0.009 | -0.067 | 43.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 205 | SER | 0 | -0.046 | 0.083 | 44.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 206 | PHE | 0 | -0.028 | -0.130 | 40.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 206 | PHE | 0 | 0.046 | 0.034 | 38.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |