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: 4LZ9N
Calculation Name: 4FBD-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4FBD
Chain ID: A
Base Structure: X-ray
Registration Date: 2025-07-09
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 | 382 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2136307.602423 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2056947.207433 |
| FMO2-HF: Total energy | -79360.39499 |
| FMO2-MP2: Total energy | -79590.918983 |
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:14:ARG)
Summations of interaction energy for
fragment #1(A:14:ARG)
| 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. |
| 6.382 | -4.105 | 0.271 | 11.075 | -0.859 | -0.001 |
Interaction energy analysis for fragmet #1(A:14:ARG)
| 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 | 16 | ALA | 0 | 0.134 | 0.000 | 2.633 | 8.606 | -1.548 | 0.215 | 10.344 | -0.406 | -0.002 |
| 5 | A | 16 | ALA | 0 | -0.060 | 0.115 | 6.202 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 17 | PRO | 0 | 0.007 | -0.099 | 5.692 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 18 | ALA | 0 | 0.131 | 0.039 | 8.498 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 18 | ALA | 0 | -0.074 | 0.093 | 10.397 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 19 | ASP | 0 | -0.034 | -0.114 | 7.392 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 19 | ASP | -1 | -1.009 | -0.901 | 6.500 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 20 | LEU | 0 | 0.005 | -0.123 | 8.044 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | LEU | 0 | -0.056 | 0.099 | 6.916 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | PRO | 0 | 0.037 | -0.078 | 10.065 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | LEU | 0 | 0.036 | -0.024 | 11.719 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | LEU | 0 | -0.057 | 0.105 | 8.508 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | GLY | 0 | 0.084 | -0.071 | 12.254 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | LEU | 0 | 0.090 | -0.047 | 15.433 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | LEU | 0 | -0.140 | 0.110 | 17.981 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | ASP | 0 | 0.088 | -0.104 | 18.070 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | ASP | -1 | -0.905 | -0.802 | 19.330 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | PRO | 0 | -0.064 | -0.142 | 20.226 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 27 | PHE | 0 | 0.015 | -0.006 | 23.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | PHE | 0 | -0.066 | 0.107 | 24.553 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | CYS | 0 | 0.139 | -0.101 | 22.578 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | CYS | 0 | -0.148 | 0.104 | 21.658 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | TYR | 0 | -0.051 | -0.108 | 21.151 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | TYR | 0 | -0.023 | -0.041 | 21.049 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 40 | SER | 0 | 0.093 | 0.012 | 23.407 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 40 | SER | 0 | -0.044 | 0.078 | 22.768 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 41 | ARG | 0 | 0.042 | -0.069 | 24.407 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 41 | ARG | 1 | 0.910 | 1.096 | 27.547 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 42 | ILE | 0 | 0.082 | -0.091 | 24.400 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 42 | ILE | 0 | -0.052 | 0.125 | 21.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 43 | SER | 0 | -0.017 | -0.111 | 25.694 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | SER | 0 | 0.004 | 0.077 | 29.309 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | GLY | 0 | -0.004 | -0.105 | 28.076 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | VAL | 0 | 0.052 | 0.014 | 26.002 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | VAL | 0 | -0.028 | 0.113 | 24.260 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | THR | 0 | -0.031 | -0.082 | 26.849 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 46 | THR | 0 | -0.035 | 0.044 | 26.546 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 47 | LYS | 0 | 0.156 | -0.070 | 23.380 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 47 | LYS | 1 | 0.861 | 1.052 | 23.275 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 48 | GLU | 0 | -0.002 | -0.132 | 21.931 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | GLU | -1 | -0.863 | -0.786 | 24.319 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | GLU | 0 | 0.182 | -0.092 | 21.826 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | GLU | -1 | -0.953 | -0.799 | 23.994 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | PHE | 0 | 0.066 | -0.079 | 21.290 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | PHE | 0 | -0.110 | 0.064 | 18.183 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | LEU | 0 | 0.133 | -0.099 | 17.742 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | LEU | 0 | -0.120 | 0.113 | 15.868 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLU | 0 | 0.044 | -0.110 | 16.979 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLU | -1 | -0.983 | -0.845 | 19.947 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 0 | 0.165 | -0.072 | 17.839 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 53 | LYS | 1 | 0.781 | 1.010 | 19.831 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 54 | VAL | 0 | 0.020 | -0.097 | 15.529 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 54 | VAL | 0 | -0.092 | 0.073 | 13.511 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 55 | ASN | 0 | 0.120 | -0.055 | 13.034 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 55 | ASN | 0 | -0.138 | 0.052 | 12.860 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 56 | GLU | 0 | 0.135 | -0.096 | 13.460 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 56 | GLU | -1 | -0.870 | -0.750 | 17.539 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 57 | LEU | 0 | 0.066 | -0.125 | 15.019 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 57 | LEU | 0 | -0.135 | 0.066 | 14.794 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 58 | VAL | 0 | -0.008 | -0.092 | 10.590 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 58 | VAL | 0 | -0.123 | 0.065 | 8.519 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 59 | THR | 0 | 0.042 | -0.090 | 10.318 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 59 | THR | 0 | -0.075 | 0.046 | 10.856 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 60 | ARG | 0 | 0.069 | -0.064 | 11.659 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 60 | ARG | 1 | 0.689 | 0.932 | 15.276 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 61 | ASP | 0 | 0.111 | -0.091 | 12.389 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 61 | ASP | -1 | -0.980 | -0.836 | 12.571 | -1.028 | -1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 62 | ALA | 0 | 0.115 | -0.094 | 8.626 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 62 | ALA | 0 | -0.099 | 0.086 | 8.861 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 63 | GLY | 0 | -0.082 | -0.136 | 7.820 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 64 | ILE | 0 | 0.039 | -0.019 | 9.076 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 64 | ILE | 0 | -0.092 | 0.118 | 8.304 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 65 | GLU | 0 | 0.038 | -0.122 | 5.534 | -1.095 | -1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 65 | GLU | -1 | -0.853 | -0.775 | 6.055 | -1.255 | -1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 66 | PHE | 0 | 0.112 | -0.090 | 4.106 | 0.973 | 1.070 | 0.000 | 0.020 | -0.116 | 0.000 |
| 79 | A | 66 | PHE | 0 | -0.075 | 0.104 | 3.041 | 0.560 | -0.011 | 0.058 | 0.756 | -0.244 | 0.001 |
| 80 | A | 67 | PHE | 0 | 0.013 | -0.154 | 4.820 | -0.132 | -0.113 | -0.001 | -0.020 | 0.003 | 0.000 |
| 81 | A | 67 | PHE | 0 | -0.094 | 0.109 | 8.523 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 68 | GLN | 0 | 0.093 | -0.117 | 7.238 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 68 | GLN | 0 | -0.124 | 0.076 | 7.828 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 69 | GLY | 0 | -0.006 | -0.101 | 8.413 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 70 | TYR | 0 | 0.075 | 0.030 | 11.817 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 70 | TYR | 0 | -0.054 | 0.068 | 15.571 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 71 | ALA | 0 | 0.065 | -0.066 | 14.394 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 71 | ALA | 0 | -0.025 | 0.107 | 15.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 72 | PRO | 0 | -0.035 | -0.134 | 11.387 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 73 | PHE | 0 | 0.083 | 0.018 | 10.976 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 73 | PHE | 0 | -0.048 | 0.102 | 14.546 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 74 | CYS | 0 | 0.200 | -0.066 | 12.514 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 74 | CYS | 0 | -0.191 | 0.088 | 13.550 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 75 | ARG | 0 | 0.098 | -0.118 | 8.363 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 75 | ARG | 1 | 0.829 | 1.078 | 4.257 | -0.357 | -0.235 | -0.001 | -0.025 | -0.096 | 0.000 |
| 96 | A | 76 | HIS | 0 | 0.037 | -0.063 | 8.645 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 76 | HIS | 1 | 0.749 | 0.960 | 10.738 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 77 | LEU | 0 | 0.099 | -0.098 | 8.352 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 77 | LEU | 0 | -0.045 | 0.131 | 7.824 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 78 | TYR | 0 | 0.110 | -0.074 | 9.634 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 78 | TYR | 0 | -0.138 | 0.033 | 11.274 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 79 | ILE | 0 | 0.033 | -0.080 | 12.002 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 79 | ILE | 0 | -0.016 | 0.123 | 12.243 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 80 | PRO | 0 | 0.076 | -0.096 | 14.304 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 81 | ASN | 0 | 0.134 | 0.007 | 17.919 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 81 | ASN | 0 | -0.175 | 0.068 | 20.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 82 | PHE | 0 | 0.080 | -0.098 | 20.316 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 82 | PHE | 0 | -0.107 | 0.093 | 17.958 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 83 | VAL | 0 | 0.004 | -0.126 | 22.192 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 83 | VAL | 0 | -0.064 | 0.112 | 22.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 84 | GLY | 0 | 0.031 | -0.090 | 24.276 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 85 | ALA | 0 | 0.118 | 0.011 | 24.201 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 85 | ALA | 0 | -0.068 | 0.104 | 23.309 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 86 | LEU | 0 | 0.051 | -0.119 | 25.365 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 86 | LEU | 0 | -0.029 | 0.133 | 28.796 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 87 | PRO | 0 | -0.038 | -0.099 | 25.003 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 88 | GLY | 0 | -0.019 | -0.019 | 25.697 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 89 | SER | 0 | 0.014 | 0.016 | 27.487 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 89 | SER | 0 | -0.061 | 0.030 | 26.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 90 | LEU | 0 | 0.004 | -0.125 | 28.843 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 90 | LEU | 0 | 0.002 | 0.156 | 30.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 91 | PRO | 0 | 0.019 | -0.090 | 30.119 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 92 | ILE | 0 | 0.090 | -0.001 | 31.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 92 | ILE | 0 | -0.114 | 0.102 | 33.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 93 | THR | 0 | -0.036 | -0.113 | 35.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 93 | THR | 0 | -0.034 | 0.063 | 35.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 94 | ALA | 0 | 0.180 | -0.076 | 37.276 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 94 | ALA | 0 | -0.080 | 0.103 | 41.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 95 | ASP | 0 | 0.033 | -0.126 | 40.568 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 95 | ASP | -1 | -0.978 | -0.841 | 40.592 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 96 | ASN | 0 | 0.034 | -0.060 | 39.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 96 | ASN | 0 | -0.073 | 0.046 | 35.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 97 | GLU | 0 | 0.153 | -0.091 | 39.574 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 97 | GLU | -1 | -1.012 | -0.843 | 39.938 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 98 | HIS | 0 | 0.058 | -0.110 | 40.535 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 98 | HIS | 0 | -0.035 | 0.100 | 44.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 99 | LEU | 0 | -0.004 | -0.141 | 41.746 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 99 | LEU | 0 | -0.078 | 0.112 | 40.721 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 100 | LEU | 0 | 0.081 | -0.098 | 39.527 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 100 | LEU | 0 | -0.112 | 0.099 | 36.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 101 | ARG | 0 | 0.044 | -0.106 | 39.891 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 101 | ARG | 1 | 0.810 | 1.057 | 41.136 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 102 | SER | 0 | 0.019 | -0.116 | 39.803 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 102 | SER | 0 | -0.029 | 0.090 | 40.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 103 | GLY | 0 | 0.006 | -0.100 | 40.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 104 | TYR | 0 | 0.124 | 0.024 | 40.287 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 104 | TYR | 0 | -0.095 | 0.104 | 41.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 105 | ILE | 0 | 0.076 | -0.121 | 38.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 105 | ILE | 0 | -0.074 | 0.115 | 37.091 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 106 | ALA | 0 | 0.136 | -0.113 | 37.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 106 | ALA | 0 | -0.021 | 0.164 | 38.832 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 107 | ARG | 0 | -0.001 | -0.122 | 33.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 107 | ARG | 1 | 0.750 | 0.934 | 29.234 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 108 | ARG | 0 | 0.007 | -0.099 | 34.919 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 108 | ARG | 1 | 0.902 | 1.089 | 30.505 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 109 | PRO | 0 | 0.026 | -0.095 | 36.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 110 | ASN | 0 | 0.059 | 0.060 | 38.728 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 110 | ASN | 0 | -0.065 | 0.052 | 36.146 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 111 | GLU | 0 | 0.131 | -0.089 | 36.957 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 111 | GLU | -1 | -0.879 | -0.787 | 33.505 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 112 | LEU | 0 | 0.066 | -0.101 | 38.271 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 112 | LEU | 0 | -0.064 | 0.133 | 39.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 113 | PRO | 0 | 0.004 | -0.097 | 38.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 114 | VAL | 0 | 0.018 | -0.025 | 37.221 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 114 | VAL | 0 | -0.082 | 0.096 | 35.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 115 | LEU | 0 | 0.164 | -0.083 | 38.436 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 115 | LEU | 0 | -0.110 | 0.100 | 39.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 116 | THR | 0 | -0.084 | -0.128 | 36.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 116 | THR | 0 | -0.031 | 0.077 | 34.444 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 117 | ARG | 0 | 0.127 | -0.058 | 35.672 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 117 | ARG | 1 | 0.780 | 1.012 | 34.100 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 118 | TRP | 0 | -0.003 | -0.122 | 35.059 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 118 | TRP | 0 | -0.087 | 0.061 | 35.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 119 | PHE | 0 | 0.078 | -0.103 | 35.486 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 119 | PHE | 0 | -0.035 | 0.121 | 34.039 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 120 | PRO | 0 | 0.011 | -0.070 | 36.645 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 121 | MET | 0 | 0.140 | 0.000 | 37.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 121 | MET | 0 | -0.052 | 0.130 | 35.696 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 122 | SER | 0 | 0.006 | -0.093 | 38.878 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 122 | SER | 0 | -0.072 | 0.034 | 43.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 123 | TYR | 0 | 0.080 | -0.055 | 40.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 123 | TYR | 0 | -0.069 | 0.079 | 36.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 124 | ALA | 0 | 0.133 | -0.073 | 35.763 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 124 | ALA | 0 | -0.067 | 0.086 | 34.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 125 | LYS | 0 | -0.001 | -0.104 | 35.665 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 125 | LYS | 1 | 0.703 | 0.950 | 38.617 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 126 | ASP | 0 | 0.002 | -0.106 | 37.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 126 | ASP | -1 | -0.893 | -0.801 | 39.969 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 127 | ALA | 0 | 0.133 | -0.091 | 35.582 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 127 | ALA | 0 | -0.104 | 0.086 | 35.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 128 | LEU | 0 | 0.022 | -0.131 | 31.636 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 128 | LEU | 0 | -0.092 | 0.083 | 29.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 129 | MET | 0 | 0.058 | -0.106 | 30.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 129 | MET | 0 | -0.070 | 0.128 | 29.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 130 | PRO | 0 | -0.021 | -0.127 | 26.308 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 131 | ALA | 0 | 0.106 | 0.023 | 23.462 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 131 | ALA | 0 | -0.113 | 0.090 | 22.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 132 | ALA | 0 | 0.169 | -0.070 | 21.821 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 132 | ALA | 0 | -0.097 | 0.101 | 21.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 133 | PHE | 0 | -0.017 | -0.127 | 17.674 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 133 | PHE | 0 | -0.101 | 0.065 | 16.664 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 134 | LEU | 0 | 0.083 | -0.073 | 16.974 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 134 | LEU | 0 | -0.043 | 0.097 | 16.832 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 135 | ASP | 0 | 0.140 | -0.065 | 14.356 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 135 | ASP | -1 | -0.916 | -0.785 | 13.516 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 136 | LEU | 0 | 0.041 | -0.145 | 13.276 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 136 | LEU | 0 | -0.059 | 0.116 | 12.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 137 | ILE | 0 | 0.116 | -0.087 | 12.184 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 137 | ILE | 0 | -0.121 | 0.093 | 14.118 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 138 | LEU | 0 | 0.087 | -0.113 | 11.108 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 138 | LEU | 0 | -0.079 | 0.096 | 8.553 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 139 | TYR | 0 | 0.097 | -0.083 | 12.502 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 139 | TYR | 0 | -0.073 | 0.084 | 15.010 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 140 | SER | 0 | 0.076 | -0.041 | 12.173 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 140 | SER | 0 | -0.096 | 0.017 | 12.262 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 141 | ARG | 0 | 0.209 | -0.091 | 13.033 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 141 | ARG | 1 | 0.751 | 1.045 | 13.393 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 142 | GLU | 0 | 0.035 | -0.098 | 15.323 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 142 | GLU | -1 | -0.920 | -0.804 | 14.195 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 143 | GLN | 0 | 0.047 | -0.137 | 16.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 143 | GLN | 0 | -0.075 | 0.109 | 16.261 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 144 | ILE | 0 | 0.125 | -0.049 | 17.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 144 | ILE | 0 | -0.048 | 0.121 | 16.192 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 145 | ALA | 0 | 0.102 | -0.069 | 19.227 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 145 | ALA | 0 | -0.074 | 0.092 | 20.569 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 146 | LYS | 0 | 0.098 | -0.071 | 21.019 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 146 | LYS | 1 | 0.758 | 0.997 | 19.851 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 147 | GLU | 0 | 0.108 | -0.109 | 21.965 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 147 | GLU | -1 | -0.945 | -0.817 | 20.759 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 148 | THR | 0 | 0.072 | -0.074 | 23.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 148 | THR | 0 | -0.068 | 0.045 | 22.747 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 149 | ALA | 0 | 0.052 | -0.080 | 25.202 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 149 | ALA | 0 | -0.100 | 0.089 | 25.958 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 150 | ALA | 0 | 0.082 | -0.084 | 26.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 150 | ALA | 0 | -0.081 | 0.081 | 26.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 151 | GLU | 0 | 0.052 | -0.108 | 27.496 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 151 | GLU | -1 | -1.014 | -0.870 | 27.576 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 152 | SER | 0 | -0.048 | -0.125 | 29.254 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 152 | SER | 0 | -0.046 | 0.060 | 30.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 153 | ASN | 0 | 0.061 | -0.060 | 30.588 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 153 | ASN | 0 | -0.163 | 0.027 | 33.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 154 | THR | 0 | -0.021 | -0.070 | 30.872 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 154 | THR | 0 | -0.033 | 0.049 | 30.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 155 | ALA | 0 | 0.143 | -0.072 | 29.652 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 155 | ALA | 0 | -0.093 | 0.101 | 30.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 156 | VAL | 0 | 0.053 | -0.138 | 25.477 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 156 | VAL | 0 | -0.070 | 0.095 | 23.440 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 157 | VAL | 0 | 0.021 | -0.091 | 25.710 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 157 | VAL | 0 | -0.073 | 0.118 | 25.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 158 | ILE | 0 | 0.103 | -0.095 | 21.267 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 158 | ILE | 0 | -0.089 | 0.081 | 19.259 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 159 | ASP | 0 | 0.097 | -0.118 | 21.123 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 159 | ASP | -1 | -0.894 | -0.775 | 21.181 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 160 | PRO | 0 | -0.071 | -0.136 | 18.506 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 161 | ASN | 0 | 0.048 | 0.007 | 17.417 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 161 | ASN | 0 | -0.122 | 0.052 | 19.997 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 162 | ALA | 0 | 0.129 | -0.083 | 17.770 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 162 | ALA | 0 | -0.080 | 0.107 | 17.980 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 163 | PRO | 0 | 0.002 | -0.095 | 13.565 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 164 | ALA | 0 | 0.106 | 0.013 | 10.518 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 164 | ALA | 0 | -0.063 | 0.110 | 9.800 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 165 | TRP | 0 | 0.028 | -0.120 | 9.843 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 165 | TRP | 0 | -0.137 | 0.074 | 6.970 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 166 | SER | 0 | 0.040 | -0.085 | 11.200 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 166 | SER | 0 | -0.012 | 0.095 | 14.967 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 167 | ILE | 0 | 0.116 | -0.109 | 14.266 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 167 | ILE | 0 | -0.091 | 0.096 | 14.004 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 168 | ILE | 0 | 0.044 | -0.113 | 15.554 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 168 | ILE | 0 | -0.053 | 0.135 | 16.167 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 169 | ALA | 0 | 0.116 | -0.090 | 17.103 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 169 | ALA | 0 | -0.078 | 0.089 | 17.971 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 170 | VAL | 0 | 0.057 | -0.127 | 16.924 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 170 | VAL | 0 | -0.045 | 0.130 | 17.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 171 | LYS | 0 | 0.061 | -0.116 | 18.072 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 171 | LYS | 1 | 0.745 | 1.036 | 18.418 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 172 | ALA | 0 | 0.217 | -0.083 | 19.039 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 172 | ALA | 0 | -0.093 | 0.127 | 22.688 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 173 | GLN | 0 | 0.017 | -0.136 | 20.637 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 173 | GLN | 0 | -0.112 | 0.086 | 17.960 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 174 | ASN | 0 | 0.074 | -0.075 | 20.725 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 174 | ASN | 0 | -0.042 | 0.095 | 23.572 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 175 | GLU | 0 | 0.107 | -0.091 | 19.941 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 175 | GLU | -1 | -0.880 | -0.786 | 20.023 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 176 | LYS | 0 | 0.098 | -0.072 | 15.888 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 176 | LYS | 1 | 0.767 | 1.014 | 11.271 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 177 | TYR | 0 | 0.079 | -0.088 | 14.848 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 177 | TYR | 0 | -0.081 | 0.075 | 16.281 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 178 | SER | 0 | 0.110 | -0.070 | 15.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 178 | SER | 0 | -0.042 | 0.084 | 15.069 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 179 | LEU | 0 | 0.083 | -0.116 | 16.853 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 179 | LEU | 0 | -0.140 | 0.116 | 20.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 180 | PRO | 0 | -0.013 | -0.085 | 20.532 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 181 | MET | 0 | 0.146 | 0.059 | 22.571 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 181 | MET | 0 | -0.069 | 0.093 | 22.967 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 182 | ALA | 0 | 0.121 | -0.086 | 24.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 182 | ALA | 0 | -0.063 | 0.114 | 29.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 183 | PRO | 0 | 0.032 | -0.099 | 28.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 184 | ILE | 0 | 0.137 | -0.015 | 30.294 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 184 | ILE | 0 | -0.045 | 0.166 | 32.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 185 | THR | 0 | 0.029 | -0.067 | 28.673 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 185 | THR | 0 | -0.056 | 0.037 | 27.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 186 | MET | 0 | 0.113 | -0.077 | 28.074 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 186 | MET | 0 | -0.115 | 0.079 | 25.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 187 | LEU | 0 | 0.052 | -0.066 | 28.858 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 187 | LEU | 0 | -0.078 | 0.079 | 32.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 188 | ARG | 0 | 0.138 | -0.044 | 32.532 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 188 | ARG | 1 | 0.761 | 1.008 | 32.228 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 189 | ASN | 0 | 0.094 | -0.052 | 28.771 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 189 | ASN | 0 | -0.143 | 0.035 | 26.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 190 | THR | 0 | 0.053 | -0.084 | 30.262 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 190 | THR | 0 | -0.058 | 0.037 | 30.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 191 | LEU | 0 | -0.006 | -0.099 | 32.274 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 191 | LEU | 0 | -0.074 | 0.104 | 35.423 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 192 | ILE | 0 | 0.204 | -0.047 | 33.860 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 192 | ILE | 0 | -0.066 | 0.099 | 33.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 193 | GLU | 0 | 0.016 | -0.122 | 34.868 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 193 | GLU | -1 | -1.010 | -0.864 | 38.345 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 194 | GLU | 0 | 0.037 | -0.093 | 36.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 194 | GLU | -1 | -0.910 | -0.821 | 35.886 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 195 | GLY | 0 | -0.064 | -0.098 | 32.440 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 196 | GLY | 0 | -0.014 | -0.035 | 29.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 197 | SER | 0 | -0.007 | 0.045 | 27.820 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 197 | SER | 0 | -0.100 | -0.003 | 25.929 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 198 | GLY | 0 | 0.134 | -0.056 | 28.868 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 199 | VAL | 0 | 0.040 | -0.016 | 28.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 199 | VAL | 0 | -0.114 | 0.088 | 26.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 200 | ALA | 0 | 0.150 | -0.095 | 29.789 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 200 | ALA | 0 | -0.107 | 0.103 | 30.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 201 | LEU | 0 | 0.142 | -0.097 | 29.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 201 | LEU | 0 | -0.131 | 0.088 | 29.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 202 | ASP | 0 | 0.089 | -0.110 | 25.908 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 202 | ASP | -1 | -0.928 | -0.797 | 23.972 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 203 | ARG | 0 | 0.082 | -0.094 | 27.440 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 203 | ARG | 1 | 0.877 | 1.060 | 30.820 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 204 | GLU | 0 | 0.059 | -0.146 | 26.528 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 204 | GLU | -1 | -0.835 | -0.766 | 25.822 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 205 | ALA | 0 | 0.132 | -0.082 | 24.247 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 205 | ALA | 0 | -0.072 | 0.130 | 23.511 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 206 | TYR | 0 | 0.104 | -0.086 | 25.030 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 206 | TYR | 0 | -0.122 | 0.072 | 29.210 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 207 | LYS | 0 | 0.027 | -0.113 | 28.289 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 207 | LYS | 1 | 0.759 | 0.985 | 28.812 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 208 | ALA | 0 | 0.106 | -0.076 | 24.779 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 208 | ALA | 0 | -0.054 | 0.121 | 24.052 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 209 | SER | 0 | 0.010 | -0.115 | 25.846 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 209 | SER | 0 | -0.057 | 0.052 | 25.814 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 210 | VAL | 0 | 0.083 | -0.085 | 26.635 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 210 | VAL | 0 | -0.110 | 0.076 | 30.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 211 | ALA | 0 | 0.082 | -0.099 | 28.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 211 | ALA | 0 | -0.079 | 0.093 | 27.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 212 | TYR | 0 | 0.053 | -0.098 | 26.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 212 | TYR | 0 | -0.111 | 0.045 | 23.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 213 | TRP | 0 | 0.047 | -0.085 | 27.500 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 213 | TRP | 0 | -0.160 | 0.062 | 25.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 214 | LYS | 0 | 0.144 | -0.099 | 30.084 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 214 | LYS | 1 | 0.870 | 1.063 | 32.443 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 215 | THR | 0 | -0.016 | -0.078 | 31.149 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 215 | THR | 0 | -0.005 | 0.071 | 30.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 216 | HIS | 0 | 0.055 | -0.086 | 29.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 216 | HIS | 1 | 0.827 | 1.032 | 26.077 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 217 | ALA | 0 | 0.128 | -0.092 | 30.842 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 217 | ALA | 0 | -0.051 | 0.139 | 33.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 218 | ILE | 0 | 0.062 | -0.081 | 30.460 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 218 | ILE | 0 | -0.067 | 0.086 | 29.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 219 | VAL | 0 | 0.080 | -0.101 | 31.364 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 219 | VAL | 0 | -0.060 | 0.136 | 31.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 220 | MET | 0 | 0.117 | -0.110 | 33.076 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 220 | MET | 0 | -0.130 | 0.078 | 35.100 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 221 | ASP | 0 | 0.046 | -0.117 | 35.718 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 221 | ASP | -1 | -0.976 | -0.828 | 37.556 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 222 | LYS | 0 | 0.093 | -0.114 | 38.576 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 222 | LYS | 1 | 0.840 | 1.068 | 40.022 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 223 | GLU | 0 | 0.094 | -0.097 | 41.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 223 | GLU | -1 | -0.875 | -0.743 | 42.423 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 224 | SER | 0 | 0.085 | -0.083 | 43.994 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 224 | SER | 0 | -0.032 | 0.068 | 47.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 225 | SER | 0 | 0.043 | -0.108 | 44.138 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 225 | SER | 0 | -0.051 | 0.092 | 43.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 226 | LEU | 0 | -0.043 | -0.131 | 45.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 226 | LEU | 0 | -0.063 | 0.094 | 48.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 227 | GLU | 0 | -0.104 | -0.136 | 48.179 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 227 | GLU | -1 | -0.857 | -0.923 | 46.382 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |