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: 5R99Z
Calculation Name: 5VRE-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5VRE
Chain ID: A
UniProt ID: K9UJK2
Base Structure: X-ray
Registration Date: 2025-07-11
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 | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1983508.265989 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1911642.621782 |
| FMO2-HF: Total energy | -71865.644207 |
| FMO2-MP2: Total energy | -72080.521057 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)
Summations of interaction energy for
fragment #1(A:7:GLN)
| 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. |
| -6.849 | -3.052 | 2 | -2.505 | -3.291 | -0.009 |
Interaction energy analysis for fragmet #1(A:7:GLN)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 8 | SER | 0 | -0.021 | 0.053 | 4.743 | -0.588 | -0.405 | -0.001 | -0.079 | -0.103 | 0.000 |
| 5 | A | 9 | GLU | 0 | 0.122 | -0.073 | 3.595 | -2.405 | -0.990 | 0.003 | -0.759 | -0.658 | 0.003 |
| 6 | A | 9 | GLU | -1 | -0.878 | -0.739 | 4.443 | 1.117 | 1.180 | -0.001 | -0.006 | -0.056 | 0.000 |
| 7 | A | 10 | THR | 0 | -0.012 | -0.142 | 2.694 | -1.150 | -0.653 | 0.066 | -0.191 | -0.373 | 0.000 |
| 8 | A | 10 | THR | 0 | 0.025 | 0.108 | 2.443 | -2.794 | -1.575 | 1.198 | -1.155 | -1.262 | -0.014 |
| 9 | A | 11 | GLY | 0 | 0.078 | -0.028 | 3.595 | -0.070 | 0.314 | 0.004 | -0.169 | -0.219 | 0.000 |
| 10 | A | 12 | ARG | 0 | 0.134 | 0.030 | 5.083 | 0.087 | 0.163 | -0.002 | -0.007 | -0.067 | 0.000 |
| 11 | A | 12 | ARG | 1 | 0.699 | 0.948 | 7.531 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ILE | 0 | -0.003 | -0.109 | 7.285 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ILE | 0 | -0.075 | 0.076 | 7.714 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLU | 0 | 0.101 | -0.138 | 7.529 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | GLU | -1 | -0.840 | -0.783 | 6.774 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 15 | ALA | 0 | 0.102 | -0.063 | 8.727 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 15 | ALA | 0 | -0.079 | 0.091 | 9.373 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 16 | PHE | 0 | 0.097 | -0.083 | 10.458 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 16 | PHE | 0 | -0.144 | 0.071 | 12.578 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 17 | SER | 0 | 0.021 | -0.122 | 12.341 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 17 | SER | 0 | 0.002 | 0.081 | 12.123 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 18 | ASP | 0 | 0.060 | -0.106 | 12.757 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 18 | ASP | -1 | -0.945 | -0.791 | 12.370 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 19 | GLY | 0 | -0.032 | -0.127 | 14.177 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 20 | VAL | 0 | 0.087 | -0.005 | 16.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 20 | VAL | 0 | -0.094 | 0.097 | 17.502 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 21 | PHE | 0 | 0.045 | -0.096 | 17.451 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 21 | PHE | 0 | -0.073 | 0.080 | 15.647 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 22 | ALA | 0 | 0.189 | -0.047 | 18.462 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 22 | ALA | 0 | -0.085 | 0.095 | 18.876 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 23 | ILE | 0 | 0.066 | -0.110 | 20.353 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 23 | ILE | 0 | -0.081 | 0.094 | 21.156 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 24 | ALA | 0 | 0.131 | -0.072 | 22.168 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 24 | ALA | 0 | -0.086 | 0.094 | 22.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 25 | ILE | 0 | 0.048 | -0.116 | 22.967 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 25 | ILE | 0 | -0.096 | 0.085 | 20.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 26 | THR | 0 | 0.031 | -0.071 | 24.562 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 26 | THR | 0 | -0.084 | 0.053 | 24.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 27 | LEU | 0 | 0.083 | -0.105 | 26.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 27 | LEU | 0 | -0.098 | 0.102 | 26.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 28 | LEU | 0 | 0.074 | -0.093 | 28.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 28 | LEU | 0 | -0.090 | 0.098 | 27.459 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 29 | VAL | 0 | 0.078 | -0.093 | 30.203 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 29 | VAL | 0 | -0.087 | 0.093 | 31.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 30 | LEU | 0 | 0.024 | -0.140 | 32.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 30 | LEU | 0 | -0.086 | 0.091 | 31.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 31 | GLU | 0 | 0.016 | -0.099 | 33.660 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 31 | GLU | -1 | -0.853 | -0.799 | 33.795 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 32 | ILE | 0 | 0.085 | -0.098 | 35.523 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 32 | ILE | 0 | -0.078 | 0.093 | 35.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 33 | LYS | 0 | 0.045 | -0.107 | 37.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 33 | LYS | 1 | 0.788 | 1.036 | 38.661 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 34 | VAL | 0 | 0.086 | -0.080 | 40.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 34 | VAL | 0 | -0.070 | 0.105 | 42.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 35 | PRO | 0 | -0.019 | -0.110 | 43.178 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 36 | GLN | 0 | 0.139 | 0.050 | 46.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 36 | GLN | 0 | -0.084 | 0.066 | 48.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 37 | HIS | 0 | 0.142 | -0.094 | 48.986 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 37 | HIS | 0 | -0.078 | 0.096 | 50.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 38 | LYS | 0 | 0.110 | -0.047 | 52.063 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 38 | LYS | 1 | 0.830 | 1.017 | 52.650 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 39 | ILE | 0 | 0.130 | -0.039 | 52.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 39 | ILE | 0 | -0.062 | 0.082 | 50.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 40 | VAL | 0 | 0.102 | -0.101 | 51.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 40 | VAL | 0 | -0.078 | 0.132 | 50.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 41 | GLU | 0 | 0.041 | -0.106 | 52.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 41 | GLU | -1 | -1.014 | -0.870 | 56.378 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 42 | THR | 0 | 0.024 | -0.074 | 56.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 42 | THR | 0 | -0.106 | 0.039 | 56.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 43 | VAL | 0 | 0.053 | -0.073 | 55.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 43 | VAL | 0 | -0.135 | 0.079 | 53.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 44 | GLY | 0 | 0.073 | -0.091 | 54.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 45 | LEU | 0 | 0.160 | -0.003 | 51.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 45 | LEU | 0 | -0.068 | 0.109 | 48.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 46 | VAL | 0 | 0.051 | -0.116 | 49.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 46 | VAL | 0 | -0.060 | 0.105 | 50.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 47 | SER | 0 | 0.077 | -0.071 | 49.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 47 | SER | 0 | -0.013 | 0.087 | 53.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 48 | SER | 0 | 0.028 | -0.056 | 49.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 48 | SER | 0 | -0.041 | 0.072 | 48.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 49 | LEU | 0 | 0.091 | -0.105 | 45.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 49 | LEU | 0 | -0.072 | 0.106 | 44.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 50 | LEU | 0 | 0.099 | -0.069 | 44.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 50 | LEU | 0 | -0.072 | 0.099 | 46.523 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 51 | SER | 0 | 0.005 | -0.087 | 45.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 51 | SER | 0 | -0.048 | 0.050 | 47.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 52 | LEU | 0 | 0.018 | -0.119 | 43.508 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 52 | LEU | 0 | -0.060 | 0.128 | 41.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 53 | TRP | 0 | 0.093 | -0.085 | 41.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 53 | TRP | 0 | -0.069 | 0.082 | 41.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 54 | PRO | 0 | -0.022 | -0.126 | 40.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 55 | SER | 0 | 0.084 | 0.037 | 38.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 55 | SER | 0 | -0.067 | 0.048 | 38.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 56 | TYR | 0 | 0.068 | -0.090 | 36.627 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 56 | TYR | 0 | -0.137 | 0.049 | 38.099 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 57 | LEU | 0 | 0.095 | -0.078 | 35.798 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 57 | LEU | 0 | -0.129 | 0.076 | 36.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 58 | ALA | 0 | 0.109 | -0.110 | 34.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 58 | ALA | 0 | -0.030 | 0.128 | 34.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 59 | PHE | 0 | 0.080 | -0.073 | 32.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 59 | PHE | 0 | -0.070 | 0.110 | 30.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 60 | LEU | 0 | 0.118 | -0.080 | 30.961 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 60 | LEU | 0 | -0.118 | 0.092 | 31.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 61 | THR | 0 | 0.029 | -0.109 | 30.330 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 61 | THR | 0 | -0.042 | 0.075 | 31.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 62 | SER | 0 | 0.020 | -0.075 | 28.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 62 | SER | 0 | -0.022 | 0.070 | 29.111 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 63 | PHE | 0 | 0.145 | -0.056 | 26.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 63 | PHE | 0 | -0.097 | 0.097 | 25.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 64 | ALA | 0 | 0.064 | -0.101 | 25.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 64 | ALA | 0 | -0.077 | 0.102 | 27.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 65 | SER | 0 | -0.025 | -0.102 | 24.891 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 65 | SER | 0 | -0.031 | 0.061 | 26.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 66 | ILE | 0 | 0.090 | -0.100 | 22.743 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 66 | ILE | 0 | -0.072 | 0.100 | 21.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 67 | LEU | 0 | 0.130 | -0.081 | 20.923 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 67 | LEU | 0 | -0.098 | 0.105 | 20.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 68 | VAL | 0 | 0.117 | -0.092 | 19.939 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 68 | VAL | 0 | -0.121 | 0.107 | 22.262 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 69 | MET | 0 | 0.082 | -0.092 | 19.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 69 | MET | 0 | -0.109 | 0.090 | 19.928 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 70 | TRP | 0 | 0.079 | -0.076 | 16.718 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 70 | TRP | 0 | -0.102 | 0.073 | 13.685 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 71 | VAL | 0 | 0.066 | -0.086 | 15.326 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 71 | VAL | 0 | -0.089 | 0.072 | 17.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 72 | ASN | 0 | 0.129 | -0.054 | 15.199 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 72 | ASN | 0 | -0.191 | 0.014 | 17.653 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 73 | HIS | 0 | 0.066 | -0.111 | 13.968 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 73 | HIS | 0 | -0.099 | 0.089 | 11.661 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 74 | HIS | 0 | 0.123 | -0.090 | 10.824 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 74 | HIS | 0 | -0.125 | 0.067 | 8.988 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 75 | ARG | 0 | 0.111 | -0.034 | 10.324 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 75 | ARG | 1 | 0.725 | 0.963 | 14.105 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 76 | ILE | 0 | 0.048 | -0.095 | 11.346 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 76 | ILE | 0 | -0.125 | 0.036 | 10.880 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 77 | PHE | 0 | 0.039 | -0.091 | 8.039 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 77 | PHE | 0 | -0.136 | 0.075 | 6.680 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 78 | SER | 0 | 0.061 | -0.085 | 6.541 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 78 | SER | 0 | -0.096 | 0.054 | 8.285 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 79 | LEU | 0 | 0.084 | -0.056 | 7.137 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 79 | LEU | 0 | -0.132 | 0.077 | 10.410 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 80 | VAL | 0 | 0.016 | -0.117 | 7.261 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 80 | VAL | 0 | -0.117 | 0.059 | 8.190 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 81 | ALA | 0 | 0.201 | -0.076 | 3.310 | -0.118 | -0.356 | 0.053 | 0.311 | -0.125 | 0.000 |
| 145 | A | 81 | ALA | 0 | -0.093 | 0.101 | 2.580 | -0.315 | -0.142 | 0.682 | -0.441 | -0.414 | 0.002 |
| 146 | A | 82 | ARG | 0 | 0.027 | -0.103 | 4.473 | 0.878 | 0.903 | -0.002 | -0.009 | -0.014 | 0.000 |
| 147 | A | 82 | ARG | 1 | 0.873 | 1.050 | 7.710 | -0.923 | -0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 83 | THR | 0 | 0.005 | -0.111 | 7.105 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 83 | THR | 0 | -0.006 | 0.103 | 5.857 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 84 | ASP | 0 | 0.060 | -0.079 | 8.464 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 84 | ASP | -1 | -0.872 | -0.815 | 13.084 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 85 | HIS | 0 | 0.118 | -0.090 | 12.149 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 85 | HIS | 0 | -0.090 | 0.092 | 14.435 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 86 | ALA | 0 | 0.123 | -0.098 | 14.551 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 86 | ALA | 0 | -0.054 | 0.118 | 16.882 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 87 | PHE | 0 | 0.048 | -0.114 | 12.347 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 87 | PHE | 0 | -0.082 | 0.095 | 8.708 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 88 | PHE | 0 | 0.105 | -0.064 | 12.408 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 88 | PHE | 0 | -0.064 | 0.100 | 11.658 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 89 | TYR | 0 | 0.048 | -0.126 | 13.114 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 89 | TYR | 0 | -0.087 | 0.101 | 17.858 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 90 | TRP | 0 | 0.084 | -0.089 | 16.469 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 90 | TRP | 0 | -0.094 | 0.085 | 16.193 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 91 | ASN | 0 | 0.170 | -0.058 | 13.567 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 91 | ASN | 0 | -0.115 | 0.081 | 12.899 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 92 | GLY | 0 | -0.011 | -0.110 | 15.084 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 93 | LEU | 0 | 0.128 | 0.009 | 17.403 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 93 | LEU | 0 | -0.102 | 0.095 | 20.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 94 | LEU | 0 | 0.073 | -0.123 | 17.959 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 94 | LEU | 0 | -0.077 | 0.101 | 16.474 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 95 | LEU | 0 | 0.085 | -0.092 | 17.948 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 95 | LEU | 0 | -0.072 | 0.126 | 15.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 96 | MET | 0 | 0.125 | -0.087 | 18.976 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 96 | MET | 0 | -0.113 | 0.093 | 22.177 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 97 | LEU | 0 | 0.074 | -0.117 | 22.369 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 97 | LEU | 0 | -0.109 | 0.081 | 22.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 98 | VAL | 0 | 0.078 | -0.110 | 21.234 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 98 | VAL | 0 | -0.093 | 0.116 | 19.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 99 | THR | 0 | 0.049 | -0.090 | 22.554 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 99 | THR | 0 | -0.063 | 0.059 | 21.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 100 | PHE | 0 | 0.090 | -0.069 | 24.153 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 100 | PHE | 0 | -0.108 | 0.070 | 26.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 101 | VAL | 0 | -0.030 | -0.121 | 26.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 101 | VAL | 0 | -0.057 | 0.105 | 25.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 102 | PRO | 0 | 0.076 | -0.088 | 26.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 103 | PHE | 0 | 0.118 | 0.054 | 30.199 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 103 | PHE | 0 | -0.087 | 0.094 | 31.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 104 | PRO | 0 | -0.023 | -0.145 | 30.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 105 | THR | 0 | 0.036 | 0.033 | 32.093 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 105 | THR | 0 | -0.035 | 0.062 | 31.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 106 | ALA | 0 | 0.172 | -0.046 | 33.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 106 | ALA | 0 | -0.109 | 0.092 | 35.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 107 | LEU | 0 | 0.014 | -0.118 | 36.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 107 | LEU | 0 | -0.106 | 0.071 | 36.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 108 | LEU | 0 | 0.095 | -0.079 | 36.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 108 | LEU | 0 | -0.115 | 0.086 | 36.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 109 | ALA | 0 | 0.100 | -0.141 | 37.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 109 | ALA | 0 | -0.036 | 0.129 | 37.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 110 | GLU | 0 | -0.010 | -0.108 | 39.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 110 | GLU | -1 | -0.956 | -0.807 | 40.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 111 | TYR | 0 | 0.018 | -0.128 | 41.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 111 | TYR | 0 | -0.186 | 0.032 | 41.427 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 112 | LEU | 0 | 0.143 | -0.092 | 42.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 112 | LEU | 0 | -0.075 | 0.100 | 40.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 113 | ILE | 0 | 0.025 | -0.099 | 43.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 113 | ILE | 0 | -0.078 | 0.093 | 45.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 114 | HIS | 0 | 0.058 | -0.070 | 46.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 114 | HIS | 0 | -0.084 | 0.084 | 46.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 115 | PRO | 0 | 0.083 | -0.089 | 47.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 116 | GLN | 0 | -0.031 | -0.019 | 46.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 116 | GLN | 0 | -0.050 | 0.099 | 45.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 117 | ALA | 0 | 0.204 | -0.098 | 43.519 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 117 | ALA | 0 | -0.048 | 0.127 | 43.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 118 | ARG | 0 | 0.023 | -0.128 | 41.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 118 | ARG | 1 | 0.845 | 1.039 | 43.814 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 119 | VAL | 0 | 0.092 | -0.074 | 41.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 119 | VAL | 0 | -0.060 | 0.113 | 40.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 120 | ALA | 0 | 0.111 | -0.081 | 38.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 120 | ALA | 0 | -0.054 | 0.119 | 39.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 121 | ALA | 0 | 0.086 | -0.098 | 37.373 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 121 | ALA | 0 | -0.074 | 0.092 | 38.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 122 | SER | 0 | 0.030 | -0.111 | 36.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 122 | SER | 0 | -0.041 | 0.082 | 38.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 123 | VAL | 0 | 0.038 | -0.102 | 35.276 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 123 | VAL | 0 | -0.073 | 0.109 | 34.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 124 | TYR | 0 | 0.068 | -0.090 | 33.048 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 124 | TYR | 0 | -0.106 | 0.063 | 31.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 125 | ALA | 0 | 0.076 | -0.124 | 31.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 125 | ALA | 0 | -0.031 | 0.125 | 33.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 126 | GLY | 0 | -0.026 | -0.109 | 31.473 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 127 | ILE | 0 | 0.103 | 0.008 | 28.991 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 127 | ILE | 0 | -0.085 | 0.125 | 26.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 128 | PHE | 0 | 0.046 | -0.106 | 27.008 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 128 | PHE | 0 | -0.038 | 0.091 | 27.233 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 129 | LEU | 0 | 0.177 | -0.080 | 26.565 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 129 | LEU | 0 | -0.138 | 0.097 | 28.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 130 | ALA | 0 | 0.059 | -0.120 | 26.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 130 | ALA | 0 | -0.074 | 0.107 | 26.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 131 | ILE | 0 | 0.041 | -0.122 | 23.067 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 131 | ILE | 0 | -0.028 | 0.137 | 21.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 132 | ALA | 0 | 0.109 | -0.077 | 22.122 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 132 | ALA | 0 | -0.081 | 0.098 | 25.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 133 | ILE | 0 | 0.053 | -0.121 | 22.694 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 133 | ILE | 0 | -0.106 | 0.088 | 24.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 134 | VAL | 0 | 0.081 | -0.127 | 21.358 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 134 | VAL | 0 | -0.083 | 0.138 | 19.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 135 | PHE | 0 | 0.094 | -0.099 | 18.150 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 135 | PHE | 0 | -0.092 | 0.112 | 15.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 136 | ASN | 0 | 0.169 | -0.037 | 18.199 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 136 | ASN | 0 | -0.185 | 0.019 | 22.345 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 137 | ARG | 0 | -0.020 | -0.155 | 19.871 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 137 | ARG | 1 | 0.876 | 1.070 | 20.773 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 138 | LEU | 0 | 0.117 | -0.094 | 16.138 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 138 | LEU | 0 | -0.085 | 0.129 | 13.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 139 | TRP | 0 | 0.123 | -0.079 | 15.100 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 139 | TRP | 0 | -0.069 | 0.088 | 13.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 140 | LYS | 0 | 0.069 | -0.083 | 16.172 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 140 | LYS | 1 | 0.747 | 1.005 | 20.174 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 141 | HIS | 0 | 0.086 | -0.100 | 16.814 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 141 | HIS | 0 | -0.098 | 0.090 | 14.065 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 142 | ALA | 0 | 0.099 | -0.093 | 13.489 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 142 | ALA | 0 | -0.079 | 0.105 | 12.629 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 143 | ALA | 0 | 0.040 | -0.082 | 14.208 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 143 | ALA | 0 | -0.125 | 0.062 | 17.801 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 144 | THR | 0 | -0.105 | -0.144 | 16.884 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 144 | THR | 0 | 0.027 | 0.024 | 19.424 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 154 | ASP | 0 | 0.168 | 0.001 | 13.741 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 154 | ASP | -1 | -1.031 | -0.829 | 14.619 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 155 | ARG | 0 | 0.084 | -0.143 | 15.650 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 155 | ARG | 1 | 0.829 | 1.064 | 17.076 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 156 | HIS | 0 | 0.099 | -0.106 | 18.167 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 156 | HIS | 0 | -0.051 | 0.118 | 20.686 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 157 | GLU | 0 | 0.104 | -0.108 | 17.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 157 | GLU | -1 | -0.808 | -0.730 | 14.668 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 158 | VAL | 0 | 0.097 | -0.080 | 17.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 158 | VAL | 0 | -0.096 | 0.099 | 15.267 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 159 | ASP | 0 | 0.112 | -0.097 | 17.677 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 159 | ASP | -1 | -0.954 | -0.824 | 21.827 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 160 | ALA | 0 | 0.089 | -0.125 | 21.396 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 160 | ALA | 0 | -0.043 | 0.129 | 21.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 161 | ILE | 0 | 0.013 | -0.127 | 18.259 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 161 | ILE | 0 | -0.036 | 0.135 | 15.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 162 | THR | 0 | 0.052 | -0.088 | 19.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 162 | THR | 0 | -0.073 | 0.058 | 19.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 163 | LYS | 0 | 0.058 | -0.093 | 21.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 163 | LYS | 1 | 0.775 | 1.025 | 24.516 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 164 | GLN | 0 | 0.098 | -0.098 | 23.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 164 | GLN | 0 | -0.068 | 0.105 | 22.164 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 165 | TYR | 0 | 0.027 | -0.125 | 21.367 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 165 | TYR | 0 | -0.045 | 0.125 | 16.148 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 166 | ARG | 0 | 0.066 | -0.126 | 22.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 166 | ARG | 1 | 0.851 | 1.057 | 24.962 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 167 | PHE | 0 | 0.066 | -0.087 | 25.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 167 | PHE | 0 | -0.083 | 0.112 | 27.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 168 | GLY | 0 | -0.017 | -0.098 | 25.848 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 169 | PRO | 0 | 0.022 | -0.003 | 25.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 170 | GLY | 0 | 0.031 | 0.016 | 27.917 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 171 | LEU | 0 | 0.164 | 0.033 | 30.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 171 | LEU | 0 | -0.090 | 0.121 | 30.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 172 | TYR | 0 | 0.064 | -0.118 | 29.943 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 172 | TYR | 0 | -0.067 | 0.104 | 27.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 173 | LEU | 0 | 0.115 | -0.099 | 31.267 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 173 | LEU | 0 | -0.076 | 0.104 | 32.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 174 | VAL | 0 | 0.047 | -0.092 | 33.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 174 | VAL | 0 | -0.066 | 0.105 | 35.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 175 | ALA | 0 | 0.121 | -0.119 | 34.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 175 | ALA | 0 | -0.060 | 0.105 | 33.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 176 | PHE | 0 | 0.120 | -0.075 | 34.588 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 176 | PHE | 0 | -0.095 | 0.092 | 33.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 177 | ALA | 0 | 0.082 | -0.096 | 35.808 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 177 | ALA | 0 | -0.088 | 0.112 | 38.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 178 | LEU | 0 | 0.017 | -0.127 | 38.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 178 | LEU | 0 | -0.074 | 0.105 | 38.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 179 | SER | 0 | 0.012 | -0.086 | 38.976 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 179 | SER | 0 | -0.011 | 0.057 | 38.238 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 180 | PHE | 0 | 0.034 | -0.119 | 40.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 180 | PHE | 0 | -0.109 | 0.107 | 39.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 181 | ILE | 0 | 0.099 | -0.088 | 43.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 181 | ILE | 0 | -0.093 | 0.100 | 43.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 182 | SER | 0 | -0.031 | -0.116 | 43.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 182 | SER | 0 | 0.002 | 0.092 | 44.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 183 | VAL | 0 | 0.112 | -0.093 | 42.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 183 | VAL | 0 | -0.032 | 0.135 | 41.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 184 | TRP | 0 | 0.088 | -0.068 | 41.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 184 | TRP | 0 | -0.050 | 0.107 | 44.303 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 185 | LEU | 0 | 0.065 | -0.101 | 41.415 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 185 | LEU | 0 | -0.068 | 0.098 | 42.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 186 | SER | 0 | 0.056 | -0.085 | 38.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 186 | SER | 0 | -0.007 | 0.096 | 37.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 187 | VAL | 0 | 0.066 | -0.117 | 36.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 187 | VAL | 0 | -0.050 | 0.136 | 36.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 188 | GLY | 0 | -0.002 | -0.104 | 36.476 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 189 | VAL | 0 | 0.092 | 0.006 | 36.224 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 189 | VAL | 0 | -0.094 | 0.137 | 34.622 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 190 | CYS | 0 | 0.087 | -0.133 | 32.688 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 190 | CYS | 0 | -0.127 | 0.087 | 32.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 191 | PHE | 0 | 0.101 | -0.066 | 31.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 191 | PHE | 0 | -0.076 | 0.092 | 33.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 192 | VAL | 0 | 0.074 | -0.115 | 32.484 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 192 | VAL | 0 | -0.091 | 0.102 | 34.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 193 | LEU | 0 | 0.026 | -0.135 | 31.154 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 193 | LEU | 0 | -0.039 | 0.102 | 30.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 194 | ALA | 0 | 0.098 | -0.085 | 27.935 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 194 | ALA | 0 | -0.039 | 0.128 | 28.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 195 | ILE | 0 | 0.076 | -0.097 | 27.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 195 | ILE | 0 | -0.084 | 0.102 | 30.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 196 | TYR | 0 | 0.077 | -0.082 | 28.666 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 196 | TYR | 0 | -0.128 | 0.060 | 29.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 197 | PHE | 0 | 0.096 | -0.094 | 25.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 197 | PHE | 0 | -0.104 | 0.088 | 23.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 198 | ALA | 0 | 0.141 | -0.087 | 23.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 198 | ALA | 0 | -0.057 | 0.116 | 25.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 199 | LEU | 0 | 0.019 | -0.123 | 24.124 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 199 | LEU | 0 | -0.095 | 0.100 | 27.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 200 | ARG | 0 | 0.072 | -0.112 | 24.702 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 200 | ARG | 1 | 0.801 | 1.058 | 24.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 201 | SER | 0 | 0.018 | -0.102 | 20.734 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 201 | SER | 0 | -0.031 | 0.082 | 19.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 202 | ASN | 0 | 0.022 | -0.063 | 19.400 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 202 | ASN | 0 | -0.144 | 0.053 | 20.723 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 203 | ALA | 0 | -0.027 | -0.146 | 18.092 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 203 | ALA | 0 | 0.080 | 0.058 | 18.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |