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: 9LN42
Calculation Name: 4DHI-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4DHI
Chain ID: B
UniProt ID: Q9XVR6
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 | 455 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3127378.857409 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3031190.950645 |
| FMO2-HF: Total energy | -96187.906764 |
| FMO2-MP2: Total energy | -96465.70141 |
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(B:38:GLN)
Summations of interaction energy for
fragment #1(B:38: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. |
| -7.07 | -5.704 | 2.509 | -1.893 | -1.982 | 0.005 |
Interaction energy analysis for fragmet #1(B:38: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 | B | 39 | LYS | 1 | 0.829 | 1.029 | 3.979 | -4.030 | -3.562 | 0.008 | -0.256 | -0.220 | 0.001 |
| 5 | B | 40 | SER | 0 | 0.028 | -0.080 | 3.847 | -2.292 | -1.090 | 0.010 | -0.599 | -0.613 | 0.002 |
| 6 | B | 40 | SER | 0 | -0.048 | 0.048 | 5.347 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 41 | VAL | 0 | -0.005 | -0.095 | 3.615 | 0.308 | 0.539 | 0.013 | -0.051 | -0.193 | 0.000 |
| 8 | B | 41 | VAL | 0 | -0.066 | 0.108 | 2.252 | 0.428 | -0.162 | 2.482 | -0.980 | -0.912 | 0.002 |
| 9 | B | 42 | PRO | 0 | 0.083 | -0.071 | 4.738 | -0.488 | -0.479 | -0.001 | -0.006 | -0.002 | 0.000 |
| 10 | B | 43 | LEU | 0 | 0.104 | 0.003 | 7.381 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 43 | LEU | 0 | -0.084 | 0.102 | 9.275 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 44 | VAL | 0 | 0.087 | -0.090 | 9.665 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 44 | VAL | 0 | -0.081 | 0.103 | 12.760 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 45 | ALA | 0 | 0.116 | -0.075 | 10.004 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 45 | ALA | 0 | -0.081 | 0.097 | 8.944 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 46 | THR | 0 | 0.001 | -0.087 | 10.831 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 46 | THR | 0 | -0.016 | 0.057 | 13.800 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 47 | LEU | 0 | 0.040 | -0.116 | 13.334 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 47 | LEU | 0 | -0.061 | 0.136 | 16.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 48 | ALA | 0 | 0.078 | -0.104 | 14.021 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 48 | ALA | 0 | -0.063 | 0.118 | 13.395 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 49 | PRO | 0 | 0.003 | -0.098 | 15.426 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 50 | PHE | 0 | 0.136 | 0.008 | 16.290 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 50 | PHE | 0 | -0.088 | 0.110 | 17.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 51 | SER | 0 | 0.048 | -0.058 | 16.691 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 51 | SER | 0 | -0.054 | 0.049 | 19.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 52 | ILE | 0 | 0.003 | -0.117 | 14.670 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 52 | ILE | 0 | -0.075 | 0.100 | 12.649 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 53 | LEU | 0 | 0.188 | -0.058 | 12.466 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 53 | LEU | 0 | -0.078 | 0.112 | 11.793 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 54 | CYS | 0 | 0.074 | -0.115 | 12.460 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 54 | CYS | 0 | -0.119 | 0.067 | 16.200 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 55 | ALA | 0 | 0.067 | -0.084 | 12.788 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 55 | ALA | 0 | -0.089 | 0.084 | 12.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 56 | GLU | 0 | -0.013 | -0.141 | 8.713 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 56 | GLU | -1 | -0.959 | -0.809 | 7.125 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 57 | TYR | 0 | 0.079 | -0.087 | 7.990 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 57 | TYR | 0 | -0.122 | 0.059 | 7.535 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 58 | ASP | 0 | 0.093 | -0.073 | 7.019 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 58 | ASP | -1 | -0.899 | -0.824 | 6.078 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 59 | ASN | 0 | 0.041 | -0.105 | 8.201 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 59 | ASN | 0 | -0.085 | 0.092 | 11.481 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 60 | GLU | 0 | 0.159 | -0.088 | 11.568 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 60 | GLU | -1 | -0.945 | -0.775 | 15.147 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 61 | THR | 0 | 0.009 | -0.088 | 14.632 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 61 | THR | 0 | -0.051 | 0.075 | 14.838 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 62 | SER | 0 | -0.030 | -0.122 | 16.784 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 62 | SER | 0 | -0.042 | 0.040 | 19.326 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 63 | ALA | 0 | 0.138 | -0.086 | 19.891 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 63 | ALA | 0 | -0.076 | 0.107 | 24.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 64 | ALA | 0 | 0.063 | -0.097 | 22.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 64 | ALA | 0 | -0.067 | 0.111 | 21.653 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 65 | PHE | 0 | 0.137 | -0.069 | 17.682 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 65 | PHE | 0 | -0.067 | 0.099 | 13.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 66 | LEU | 0 | 0.092 | -0.098 | 19.021 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 66 | LEU | 0 | -0.095 | 0.104 | 19.873 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 67 | SER | 0 | 0.066 | -0.070 | 20.356 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 67 | SER | 0 | -0.023 | 0.079 | 24.219 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 68 | LYS | 0 | 0.098 | -0.085 | 21.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 68 | LYS | 1 | 0.787 | 1.042 | 20.418 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 69 | ALA | 0 | 0.086 | -0.104 | 18.756 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 69 | ALA | 0 | -0.044 | 0.105 | 17.962 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 70 | THR | 0 | -0.004 | -0.099 | 19.913 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 70 | THR | 0 | -0.081 | 0.041 | 22.651 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 71 | GLU | 0 | 0.099 | -0.107 | 23.156 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 71 | GLU | -1 | -0.900 | -0.815 | 24.313 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 72 | LEU | 0 | 0.031 | -0.069 | 21.297 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 72 | LEU | 0 | -0.060 | 0.103 | 19.463 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 73 | SER | 0 | 0.027 | -0.087 | 21.893 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 73 | SER | 0 | -0.075 | 0.049 | 21.366 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 74 | GLU | 0 | 0.033 | -0.167 | 22.582 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 74 | GLU | -1 | -0.986 | -0.812 | 26.629 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 75 | VAL | 0 | 0.001 | -0.121 | 24.859 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 75 | VAL | 0 | -0.078 | 0.102 | 24.712 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 76 | TYR | 0 | 0.012 | -0.129 | 21.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 76 | TYR | 0 | -0.126 | 0.055 | 20.566 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 77 | GLY | 0 | 0.048 | -0.101 | 21.801 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 78 | GLU | 0 | 0.018 | -0.026 | 18.297 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 78 | GLU | -1 | -0.928 | -0.846 | 18.196 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 79 | ILE | 0 | 0.057 | -0.095 | 14.603 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 79 | ILE | 0 | -0.084 | 0.088 | 12.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 80 | ARG | 0 | 0.094 | -0.110 | 13.013 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 80 | ARG | 1 | 0.744 | 1.023 | 12.845 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 81 | TYR | 0 | 0.067 | -0.109 | 8.473 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 81 | TYR | 0 | -0.144 | 0.030 | 7.621 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 82 | ILE | 0 | 0.050 | -0.100 | 9.313 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 82 | ILE | 0 | -0.081 | 0.121 | 10.135 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 83 | ARG | 0 | 0.136 | -0.086 | 5.761 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 83 | ARG | 1 | 0.714 | 1.010 | 4.786 | 2.035 | 2.065 | -0.001 | 0.000 | -0.029 | 0.000 |
| 90 | B | 84 | GLY | 0 | 0.004 | -0.099 | 4.856 | 0.519 | 0.535 | -0.002 | -0.001 | -0.013 | 0.000 |
| 91 | B | 85 | ASP | 0 | 0.065 | 0.030 | 6.156 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 85 | ASP | -1 | -0.911 | -0.871 | 6.755 | -1.742 | -1.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 86 | GLY | 0 | 0.075 | -0.066 | 7.656 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 87 | ASN | 0 | 0.010 | 0.016 | 10.704 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 87 | ASN | 0 | -0.068 | 0.077 | 11.775 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 88 | CYS | 0 | 0.160 | -0.105 | 10.190 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 88 | CYS | 0 | -0.156 | 0.134 | 9.250 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 89 | PHE | 0 | 0.132 | -0.084 | 11.152 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 89 | PHE | 0 | -0.043 | 0.096 | 14.897 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 90 | TYR | 0 | 0.090 | -0.106 | 14.596 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 90 | TYR | 0 | -0.044 | 0.103 | 15.642 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 91 | ARG | 0 | 0.136 | -0.067 | 13.258 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 91 | ARG | 1 | 0.780 | 1.029 | 11.018 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 92 | ALA | 0 | 0.096 | -0.102 | 14.139 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 92 | ALA | 0 | -0.061 | 0.108 | 13.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 93 | ILE | 0 | 0.030 | -0.102 | 15.074 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 93 | ILE | 0 | -0.071 | 0.110 | 18.137 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 94 | LEU | 0 | 0.128 | -0.074 | 18.048 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 94 | LEU | 0 | -0.103 | 0.092 | 17.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 95 | VAL | 0 | 0.015 | -0.137 | 16.664 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 95 | VAL | 0 | -0.082 | 0.104 | 14.792 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 96 | GLY | 0 | 0.041 | -0.099 | 18.109 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 97 | LEU | 0 | 0.146 | 0.021 | 20.282 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 97 | LEU | 0 | -0.099 | 0.106 | 22.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 98 | ILE | 0 | 0.077 | -0.102 | 21.822 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 98 | ILE | 0 | -0.085 | 0.094 | 20.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 99 | GLU | 0 | 0.069 | -0.132 | 21.730 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 99 | GLU | -1 | -0.824 | -0.723 | 18.938 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 100 | ILE | 0 | 0.053 | -0.098 | 22.888 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 100 | ILE | 0 | -0.093 | 0.096 | 24.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 101 | MET | 0 | 0.043 | -0.133 | 25.936 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 101 | MET | 0 | -0.096 | 0.103 | 26.326 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 102 | LEU | 0 | 0.034 | -0.105 | 25.697 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 102 | LEU | 0 | -0.093 | 0.105 | 22.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 103 | LYS | 0 | 0.033 | -0.095 | 27.030 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 103 | LYS | 1 | 0.867 | 1.065 | 23.937 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 104 | ASP | 0 | 0.050 | -0.115 | 29.244 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 104 | ASP | -1 | -0.912 | -0.815 | 30.921 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 105 | ARG | 0 | 0.133 | -0.084 | 31.850 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 105 | ARG | 1 | 0.770 | 1.018 | 31.308 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 106 | ALA | 0 | 0.171 | -0.043 | 33.610 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 106 | ALA | 0 | -0.104 | 0.075 | 36.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 107 | ARG | 0 | -0.004 | -0.161 | 32.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 107 | ARG | 1 | 0.775 | 0.998 | 29.076 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 108 | LEU | 0 | 0.147 | -0.100 | 30.648 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 108 | LEU | 0 | -0.134 | 0.111 | 28.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 109 | GLU | 0 | 0.117 | -0.120 | 31.526 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 109 | GLU | -1 | -0.943 | -0.826 | 35.606 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 110 | LYS | 0 | 0.064 | -0.079 | 34.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 110 | LYS | 1 | 0.789 | 1.039 | 34.418 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 111 | PHE | 0 | 0.090 | -0.076 | 30.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 111 | PHE | 0 | -0.068 | 0.090 | 25.964 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 112 | ILE | 0 | 0.072 | -0.097 | 31.080 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 112 | ILE | 0 | -0.083 | 0.118 | 31.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 113 | ALA | 0 | 0.109 | -0.081 | 32.301 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 113 | ALA | 0 | -0.097 | 0.086 | 36.206 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 114 | SER | 0 | 0.031 | -0.114 | 33.050 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 114 | SER | 0 | -0.017 | 0.101 | 31.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 115 | SER | 0 | 0.002 | -0.103 | 30.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 115 | SER | 0 | -0.035 | 0.077 | 29.240 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 116 | ARG | 0 | 0.163 | -0.063 | 31.038 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 116 | ARG | 1 | 0.795 | 1.055 | 34.695 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 117 | ASP | 0 | 0.023 | -0.148 | 34.110 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 117 | ASP | -1 | -0.865 | -0.771 | 35.318 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 118 | TRP | 0 | 0.100 | -0.090 | 31.138 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 118 | TRP | 0 | -0.077 | 0.101 | 29.988 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 119 | THR | 0 | 0.022 | -0.080 | 32.360 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 119 | THR | 0 | -0.032 | 0.042 | 32.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 120 | ARG | 0 | -0.025 | -0.094 | 33.176 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 120 | ARG | 1 | 0.811 | 0.978 | 37.336 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 121 | THR | 0 | 0.096 | -0.038 | 34.986 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 121 | THR | 0 | -0.072 | 0.062 | 34.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 122 | LEU | 0 | 0.081 | -0.080 | 32.270 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 122 | LEU | 0 | -0.107 | 0.089 | 29.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 123 | VAL | 0 | 0.088 | -0.095 | 33.391 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 123 | VAL | 0 | -0.089 | 0.099 | 35.539 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 124 | GLU | 0 | 0.060 | -0.113 | 36.442 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 124 | GLU | -1 | -1.011 | -0.869 | 38.070 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 125 | LEU | 0 | -0.074 | -0.141 | 35.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 125 | LEU | 0 | -0.078 | 0.097 | 33.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 126 | GLY | 0 | -0.011 | -0.107 | 35.677 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 127 | PHE | 0 | 0.031 | -0.008 | 32.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 127 | PHE | 0 | -0.068 | 0.091 | 28.310 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 128 | PRO | 0 | -0.025 | -0.129 | 30.882 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 129 | ASP | 0 | 0.135 | 0.053 | 32.480 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 129 | ASP | -1 | -0.969 | -0.858 | 36.540 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 130 | TRP | 0 | 0.151 | -0.066 | 33.453 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 130 | TRP | 0 | -0.122 | 0.072 | 31.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 131 | THR | 0 | 0.070 | -0.064 | 29.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 131 | THR | 0 | -0.070 | 0.050 | 28.912 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 132 | CYS | 0 | 0.107 | -0.106 | 28.447 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 132 | CYS | 0 | -0.120 | 0.102 | 29.565 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 133 | THR | 0 | 0.032 | -0.070 | 29.104 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 133 | THR | 0 | -0.029 | 0.076 | 33.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 134 | ASP | 0 | 0.093 | -0.101 | 29.366 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 134 | ASP | -1 | -0.959 | -0.844 | 28.712 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 135 | PHE | 0 | 0.040 | -0.091 | 25.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 135 | PHE | 0 | -0.107 | 0.080 | 22.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 136 | CYS | 0 | 0.093 | -0.117 | 26.494 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 136 | CYS | 0 | -0.161 | 0.079 | 29.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 137 | ASP | 0 | 0.124 | -0.101 | 28.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 137 | ASP | -1 | -1.018 | -0.836 | 31.275 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 138 | PHE | 0 | 0.082 | -0.088 | 26.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 138 | PHE | 0 | -0.120 | 0.080 | 22.674 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 139 | PHE | 0 | 0.068 | -0.101 | 25.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 139 | PHE | 0 | -0.036 | 0.104 | 23.434 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 140 | ILE | 0 | 0.096 | -0.099 | 26.133 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 140 | ILE | 0 | -0.082 | 0.104 | 29.631 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 141 | GLU | 0 | 0.085 | -0.122 | 29.633 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 141 | GLU | -1 | -0.970 | -0.843 | 29.628 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 142 | PHE | 0 | 0.062 | -0.076 | 25.857 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 142 | PHE | 0 | -0.095 | 0.081 | 22.132 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 143 | LEU | 0 | 0.045 | -0.141 | 27.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 143 | LEU | 0 | -0.055 | 0.103 | 25.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 144 | GLU | 0 | 0.114 | -0.102 | 28.512 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 144 | GLU | -1 | -0.999 | -0.842 | 32.343 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 145 | LYS | 0 | 0.068 | -0.105 | 29.980 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 145 | LYS | 1 | 0.805 | 1.049 | 29.064 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 146 | ILE | 0 | 0.074 | -0.098 | 28.117 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 146 | ILE | 0 | -0.049 | 0.116 | 24.768 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 147 | HIS | 0 | 0.062 | -0.107 | 29.230 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 147 | HIS | 0 | -0.109 | 0.070 | 32.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 148 | SER | 0 | -0.029 | -0.100 | 32.506 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 148 | SER | 0 | -0.061 | 0.064 | 32.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 149 | GLY | 0 | -0.067 | -0.125 | 32.234 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 150 | VAL | 0 | 0.047 | 0.004 | 31.944 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 150 | VAL | 0 | -0.110 | 0.078 | 30.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 151 | HIS | 0 | 0.003 | -0.111 | 27.267 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 151 | HIS | 0 | -0.064 | 0.094 | 26.134 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 152 | THR | 0 | 0.062 | -0.067 | 27.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 152 | THR | 0 | -0.063 | 0.031 | 25.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 153 | GLU | 0 | 0.194 | -0.069 | 24.046 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 153 | GLU | -1 | -0.972 | -0.827 | 22.295 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 154 | GLU | 0 | -0.021 | -0.166 | 21.423 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 154 | GLU | -1 | -0.884 | -0.792 | 22.317 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 155 | ALA | 0 | 0.110 | -0.085 | 21.083 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 155 | ALA | 0 | -0.071 | 0.112 | 24.795 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 156 | VAL | 0 | 0.073 | -0.110 | 21.908 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 156 | VAL | 0 | -0.058 | 0.118 | 20.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 157 | TYR | 0 | 0.084 | -0.098 | 18.034 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 157 | TYR | 0 | -0.164 | 0.052 | 16.750 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 158 | THR | 0 | 0.039 | -0.096 | 16.849 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 158 | THR | 0 | -0.078 | 0.050 | 18.821 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 159 | ILE | 0 | 0.091 | -0.077 | 17.744 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 159 | ILE | 0 | -0.095 | 0.098 | 20.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 160 | LEU | 0 | 0.036 | -0.124 | 17.008 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 160 | LEU | 0 | -0.087 | 0.109 | 16.267 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 161 | ASN | 0 | 0.026 | -0.096 | 13.539 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 161 | ASN | 0 | -0.143 | 0.045 | 11.964 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 162 | ASP | 0 | 0.123 | -0.087 | 13.930 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 162 | ASP | -1 | -0.898 | -0.790 | 18.045 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 163 | ASP | 0 | 0.138 | -0.053 | 14.437 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 163 | ASP | -1 | -0.967 | -0.855 | 12.104 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 164 | GLY | 0 | -0.055 | -0.137 | 15.204 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 165 | SER | 0 | 0.067 | -0.010 | 18.860 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 165 | SER | 0 | -0.052 | 0.053 | 19.818 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 166 | ALA | 0 | 0.091 | -0.088 | 15.935 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 166 | ALA | 0 | -0.070 | 0.110 | 15.373 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 167 | ASN | 0 | 0.067 | -0.067 | 16.575 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 167 | ASN | 0 | -0.122 | 0.054 | 13.594 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 168 | TYR | 0 | 0.118 | -0.111 | 17.239 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 168 | TYR | 0 | -0.106 | 0.094 | 21.295 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 169 | ILE | 0 | 0.126 | -0.072 | 20.253 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 169 | ILE | 0 | -0.111 | 0.089 | 19.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 170 | LEU | 0 | 0.124 | -0.098 | 17.110 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 170 | LEU | 0 | -0.147 | 0.098 | 14.472 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 171 | MET | 0 | 0.112 | -0.126 | 18.599 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 171 | MET | 0 | -0.112 | 0.119 | 20.573 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 172 | PHE | 0 | 0.092 | -0.095 | 20.952 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 172 | PHE | 0 | -0.065 | 0.105 | 23.559 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 173 | PHE | 0 | 0.050 | -0.080 | 21.215 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 173 | PHE | 0 | -0.097 | 0.080 | 20.293 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 174 | ARG | 0 | 0.108 | -0.085 | 21.142 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 174 | ARG | 1 | 0.734 | 0.988 | 15.261 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 175 | LEU | 0 | 0.053 | -0.105 | 21.897 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 175 | LEU | 0 | -0.102 | 0.101 | 24.678 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 176 | ILE | 0 | 0.116 | -0.102 | 25.486 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 176 | ILE | 0 | -0.087 | 0.117 | 25.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 177 | THR | 0 | 0.062 | -0.075 | 23.927 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 177 | THR | 0 | -0.083 | 0.038 | 22.702 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 178 | SER | 0 | 0.039 | -0.068 | 25.411 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 178 | SER | 0 | -0.076 | 0.010 | 25.800 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 179 | ALA | 0 | 0.095 | -0.110 | 27.045 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 179 | ALA | 0 | -0.075 | 0.113 | 29.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 180 | PHE | 0 | 0.094 | -0.073 | 29.132 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 180 | PHE | 0 | -0.066 | 0.093 | 28.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 181 | LEU | 0 | 0.017 | -0.109 | 29.147 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 181 | LEU | 0 | -0.050 | 0.092 | 26.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 182 | LYS | 0 | 0.089 | -0.090 | 30.376 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 182 | LYS | 1 | 0.742 | 1.006 | 29.359 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 183 | GLN | 0 | 0.099 | -0.100 | 32.887 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 183 | GLN | 0 | -0.104 | 0.101 | 34.061 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 184 | ASN | 0 | -0.002 | -0.073 | 33.811 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 184 | ASN | 0 | -0.127 | 0.051 | 32.920 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 185 | SER | 0 | 0.102 | -0.078 | 34.119 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 185 | SER | 0 | -0.082 | 0.060 | 34.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 186 | GLU | 0 | 0.131 | -0.115 | 35.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 186 | GLU | -1 | -1.050 | -0.866 | 39.489 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 187 | GLU | 0 | 0.064 | -0.128 | 36.352 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 187 | GLU | -1 | -0.946 | -0.805 | 34.984 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 188 | TYR | 0 | 0.005 | -0.088 | 32.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 188 | TYR | 0 | -0.133 | 0.035 | 30.977 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 189 | ALA | 0 | 0.134 | -0.101 | 32.437 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 189 | ALA | 0 | -0.075 | 0.105 | 35.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 190 | PRO | 0 | -0.063 | -0.142 | 34.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 191 | PHE | 0 | 0.053 | 0.021 | 30.712 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 191 | PHE | 0 | -0.145 | 0.058 | 29.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 192 | ILE | 0 | 0.080 | -0.069 | 29.548 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 192 | ILE | 0 | -0.144 | 0.067 | 29.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 193 | ASP | 0 | 0.146 | -0.108 | 29.265 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 193 | ASP | -1 | -1.008 | -0.863 | 27.266 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 194 | GLU | 0 | 0.083 | -0.086 | 30.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 194 | GLU | -1 | -1.052 | -0.882 | 32.907 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 195 | GLY | 0 | -0.072 | -0.139 | 32.604 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 196 | MET | 0 | 0.008 | 0.048 | 31.263 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 196 | MET | 0 | -0.118 | 0.064 | 27.254 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 197 | THR | 0 | 0.097 | -0.096 | 32.701 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 197 | THR | 0 | -0.078 | 0.041 | 33.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 198 | VAL | 0 | 0.121 | -0.086 | 31.060 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 198 | VAL | 0 | -0.042 | 0.128 | 30.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 199 | ALA | 0 | 0.106 | -0.094 | 30.025 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 199 | ALA | 0 | -0.066 | 0.110 | 32.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 200 | GLN | 0 | 0.140 | -0.067 | 29.809 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 200 | GLN | 0 | -0.045 | 0.121 | 30.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 201 | TYR | 0 | 0.125 | -0.062 | 27.078 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 201 | TYR | 0 | -0.101 | 0.040 | 23.627 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 202 | CYS | 0 | 0.023 | -0.140 | 25.489 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 202 | CYS | 0 | -0.125 | 0.089 | 27.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 203 | GLU | 0 | 0.124 | -0.093 | 25.032 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 203 | GLU | -1 | -0.989 | -0.842 | 27.918 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 204 | GLN | 0 | -0.002 | -0.141 | 24.393 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 204 | GLN | 0 | -0.094 | 0.082 | 24.607 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 205 | GLU | 0 | -0.020 | -0.121 | 21.259 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 205 | GLU | -1 | -0.857 | -0.776 | 20.920 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 206 | ILE | 0 | 0.008 | -0.127 | 20.552 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 206 | ILE | 0 | -0.103 | 0.105 | 21.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 207 | GLU | 0 | 0.137 | -0.078 | 20.967 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 207 | GLU | -1 | -0.848 | -0.737 | 24.436 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 208 | PRO | 0 | -0.042 | -0.125 | 19.565 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 209 | MET | 0 | 0.162 | 0.015 | 17.174 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 209 | MET | 0 | -0.120 | 0.098 | 15.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 210 | TRP | 0 | -0.087 | -0.118 | 13.256 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 210 | TRP | 0 | -0.151 | 0.038 | 10.259 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 211 | LYS | 0 | 0.179 | -0.118 | 13.899 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 211 | LYS | 1 | 0.730 | 1.031 | 17.646 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 212 | ASP | 0 | 0.138 | -0.068 | 14.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 212 | ASP | -1 | -0.979 | -0.858 | 12.380 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 213 | ALA | 0 | 0.114 | -0.094 | 15.041 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 213 | ALA | 0 | -0.138 | 0.080 | 17.134 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 214 | ASP | 0 | 0.051 | -0.078 | 17.629 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 214 | ASP | -1 | -0.823 | -0.778 | 20.558 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 215 | HIS | 0 | 0.129 | -0.051 | 20.090 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 215 | HIS | 0 | -0.047 | 0.101 | 22.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 216 | LEU | 0 | 0.109 | -0.121 | 22.607 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 216 | LEU | 0 | -0.072 | 0.137 | 25.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 217 | ALA | 0 | 0.154 | -0.090 | 21.501 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 217 | ALA | 0 | -0.066 | 0.107 | 20.735 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 218 | ILE | 0 | 0.054 | -0.090 | 20.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 218 | ILE | 0 | -0.121 | 0.079 | 18.045 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 219 | ASN | 0 | 0.081 | -0.076 | 21.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 219 | ASN | 0 | -0.123 | 0.052 | 25.777 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 220 | SER | 0 | 0.086 | -0.089 | 25.280 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 220 | SER | 0 | -0.059 | 0.067 | 25.230 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 221 | LEU | 0 | 0.121 | -0.076 | 22.345 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 221 | LEU | 0 | -0.126 | 0.094 | 19.750 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 222 | ILE | 0 | 0.091 | -0.092 | 23.888 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 222 | ILE | 0 | -0.120 | 0.091 | 21.820 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 223 | LYS | 0 | 0.050 | -0.107 | 25.021 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 223 | LYS | 1 | 0.822 | 1.035 | 28.656 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 224 | ALA | 0 | 0.086 | -0.082 | 27.474 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 224 | ALA | 0 | -0.063 | 0.099 | 26.481 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 225 | ALA | 0 | 0.012 | -0.141 | 25.512 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 225 | ALA | 0 | -0.089 | 0.104 | 24.871 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 226 | GLY | 0 | -0.032 | -0.104 | 26.980 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 227 | THR | 0 | 0.014 | 0.033 | 26.188 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 227 | THR | 0 | -0.099 | 0.003 | 24.195 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 228 | ARG | 0 | 0.033 | -0.111 | 26.757 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 228 | ARG | 1 | 0.750 | 0.958 | 28.379 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 229 | VAL | 0 | 0.081 | -0.096 | 22.993 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 229 | VAL | 0 | -0.055 | 0.105 | 20.839 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 230 | ARG | 0 | 0.105 | -0.074 | 23.471 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 230 | ARG | 1 | 0.725 | 0.983 | 23.397 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 231 | ILE | 0 | 0.058 | -0.118 | 20.102 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 231 | ILE | 0 | -0.075 | 0.094 | 18.210 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 232 | GLU | 0 | 0.094 | -0.101 | 19.915 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 232 | GLU | -1 | -0.866 | -0.790 | 19.755 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 233 | TYR | 0 | 0.081 | -0.105 | 18.603 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 233 | TYR | 0 | -0.102 | 0.112 | 18.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 234 | MET | 0 | 0.114 | -0.110 | 16.807 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 234 | MET | 0 | -0.134 | 0.101 | 15.413 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 235 | ASP | 0 | 0.043 | -0.132 | 18.228 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 235 | ASP | -1 | -0.874 | -0.767 | 18.180 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 236 | ARG | 0 | 0.150 | -0.076 | 19.796 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 236 | ARG | 1 | 0.758 | 1.012 | 24.382 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 237 | THR | 0 | -0.063 | -0.112 | 22.347 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 237 | THR | 0 | -0.059 | 0.030 | 21.469 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 238 | ALA | 0 | 0.104 | -0.058 | 18.925 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 238 | ALA | 0 | -0.078 | 0.082 | 18.303 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 239 | ALA | 0 | 0.054 | -0.134 | 20.357 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 239 | ALA | 0 | -0.095 | 0.123 | 22.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 240 | PRO | 0 | -0.017 | -0.106 | 21.515 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 241 | ASN | 0 | 0.043 | 0.005 | 24.483 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 241 | ASN | 0 | -0.061 | 0.078 | 26.026 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 242 | GLY | 0 | -0.017 | -0.081 | 26.186 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 243 | GLY | 0 | -0.002 | -0.004 | 26.469 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 244 | TRP | 0 | 0.108 | 0.013 | 24.379 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 244 | TRP | 0 | -0.109 | 0.060 | 21.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 245 | HIS | 0 | 0.120 | -0.064 | 23.271 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 245 | HIS | 0 | -0.142 | 0.059 | 24.391 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 246 | TYR | 0 | 0.058 | -0.113 | 23.850 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 246 | TYR | 0 | -0.117 | 0.060 | 23.021 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 247 | ASP | 0 | 0.127 | -0.070 | 24.287 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 247 | ASP | -1 | -0.881 | -0.756 | 26.908 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 248 | ILE | 0 | 0.038 | -0.105 | 25.423 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 248 | ILE | 0 | -0.084 | 0.105 | 22.836 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 249 | PRO | 0 | 0.063 | -0.099 | 26.733 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 250 | SER | 0 | 0.089 | 0.026 | 29.218 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 250 | SER | 0 | -0.050 | 0.067 | 29.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 251 | ASP | 0 | 0.075 | -0.087 | 31.330 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 251 | ASP | -1 | -0.982 | -0.816 | 33.217 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 252 | ASP | 0 | 0.002 | -0.109 | 34.208 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 252 | ASP | -1 | -0.929 | -0.840 | 37.002 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 253 | GLN | 0 | 0.109 | -0.106 | 35.872 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 253 | GLN | 0 | -0.095 | 0.098 | 36.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 254 | GLN | 0 | 0.126 | -0.065 | 34.980 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 254 | GLN | 0 | -0.160 | 0.060 | 35.002 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 255 | ILE | 0 | 0.046 | -0.131 | 34.151 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 255 | ILE | 0 | -0.089 | 0.096 | 32.632 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 256 | ALA | 0 | 0.090 | -0.090 | 31.001 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 256 | ALA | 0 | -0.080 | 0.099 | 30.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 257 | PRO | 0 | -0.038 | -0.106 | 25.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 258 | GLU | 0 | 0.083 | -0.012 | 26.643 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 258 | GLU | -1 | -0.818 | -0.696 | 26.149 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 259 | ILE | 0 | 0.018 | -0.116 | 22.233 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 259 | ILE | 0 | -0.032 | 0.118 | 20.261 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 260 | THR | 0 | 0.028 | -0.081 | 21.249 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 260 | THR | 0 | -0.046 | 0.066 | 20.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 261 | LEU | 0 | 0.054 | -0.095 | 17.307 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 261 | LEU | 0 | -0.045 | 0.101 | 16.075 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 262 | LEU | 0 | 0.140 | -0.096 | 15.814 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 262 | LEU | 0 | -0.126 | 0.098 | 14.512 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 263 | TYR | 0 | 0.076 | -0.103 | 14.158 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 263 | TYR | 0 | -0.064 | 0.112 | 13.036 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 264 | ARG | 0 | -0.044 | -0.154 | 12.202 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 264 | ARG | 1 | 0.818 | 1.024 | 8.263 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 265 | PRO | 0 | 0.025 | -0.079 | 11.233 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 266 | GLY | 0 | 0.013 | 0.008 | 8.352 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 267 | HIS | 0 | 0.016 | -0.026 | 7.599 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 267 | HIS | 1 | 0.794 | 0.998 | 5.281 | 1.578 | 1.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 268 | TYR | 0 | 0.068 | -0.067 | 9.509 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 268 | TYR | 0 | -0.022 | 0.106 | 12.453 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 269 | ASP | 0 | 0.079 | -0.083 | 11.563 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 269 | ASP | -1 | -0.895 | -0.835 | 9.677 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 270 | VAL | 0 | 0.159 | -0.099 | 12.633 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 270 | VAL | 0 | -0.066 | 0.126 | 14.630 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 271 | ILE | 0 | 0.061 | -0.082 | 15.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 271 | ILE | 0 | -0.111 | 0.086 | 15.970 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 272 | TYR | 0 | 0.085 | -0.107 | 17.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 272 | TYR | 0 | -0.129 | 0.058 | 16.683 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 273 | LYS | 0 | 0.150 | -0.096 | 21.148 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 273 | LYS | 1 | 0.852 | 1.063 | 24.777 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 274 | LYS | 0 | 0.071 | -0.125 | 24.458 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 274 | LYS | 1 | 0.736 | 1.025 | 24.777 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 275 | ASP | 0 | -0.156 | -0.148 | 26.191 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 275 | ASP | -1 | -0.875 | -0.912 | 28.294 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |