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: M977Z
Calculation Name: 1MW7-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1MW7
Chain ID: A
UniProt ID: O24970
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 | OptAll |
| 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 | 423 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2528430.739822 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2441910.786633 |
| FMO2-HF: Total energy | -86519.953189 |
| FMO2-MP2: Total energy | -86770.772524 |
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:21:LYS)
Summations of interaction energy for
fragment #1(A:21:LYS)
| 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. |
| -11.51 | -8.467 | 1.823 | -2.091 | -2.772 | 0.006 |
Interaction energy analysis for fragmet #1(A:21:LYS)
| 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 | 22 | VAL | 0 | -0.017 | 0.132 | 4.397 | -0.166 | 0.115 | 0.000 | -0.119 | -0.162 | 0.000 |
| 5 | A | 23 | PHE | 0 | 0.052 | -0.121 | 3.887 | -2.019 | -0.459 | -0.011 | -0.877 | -0.672 | 0.001 |
| 6 | A | 23 | PHE | 0 | -0.076 | 0.099 | 5.072 | 0.160 | 0.219 | -0.001 | -0.006 | -0.052 | 0.000 |
| 7 | A | 24 | PRO | 0 | 0.065 | -0.092 | 2.239 | -2.387 | -1.643 | 1.826 | -1.007 | -1.562 | 0.005 |
| 8 | A | 25 | LYS | 0 | 0.082 | 0.002 | 4.510 | -0.457 | -0.411 | -0.002 | -0.008 | -0.036 | 0.000 |
| 9 | A | 25 | LYS | 1 | 0.777 | 1.053 | 3.426 | 0.995 | 1.216 | 0.013 | -0.068 | -0.164 | 0.000 |
| 10 | A | 26 | LEU | 0 | 0.132 | -0.092 | 6.512 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 26 | LEU | 0 | -0.080 | 0.101 | 8.099 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 27 | ALA | 0 | 0.154 | -0.087 | 7.863 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 27 | ALA | 0 | -0.116 | 0.088 | 8.154 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 28 | LYS | 0 | 0.043 | -0.096 | 8.740 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 28 | LYS | 1 | 0.728 | 0.992 | 8.218 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 29 | ALA | 0 | 0.196 | -0.069 | 10.595 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 29 | ALA | 0 | -0.086 | 0.110 | 11.938 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 30 | ILE | 0 | 0.068 | -0.091 | 12.468 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 30 | ILE | 0 | -0.119 | 0.064 | 11.960 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 31 | THR | 0 | -0.023 | -0.071 | 13.354 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 31 | THR | 0 | -0.099 | -0.002 | 12.661 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 32 | LEU | 0 | 0.141 | -0.069 | 14.676 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 32 | LEU | 0 | -0.085 | 0.116 | 15.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 33 | ALA | 0 | 0.150 | -0.082 | 16.468 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | ALA | 0 | -0.092 | 0.096 | 17.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | ALA | 0 | 0.077 | -0.088 | 18.081 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | ALA | 0 | -0.077 | 0.098 | 18.644 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | LYS | 0 | 0.029 | -0.118 | 19.254 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 35 | LYS | 1 | 0.731 | 1.016 | 19.050 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 36 | ASP | 0 | 0.000 | -0.109 | 20.993 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 36 | ASP | -1 | -0.912 | -0.802 | 20.712 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 37 | GLY | 0 | 0.007 | -0.117 | 22.873 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 38 | GLY | 0 | -0.013 | 0.007 | 23.684 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 39 | SER | 0 | 0.020 | 0.032 | 22.386 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | SER | 0 | -0.074 | 0.020 | 22.875 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | GLU | 0 | 0.039 | -0.115 | 23.438 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | GLU | -1 | -0.886 | -0.772 | 26.692 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | PRO | 0 | 0.029 | -0.126 | 22.238 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | ASP | 0 | 0.023 | -0.002 | 24.339 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | ASP | -1 | -0.844 | -0.799 | 28.203 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | THR | 0 | -0.055 | -0.108 | 27.601 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | THR | 0 | -0.065 | 0.060 | 29.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ASN | 0 | 0.185 | -0.068 | 24.157 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ASN | 0 | -0.177 | 0.062 | 21.891 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ALA | 0 | 0.136 | -0.108 | 23.503 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 45 | ALA | 0 | -0.065 | 0.120 | 25.194 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 46 | LYS | 0 | 0.070 | -0.091 | 20.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 46 | LYS | 1 | 0.782 | 1.000 | 19.232 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 47 | LEU | 0 | 0.163 | -0.070 | 18.813 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 47 | LEU | 0 | -0.131 | 0.099 | 18.054 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 48 | ARG | 0 | 0.041 | -0.136 | 18.924 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 48 | ARG | 1 | 0.815 | 1.028 | 22.677 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 49 | THR | 0 | 0.013 | -0.080 | 19.357 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 49 | THR | 0 | -0.031 | 0.080 | 18.126 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 50 | ALA | 0 | 0.103 | -0.079 | 15.276 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 50 | ALA | 0 | -0.079 | 0.101 | 14.766 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 51 | ILE | 0 | 0.080 | -0.082 | 14.739 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 51 | ILE | 0 | -0.122 | 0.050 | 17.368 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 52 | LEU | 0 | 0.059 | -0.128 | 16.466 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 52 | LEU | 0 | -0.091 | 0.130 | 18.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 53 | ASN | 0 | 0.142 | -0.064 | 14.471 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 53 | ASN | 0 | -0.122 | 0.064 | 13.492 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 54 | ALA | 0 | 0.136 | -0.078 | 11.882 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 54 | ALA | 0 | -0.089 | 0.087 | 12.188 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 55 | LYS | 0 | -0.001 | -0.106 | 12.850 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 55 | LYS | 1 | 0.881 | 1.042 | 16.794 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 56 | ALA | 0 | 0.098 | -0.107 | 15.686 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 56 | ALA | 0 | -0.035 | 0.159 | 15.444 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 57 | GLN | 0 | 0.009 | -0.098 | 10.974 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 57 | GLN | 0 | -0.143 | 0.067 | 9.366 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 58 | ASN | 0 | 0.139 | -0.066 | 11.314 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 58 | ASN | 0 | -0.158 | 0.054 | 13.202 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 59 | MET | 0 | 0.087 | -0.119 | 11.165 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 59 | MET | 0 | -0.114 | 0.116 | 8.455 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 60 | PRO | 0 | -0.026 | -0.110 | 11.550 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 61 | LYS | 0 | 0.164 | 0.028 | 14.391 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 61 | LYS | 1 | 0.730 | 0.989 | 18.726 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 62 | ASP | 0 | 0.089 | -0.108 | 16.767 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 62 | ASP | -1 | -0.907 | -0.806 | 16.837 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 63 | ASN | 0 | 0.048 | -0.107 | 11.867 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 63 | ASN | 0 | -0.080 | 0.078 | 10.998 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 64 | ILE | 0 | 0.140 | -0.061 | 13.122 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 64 | ILE | 0 | -0.079 | 0.094 | 13.761 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 65 | ASP | 0 | 0.069 | -0.072 | 14.699 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 65 | ASP | -1 | -0.906 | -0.810 | 17.905 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 66 | ALA | 0 | 0.122 | -0.094 | 15.135 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 66 | ALA | 0 | -0.086 | 0.100 | 14.202 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 67 | ALA | 0 | 0.061 | -0.115 | 13.551 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 67 | ALA | 0 | -0.090 | 0.096 | 12.596 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 68 | ILE | 0 | 0.138 | -0.092 | 14.505 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 68 | ILE | 0 | -0.119 | 0.095 | 17.394 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 69 | LYS | 0 | 0.058 | -0.091 | 18.125 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 69 | LYS | 1 | 0.756 | 0.977 | 18.977 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 70 | ARG | 0 | 0.079 | -0.090 | 15.961 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 70 | ARG | 1 | 0.785 | 1.056 | 11.532 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 71 | ALA | 0 | 0.119 | -0.087 | 17.483 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 71 | ALA | 0 | -0.010 | 0.145 | 18.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 72 | SER | 0 | -0.048 | -0.094 | 19.016 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 72 | SER | 0 | -0.047 | 0.070 | 22.701 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 73 | SER | 0 | 0.014 | -0.092 | 20.553 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 73 | SER | 0 | -0.043 | 0.041 | 18.899 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 74 | LYS | 0 | 0.088 | -0.054 | 20.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 74 | LYS | 1 | 0.790 | 0.997 | 20.091 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 75 | GLU | 0 | 0.014 | -0.124 | 16.731 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 75 | GLU | -1 | -0.880 | -0.810 | 15.676 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 76 | GLY | 0 | 0.046 | -0.084 | 15.777 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 77 | ASN | 0 | 0.015 | 0.049 | 17.762 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 77 | ASN | 0 | -0.124 | 0.049 | 19.448 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 78 | LEU | 0 | 0.120 | -0.110 | 15.456 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 78 | LEU | 0 | -0.076 | 0.095 | 12.570 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 79 | SER | 0 | 0.037 | -0.079 | 16.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 79 | SER | 0 | -0.034 | 0.068 | 17.894 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 80 | GLU | 0 | 0.113 | -0.085 | 16.380 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 80 | GLU | -1 | -0.958 | -0.832 | 16.459 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 81 | ILE | 0 | -0.003 | -0.109 | 16.711 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 81 | ILE | 0 | -0.063 | 0.089 | 17.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 82 | THR | 0 | 0.036 | -0.087 | 16.695 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 82 | THR | 0 | 0.005 | 0.085 | 18.995 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 83 | TYR | 0 | 0.005 | -0.078 | 17.764 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 83 | TYR | 0 | -0.052 | 0.074 | 16.078 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 84 | GLU | 0 | 0.125 | -0.103 | 18.855 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 84 | GLU | -1 | -0.859 | -0.763 | 21.658 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 85 | GLY | 0 | 0.018 | -0.113 | 20.541 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 86 | LYS | 0 | 0.082 | 0.024 | 21.438 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 86 | LYS | 1 | 0.802 | 1.023 | 24.885 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 87 | ALA | 0 | 0.098 | -0.064 | 22.217 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 87 | ALA | 0 | -0.066 | 0.082 | 21.477 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 88 | ASN | 0 | 0.082 | -0.074 | 23.619 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 88 | ASN | 0 | -0.111 | 0.038 | 24.309 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 89 | PHE | 0 | -0.015 | -0.116 | 25.133 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 89 | PHE | 0 | -0.005 | 0.127 | 24.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 90 | GLY | 0 | 0.064 | -0.076 | 27.474 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 91 | VAL | 0 | 0.141 | 0.017 | 22.747 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 91 | VAL | 0 | -0.093 | 0.122 | 20.623 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 92 | LEU | 0 | 0.005 | -0.144 | 22.923 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 92 | LEU | 0 | -0.087 | 0.090 | 23.747 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 93 | ILE | 0 | 0.128 | -0.073 | 18.759 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 93 | ILE | 0 | -0.094 | 0.084 | 16.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 94 | ILE | 0 | 0.022 | -0.106 | 18.293 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 94 | ILE | 0 | -0.019 | 0.103 | 18.158 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 95 | MET | 0 | 0.106 | -0.070 | 14.526 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 95 | MET | 0 | -0.105 | 0.083 | 13.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 96 | GLU | 0 | 0.115 | -0.094 | 13.565 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 96 | GLU | -1 | -0.834 | -0.738 | 14.012 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 97 | CYS | 0 | 0.031 | -0.082 | 12.101 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 97 | CYS | 0 | -0.100 | 0.079 | 13.119 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 98 | MET | 0 | 0.165 | -0.063 | 11.917 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 98 | MET | 0 | -0.119 | 0.110 | 11.489 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 99 | THR | 0 | 0.042 | -0.081 | 11.819 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 99 | THR | 0 | -0.055 | 0.065 | 13.870 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 100 | ASP | 0 | 0.056 | -0.077 | 14.111 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 100 | ASP | -1 | -0.813 | -0.771 | 13.249 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 101 | ASN | 0 | 0.067 | -0.094 | 15.841 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 101 | ASN | 0 | -0.125 | 0.072 | 16.329 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 102 | PRO | 0 | 0.088 | -0.075 | 17.013 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 103 | THR | 0 | 0.031 | 0.046 | 18.705 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 103 | THR | 0 | -0.032 | 0.040 | 20.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 104 | ARG | 0 | 0.143 | -0.068 | 16.411 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 104 | ARG | 1 | 0.653 | 0.911 | 12.655 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 105 | THR | 0 | 0.026 | -0.064 | 14.452 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 105 | THR | 0 | -0.027 | 0.048 | 13.510 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 106 | ILE | 0 | 0.093 | -0.064 | 15.430 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 106 | ILE | 0 | -0.130 | 0.081 | 19.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 107 | ALA | 0 | 0.113 | -0.103 | 18.535 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 107 | ALA | 0 | -0.077 | 0.100 | 18.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 108 | ASN | 0 | 0.065 | -0.113 | 14.050 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 108 | ASN | 0 | -0.150 | 0.069 | 11.757 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 109 | LEU | 0 | 0.149 | -0.049 | 15.123 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 109 | LEU | 0 | -0.067 | 0.105 | 13.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 110 | LYS | 0 | 0.078 | -0.085 | 15.896 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 110 | LYS | 1 | 0.836 | 1.053 | 20.128 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 111 | SER | 0 | 0.013 | -0.081 | 17.801 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 111 | SER | 0 | -0.062 | 0.049 | 16.038 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 112 | TYR | 0 | 0.034 | -0.122 | 15.111 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 112 | TYR | 0 | -0.094 | 0.076 | 10.952 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 113 | PHE | 0 | 0.146 | -0.042 | 16.389 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 113 | PHE | 0 | -0.107 | 0.081 | 17.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 114 | ASN | 0 | 0.084 | -0.055 | 19.518 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 114 | ASN | 0 | -0.182 | 0.003 | 21.697 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 115 | LYS | 0 | 0.094 | -0.075 | 19.431 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 115 | LYS | 1 | 0.874 | 1.067 | 17.003 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 116 | THR | 0 | 0.047 | -0.117 | 20.379 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 116 | THR | 0 | -0.045 | 0.087 | 19.762 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 117 | GLN | 0 | 0.048 | -0.115 | 21.988 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 117 | GLN | 0 | -0.047 | 0.120 | 24.690 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 118 | GLY | 0 | 0.020 | -0.080 | 24.852 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 119 | ALA | 0 | 0.089 | 0.012 | 22.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 119 | ALA | 0 | -0.056 | 0.107 | 21.705 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 120 | SER | 0 | -0.041 | -0.120 | 22.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 120 | SER | 0 | -0.022 | 0.082 | 24.803 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 121 | ILE | 0 | 0.123 | -0.051 | 21.049 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 121 | ILE | 0 | -0.120 | 0.075 | 18.981 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 122 | VAL | 0 | -0.056 | -0.148 | 21.943 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 122 | VAL | 0 | -0.044 | 0.120 | 23.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 123 | PRO | 0 | -0.001 | -0.109 | 24.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 124 | ASN | 0 | 0.144 | 0.047 | 24.885 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 124 | ASN | 0 | -0.159 | 0.036 | 21.793 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 125 | GLY | 0 | 0.033 | -0.087 | 25.611 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 126 | SER | 0 | 0.013 | 0.012 | 27.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 126 | SER | 0 | -0.083 | 0.016 | 26.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 127 | LEU | 0 | 0.017 | -0.077 | 24.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 127 | LEU | 0 | -0.100 | 0.074 | 22.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 128 | GLU | 0 | 0.185 | -0.077 | 26.458 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 128 | GLU | -1 | -1.008 | -0.852 | 28.942 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 129 | PHE | 0 | -0.022 | -0.112 | 28.491 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 129 | PHE | 0 | -0.084 | 0.080 | 31.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 130 | MET | 0 | 0.157 | -0.078 | 27.310 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 130 | MET | 0 | -0.104 | 0.085 | 26.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 131 | PHE | 0 | -0.015 | -0.108 | 24.059 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 131 | PHE | 0 | -0.077 | 0.077 | 20.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 132 | ASN | 0 | 0.055 | -0.082 | 25.309 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 132 | ASN | 0 | -0.065 | 0.081 | 26.155 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 133 | ARG | 0 | 0.184 | -0.067 | 23.047 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 133 | ARG | 1 | 0.640 | 0.939 | 18.118 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 134 | LYS | 0 | 0.002 | -0.138 | 22.890 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 134 | LYS | 1 | 0.715 | 0.994 | 24.122 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 135 | SER | 0 | 0.036 | -0.108 | 22.199 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 135 | SER | 0 | -0.021 | 0.056 | 24.220 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 136 | VAL | 0 | 0.055 | -0.093 | 20.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 136 | VAL | 0 | -0.124 | 0.092 | 19.608 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 137 | PHE | 0 | 0.057 | -0.103 | 19.957 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 137 | PHE | 0 | -0.052 | 0.106 | 22.965 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 138 | GLU | 0 | 0.116 | -0.073 | 19.289 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 138 | GLU | -1 | -0.886 | -0.787 | 16.740 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 139 | CYS | 0 | 0.084 | -0.129 | 20.681 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 139 | CYS | 0 | -0.126 | 0.119 | 24.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 140 | LEU | 0 | 0.170 | -0.072 | 22.308 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 140 | LEU | 0 | -0.126 | 0.097 | 20.292 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 141 | LYS | 0 | 0.112 | -0.107 | 22.960 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 141 | LYS | 1 | 0.758 | 1.039 | 25.350 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 142 | ASN | 0 | 0.116 | -0.069 | 25.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 142 | ASN | 0 | -0.157 | 0.023 | 24.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 143 | GLU | 0 | 0.094 | -0.100 | 26.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 143 | GLU | -1 | -0.946 | -0.829 | 25.014 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 144 | VAL | 0 | 0.064 | -0.113 | 27.768 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 144 | VAL | 0 | -0.042 | 0.112 | 27.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 145 | GLU | 0 | 0.083 | -0.103 | 30.003 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 145 | GLU | -1 | -0.946 | -0.819 | 30.342 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 146 | ASN | 0 | 0.075 | -0.079 | 30.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 146 | ASN | 0 | -0.204 | 0.020 | 29.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 147 | LEU | 0 | -0.012 | -0.134 | 31.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 147 | LEU | 0 | -0.110 | 0.108 | 30.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 148 | LYS | 0 | 0.042 | -0.070 | 33.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 148 | LYS | 1 | 0.789 | 1.007 | 36.340 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 149 | LEU | 0 | 0.098 | -0.081 | 34.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 149 | LEU | 0 | -0.100 | 0.073 | 32.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 150 | SER | 0 | 0.041 | -0.104 | 34.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 150 | SER | 0 | -0.083 | 0.041 | 36.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 151 | LEU | 0 | 0.071 | -0.125 | 32.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 151 | LEU | 0 | -0.046 | 0.125 | 30.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 152 | GLU | 0 | 0.075 | -0.103 | 33.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 152 | GLU | -1 | -0.915 | -0.832 | 36.049 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 153 | ASP | 0 | 0.044 | -0.120 | 36.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 153 | ASP | -1 | -0.890 | -0.801 | 36.127 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 154 | LEU | 0 | 0.060 | -0.076 | 31.939 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 154 | LEU | 0 | -0.094 | 0.091 | 28.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 155 | GLU | 0 | 0.141 | -0.113 | 32.518 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 155 | GLU | -1 | -1.036 | -0.857 | 32.934 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 156 | PHE | 0 | 0.115 | -0.069 | 33.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 156 | PHE | 0 | -0.136 | 0.058 | 38.044 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 157 | ALA | 0 | 0.065 | -0.104 | 36.026 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 157 | ALA | 0 | -0.077 | 0.092 | 35.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 158 | LEU | 0 | -0.026 | -0.128 | 31.928 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 158 | LEU | 0 | -0.058 | 0.100 | 29.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 159 | ILE | 0 | 0.105 | -0.077 | 33.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 159 | ILE | 0 | -0.077 | 0.098 | 34.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 160 | ASP | 0 | 0.050 | -0.129 | 35.381 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 160 | ASP | -1 | -1.007 | -0.851 | 37.643 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 161 | TYR | 0 | -0.028 | -0.139 | 32.903 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 161 | TYR | 0 | -0.115 | 0.084 | 31.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 162 | GLY | 0 | 0.022 | -0.122 | 31.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 163 | LEU | 0 | 0.117 | 0.003 | 29.899 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 163 | LEU | 0 | -0.093 | 0.117 | 29.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 164 | GLU | 0 | 0.028 | -0.134 | 29.818 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 164 | GLU | -1 | -0.904 | -0.807 | 29.209 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 165 | GLU | 0 | 0.056 | -0.106 | 29.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 165 | GLU | -1 | -0.938 | -0.813 | 26.699 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 166 | LEU | 0 | 0.088 | -0.109 | 28.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 166 | LEU | 0 | -0.064 | 0.114 | 28.449 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 167 | GLU | 0 | 0.086 | -0.096 | 25.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 167 | GLU | -1 | -0.933 | -0.801 | 23.509 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 168 | GLU | 0 | 0.052 | -0.138 | 25.415 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 168 | GLU | -1 | -0.921 | -0.823 | 26.672 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 169 | VAL | 0 | 0.022 | -0.108 | 21.603 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 169 | VAL | 0 | -0.090 | 0.080 | 19.734 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 170 | GLU | 0 | 0.123 | -0.089 | 22.170 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 170 | GLU | -1 | -1.020 | -0.869 | 22.072 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 171 | ASP | 0 | 0.045 | -0.090 | 21.283 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 171 | ASP | -1 | -0.948 | -0.823 | 21.361 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 172 | LYS | 0 | 0.044 | -0.087 | 21.202 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 172 | LYS | 1 | 0.802 | 0.994 | 16.340 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 173 | ILE | 0 | 0.107 | -0.099 | 22.642 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 173 | ILE | 0 | -0.044 | 0.116 | 25.340 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 174 | ILE | 0 | 0.060 | -0.103 | 22.424 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 174 | ILE | 0 | -0.090 | 0.084 | 19.771 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 175 | ILE | 0 | 0.105 | -0.081 | 23.269 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 175 | ILE | 0 | -0.092 | 0.101 | 25.476 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 176 | ARG | 0 | 0.009 | -0.110 | 24.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 176 | ARG | 1 | 0.708 | 0.943 | 21.180 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 177 | GLY | 0 | 0.114 | -0.052 | 25.691 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 178 | ASP | 0 | 0.159 | 0.036 | 26.449 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 178 | ASP | -1 | -0.866 | -0.791 | 29.415 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 179 | TYR | 0 | 0.111 | -0.064 | 25.252 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 179 | TYR | 0 | -0.136 | 0.067 | 23.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 180 | ASN | 0 | 0.077 | -0.076 | 26.243 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 180 | ASN | 0 | -0.152 | 0.027 | 30.471 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 181 | SER | 0 | -0.040 | -0.131 | 28.937 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 181 | SER | 0 | -0.020 | 0.089 | 28.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 182 | PHE | 0 | 0.110 | -0.028 | 25.200 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 182 | PHE | 0 | -0.085 | 0.077 | 21.031 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 183 | LYS | 0 | 0.087 | -0.092 | 26.240 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 183 | LYS | 1 | 0.713 | 0.949 | 28.511 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 184 | LEU | 0 | 0.123 | -0.090 | 28.111 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 184 | LEU | 0 | -0.126 | 0.127 | 31.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 185 | LEU | 0 | 0.138 | -0.097 | 27.436 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 185 | LEU | 0 | -0.079 | 0.114 | 26.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 186 | ASN | 0 | 0.122 | -0.046 | 26.040 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 186 | ASN | 0 | -0.190 | 0.004 | 23.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 187 | GLU | 0 | 0.157 | -0.104 | 26.744 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 187 | GLU | -1 | -0.932 | -0.774 | 30.638 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 188 | GLY | 0 | 0.068 | -0.062 | 30.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 189 | PHE | 0 | 0.070 | -0.002 | 27.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 189 | PHE | 0 | -0.077 | 0.093 | 25.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 190 | GLU | 0 | 0.088 | -0.120 | 28.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 190 | GLU | -1 | -0.991 | -0.832 | 27.510 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 191 | SER | 0 | -0.051 | -0.143 | 29.978 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 191 | SER | 0 | -0.068 | 0.067 | 33.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 192 | LEU | 0 | 0.019 | -0.110 | 32.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 192 | LEU | 0 | -0.021 | 0.131 | 31.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 193 | LYS | 0 | 0.040 | -0.064 | 30.608 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 193 | LYS | 1 | 0.744 | 0.976 | 31.966 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 194 | LEU | 0 | 0.140 | -0.109 | 28.611 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 194 | LEU | 0 | -0.098 | 0.131 | 27.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 195 | PRO | 0 | -0.040 | -0.139 | 24.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 196 | ILE | 0 | 0.098 | 0.034 | 22.334 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 196 | ILE | 0 | -0.082 | 0.099 | 20.233 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 197 | LEU | 0 | 0.119 | -0.108 | 19.213 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 197 | LEU | 0 | -0.130 | 0.101 | 17.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 198 | LYS | 0 | 0.084 | -0.115 | 16.452 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 198 | LYS | 1 | 0.738 | 1.004 | 13.742 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 199 | ALA | 0 | 0.107 | -0.094 | 17.535 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 199 | ALA | 0 | -0.044 | 0.127 | 19.683 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 200 | SER | 0 | -0.062 | -0.071 | 16.976 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 200 | SER | 0 | -0.042 | 0.044 | 16.215 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 201 | LEU | 0 | 0.082 | -0.080 | 18.029 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 201 | LEU | 0 | -0.079 | 0.102 | 19.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 202 | GLN | 0 | 0.179 | -0.058 | 18.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 202 | GLN | 0 | -0.076 | 0.086 | 16.722 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 203 | ARG | 0 | 0.057 | -0.102 | 18.765 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 203 | ARG | 1 | 0.765 | 0.981 | 18.737 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 204 | ILE | 0 | 0.067 | -0.115 | 20.160 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 204 | ILE | 0 | -0.046 | 0.138 | 20.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 205 | ALA | 0 | 0.142 | -0.089 | 22.802 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 205 | ALA | 0 | -0.024 | 0.127 | 23.463 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 206 | THR | 0 | -0.016 | -0.096 | 24.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 206 | THR | 0 | -0.039 | 0.052 | 28.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 207 | THR | 0 | -0.045 | -0.088 | 27.852 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 207 | THR | 0 | -0.044 | 0.048 | 29.781 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 208 | PRO | 0 | -0.013 | -0.087 | 25.159 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 209 | ILE | 0 | 0.056 | -0.004 | 25.506 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 209 | ILE | 0 | -0.123 | 0.088 | 25.204 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 210 | GLU | 0 | 0.119 | -0.083 | 25.181 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 210 | GLU | -1 | -0.969 | -0.834 | 27.163 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 211 | LEU | 0 | -0.032 | -0.147 | 24.872 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 211 | LEU | 0 | -0.068 | 0.081 | 22.488 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 212 | ASN | 0 | 0.119 | -0.006 | 25.809 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 212 | ASN | 0 | -0.106 | 0.030 | 27.518 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 213 | ASP | 0 | 0.112 | -0.128 | 23.998 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 213 | ASP | -1 | -0.940 | -0.823 | 24.642 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 214 | GLU | 0 | 0.123 | -0.066 | 23.434 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 214 | GLU | -1 | -1.023 | -0.868 | 27.205 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 215 | GLN | 0 | 0.070 | -0.145 | 24.235 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 215 | GLN | 0 | -0.081 | 0.101 | 25.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 216 | MET | 0 | 0.093 | -0.078 | 21.306 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 216 | MET | 0 | -0.070 | 0.145 | 19.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 217 | GLU | 0 | 0.178 | -0.076 | 19.488 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 217 | GLU | -1 | -0.961 | -0.813 | 19.754 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 218 | LEU | 0 | -0.023 | -0.154 | 19.616 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 218 | LEU | 0 | -0.094 | 0.088 | 23.013 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 219 | THR | 0 | -0.009 | -0.100 | 19.561 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 219 | THR | 0 | -0.057 | 0.045 | 18.599 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 220 | GLU | 0 | 0.093 | -0.130 | 15.736 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 220 | GLU | -1 | -0.944 | -0.801 | 15.547 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 221 | LYS | 0 | 0.098 | -0.095 | 14.622 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 221 | LYS | 1 | 0.734 | 1.009 | 17.104 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 222 | LEU | 0 | 0.012 | -0.114 | 15.539 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 222 | LEU | 0 | -0.100 | 0.076 | 15.902 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 223 | LEU | 0 | 0.024 | -0.124 | 13.563 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 223 | LEU | 0 | -0.053 | 0.113 | 13.450 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 224 | ASP | 0 | 0.174 | -0.091 | 10.149 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 224 | ASP | -1 | -0.996 | -0.834 | 10.785 | -1.037 | -1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 225 | ARG | 0 | 0.056 | -0.102 | 9.107 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 225 | ARG | 1 | 0.674 | 0.947 | 12.595 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 226 | ILE | 0 | 0.082 | -0.062 | 9.968 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 226 | ILE | 0 | -0.141 | 0.063 | 11.291 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 227 | GLU | 0 | 0.129 | -0.092 | 7.841 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 227 | GLU | -1 | -0.943 | -0.820 | 6.721 | -1.248 | -1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 228 | ASP | 0 | -0.021 | -0.135 | 4.805 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 228 | ASP | -1 | -0.878 | -0.792 | 5.131 | -2.310 | -2.260 | -0.001 | -0.002 | -0.047 | 0.000 |
| 400 | A | 229 | ASP | 0 | 0.046 | -0.085 | 5.296 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 229 | ASP | -1 | -0.821 | -0.774 | 8.831 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 230 | ASP | 0 | 0.111 | -0.106 | 5.774 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 230 | ASP | -1 | -1.016 | -0.867 | 4.651 | 0.672 | 0.754 | -0.001 | -0.004 | -0.077 | 0.000 |
| 404 | A | 231 | ASP | 0 | 0.034 | -0.074 | 6.732 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 231 | ASP | -1 | -0.855 | -0.788 | 11.374 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 232 | VAL | 0 | 0.139 | -0.106 | 9.268 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 232 | VAL | 0 | -0.088 | 0.119 | 8.574 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 233 | VAL | 0 | -0.012 | -0.113 | 7.585 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 233 | VAL | 0 | -0.096 | 0.082 | 8.682 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 234 | ALA | 0 | 0.148 | -0.094 | 9.337 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 234 | ALA | 0 | -0.069 | 0.105 | 12.265 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 235 | LEU | 0 | 0.052 | -0.114 | 11.347 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 235 | LEU | 0 | -0.083 | 0.122 | 11.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 236 | TYR | 0 | 0.018 | -0.109 | 13.037 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 236 | TYR | 0 | -0.064 | 0.100 | 15.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 237 | THR | 0 | 0.004 | -0.080 | 16.565 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 237 | THR | 0 | -0.007 | 0.065 | 16.773 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 238 | ASN | 0 | 0.129 | -0.023 | 19.288 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 238 | ASN | 0 | -0.072 | 0.061 | 23.315 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 239 | ILE | 0 | 0.108 | -0.087 | 20.849 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 239 | ILE | 0 | -0.095 | 0.074 | 18.813 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 240 | GLU | 0 | -0.085 | -0.138 | 21.186 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 240 | GLU | -1 | -0.879 | -0.931 | 24.728 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |