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: 9M9G2
Calculation Name: 4EQ6-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4EQ6
Chain ID: B
UniProt ID: P40465
Base Structure: X-ray
Registration Date: 2025-07-09
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| 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 | 409 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2632821.267771 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2545553.898264 |
| FMO2-HF: Total energy | -87267.369506 |
| FMO2-MP2: Total energy | -87520.390631 |
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:1:MET)
Summations of interaction energy for
fragment #1(B:1:MET)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 1.623 | 4.283 | 0.179 | -0.613 | -2.226 | 0.004 |
Interaction energy analysis for fragmet #1(B:1:MET)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | B | 2 | GLU | -1 | -0.841 | -0.802 | 3.611 | 3.609 | 4.315 | 0.041 | -0.352 | -0.395 | -0.001 |
| 5 | B | 3 | VAL | 0 | 0.042 | -0.101 | 3.460 | 0.196 | 0.913 | -0.002 | -0.216 | -0.499 | 0.002 |
| 6 | B | 3 | VAL | 0 | -0.028 | 0.106 | 3.759 | -0.190 | -0.100 | 0.008 | 0.007 | -0.105 | 0.000 |
| 7 | B | 4 | LEU | 0 | 0.132 | -0.094 | 3.090 | 2.194 | 1.912 | -0.003 | 0.446 | -0.160 | 0.000 |
| 8 | B | 4 | LEU | 0 | -0.080 | 0.110 | 3.008 | -0.687 | -0.368 | 0.045 | -0.066 | -0.298 | 0.000 |
| 9 | B | 5 | LYS | 0 | 0.011 | -0.111 | 4.220 | 0.882 | 1.054 | -0.002 | -0.026 | -0.145 | 0.000 |
| 10 | B | 5 | LYS | 1 | 0.808 | 1.008 | 2.996 | -6.483 | -5.545 | 0.092 | -0.406 | -0.624 | 0.003 |
| 11 | B | 6 | ASN | 0 | 0.042 | -0.065 | 5.912 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 6 | ASN | 0 | -0.125 | 0.054 | 8.112 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 7 | ILE | 0 | 0.162 | -0.080 | 8.106 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 7 | ILE | 0 | -0.070 | 0.113 | 7.689 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 8 | ARG | 0 | 0.064 | -0.106 | 9.859 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 8 | ARG | 1 | 0.787 | 1.053 | 11.296 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 9 | ILE | 0 | 0.066 | -0.105 | 13.569 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 9 | ILE | 0 | -0.059 | 0.113 | 13.281 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 10 | TYR | 0 | 0.035 | -0.129 | 15.990 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 10 | TYR | 0 | -0.059 | 0.105 | 17.529 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 11 | PRO | 0 | 0.041 | -0.072 | 19.542 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 12 | LEU | 0 | 0.138 | -0.004 | 22.426 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 12 | LEU | 0 | -0.063 | 0.127 | 25.631 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 13 | SER | 0 | 0.103 | -0.086 | 25.463 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 13 | SER | 0 | -0.013 | 0.097 | 26.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 14 | ASN | 0 | 0.065 | -0.084 | 24.477 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 14 | ASN | 0 | -0.061 | 0.070 | 21.870 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 15 | PHE | 0 | 0.048 | -0.069 | 25.941 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 15 | PHE | 0 | -0.124 | 0.071 | 22.041 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 16 | ILE | 0 | 0.016 | -0.115 | 27.614 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 16 | ILE | 0 | -0.115 | 0.098 | 29.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 17 | THR | 0 | 0.077 | -0.073 | 29.736 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 17 | THR | 0 | -0.049 | 0.063 | 29.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 18 | SER | 0 | 0.009 | -0.085 | 30.236 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 18 | SER | 0 | -0.016 | 0.080 | 32.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 19 | THR | 0 | 0.029 | -0.066 | 32.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 19 | THR | 0 | -0.027 | 0.073 | 32.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 20 | LYS | 0 | 0.061 | -0.094 | 33.846 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 20 | LYS | 1 | 0.718 | 0.986 | 33.220 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 21 | ASN | 0 | 0.105 | -0.118 | 36.280 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 21 | ASN | 0 | -0.042 | 0.140 | 39.836 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 22 | TYR | 0 | 0.061 | -0.105 | 39.435 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 22 | TYR | 0 | -0.078 | 0.103 | 33.954 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 23 | ILE | 0 | 0.093 | -0.106 | 40.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 23 | ILE | 0 | -0.100 | 0.101 | 43.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 24 | ASN | 0 | 0.065 | -0.075 | 43.183 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 24 | ASN | 0 | -0.090 | 0.078 | 43.825 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 25 | LEU | 0 | 0.104 | -0.118 | 45.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 25 | LEU | 0 | -0.092 | 0.126 | 45.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 26 | PRO | 0 | 0.016 | -0.079 | 47.317 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 27 | ASN | 0 | 0.122 | 0.043 | 50.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 27 | ASN | 0 | -0.079 | 0.068 | 51.579 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 28 | GLU | 0 | 0.072 | -0.120 | 51.607 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 28 | GLU | -1 | -0.928 | -0.811 | 54.108 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 29 | LEU | 0 | -0.004 | -0.108 | 50.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 29 | LEU | 0 | -0.091 | 0.078 | 49.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 30 | ARG | 0 | 0.166 | -0.051 | 47.280 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 30 | ARG | 1 | 0.646 | 0.898 | 42.314 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 31 | ASN | 0 | -0.006 | -0.107 | 46.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 31 | ASN | 0 | -0.085 | 0.069 | 48.419 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 32 | LEU | 0 | 0.121 | -0.085 | 46.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 32 | LEU | 0 | -0.101 | 0.094 | 47.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 33 | ILE | 0 | 0.047 | -0.120 | 42.580 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 33 | ILE | 0 | -0.095 | 0.132 | 41.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 34 | SER | 0 | 0.045 | -0.055 | 39.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 34 | SER | 0 | -0.043 | 0.038 | 37.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 35 | GLU | 0 | 0.121 | -0.049 | 39.017 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 35 | GLU | -1 | -0.858 | -0.804 | 38.005 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 36 | GLU | 0 | 0.102 | -0.058 | 34.820 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 36 | GLU | -1 | -0.926 | -0.865 | 32.415 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 37 | GLN | 0 | 0.103 | -0.061 | 36.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 37 | GLN | 0 | -0.107 | 0.068 | 36.664 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 38 | GLU | 0 | 0.074 | -0.142 | 37.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 38 | GLU | -1 | -0.846 | -0.776 | 41.196 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 39 | SER | 0 | 0.003 | -0.072 | 37.067 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 39 | SER | 0 | -0.049 | 0.064 | 36.127 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 40 | LYS | 0 | -0.008 | -0.134 | 35.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 40 | LYS | 1 | 0.786 | 1.036 | 31.877 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 41 | LEU | 0 | 0.105 | -0.091 | 36.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 41 | LEU | 0 | -0.107 | 0.111 | 40.350 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 42 | GLY | 0 | 0.015 | -0.119 | 39.337 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 43 | PHE | 0 | 0.060 | -0.020 | 40.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 43 | PHE | 0 | -0.087 | 0.087 | 38.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 44 | LEU | 0 | 0.161 | -0.075 | 42.807 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 44 | LEU | 0 | -0.098 | 0.104 | 45.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 45 | HIS | 0 | 0.070 | -0.116 | 45.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 45 | HIS | 0 | -0.046 | 0.098 | 48.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 46 | ILE | 0 | 0.047 | -0.068 | 48.836 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 46 | ILE | 0 | -0.095 | 0.090 | 51.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 47 | ILE | 0 | 0.128 | -0.122 | 52.091 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 47 | ILE | 0 | -0.116 | 0.102 | 52.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 48 | GLU | 0 | 0.114 | -0.094 | 54.970 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 48 | GLU | -1 | -0.794 | -0.720 | 57.041 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 49 | SER | 0 | 0.068 | -0.108 | 58.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 49 | SER | 0 | 0.002 | 0.111 | 62.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 50 | ASP | 0 | 0.102 | -0.101 | 61.739 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 50 | ASP | -1 | -0.957 | -0.810 | 61.968 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 51 | PHE | 0 | 0.105 | -0.070 | 61.833 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 51 | PHE | 0 | -0.083 | 0.091 | 64.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 52 | LYS | 0 | 0.014 | -0.109 | 62.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 52 | LYS | 1 | 0.906 | 1.066 | 64.018 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 53 | PRO | 0 | -0.004 | -0.084 | 58.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 54 | SER | 0 | 0.109 | 0.052 | 58.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 54 | SER | 0 | -0.068 | 0.001 | 57.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 55 | VAL | 0 | 0.051 | -0.122 | 58.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 55 | VAL | 0 | -0.043 | 0.126 | 58.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 56 | ALA | 0 | 0.137 | -0.101 | 54.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 56 | ALA | 0 | -0.072 | 0.116 | 53.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 57 | LEU | 0 | 0.117 | -0.097 | 53.792 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 57 | LEU | 0 | -0.091 | 0.117 | 53.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 58 | GLN | 0 | 0.053 | -0.096 | 54.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 58 | GLN | 0 | -0.107 | 0.066 | 58.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 59 | LYS | 0 | 0.067 | -0.101 | 54.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 59 | LYS | 1 | 0.784 | 0.999 | 53.771 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 60 | LEU | 0 | 0.076 | -0.073 | 50.595 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 60 | LEU | 0 | -0.110 | 0.076 | 48.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 61 | VAL | 0 | 0.047 | -0.082 | 50.336 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 61 | VAL | 0 | -0.116 | 0.092 | 52.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 62 | ASN | 0 | 0.193 | -0.034 | 51.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 62 | ASN | 0 | -0.164 | 0.029 | 54.638 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 63 | CYS | 0 | 0.049 | -0.142 | 49.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 63 | CYS | 0 | -0.148 | 0.127 | 48.341 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 64 | THR | 0 | 0.030 | -0.107 | 48.731 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 64 | THR | 0 | -0.068 | 0.097 | 51.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 65 | THR | 0 | 0.008 | -0.104 | 49.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 65 | THR | 0 | 0.006 | 0.090 | 47.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 66 | GLY | 0 | 0.000 | -0.101 | 49.196 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 67 | ASP | 0 | -0.019 | -0.005 | 48.676 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 67 | ASP | -1 | -0.864 | -0.843 | 46.565 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 68 | GLU | 0 | 0.105 | -0.076 | 47.369 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 68 | GLU | -1 | -0.944 | -0.823 | 44.242 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 69 | LYS | 0 | 0.020 | -0.106 | 47.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 69 | LYS | 1 | 0.839 | 1.059 | 49.922 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 70 | ILE | 0 | 0.129 | -0.130 | 48.315 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 70 | ILE | 0 | -0.114 | 0.118 | 48.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 71 | LEU | 0 | 0.138 | -0.090 | 49.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 71 | LEU | 0 | -0.135 | 0.097 | 49.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 72 | ILE | 0 | 0.071 | -0.104 | 51.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 72 | ILE | 0 | -0.093 | 0.094 | 53.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 73 | ILE | 0 | 0.121 | -0.113 | 53.549 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 73 | ILE | 0 | -0.121 | 0.110 | 50.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 74 | ASP | 0 | 0.109 | -0.081 | 54.929 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 74 | ASP | -1 | -0.836 | -0.764 | 58.449 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 75 | ILE | 0 | 0.152 | -0.092 | 57.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 75 | ILE | 0 | -0.119 | 0.091 | 55.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 76 | VAL | 0 | -0.009 | -0.123 | 59.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 76 | VAL | 0 | -0.088 | 0.095 | 60.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 77 | SER | 0 | 0.049 | -0.067 | 61.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 77 | SER | 0 | -0.021 | 0.111 | 64.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 78 | ILE | 0 | 0.066 | -0.118 | 62.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 78 | ILE | 0 | -0.102 | 0.101 | 62.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 79 | TRP | 0 | 0.089 | -0.115 | 59.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 79 | TRP | 0 | -0.135 | 0.044 | 56.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 80 | SER | 0 | 0.035 | -0.073 | 60.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 80 | SER | 0 | -0.066 | 0.027 | 60.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 81 | GLN | 0 | 0.062 | -0.088 | 61.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 81 | GLN | 0 | -0.117 | 0.047 | 65.421 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 82 | GLN | 0 | 0.113 | -0.080 | 64.995 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 82 | GLN | 0 | -0.091 | 0.097 | 66.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 83 | LYS | 0 | 0.081 | -0.069 | 66.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 83 | LYS | 1 | 0.850 | 1.024 | 67.895 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 84 | GLN | 0 | 0.017 | -0.140 | 63.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 84 | GLN | 0 | -0.108 | 0.096 | 63.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 85 | ARG | 0 | 0.113 | -0.049 | 61.114 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 85 | ARG | 1 | 0.817 | 1.037 | 61.009 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 86 | GLN | 0 | 0.066 | -0.074 | 58.492 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 86 | GLN | 0 | -0.075 | 0.091 | 55.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 87 | HIS | 0 | 0.074 | -0.092 | 57.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 87 | HIS | 0 | -0.017 | 0.106 | 54.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 88 | GLY | 0 | -0.012 | -0.108 | 53.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 89 | ALA | 0 | 0.092 | 0.012 | 52.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 89 | ALA | 0 | -0.068 | 0.088 | 55.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 90 | ILE | 0 | 0.025 | -0.113 | 53.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 90 | ILE | 0 | -0.061 | 0.128 | 51.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 91 | TYR | 0 | 0.057 | -0.105 | 54.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 91 | TYR | 0 | -0.030 | 0.098 | 58.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 92 | MET | 0 | 0.180 | -0.061 | 55.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 92 | MET | 0 | -0.148 | 0.091 | 55.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 93 | ASN | 0 | 0.088 | -0.114 | 56.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 93 | ASN | 0 | -0.176 | 0.059 | 60.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 94 | SER | 0 | 0.091 | -0.069 | 60.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 94 | SER | 0 | -0.006 | 0.081 | 59.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 95 | LEU | 0 | 0.050 | -0.103 | 61.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 95 | LEU | 0 | -0.005 | 0.129 | 64.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 96 | SER | 0 | -0.047 | -0.109 | 60.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 96 | SER | 0 | -0.027 | 0.081 | 59.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 97 | CYS | 0 | 0.048 | -0.132 | 57.476 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 97 | CYS | 0 | -0.135 | 0.120 | 55.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 98 | ILE | 0 | 0.096 | -0.090 | 58.279 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 98 | ILE | 0 | -0.021 | 0.126 | 61.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 99 | ASN | 0 | 0.072 | -0.046 | 58.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 99 | ASN | 0 | -0.035 | 0.075 | 58.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 100 | ILE | 0 | 0.117 | -0.080 | 54.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 100 | ILE | 0 | -0.075 | 0.093 | 51.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 101 | THR | 0 | -0.035 | -0.089 | 53.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 101 | THR | 0 | -0.032 | 0.056 | 55.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 102 | GLY | 0 | 0.088 | -0.079 | 54.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 103 | LEU | 0 | 0.166 | 0.017 | 53.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 103 | LEU | 0 | -0.111 | 0.094 | 51.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 104 | ILE | 0 | 0.107 | -0.083 | 50.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 104 | ILE | 0 | -0.149 | 0.059 | 48.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 105 | VAL | 0 | 0.078 | -0.073 | 50.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 105 | VAL | 0 | -0.098 | 0.078 | 52.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 106 | PHE | 0 | 0.035 | -0.082 | 51.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 106 | PHE | 0 | -0.047 | 0.069 | 51.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 107 | LEU | 0 | 0.085 | -0.107 | 48.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 107 | LEU | 0 | -0.091 | 0.082 | 47.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 108 | GLU | 0 | 0.074 | -0.095 | 46.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 108 | GLU | -1 | -0.977 | -0.866 | 46.439 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 109 | LEU | 0 | 0.169 | -0.068 | 46.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 109 | LEU | 0 | -0.145 | 0.090 | 49.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 110 | LEU | 0 | 0.117 | -0.098 | 47.523 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 110 | LEU | 0 | -0.131 | 0.086 | 46.171 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 111 | TYR | 0 | 0.071 | -0.079 | 43.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 111 | TYR | 0 | -0.148 | 0.046 | 37.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 112 | ASP | 0 | 0.072 | -0.096 | 42.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 112 | ASP | -1 | -1.016 | -0.871 | 43.998 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 113 | SER | 0 | -0.002 | -0.115 | 44.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 113 | SER | 0 | -0.120 | 0.002 | 47.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 114 | PRO | 0 | 0.048 | -0.077 | 43.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 115 | MET | 0 | 0.096 | 0.004 | 47.072 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 115 | MET | 0 | -0.079 | 0.098 | 48.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 116 | ASP | 0 | 0.105 | -0.095 | 49.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 116 | ASP | -1 | -0.904 | -0.763 | 50.503 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 117 | ALA | 0 | 0.090 | -0.138 | 50.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 117 | ALA | 0 | -0.068 | 0.133 | 49.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 118 | LEU | 0 | 0.057 | -0.123 | 50.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 118 | LEU | 0 | -0.047 | 0.110 | 48.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 119 | ARG | 0 | 0.151 | -0.090 | 52.415 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 119 | ARG | 1 | 0.785 | 1.056 | 53.448 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 120 | ARG | 0 | 0.027 | -0.109 | 54.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 120 | ARG | 1 | 0.848 | 1.048 | 54.787 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 121 | CYS | 0 | -0.062 | -0.139 | 55.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 121 | CYS | 0 | -0.094 | 0.095 | 54.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 122 | GLN | 0 | 0.006 | -0.086 | 56.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 122 | GLN | 0 | -0.096 | 0.062 | 59.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 123 | VAL | 0 | 0.097 | -0.066 | 54.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 123 | VAL | 0 | -0.052 | 0.115 | 52.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 124 | ASP | 0 | 0.049 | -0.132 | 55.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 124 | ASP | -1 | -0.912 | -0.803 | 57.309 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 125 | ASN | 0 | 0.116 | -0.090 | 53.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 125 | ASN | 0 | -0.111 | 0.066 | 52.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 126 | PHE | 0 | 0.067 | -0.094 | 49.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 126 | PHE | 0 | -0.095 | 0.085 | 48.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 127 | ASN | 0 | 0.139 | -0.040 | 47.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 127 | ASN | 0 | -0.174 | 0.032 | 48.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 128 | PHE | 0 | 0.141 | -0.066 | 47.818 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 128 | PHE | 0 | -0.159 | 0.036 | 48.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 129 | GLN | 0 | 0.135 | -0.075 | 43.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 129 | GLN | 0 | -0.065 | 0.130 | 41.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 130 | LEU | 0 | 0.117 | -0.124 | 44.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 130 | LEU | 0 | -0.150 | 0.096 | 44.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 131 | ARG | 0 | 0.122 | -0.082 | 43.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 131 | ARG | 1 | 0.758 | 0.996 | 44.069 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 132 | GLY | 0 | -0.036 | -0.122 | 43.918 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 133 | ILE | 0 | 0.058 | -0.022 | 46.057 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 133 | ILE | 0 | -0.054 | 0.105 | 45.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 134 | VAL | 0 | 0.106 | -0.100 | 48.210 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 134 | VAL | 0 | -0.077 | 0.114 | 50.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 135 | ILE | 0 | 0.051 | -0.116 | 51.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 135 | ILE | 0 | -0.085 | 0.095 | 49.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 136 | ASP | 0 | 0.124 | -0.084 | 52.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 136 | ASP | -1 | -0.906 | -0.783 | 55.909 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 137 | ASN | 0 | 0.113 | -0.084 | 56.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 137 | ASN | 0 | -0.078 | 0.095 | 57.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 138 | LEU | 0 | 0.050 | -0.122 | 53.959 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 138 | LEU | 0 | -0.050 | 0.107 | 50.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 139 | SER | 0 | 0.011 | -0.094 | 55.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 139 | SER | 0 | -0.018 | 0.067 | 57.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 140 | PHE | 0 | 0.019 | -0.112 | 58.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 140 | PHE | 0 | -0.071 | 0.120 | 59.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 141 | LEU | 0 | 0.105 | -0.095 | 56.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 141 | LEU | 0 | -0.101 | 0.105 | 54.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 142 | ASN | 0 | -0.113 | -0.133 | 57.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 142 | ASN | 0 | 0.065 | 0.020 | 54.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 153 | ASN | 0 | 0.086 | -0.016 | 54.107 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 153 | ASN | 0 | -0.009 | 0.099 | 54.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 154 | LEU | 0 | 0.126 | -0.120 | 50.582 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 154 | LEU | 0 | -0.058 | 0.159 | 48.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 155 | SER | 0 | 0.122 | -0.022 | 48.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 155 | SER | 0 | -0.037 | 0.059 | 49.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 156 | LYS | 0 | 0.045 | -0.082 | 48.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 156 | LYS | 1 | 0.853 | 1.033 | 52.430 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 157 | PHE | 0 | 0.090 | -0.062 | 49.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 157 | PHE | 0 | -0.088 | 0.087 | 49.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 158 | GLU | 0 | 0.126 | -0.077 | 45.497 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 158 | GLU | -1 | -0.940 | -0.850 | 42.264 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 159 | LYS | 0 | 0.051 | -0.102 | 44.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 159 | LYS | 1 | 0.847 | 1.066 | 46.386 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 160 | LEU | 0 | 0.129 | -0.097 | 45.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 160 | LEU | 0 | -0.104 | 0.105 | 48.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 161 | PHE | 0 | 0.095 | -0.119 | 44.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 161 | PHE | 0 | -0.050 | 0.136 | 39.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 162 | LYS | 0 | 0.103 | -0.064 | 41.140 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 162 | LYS | 1 | 0.876 | 1.040 | 39.225 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 163 | ILE | 0 | -0.031 | -0.129 | 41.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 163 | ILE | 0 | -0.068 | 0.121 | 43.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 164 | LEU | 0 | 0.132 | -0.093 | 42.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 164 | LEU | 0 | -0.054 | 0.112 | 44.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 165 | ARG | 0 | 0.135 | -0.088 | 39.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 165 | ARG | 1 | 0.831 | 1.078 | 35.254 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 166 | LYS | 0 | 0.058 | -0.085 | 38.160 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 166 | LYS | 1 | 0.806 | 1.025 | 38.214 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 167 | LEU | 0 | 0.130 | -0.080 | 38.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 167 | LEU | 0 | -0.100 | 0.108 | 42.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 168 | ARG | 0 | 0.084 | -0.077 | 39.405 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 168 | ARG | 1 | 0.730 | 1.007 | 37.212 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 169 | GLU | 0 | 0.061 | -0.105 | 35.401 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 169 | GLU | -1 | -0.972 | -0.831 | 33.047 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 170 | PHE | 0 | 0.022 | -0.085 | 35.223 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 170 | PHE | 0 | -0.107 | 0.059 | 36.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 171 | LEU | 0 | 0.088 | -0.123 | 37.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 171 | LEU | 0 | -0.076 | 0.105 | 40.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 172 | GLY | 0 | 0.036 | -0.061 | 37.740 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 173 | CYS | 0 | 0.122 | 0.012 | 38.551 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 173 | CYS | 0 | -0.167 | 0.095 | 43.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 174 | TRP | 0 | 0.126 | -0.081 | 41.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 174 | TRP | 0 | -0.063 | 0.102 | 42.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 175 | ILE | 0 | 0.016 | -0.148 | 42.719 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 175 | ILE | 0 | -0.063 | 0.113 | 42.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 176 | ILE | 0 | 0.100 | -0.091 | 45.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 176 | ILE | 0 | -0.072 | 0.111 | 47.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 177 | THR | 0 | 0.007 | -0.068 | 48.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 177 | THR | 0 | -0.066 | 0.054 | 48.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 178 | LYS | 0 | 0.167 | -0.077 | 50.754 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 178 | LYS | 1 | 0.719 | 0.992 | 54.646 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 179 | SER | 0 | -0.035 | -0.107 | 53.969 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 179 | SER | 0 | -0.030 | 0.072 | 54.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 180 | PHE | 0 | 0.068 | -0.108 | 55.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 180 | PHE | 0 | -0.036 | 0.115 | 60.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 181 | PRO | 0 | 0.049 | -0.066 | 58.039 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 182 | THR | 0 | -0.020 | 0.010 | 59.353 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 182 | THR | 0 | 0.011 | 0.057 | 59.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 183 | ASP | 0 | 0.107 | -0.087 | 60.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 183 | ASP | -1 | -0.957 | -0.838 | 64.131 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 184 | PHE | 0 | 0.085 | -0.057 | 62.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 184 | PHE | 0 | -0.073 | 0.073 | 61.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 185 | TYR | 0 | 0.049 | -0.095 | 61.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 185 | TYR | 0 | -0.135 | 0.083 | 57.182 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 186 | ASN | 0 | 0.123 | -0.074 | 62.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 186 | ASN | 0 | -0.097 | 0.096 | 64.799 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 187 | GLY | 0 | -0.005 | -0.088 | 65.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 188 | ILE | 0 | 0.094 | 0.002 | 68.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 188 | ILE | 0 | -0.040 | 0.114 | 70.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 189 | GLU | 0 | 0.010 | -0.138 | 71.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 189 | GLU | -1 | -0.961 | -0.827 | 74.686 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 190 | ASN | 0 | 0.075 | -0.065 | 69.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 190 | ASN | 0 | -0.102 | 0.044 | 69.674 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 191 | THR | 0 | 0.053 | -0.088 | 69.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 191 | THR | 0 | -0.052 | 0.077 | 71.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 192 | LEU | 0 | 0.026 | -0.113 | 66.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 192 | LEU | 0 | -0.096 | 0.095 | 65.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 193 | VAL | 0 | -0.142 | -0.167 | 65.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 193 | VAL | 0 | 0.041 | 0.041 | 65.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 208 | PRO | 0 | 0.023 | 0.004 | 52.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 209 | THR | 0 | 0.049 | 0.011 | 55.138 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 209 | THR | 0 | -0.026 | 0.073 | 53.128 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 210 | LYS | 0 | 0.036 | -0.084 | 54.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 210 | LYS | 1 | 0.891 | 1.058 | 56.640 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 211 | LEU | 0 | 0.010 | -0.137 | 51.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 211 | LEU | 0 | 0.005 | 0.135 | 51.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 212 | PRO | 0 | -0.013 | -0.121 | 49.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 213 | ASP | 0 | 0.136 | -0.007 | 47.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 213 | ASP | -1 | -0.886 | -0.787 | 45.652 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 214 | SER | 0 | -0.050 | -0.080 | 44.150 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 214 | SER | 0 | -0.036 | 0.065 | 44.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 215 | TYR | 0 | 0.185 | -0.050 | 43.853 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 215 | TYR | 0 | -0.118 | 0.042 | 47.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 216 | MET | 0 | 0.073 | -0.092 | 44.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 216 | MET | 0 | -0.095 | 0.101 | 47.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 217 | LYS | 0 | 0.064 | -0.069 | 42.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 217 | LYS | 1 | 0.769 | 0.969 | 40.405 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 218 | GLY | 0 | -0.049 | -0.124 | 40.564 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 219 | MET | 0 | 0.080 | 0.008 | 40.849 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 219 | MET | 0 | -0.133 | 0.084 | 44.382 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 220 | ASP | 0 | 0.092 | -0.088 | 40.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 220 | ASP | -1 | -0.906 | -0.794 | 38.661 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 221 | LEU | 0 | 0.042 | -0.141 | 40.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 221 | LEU | 0 | -0.104 | 0.107 | 43.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 222 | ILE | 0 | 0.072 | -0.100 | 44.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 222 | ILE | 0 | -0.105 | 0.094 | 45.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 223 | ILE | 0 | 0.105 | -0.099 | 47.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 223 | ILE | 0 | -0.091 | 0.100 | 48.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 224 | TYR | 0 | 0.088 | -0.108 | 50.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 224 | TYR | 0 | -0.155 | 0.081 | 53.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 225 | ARG | 0 | 0.120 | -0.087 | 53.948 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 225 | ARG | 1 | 0.766 | 1.029 | 56.466 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 226 | GLU | 0 | 0.056 | -0.114 | 57.019 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 226 | GLU | -1 | -0.907 | -0.777 | 57.508 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 227 | VAL | 0 | 0.066 | -0.136 | 59.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 227 | VAL | 0 | -0.118 | 0.096 | 61.745 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 228 | VAL | 0 | 0.105 | -0.057 | 63.236 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 228 | VAL | 0 | -0.082 | 0.090 | 61.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 229 | ASP | 0 | 0.089 | -0.107 | 64.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 229 | ASP | -1 | -0.827 | -0.765 | 65.506 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 230 | GLY | 0 | -0.012 | -0.111 | 66.083 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 231 | ARG | 0 | 0.010 | 0.007 | 64.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 231 | ARG | 1 | 0.742 | 0.974 | 61.428 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 232 | PRO | 0 | -0.025 | -0.125 | 60.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 233 | GLN | 0 | 0.073 | -0.024 | 57.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 233 | GLN | 0 | -0.026 | 0.125 | 57.232 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 234 | TYR | 0 | 0.056 | -0.100 | 54.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 234 | TYR | 0 | -0.041 | 0.124 | 53.109 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 235 | ARG | 0 | 0.091 | -0.067 | 52.217 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 235 | ARG | 1 | 0.787 | 1.003 | 52.473 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 236 | ARG | 0 | 0.156 | -0.108 | 47.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 236 | ARG | 1 | 0.870 | 1.105 | 41.360 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 237 | ILE | 0 | -0.122 | -0.146 | 45.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 237 | ILE | 0 | 0.062 | 0.042 | 48.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |