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: VVR31
Calculation Name: 5CY1-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5CY1
Chain ID: B
UniProt ID: P0ADI2
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 | 355 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1607962.387948 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1535779.982942 |
| FMO2-HF: Total energy | -72182.405006 |
| FMO2-MP2: Total energy | -72392.226794 |
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. |
| -6.471 | -0.973 | 0.429 | -3.139 | -2.79 | -0.013 |
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 | ARG | 1 | 0.674 | 0.934 | 3.130 | -1.666 | -1.175 | 0.020 | -0.183 | -0.328 | 0.000 |
| 5 | B | 3 | ILE | 0 | 0.102 | -0.091 | 3.806 | -1.822 | -0.204 | -0.010 | -0.949 | -0.660 | 0.005 |
| 6 | B | 3 | ILE | 0 | -0.064 | 0.123 | 5.653 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 4 | PHE | 0 | 0.050 | -0.117 | 6.575 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 4 | PHE | 0 | -0.106 | 0.098 | 6.423 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 5 | GLY | 0 | 0.054 | -0.077 | 9.480 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 6 | TYR | 0 | 0.077 | 0.007 | 12.833 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 6 | TYR | 0 | -0.143 | 0.042 | 15.179 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 7 | ALA | 0 | 0.139 | -0.092 | 16.101 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 7 | ALA | 0 | -0.113 | 0.094 | 19.282 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 8 | ARG | 0 | 0.116 | -0.106 | 19.739 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 8 | ARG | 1 | 0.824 | 1.085 | 21.745 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 9 | VAL | 0 | 0.024 | -0.122 | 22.929 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 9 | VAL | 0 | -0.074 | 0.116 | 25.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 10 | SER | 0 | 0.059 | -0.048 | 26.611 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 10 | SER | 0 | -0.061 | 0.044 | 30.330 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 11 | THR | 0 | 0.065 | -0.053 | 29.950 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 11 | THR | 0 | -0.034 | 0.058 | 33.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 12 | SER | 0 | 0.119 | -0.047 | 31.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 12 | SER | 0 | -0.041 | 0.057 | 30.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 13 | GLN | 0 | 0.161 | -0.082 | 28.697 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 13 | GLN | 0 | -0.101 | 0.094 | 26.200 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 14 | GLN | 0 | 0.076 | -0.091 | 27.968 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 14 | GLN | 0 | -0.086 | 0.114 | 30.428 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 15 | SER | 0 | 0.043 | -0.080 | 27.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 15 | SER | 0 | -0.008 | 0.068 | 27.747 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 16 | LEU | 0 | 0.047 | -0.132 | 24.455 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 16 | LEU | 0 | -0.063 | 0.123 | 22.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 17 | ASP | 0 | 0.074 | -0.113 | 23.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 17 | ASP | -1 | -0.858 | -0.797 | 26.183 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 18 | ILE | 0 | 0.098 | -0.068 | 23.955 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 18 | ILE | 0 | -0.128 | 0.076 | 24.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 19 | GLN | 0 | 0.040 | -0.110 | 21.460 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 19 | GLN | 0 | -0.067 | 0.065 | 20.477 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 20 | ILE | 0 | 0.110 | -0.062 | 19.223 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 20 | ILE | 0 | -0.106 | 0.083 | 19.442 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 21 | ARG | 0 | 0.052 | -0.089 | 19.187 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 21 | ARG | 1 | 0.876 | 1.058 | 23.000 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 22 | ALA | 0 | 0.143 | -0.056 | 20.110 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 22 | ALA | 0 | -0.105 | 0.074 | 20.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 23 | LEU | 0 | 0.053 | -0.117 | 16.072 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 23 | LEU | 0 | -0.122 | 0.086 | 14.437 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 24 | LYS | 0 | 0.102 | -0.071 | 15.155 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 24 | LYS | 1 | 0.836 | 1.033 | 17.105 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 25 | ASP | 0 | 0.046 | -0.102 | 16.868 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 25 | ASP | -1 | -1.020 | -0.855 | 19.653 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 26 | ALA | 0 | 0.058 | -0.108 | 14.930 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 26 | ALA | 0 | -0.068 | 0.104 | 14.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 27 | GLY | 0 | -0.061 | -0.115 | 12.833 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 28 | VAL | 0 | 0.028 | -0.036 | 11.155 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 28 | VAL | 0 | -0.061 | 0.133 | 10.928 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 29 | LYS | 0 | 0.115 | -0.080 | 11.438 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 29 | LYS | 1 | 0.861 | 1.055 | 9.304 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 30 | ALA | 0 | 0.173 | -0.076 | 13.309 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 30 | ALA | 0 | -0.083 | 0.087 | 17.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 31 | ASN | 0 | 0.048 | -0.072 | 15.193 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 31 | ASN | 0 | -0.095 | 0.054 | 13.458 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 32 | ARG | 0 | 0.017 | -0.127 | 11.364 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 32 | ARG | 1 | 0.794 | 1.065 | 6.734 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 33 | ILE | 0 | 0.113 | -0.063 | 12.479 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 33 | ILE | 0 | -0.102 | 0.080 | 14.522 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 34 | PHE | 0 | 0.056 | -0.111 | 15.210 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 34 | PHE | 0 | -0.055 | 0.115 | 12.511 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 35 | THR | 0 | 0.029 | -0.103 | 17.249 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 35 | THR | 0 | -0.033 | 0.043 | 20.103 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 36 | ASP | 0 | 0.015 | -0.084 | 20.628 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 36 | ASP | -1 | -0.790 | -0.739 | 21.443 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 37 | LYS | 0 | 0.046 | -0.091 | 23.517 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 37 | LYS | 1 | 0.881 | 1.060 | 27.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 38 | ALA | 0 | 0.180 | -0.016 | 27.180 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 38 | ALA | 0 | -0.136 | 0.050 | 30.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 39 | SER | 0 | -0.030 | -0.147 | 30.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 39 | SER | 0 | 0.005 | 0.061 | 31.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 40 | GLY | 0 | -0.036 | -0.098 | 33.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 41 | SER | 0 | -0.035 | 0.018 | 34.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 41 | SER | 0 | 0.036 | 0.076 | 34.861 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 42 | SER | 0 | -0.002 | -0.071 | 31.301 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 42 | SER | 0 | -0.084 | 0.045 | 30.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 43 | THR | 0 | -0.020 | -0.121 | 29.914 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 43 | THR | 0 | -0.034 | 0.056 | 30.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 44 | ASP | 0 | 0.102 | -0.044 | 27.377 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 44 | ASP | -1 | -0.887 | -0.760 | 27.459 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 45 | ARG | 0 | 0.053 | -0.104 | 23.810 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 45 | ARG | 1 | 0.780 | 0.988 | 22.600 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 46 | GLU | 0 | 0.117 | -0.123 | 21.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 46 | GLU | -1 | -0.982 | -0.833 | 23.124 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 47 | GLY | 0 | 0.002 | -0.095 | 19.637 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 48 | LEU | 0 | 0.138 | 0.014 | 17.796 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 48 | LEU | 0 | -0.138 | 0.080 | 16.926 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 49 | ASP | 0 | 0.092 | -0.111 | 17.396 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 49 | ASP | -1 | -0.955 | -0.815 | 20.567 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 50 | LEU | 0 | 0.036 | -0.127 | 17.070 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 50 | LEU | 0 | -0.091 | 0.091 | 16.677 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 51 | LEU | 0 | 0.078 | -0.104 | 13.513 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 51 | LEU | 0 | -0.101 | 0.098 | 11.405 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 52 | ARG | 0 | 0.061 | -0.120 | 12.731 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 52 | ARG | 1 | 0.713 | 0.938 | 16.412 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 53 | MET | 0 | 0.092 | -0.076 | 13.880 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 53 | MET | 0 | -0.164 | 0.065 | 15.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 54 | LYS | 0 | 0.112 | -0.051 | 11.444 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 54 | LYS | 1 | 0.788 | 1.011 | 10.562 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 55 | VAL | 0 | -0.001 | -0.104 | 8.285 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 55 | VAL | 0 | -0.063 | 0.092 | 8.922 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 56 | GLU | 0 | 0.081 | -0.086 | 6.992 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 56 | GLU | -1 | -0.884 | -0.797 | 6.060 | 1.175 | 1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 57 | GLU | 0 | 0.130 | -0.114 | 6.686 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 57 | GLU | -1 | -1.020 | -0.830 | 7.928 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 58 | GLY | 0 | -0.061 | -0.122 | 4.481 | 0.057 | 0.131 | -0.001 | -0.016 | -0.057 | 0.000 |
| 112 | B | 59 | ASP | 0 | 0.103 | 0.025 | 3.162 | -1.548 | -0.123 | 0.162 | -0.826 | -0.762 | -0.007 |
| 113 | B | 59 | ASP | -1 | -0.900 | -0.829 | 2.836 | -2.076 | -0.264 | 0.260 | -1.156 | -0.916 | -0.011 |
| 114 | B | 60 | VAL | 0 | 0.088 | -0.116 | 4.166 | 0.047 | 0.093 | -0.001 | -0.004 | -0.041 | 0.000 |
| 115 | B | 60 | VAL | 0 | -0.081 | 0.107 | 4.411 | -0.081 | -0.049 | -0.001 | -0.005 | -0.026 | 0.000 |
| 116 | B | 61 | ILE | 0 | 0.027 | -0.132 | 6.390 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 61 | ILE | 0 | -0.073 | 0.106 | 9.247 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 62 | LEU | 0 | 0.070 | -0.114 | 9.749 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 62 | LEU | 0 | -0.074 | 0.114 | 10.059 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 63 | VAL | 0 | 0.134 | -0.098 | 12.291 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 63 | VAL | 0 | -0.106 | 0.110 | 14.410 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 64 | LYS | 0 | 0.116 | -0.040 | 15.908 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 64 | LYS | 1 | 0.816 | 1.038 | 19.700 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 65 | LYS | 0 | 0.115 | -0.097 | 19.070 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 65 | LYS | 1 | 0.853 | 1.057 | 22.572 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 66 | LEU | 0 | 0.105 | -0.093 | 20.296 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 66 | LEU | 0 | -0.066 | 0.118 | 19.916 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 67 | ASP | 0 | 0.063 | -0.081 | 21.460 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 67 | ASP | -1 | -0.871 | -0.827 | 24.952 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 68 | ARG | 0 | -0.024 | -0.147 | 21.596 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 68 | ARG | 1 | 0.768 | 1.016 | 20.728 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 69 | LEU | 0 | 0.076 | -0.066 | 19.690 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 69 | LEU | 0 | -0.083 | 0.110 | 17.275 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 70 | GLY | 0 | 0.022 | -0.114 | 20.497 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 71 | ARG | 0 | 0.016 | -0.006 | 23.247 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 71 | ARG | 1 | 0.815 | 1.024 | 26.256 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 72 | ASP | 0 | 0.042 | -0.095 | 26.318 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 72 | ASP | -1 | -0.876 | -0.833 | 28.237 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 73 | THR | 0 | 0.040 | -0.093 | 25.740 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 73 | THR | 0 | 0.005 | 0.074 | 26.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 74 | ALA | 0 | 0.158 | -0.054 | 25.285 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 74 | ALA | 0 | -0.082 | 0.108 | 28.326 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 75 | ASP | 0 | 0.102 | -0.077 | 24.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 75 | ASP | -1 | -0.903 | -0.797 | 24.191 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 76 | MET | 0 | 0.124 | -0.077 | 21.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 76 | MET | 0 | -0.127 | 0.093 | 20.941 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 77 | ILE | 0 | 0.103 | -0.079 | 20.329 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 77 | ILE | 0 | -0.109 | 0.081 | 22.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 78 | GLN | 0 | 0.050 | -0.103 | 20.718 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 78 | GLN | 0 | -0.120 | 0.071 | 21.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 79 | LEU | 0 | 0.101 | -0.087 | 18.928 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 79 | LEU | 0 | -0.104 | 0.083 | 17.987 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 80 | ILE | 0 | 0.097 | -0.076 | 16.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 80 | ILE | 0 | -0.089 | 0.077 | 15.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 81 | LYS | 0 | 0.106 | -0.083 | 15.944 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 81 | LYS | 1 | 0.805 | 1.012 | 19.842 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 82 | GLU | 0 | 0.090 | -0.071 | 17.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 82 | GLU | -1 | -0.896 | -0.776 | 17.221 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 83 | PHE | 0 | 0.017 | -0.107 | 13.187 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 83 | PHE | 0 | -0.101 | 0.070 | 12.141 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 84 | ASP | 0 | 0.179 | -0.047 | 12.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 84 | ASP | -1 | -0.963 | -0.865 | 14.385 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 85 | ALA | 0 | 0.066 | -0.090 | 13.917 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 85 | ALA | 0 | -0.122 | 0.076 | 16.637 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 86 | GLN | 0 | -0.019 | -0.137 | 12.480 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 86 | GLN | 0 | -0.111 | 0.072 | 11.670 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 87 | GLY | 0 | 0.046 | -0.073 | 10.297 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 88 | VAL | 0 | 0.070 | 0.005 | 7.951 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 88 | VAL | 0 | -0.144 | 0.075 | 8.127 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 89 | ALA | 0 | 0.105 | -0.098 | 7.835 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 89 | ALA | 0 | -0.072 | 0.131 | 7.929 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 90 | VAL | 0 | 0.042 | -0.146 | 9.237 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 90 | VAL | 0 | -0.087 | 0.108 | 12.067 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 91 | ARG | 0 | 0.079 | -0.100 | 11.634 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 91 | ARG | 1 | 0.764 | 0.986 | 7.861 | 1.128 | 1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 92 | PHE | 0 | 0.082 | -0.092 | 12.824 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 92 | PHE | 0 | -0.099 | 0.074 | 16.637 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 93 | ILE | 0 | 0.102 | -0.079 | 16.314 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 93 | ILE | 0 | -0.114 | 0.070 | 15.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 94 | ASP | 0 | 0.086 | -0.094 | 17.397 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 94 | ASP | -1 | -0.951 | -0.882 | 21.698 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 95 | ASP | 0 | 0.023 | -0.110 | 20.478 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 95 | ASP | -1 | -0.938 | -0.866 | 20.241 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 96 | GLY | 0 | 0.013 | -0.065 | 18.435 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 97 | ILE | 0 | 0.045 | -0.004 | 17.720 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 97 | ILE | 0 | -0.084 | 0.085 | 17.345 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 98 | SER | 0 | 0.017 | -0.110 | 13.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 98 | SER | 0 | 0.010 | 0.096 | 12.709 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 99 | THR | 0 | -0.079 | -0.082 | 12.898 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 99 | THR | 0 | -0.041 | 0.081 | 13.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 100 | ASP | 0 | 0.137 | -0.061 | 10.011 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 100 | ASP | -1 | -0.836 | -0.786 | 8.488 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 101 | GLY | 0 | -0.048 | -0.138 | 11.213 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 102 | ASP | 0 | 0.101 | 0.028 | 12.806 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 102 | ASP | -1 | -1.013 | -0.869 | 17.345 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 103 | MET | 0 | 0.126 | -0.104 | 16.584 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 103 | MET | 0 | -0.114 | 0.107 | 17.294 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 104 | GLY | 0 | 0.028 | -0.089 | 14.677 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 105 | GLN | 0 | 0.204 | 0.025 | 15.560 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 105 | GLN | 0 | -0.064 | 0.113 | 18.025 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 106 | MET | 0 | 0.089 | -0.097 | 18.243 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 106 | MET | 0 | -0.073 | 0.124 | 20.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 107 | VAL | 0 | 0.038 | -0.108 | 18.454 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 107 | VAL | 0 | -0.043 | 0.110 | 17.526 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 108 | VAL | 0 | 0.096 | -0.143 | 18.470 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 108 | VAL | 0 | -0.040 | 0.178 | 16.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 109 | THR | 0 | 0.031 | -0.091 | 19.478 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 109 | THR | 0 | -0.067 | 0.061 | 21.345 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 110 | ILE | 0 | 0.056 | -0.108 | 22.692 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 110 | ILE | 0 | -0.055 | 0.125 | 23.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 111 | LEU | 0 | 0.048 | -0.122 | 22.306 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 111 | LEU | 0 | -0.031 | 0.131 | 20.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 112 | SER | 0 | 0.053 | -0.110 | 23.377 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 112 | SER | 0 | -0.069 | 0.038 | 22.388 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 113 | ALA | 0 | 0.026 | -0.112 | 24.685 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 113 | ALA | 0 | -0.066 | 0.126 | 27.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 114 | VAL | 0 | 0.051 | -0.127 | 27.016 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 114 | VAL | 0 | -0.073 | 0.123 | 26.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 115 | ALA | 0 | 0.177 | -0.063 | 26.920 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 115 | ALA | 0 | -0.109 | 0.087 | 26.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 116 | GLN | 0 | 0.014 | -0.127 | 28.193 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 116 | GLN | 0 | -0.067 | 0.094 | 28.912 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 117 | ALA | 0 | 0.056 | -0.118 | 30.312 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 117 | ALA | 0 | -0.068 | 0.115 | 31.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 118 | GLU | 0 | 0.043 | -0.131 | 31.927 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 118 | GLU | -1 | -0.949 | -0.828 | 29.699 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 119 | ARG | 0 | 0.069 | -0.102 | 32.620 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 119 | ARG | 1 | 0.880 | 1.079 | 27.624 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 120 | ARG | 0 | 0.067 | -0.097 | 34.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 120 | ARG | 1 | 0.830 | 1.038 | 33.948 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 121 | ARG | 0 | 0.097 | -0.087 | 36.185 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 121 | ARG | 1 | 0.860 | 1.077 | 33.670 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 122 | ILE | 0 | 0.090 | -0.077 | 37.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 122 | ILE | 0 | -0.087 | 0.093 | 35.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 123 | LEU | 0 | 0.026 | -0.089 | 38.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 123 | LEU | 0 | -0.137 | 0.053 | 36.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 124 | GLU | 0 | 0.095 | -0.115 | 40.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 124 | GLU | -1 | -0.947 | -0.820 | 40.512 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 125 | ARG | 0 | 0.180 | -0.064 | 42.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 125 | ARG | 1 | 0.900 | 1.091 | 44.228 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 126 | THR | 0 | -0.012 | -0.068 | 43.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 126 | THR | 0 | -0.042 | 0.038 | 42.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 127 | ASN | 0 | 0.056 | -0.062 | 41.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 127 | ASN | 0 | -0.113 | 0.039 | 39.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 128 | GLU | 0 | 0.091 | -0.160 | 43.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 128 | GLU | -1 | -0.934 | -0.793 | 44.785 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 129 | GLY | 0 | 0.010 | -0.079 | 46.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 130 | ARG | 0 | 0.106 | 0.004 | 45.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 130 | ARG | 1 | 0.778 | 1.042 | 39.950 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 131 | GLN | 0 | 0.002 | -0.135 | 46.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 131 | GLN | 0 | -0.037 | 0.110 | 43.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 132 | GLU | 0 | 0.132 | -0.096 | 47.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 132 | GLU | -1 | -0.944 | -0.795 | 50.957 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 133 | ALA | 0 | 0.112 | -0.085 | 50.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 133 | ALA | 0 | -0.103 | 0.082 | 49.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 134 | LYS | 0 | 0.079 | -0.105 | 48.619 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 134 | LYS | 1 | 0.847 | 1.064 | 44.832 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 135 | LEU | 0 | 0.056 | -0.109 | 49.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 135 | LEU | 0 | -0.067 | 0.107 | 51.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 136 | LYS | 0 | 0.039 | -0.110 | 52.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 136 | LYS | 1 | 0.768 | 1.027 | 54.257 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 137 | GLY | 0 | 0.020 | -0.079 | 53.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 138 | ILE | 0 | 0.034 | -0.012 | 52.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 138 | ILE | 0 | -0.088 | 0.101 | 50.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 139 | LYS | 0 | 0.068 | -0.108 | 50.852 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 139 | LYS | 1 | 0.878 | 1.069 | 51.307 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 140 | PHE | 0 | 0.072 | -0.071 | 46.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 140 | PHE | 0 | -0.097 | 0.077 | 45.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 141 | GLY | 0 | 0.020 | -0.104 | 44.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 142 | ARG | 0 | 0.159 | 0.015 | 44.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 142 | ARG | 1 | 0.845 | 1.073 | 43.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 143 | ARG | 0 | 0.037 | -0.094 | 46.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 143 | ARG | 1 | 0.932 | 1.087 | 49.788 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 144 | ARG | 0 | 0.047 | -0.116 | 49.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 144 | ARG | 1 | 0.892 | 1.067 | 50.794 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 145 | THR | 0 | 0.064 | -0.064 | 50.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 145 | THR | 0 | -0.032 | 0.075 | 50.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 146 | VAL | 0 | 0.035 | -0.086 | 52.200 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 146 | VAL | 0 | -0.082 | 0.097 | 50.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 147 | ASP | 0 | 0.152 | -0.110 | 53.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 147 | ASP | -1 | -0.902 | -0.792 | 58.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 148 | ARG | 0 | 0.021 | -0.118 | 55.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 148 | ARG | 1 | 0.662 | 0.916 | 50.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 149 | ASN | 0 | 0.149 | -0.042 | 56.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 149 | ASN | 0 | -0.057 | 0.088 | 61.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 150 | VAL | 0 | 0.087 | -0.105 | 59.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 150 | VAL | 0 | -0.078 | 0.127 | 58.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 151 | VAL | 0 | 0.115 | -0.084 | 55.801 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 151 | VAL | 0 | -0.105 | 0.079 | 53.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 152 | LEU | 0 | 0.066 | -0.138 | 57.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 152 | LEU | 0 | -0.056 | 0.114 | 56.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 153 | THR | 0 | 0.026 | -0.061 | 59.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 153 | THR | 0 | -0.059 | 0.062 | 62.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 154 | LEU | 0 | 0.010 | -0.111 | 60.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 154 | LEU | 0 | -0.039 | 0.097 | 58.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 155 | HIS | 0 | 0.173 | -0.033 | 58.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 155 | HIS | 0 | -0.057 | 0.094 | 56.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 156 | GLN | 0 | 0.073 | -0.089 | 59.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 156 | GLN | 0 | -0.122 | 0.091 | 62.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 157 | LYS | 0 | 0.006 | -0.145 | 62.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 157 | LYS | 1 | 0.867 | 1.068 | 63.877 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 158 | GLY | 0 | 0.000 | -0.073 | 61.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 159 | THR | 0 | -0.011 | 0.008 | 59.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 159 | THR | 0 | -0.107 | 0.025 | 58.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 160 | GLY | 0 | 0.065 | -0.050 | 56.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 161 | ALA | 0 | 0.159 | -0.002 | 52.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 161 | ALA | 0 | -0.094 | 0.095 | 51.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 162 | THR | 0 | -0.013 | -0.122 | 51.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 162 | THR | 0 | -0.023 | 0.061 | 49.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 163 | GLU | 0 | 0.113 | -0.082 | 52.059 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 163 | GLU | -1 | -0.981 | -0.818 | 56.536 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 164 | ILE | 0 | 0.123 | -0.074 | 55.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 164 | ILE | 0 | -0.104 | 0.076 | 54.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 165 | ALA | 0 | 0.053 | -0.096 | 50.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 165 | ALA | 0 | -0.102 | 0.081 | 49.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 166 | HIS | 0 | 0.135 | -0.097 | 51.945 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 166 | HIS | 0 | -0.118 | 0.085 | 52.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 167 | GLN | 0 | 0.057 | -0.073 | 53.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 167 | GLN | 0 | -0.110 | 0.078 | 56.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 168 | LEU | 0 | 0.001 | -0.107 | 54.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 168 | LEU | 0 | -0.088 | 0.067 | 53.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 169 | SER | 0 | 0.039 | -0.071 | 51.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 169 | SER | 0 | -0.016 | 0.094 | 51.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 170 | ILE | 0 | 0.049 | -0.071 | 48.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 170 | ILE | 0 | -0.131 | 0.048 | 49.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 171 | ALA | 0 | 0.186 | -0.076 | 45.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 171 | ALA | 0 | -0.099 | 0.100 | 44.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 172 | ARG | 0 | 0.190 | -0.083 | 46.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 172 | ARG | 1 | 0.860 | 1.080 | 44.535 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 173 | SER | 0 | -0.028 | -0.104 | 44.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 173 | SER | 0 | -0.011 | 0.074 | 42.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 174 | THR | 0 | 0.015 | -0.062 | 45.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 174 | THR | 0 | -0.039 | 0.053 | 46.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 175 | VAL | 0 | 0.104 | -0.091 | 47.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 175 | VAL | 0 | -0.059 | 0.125 | 50.638 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 176 | TYR | 0 | 0.080 | -0.086 | 48.474 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 176 | TYR | 0 | -0.035 | 0.090 | 47.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 177 | LYS | 0 | 0.159 | -0.042 | 46.997 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 177 | LYS | 1 | 0.864 | 1.071 | 43.149 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 178 | ILE | 0 | 0.074 | -0.075 | 48.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 178 | ILE | 0 | -0.106 | 0.050 | 50.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 179 | LEU | 0 | 0.073 | -0.108 | 51.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 179 | LEU | 0 | -0.096 | 0.097 | 52.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 180 | GLU | 0 | 0.079 | -0.093 | 49.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 180 | GLU | -1 | -0.984 | -0.835 | 46.920 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 181 | ASP | 0 | 0.021 | -0.139 | 51.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 181 | ASP | -1 | -0.903 | -0.817 | 49.271 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 182 | GLU | 0 | 0.079 | -0.057 | 51.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 182 | GLU | -1 | -0.889 | -0.801 | 54.736 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 183 | ARG | 0 | 0.113 | -0.078 | 54.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 183 | ARG | 1 | 0.743 | 1.000 | 50.113 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 184 | ALA | 0 | 0.032 | -0.106 | 52.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 184 | ALA | 0 | -0.084 | 0.091 | 52.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 185 | SER | 0 | -0.092 | -0.147 | 54.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 185 | SER | 0 | 0.014 | 0.033 | 54.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |