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: 9LYY2
Calculation Name: 1A3A-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1A3A
Chain ID: A
UniProt ID: P00550
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 | 274 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1361163.857163 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1305699.427618 |
| FMO2-HF: Total energy | -55464.429545 |
| FMO2-MP2: Total energy | -55628.270366 |
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:4:LEU)
Summations of interaction energy for
fragment #1(A:4:LEU)
| 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. |
| -1.151 | 1.191 | -0.021 | -1.106 | -1.213 | 0 |
Interaction energy analysis for fragmet #1(A:4:LEU)
| 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 | 5 | PHE | 0 | -0.060 | 0.105 | 3.425 | -0.012 | 0.506 | 0.008 | -0.197 | -0.328 | 0.000 |
| 5 | A | 6 | LYS | 0 | 0.140 | -0.105 | 3.795 | 1.372 | 3.013 | -0.025 | -0.876 | -0.739 | 0.000 |
| 6 | A | 6 | LYS | 1 | 0.898 | 1.075 | 6.457 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LEU | 0 | 0.079 | -0.104 | 6.918 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 7 | LEU | 0 | -0.088 | 0.131 | 8.790 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 8 | GLY | 0 | 0.018 | -0.106 | 10.067 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 9 | ALA | 0 | 0.176 | 0.034 | 13.605 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 9 | ALA | 0 | -0.063 | 0.100 | 18.308 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 10 | GLU | 0 | 0.070 | -0.123 | 16.053 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 10 | GLU | -1 | -1.041 | -0.864 | 14.973 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 11 | ASN | 0 | 0.056 | -0.039 | 12.770 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 11 | ASN | 0 | -0.168 | 0.010 | 9.702 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 12 | ILE | 0 | 0.112 | -0.089 | 13.709 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 12 | ILE | 0 | -0.097 | 0.079 | 13.759 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 13 | PHE | 0 | 0.053 | -0.088 | 15.798 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 13 | PHE | 0 | -0.107 | 0.075 | 15.993 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 14 | LEU | 0 | 0.114 | -0.127 | 18.953 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 14 | LEU | 0 | -0.051 | 0.123 | 18.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 15 | GLY | 0 | -0.005 | -0.095 | 21.229 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 16 | ARG | 0 | 0.018 | -0.040 | 22.953 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 16 | ARG | 1 | 0.846 | 1.068 | 21.178 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 17 | LYS | 0 | 0.079 | -0.107 | 24.197 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 17 | LYS | 1 | 0.757 | 0.994 | 28.058 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 18 | ALA | 0 | 0.090 | -0.129 | 25.821 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 18 | ALA | 0 | -0.092 | 0.113 | 25.229 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 19 | ALA | 0 | 0.112 | -0.075 | 27.156 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 19 | ALA | 0 | -0.103 | 0.098 | 31.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 20 | THR | 0 | -0.049 | -0.112 | 28.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 20 | THR | 0 | -0.021 | 0.069 | 28.513 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 21 | LYS | 0 | 0.191 | -0.063 | 24.055 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 21 | LYS | 1 | 0.806 | 1.051 | 23.199 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 22 | GLU | 0 | 0.009 | -0.148 | 23.320 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 22 | GLU | -1 | -0.950 | -0.829 | 26.201 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 23 | GLU | 0 | 0.144 | -0.118 | 24.368 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 23 | GLU | -1 | -0.973 | -0.809 | 26.240 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 24 | ALA | 0 | 0.101 | -0.099 | 22.254 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 24 | ALA | 0 | -0.059 | 0.113 | 21.321 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 25 | ILE | 0 | 0.009 | -0.120 | 19.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 25 | ILE | 0 | -0.081 | 0.100 | 19.258 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 26 | ARG | 0 | 0.090 | -0.078 | 19.900 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 26 | ARG | 1 | 0.810 | 1.041 | 24.038 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 27 | PHE | 0 | 0.107 | -0.075 | 21.610 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 27 | PHE | 0 | -0.084 | 0.076 | 19.841 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 28 | ALA | 0 | 0.097 | -0.107 | 17.283 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 28 | ALA | 0 | -0.071 | 0.107 | 16.201 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 29 | GLY | 0 | 0.023 | -0.116 | 16.976 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 30 | GLU | 0 | 0.097 | -0.016 | 18.117 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 30 | GLU | -1 | -0.968 | -0.822 | 21.823 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 31 | GLN | 0 | -0.013 | -0.146 | 17.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 31 | GLN | 0 | -0.049 | 0.108 | 17.317 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 32 | LEU | 0 | 0.080 | -0.080 | 14.395 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 32 | LEU | 0 | -0.064 | 0.087 | 11.841 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 33 | VAL | 0 | 0.066 | -0.096 | 15.169 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 33 | VAL | 0 | -0.110 | 0.094 | 18.490 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 34 | LYS | 0 | 0.060 | -0.101 | 17.964 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 34 | LYS | 1 | 0.853 | 1.067 | 19.268 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 35 | GLY | 0 | 0.003 | -0.082 | 14.954 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 36 | GLY | 0 | 0.010 | -0.009 | 14.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 37 | TYR | 0 | 0.024 | -0.024 | 11.997 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 37 | TYR | 0 | -0.065 | 0.100 | 8.634 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 38 | VAL | 0 | -0.019 | -0.106 | 12.599 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 38 | VAL | 0 | -0.005 | 0.107 | 13.023 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 39 | GLU | 0 | 0.117 | -0.095 | 15.106 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 39 | GLU | -1 | -0.920 | -0.798 | 18.334 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 40 | PRO | 0 | 0.021 | -0.101 | 18.709 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 41 | GLU | 0 | 0.064 | -0.023 | 21.313 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 41 | GLU | -1 | -0.896 | -0.784 | 21.368 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 42 | TYR | 0 | 0.098 | -0.106 | 16.960 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 42 | TYR | 0 | -0.109 | 0.058 | 12.373 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 43 | VAL | 0 | 0.039 | -0.108 | 18.317 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 43 | VAL | 0 | -0.083 | 0.102 | 19.573 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 44 | GLN | 0 | 0.098 | -0.086 | 20.149 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 44 | GLN | 0 | -0.117 | 0.064 | 23.313 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 45 | ALA | 0 | 0.117 | -0.078 | 19.060 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 45 | ALA | 0 | -0.075 | 0.088 | 18.240 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 46 | MET | 0 | 0.050 | -0.102 | 18.140 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 46 | MET | 0 | -0.111 | 0.083 | 15.590 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 47 | LEU | 0 | 0.046 | -0.101 | 18.800 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 47 | LEU | 0 | -0.105 | 0.089 | 22.505 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 48 | ASP | 0 | 0.101 | -0.112 | 22.317 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 48 | ASP | -1 | -0.959 | -0.818 | 22.115 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 49 | ARG | 0 | 0.116 | -0.117 | 18.881 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 49 | ARG | 1 | 0.741 | 1.028 | 15.800 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 50 | GLU | 0 | 0.068 | -0.086 | 20.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 50 | GLU | -1 | -0.825 | -0.741 | 20.346 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 51 | LYS | 0 | 0.018 | -0.115 | 21.967 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 51 | LYS | 1 | 0.876 | 1.060 | 25.561 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 52 | LEU | 0 | 0.026 | -0.087 | 23.239 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 52 | LEU | 0 | -0.113 | 0.072 | 22.013 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 53 | THR | 0 | 0.012 | -0.095 | 21.124 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 53 | THR | 0 | -0.078 | 0.021 | 20.208 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 54 | PRO | 0 | 0.019 | -0.064 | 20.374 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 55 | THR | 0 | -0.032 | 0.021 | 17.635 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 55 | THR | 0 | -0.180 | -0.007 | 16.642 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 56 | TYR | 0 | 0.234 | -0.087 | 17.611 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 56 | TYR | 0 | -0.107 | 0.101 | 21.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 57 | LEU | 0 | 0.002 | -0.150 | 16.942 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 57 | LEU | 0 | -0.080 | 0.086 | 13.620 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 58 | GLY | 0 | 0.034 | -0.044 | 18.358 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 59 | GLU | 0 | 0.079 | -0.008 | 19.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 59 | GLU | -1 | -0.973 | -0.825 | 19.575 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 60 | SER | 0 | -0.013 | -0.098 | 19.862 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 60 | SER | 0 | -0.024 | 0.077 | 20.527 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 61 | ILE | 0 | 0.110 | -0.076 | 16.513 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 61 | ILE | 0 | -0.067 | 0.100 | 14.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 62 | ALA | 0 | 0.154 | -0.080 | 16.823 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 62 | ALA | 0 | -0.059 | 0.113 | 18.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 63 | VAL | 0 | -0.053 | -0.128 | 13.156 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 63 | VAL | 0 | -0.084 | 0.104 | 11.959 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 64 | PRO | 0 | 0.127 | -0.053 | 14.212 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 65 | HIS | 0 | 0.060 | 0.041 | 13.319 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 65 | HIS | 1 | 0.791 | 0.985 | 12.686 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 66 | GLY | 0 | 0.086 | -0.067 | 13.779 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 67 | THR | 0 | -0.040 | -0.022 | 15.717 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 67 | THR | 0 | -0.027 | 0.077 | 18.856 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 68 | VAL | 0 | 0.161 | -0.069 | 15.772 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 68 | VAL | 0 | -0.069 | 0.104 | 16.253 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 69 | GLU | 0 | -0.007 | -0.172 | 16.827 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 69 | GLU | -1 | -0.862 | -0.770 | 20.473 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 70 | ALA | 0 | 0.059 | -0.084 | 18.057 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 70 | ALA | 0 | -0.043 | 0.108 | 17.378 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 71 | LYS | 0 | 0.091 | -0.084 | 14.201 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 71 | LYS | 1 | 0.818 | 1.051 | 14.029 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 72 | ASP | 0 | 0.082 | -0.085 | 14.203 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 72 | ASP | -1 | -0.980 | -0.852 | 16.840 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 73 | ARG | 0 | 0.126 | -0.095 | 16.588 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 73 | ARG | 1 | 0.698 | 0.970 | 17.507 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 74 | VAL | 0 | 0.105 | -0.124 | 12.101 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 74 | VAL | 0 | -0.145 | 0.096 | 9.993 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 75 | LEU | 0 | 0.060 | -0.135 | 13.120 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 75 | LEU | 0 | -0.058 | 0.149 | 13.855 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 76 | LYS | 0 | 0.020 | -0.132 | 9.468 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 76 | LYS | 1 | 0.762 | 1.021 | 9.153 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 77 | THR | 0 | 0.037 | -0.061 | 5.377 | 0.562 | 0.592 | -0.002 | -0.001 | -0.027 | 0.000 |
| 138 | A | 77 | THR | 0 | -0.042 | 0.053 | 4.055 | 0.113 | 0.194 | 0.001 | -0.023 | -0.059 | 0.000 |
| 139 | A | 78 | GLY | 0 | -0.027 | -0.116 | 6.217 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 79 | VAL | 0 | 0.039 | 0.019 | 7.158 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 79 | VAL | 0 | -0.042 | 0.091 | 6.660 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 80 | VAL | 0 | 0.110 | -0.077 | 9.366 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 80 | VAL | 0 | -0.114 | 0.102 | 13.178 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 81 | PHE | 0 | 0.149 | -0.068 | 12.779 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 81 | PHE | 0 | -0.107 | 0.085 | 12.140 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 82 | CYS | 0 | 0.089 | -0.103 | 13.654 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 82 | CYS | 0 | -0.159 | 0.065 | 15.877 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 83 | GLN | 0 | 0.192 | -0.056 | 17.330 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 83 | GLN | 0 | -0.136 | 0.081 | 18.885 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 84 | TYR | 0 | 0.010 | -0.119 | 19.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 84 | TYR | 0 | -0.140 | 0.115 | 19.834 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 85 | PRO | 0 | 0.067 | -0.087 | 22.936 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 86 | GLU | 0 | 0.040 | -0.021 | 25.029 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 86 | GLU | -1 | -0.904 | -0.788 | 28.352 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 87 | GLY | 0 | -0.014 | -0.115 | 24.672 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 88 | VAL | 0 | 0.068 | -0.004 | 24.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 88 | VAL | 0 | -0.090 | 0.084 | 23.505 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 89 | ARG | 0 | 0.140 | -0.083 | 24.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 89 | ARG | 1 | 0.837 | 1.072 | 27.720 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 90 | PHE | 0 | -0.013 | -0.134 | 22.487 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 90 | PHE | 0 | -0.113 | 0.098 | 19.925 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 91 | GLY | 0 | 0.044 | -0.092 | 23.970 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 92 | GLU | 0 | 0.051 | -0.011 | 25.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 92 | GLU | -1 | -1.012 | -0.870 | 27.889 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 93 | GLU | 0 | 0.022 | -0.151 | 29.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 93 | GLU | -1 | -1.023 | -0.839 | 30.377 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 94 | GLU | 0 | 0.073 | -0.099 | 29.725 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 94 | GLU | -1 | -1.009 | -0.872 | 32.882 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 95 | ASP | 0 | 0.061 | -0.138 | 29.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 95 | ASP | -1 | -1.023 | -0.852 | 29.434 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 96 | ASP | 0 | 0.056 | -0.106 | 26.025 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 96 | ASP | -1 | -0.932 | -0.805 | 25.574 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 97 | ILE | 0 | 0.100 | -0.148 | 25.219 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 97 | ILE | 0 | -0.077 | 0.141 | 24.977 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 98 | ALA | 0 | 0.142 | -0.087 | 20.940 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 98 | ALA | 0 | -0.100 | 0.099 | 19.934 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 99 | ARG | 0 | 0.024 | -0.115 | 20.988 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 99 | ARG | 1 | 0.755 | 0.945 | 21.628 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 100 | LEU | 0 | 0.023 | -0.109 | 16.920 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 100 | LEU | 0 | -0.074 | 0.110 | 15.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 101 | VAL | 0 | 0.115 | -0.088 | 16.732 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 101 | VAL | 0 | -0.094 | 0.092 | 17.009 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 102 | ILE | 0 | 0.077 | -0.104 | 12.097 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 102 | ILE | 0 | -0.108 | 0.107 | 10.024 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 103 | GLY | 0 | 0.051 | -0.098 | 12.860 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 104 | ILE | 0 | 0.079 | 0.002 | 10.020 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 104 | ILE | 0 | -0.116 | 0.076 | 8.183 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 105 | ALA | 0 | 0.128 | -0.070 | 9.472 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 105 | ALA | 0 | -0.061 | 0.119 | 9.814 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 106 | ALA | 0 | 0.128 | -0.120 | 7.975 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 106 | ALA | 0 | -0.095 | 0.101 | 7.623 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 107 | ARG | 0 | 0.055 | -0.110 | 8.737 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 107 | ARG | 1 | 0.797 | 1.049 | 9.081 | 1.408 | 1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 108 | ASN | 0 | 0.087 | 0.013 | 10.299 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 108 | ASN | 0 | -0.186 | -0.024 | 11.359 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 109 | ASN | 0 | 0.149 | -0.012 | 12.134 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 109 | ASN | 0 | -0.124 | 0.040 | 13.113 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 110 | GLU | 0 | 0.117 | -0.130 | 7.559 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 110 | GLU | -1 | -0.933 | -0.826 | 6.479 | -2.555 | -2.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 111 | HIS | 0 | 0.146 | -0.069 | 7.125 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 111 | HIS | 0 | -0.044 | 0.093 | 10.673 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 112 | ILE | 0 | 0.002 | -0.109 | 9.193 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 112 | ILE | 0 | -0.067 | 0.106 | 10.853 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 113 | GLN | 0 | 0.100 | -0.083 | 6.807 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 113 | GLN | 0 | -0.019 | 0.100 | 6.149 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 114 | VAL | 0 | 0.051 | -0.081 | 4.849 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 114 | VAL | 0 | -0.063 | 0.091 | 4.408 | -0.197 | -0.152 | -0.001 | -0.009 | -0.035 | 0.000 |
| 208 | A | 115 | ILE | 0 | 0.175 | -0.068 | 5.858 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 115 | ILE | 0 | -0.084 | 0.108 | 10.061 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 116 | THR | 0 | 0.048 | -0.062 | 8.870 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 116 | THR | 0 | -0.099 | 0.036 | 8.386 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 117 | SER | 0 | 0.045 | -0.066 | 5.196 | 0.151 | 0.178 | -0.002 | 0.000 | -0.025 | 0.000 |
| 213 | A | 117 | SER | 0 | -0.112 | 0.021 | 4.808 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 118 | LEU | 0 | 0.011 | -0.112 | 6.719 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 118 | LEU | 0 | -0.070 | 0.079 | 7.174 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 119 | THR | 0 | 0.034 | -0.070 | 8.788 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 119 | THR | 0 | -0.062 | 0.036 | 11.526 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 120 | ASN | 0 | 0.091 | -0.020 | 10.504 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 120 | ASN | 0 | -0.163 | 0.009 | 10.023 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 121 | ALA | 0 | 0.122 | -0.067 | 10.109 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 121 | ALA | 0 | -0.124 | 0.060 | 9.235 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 122 | LEU | 0 | -0.045 | -0.103 | 11.285 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 122 | LEU | 0 | -0.088 | 0.062 | 12.014 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 123 | ASP | 0 | 0.115 | -0.061 | 14.112 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 123 | ASP | -1 | -0.959 | -0.867 | 15.507 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 124 | ASP | 0 | 0.103 | -0.080 | 16.538 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 124 | ASP | -1 | -0.930 | -0.858 | 18.027 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 125 | GLU | 0 | 0.176 | -0.098 | 18.800 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 125 | GLU | -1 | -1.014 | -0.831 | 22.522 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 126 | SER | 0 | 0.086 | -0.087 | 21.286 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 126 | SER | 0 | -0.072 | 0.060 | 22.214 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 127 | VAL | 0 | -0.039 | -0.123 | 17.415 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 127 | VAL | 0 | -0.059 | 0.112 | 15.260 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 128 | ILE | 0 | 0.069 | -0.108 | 17.867 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 128 | ILE | 0 | -0.044 | 0.123 | 17.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 129 | GLU | 0 | 0.084 | -0.100 | 18.772 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 129 | GLU | -1 | -0.869 | -0.755 | 23.214 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 130 | ARG | 0 | 0.062 | -0.103 | 21.246 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 130 | ARG | 1 | 0.784 | 1.029 | 20.354 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 131 | LEU | 0 | 0.090 | -0.107 | 17.411 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 131 | LEU | 0 | -0.117 | 0.098 | 14.599 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 132 | ALA | 0 | 0.086 | -0.110 | 18.768 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 132 | ALA | 0 | -0.062 | 0.127 | 21.010 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 133 | HIS | 0 | -0.050 | -0.122 | 21.093 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 133 | HIS | 0 | -0.083 | 0.112 | 24.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 134 | THR | 0 | 0.081 | -0.083 | 21.791 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 134 | THR | 0 | -0.046 | 0.038 | 19.683 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 135 | THR | 0 | 0.044 | -0.060 | 22.723 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 135 | THR | 0 | -0.065 | 0.054 | 25.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 136 | SER | 0 | 0.058 | -0.084 | 22.218 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 136 | SER | 0 | -0.031 | 0.083 | 22.202 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 137 | VAL | 0 | 0.138 | -0.071 | 18.474 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 137 | VAL | 0 | -0.081 | 0.092 | 17.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 138 | ASP | 0 | 0.077 | -0.116 | 17.464 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 138 | ASP | -1 | -1.006 | -0.852 | 20.471 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 139 | GLU | 0 | 0.117 | -0.096 | 18.046 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 139 | GLU | -1 | -0.887 | -0.772 | 19.713 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 140 | VAL | 0 | 0.086 | -0.095 | 16.166 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 140 | VAL | 0 | -0.089 | 0.093 | 14.034 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 141 | LEU | 0 | 0.026 | -0.106 | 13.282 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 141 | LEU | 0 | -0.111 | 0.071 | 12.811 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 142 | GLU | 0 | 0.085 | -0.133 | 13.359 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 142 | GLU | -1 | -1.032 | -0.841 | 17.476 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 143 | LEU | 0 | 0.054 | -0.124 | 15.116 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 143 | LEU | 0 | -0.111 | 0.106 | 15.894 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 144 | LEU | 0 | 0.048 | -0.087 | 11.168 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 144 | LEU | 0 | -0.079 | 0.102 | 10.085 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 145 | ALA | 0 | 0.091 | -0.139 | 9.765 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 145 | ALA | 0 | -0.046 | 0.151 | 12.565 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 146 | GLY | 0 | -0.046 | -0.116 | 10.488 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 147 | ARG | 0 | 0.121 | 0.032 | 7.209 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 147 | ARG | 1 | 0.808 | 1.052 | 5.399 | -3.867 | -3.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 148 | LYS | 0 | -0.121 | -0.148 | 4.828 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 148 | LYS | 1 | 0.927 | 0.966 | 7.670 | -2.171 | -2.171 | 0.000 | 0.000 | 0.000 | 0.000 |