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: 6GJ9Z
Calculation Name: 3Q0X-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3Q0X
Chain ID: A
UniProt ID: A9CQL4
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 397 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2074454.270001 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1992545.034055 |
| FMO2-HF: Total energy | -81909.235946 |
| FMO2-MP2: Total energy | -82150.025911 |
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:16:PHE)
Summations of interaction energy for
fragment #1(A:16:PHE)
| 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. |
| -10.889 | -4.94 | 2.489 | -3.64 | -4.799 | -0.001 |
Interaction energy analysis for fragmet #1(A:16:PHE)
| 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 | 17 | ASP | -1 | -0.856 | -0.767 | 4.455 | 0.540 | 0.831 | 0.000 | -0.122 | -0.169 | 0.000 |
| 5 | A | 18 | LEU | 0 | 0.064 | -0.105 | 3.851 | -0.741 | 0.397 | -0.005 | -0.599 | -0.534 | 0.002 |
| 6 | A | 18 | LEU | 0 | -0.071 | 0.085 | 4.325 | -0.024 | 0.067 | -0.001 | -0.015 | -0.075 | 0.000 |
| 7 | A | 19 | SER | 0 | 0.025 | -0.071 | 6.027 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 19 | SER | 0 | -0.065 | 0.043 | 8.844 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 20 | THR | 0 | -0.038 | -0.068 | 7.324 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 20 | THR | 0 | -0.079 | 0.017 | 7.316 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 21 | ALA | 0 | 0.132 | -0.079 | 7.072 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 21 | ALA | 0 | -0.100 | 0.097 | 6.056 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 22 | THR | 0 | 0.001 | -0.112 | 7.804 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | THR | 0 | -0.013 | 0.099 | 11.015 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | THR | 0 | 0.016 | -0.089 | 10.680 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | THR | 0 | -0.028 | 0.068 | 11.583 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | LEU | 0 | 0.009 | -0.095 | 12.291 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | LEU | 0 | -0.055 | 0.092 | 12.288 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | PHE | 0 | 0.148 | -0.088 | 14.224 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | PHE | 0 | -0.073 | 0.103 | 15.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | TRP | 0 | 0.035 | -0.104 | 14.757 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | TRP | 0 | -0.102 | 0.076 | 15.447 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | ARG | 0 | 0.019 | -0.125 | 16.922 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | ARG | 1 | 0.933 | 1.096 | 20.604 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | PRO | 0 | -0.021 | -0.089 | 19.656 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | VAL | 0 | 0.085 | 0.017 | 22.209 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | VAL | 0 | -0.088 | 0.078 | 20.861 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | PRO | 0 | 0.065 | -0.040 | 23.389 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | VAL | 0 | 0.034 | -0.031 | 23.891 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | VAL | 0 | -0.093 | 0.093 | 21.824 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | HIS | 0 | 0.117 | -0.055 | 25.276 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | HIS | 0 | -0.118 | 0.082 | 28.280 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | 0.103 | -0.106 | 25.379 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | VAL | 0 | -0.103 | 0.101 | 24.116 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | LYS | 0 | 0.141 | -0.064 | 26.094 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 34 | LYS | 1 | 0.661 | 0.948 | 27.568 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 35 | GLN | 0 | 0.156 | -0.054 | 26.785 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 35 | GLN | 0 | -0.073 | 0.104 | 26.121 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 36 | GLN | 0 | 0.097 | -0.101 | 27.517 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 36 | GLN | 0 | -0.115 | 0.086 | 28.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 37 | ASP | 0 | 0.027 | -0.107 | 29.459 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 37 | ASP | -1 | -0.986 | -0.852 | 31.754 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 38 | ARG | 0 | 0.102 | -0.084 | 30.503 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 38 | ARG | 1 | 0.686 | 0.935 | 25.959 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 39 | GLU | 0 | 0.110 | -0.094 | 31.523 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 39 | GLU | -1 | -0.980 | -0.838 | 34.214 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 40 | ASP | 0 | 0.069 | -0.126 | 30.886 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 40 | ASP | -1 | -0.906 | -0.784 | 31.327 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 41 | VAL | 0 | 0.030 | -0.095 | 30.036 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 41 | VAL | 0 | -0.085 | 0.098 | 28.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 42 | LEU | 0 | 0.122 | -0.099 | 28.930 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 42 | LEU | 0 | -0.130 | 0.091 | 28.350 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 43 | GLU | 0 | 0.034 | -0.123 | 26.215 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 43 | GLU | -1 | -0.873 | -0.807 | 25.330 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 44 | GLU | 0 | 0.141 | -0.091 | 25.560 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 44 | GLU | -1 | -0.967 | -0.840 | 25.080 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 45 | LEU | 0 | 0.004 | -0.123 | 21.403 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 45 | LEU | 0 | -0.078 | 0.093 | 20.355 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 46 | THR | 0 | 0.056 | -0.070 | 18.855 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 46 | THR | 0 | -0.110 | 0.028 | 16.854 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 47 | PHE | 0 | 0.135 | -0.088 | 15.999 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 47 | PHE | 0 | -0.081 | 0.101 | 16.429 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 48 | ARG | 0 | 0.127 | -0.081 | 13.223 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 48 | ARG | 1 | 0.681 | 0.968 | 11.767 | 1.051 | 1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 49 | ILE | 0 | 0.079 | -0.097 | 11.198 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 49 | ILE | 0 | -0.083 | 0.093 | 11.838 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 50 | LEU | 0 | 0.085 | -0.106 | 8.139 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 50 | LEU | 0 | -0.066 | 0.106 | 7.412 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 51 | THR | 0 | -0.018 | -0.076 | 7.549 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 51 | THR | 0 | -0.012 | 0.075 | 8.829 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 52 | GLY | 0 | 0.045 | -0.085 | 5.150 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 53 | VAL | 0 | 0.024 | -0.005 | 4.253 | -0.454 | -0.350 | -0.001 | -0.036 | -0.067 | 0.000 |
| 73 | A | 53 | VAL | 0 | -0.011 | 0.132 | 5.480 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 54 | ALA | 0 | 0.217 | -0.072 | 2.674 | 0.807 | 2.660 | 1.860 | -2.058 | -1.654 | -0.009 |
| 75 | A | 54 | ALA | 0 | -0.089 | 0.110 | 4.489 | -0.795 | -0.726 | 0.000 | -0.038 | -0.031 | 0.000 |
| 76 | A | 55 | LYS | 0 | 0.018 | -0.118 | 3.108 | -6.280 | -5.011 | 0.147 | -0.720 | -0.696 | 0.011 |
| 77 | A | 55 | LYS | 1 | 0.790 | 1.019 | 4.246 | -2.008 | -1.800 | 0.001 | -0.082 | -0.127 | 0.000 |
| 78 | A | 56 | GLN | 0 | 0.050 | -0.110 | 5.159 | -2.276 | -2.242 | -0.002 | -0.007 | -0.025 | 0.000 |
| 79 | A | 56 | GLN | 0 | -0.019 | 0.108 | 3.976 | 3.657 | 4.029 | 0.011 | -0.090 | -0.294 | 0.000 |
| 80 | A | 57 | ASN | 0 | 0.088 | -0.056 | 6.856 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 57 | ASN | 0 | -0.071 | 0.076 | 8.377 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 58 | HIS | 0 | 0.139 | -0.064 | 7.445 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 58 | HIS | 0 | -0.090 | 0.083 | 7.388 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 59 | ASN | 0 | 0.056 | -0.083 | 8.481 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 59 | ASN | 0 | -0.128 | 0.043 | 11.566 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 60 | LEU | 0 | 0.113 | -0.066 | 8.048 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 60 | LEU | 0 | -0.125 | 0.090 | 6.945 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 61 | ARG | 0 | 0.094 | -0.126 | 6.085 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 61 | ARG | 1 | 0.813 | 1.072 | 8.148 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 62 | ILE | 0 | 0.044 | -0.099 | 4.582 | 0.185 | 0.230 | -0.002 | -0.015 | -0.029 | 0.000 |
| 91 | A | 62 | ILE | 0 | -0.092 | 0.085 | 2.551 | -0.337 | 0.102 | 0.432 | -0.245 | -0.626 | -0.001 |
| 92 | A | 63 | LEU | 0 | 0.152 | -0.094 | 6.000 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 63 | LEU | 0 | -0.123 | 0.099 | 9.416 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 64 | ARG | 0 | 0.097 | -0.092 | 5.958 | 0.086 | 0.112 | -0.002 | 0.001 | -0.025 | 0.000 |
| 95 | A | 64 | ARG | 1 | 0.737 | 0.997 | 4.384 | 4.450 | 4.528 | 0.000 | -0.024 | -0.054 | 0.000 |
| 96 | A | 65 | ILE | 0 | 0.019 | -0.114 | 7.246 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 65 | ILE | 0 | -0.057 | 0.101 | 10.950 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 66 | HIS | 0 | 0.033 | -0.101 | 10.309 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 66 | HIS | 0 | -0.064 | 0.082 | 7.516 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 67 | ILE | 0 | 0.098 | -0.078 | 11.783 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 67 | ILE | 0 | -0.055 | 0.105 | 14.917 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 68 | SER | 0 | 0.037 | -0.053 | 15.582 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 68 | SER | 0 | -0.015 | 0.059 | 15.560 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 69 | SER | 0 | 0.099 | -0.070 | 17.342 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 69 | SER | 0 | -0.027 | 0.079 | 21.797 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 70 | ASP | 0 | 0.053 | -0.065 | 20.928 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 70 | ASP | -1 | -0.910 | -0.821 | 20.361 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 71 | SER | 0 | -0.023 | -0.116 | 22.265 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 71 | SER | 0 | 0.009 | 0.074 | 25.766 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 72 | ASP | 0 | 0.018 | -0.111 | 23.161 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 72 | ASP | -1 | -0.902 | -0.820 | 23.349 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 73 | LEU | 0 | 0.106 | -0.082 | 20.324 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 73 | LEU | 0 | -0.088 | 0.091 | 20.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 74 | PHE | 0 | 0.071 | -0.111 | 19.182 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 74 | PHE | 0 | -0.107 | 0.084 | 20.782 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 75 | PHE | 0 | 0.110 | -0.086 | 19.036 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 75 | PHE | 0 | -0.113 | 0.092 | 19.263 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 76 | LEU | 0 | 0.116 | -0.096 | 15.259 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 76 | LEU | 0 | -0.132 | 0.087 | 12.028 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 77 | HIS | 0 | 0.026 | -0.098 | 14.898 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 77 | HIS | 0 | -0.042 | 0.103 | 15.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 78 | THR | 0 | -0.078 | -0.087 | 10.545 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 78 | THR | 0 | -0.022 | 0.042 | 9.550 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 79 | LEU | 0 | 0.133 | -0.076 | 10.396 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 79 | LEU | 0 | -0.063 | 0.123 | 10.344 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 80 | GLU | 0 | 0.071 | -0.115 | 6.394 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 80 | GLU | -1 | -0.929 | -0.823 | 3.510 | -8.053 | -8.121 | 0.051 | 0.410 | -0.393 | -0.004 |
| 128 | A | 81 | VAL | 0 | 0.067 | -0.076 | 7.546 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 81 | VAL | 0 | -0.106 | 0.098 | 9.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 82 | SER | 0 | 0.085 | -0.063 | 7.690 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 82 | SER | 0 | -0.053 | 0.018 | 7.534 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 83 | GLU | 0 | 0.107 | -0.103 | 8.561 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 83 | GLU | -1 | -1.008 | -0.853 | 10.205 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 84 | GLU | 0 | 0.034 | -0.091 | 11.057 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 84 | GLU | -1 | -0.942 | -0.833 | 10.161 | 1.009 | 1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 85 | ASP | 0 | 0.114 | -0.117 | 11.443 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 85 | ASP | -1 | -0.984 | -0.847 | 10.817 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 86 | PHE | 0 | 0.077 | -0.092 | 12.716 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 86 | PHE | 0 | -0.070 | 0.086 | 13.067 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 87 | GLN | 0 | 0.088 | -0.094 | 14.424 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 87 | GLN | 0 | -0.097 | 0.087 | 17.692 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 88 | SER | 0 | -0.026 | -0.099 | 16.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 88 | SER | 0 | -0.022 | 0.059 | 16.810 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 89 | LEU | 0 | 0.117 | -0.060 | 16.075 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 89 | LEU | 0 | -0.086 | 0.079 | 13.739 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 90 | LYS | 0 | 0.053 | -0.112 | 17.484 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 90 | LYS | 1 | 0.688 | 0.976 | 18.707 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 91 | ASN | 0 | 0.057 | -0.089 | 19.877 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 91 | ASN | 0 | -0.078 | 0.070 | 21.736 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 92 | ASP | 0 | 0.089 | -0.072 | 21.220 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 92 | ASP | -1 | -0.932 | -0.815 | 19.940 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 93 | GLN | 0 | -0.027 | -0.139 | 21.762 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 93 | GLN | 0 | -0.055 | 0.081 | 20.293 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 94 | GLY | 0 | 0.026 | -0.089 | 22.982 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 95 | ILE | 0 | 0.072 | -0.009 | 21.211 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 95 | ILE | 0 | -0.125 | 0.102 | 18.831 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 96 | LEU | 0 | 0.081 | -0.086 | 22.738 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 96 | LEU | 0 | -0.057 | 0.108 | 25.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 97 | VAL | 0 | 0.046 | -0.087 | 21.660 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 97 | VAL | 0 | -0.055 | 0.090 | 19.913 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 98 | ASP | 0 | 0.089 | -0.083 | 19.122 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 98 | ASP | -1 | -0.810 | -0.767 | 18.199 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 99 | PHE | 0 | 0.136 | -0.094 | 14.352 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 99 | PHE | 0 | -0.081 | 0.123 | 9.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 100 | ALA | 0 | 0.097 | -0.106 | 14.361 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 100 | ALA | 0 | -0.080 | 0.111 | 15.464 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 101 | SER | 0 | 0.009 | -0.123 | 15.611 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 101 | SER | 0 | -0.089 | 0.039 | 19.813 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 102 | PHE | 0 | -0.027 | -0.093 | 16.417 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 102 | PHE | 0 | -0.066 | 0.104 | 13.618 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 103 | PRO | 0 | 0.031 | -0.112 | 13.543 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 104 | GLY | 0 | 0.055 | 0.021 | 15.612 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 105 | LYS | 0 | 0.123 | 0.048 | 19.160 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 105 | LYS | 1 | 0.810 | 1.030 | 19.824 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 106 | ILE | 0 | 0.072 | -0.102 | 17.138 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 106 | ILE | 0 | -0.088 | 0.090 | 15.725 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 107 | ILE | 0 | 0.110 | -0.083 | 18.403 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 107 | ILE | 0 | -0.103 | 0.100 | 16.256 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 108 | SER | 0 | 0.091 | -0.056 | 19.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 108 | SER | 0 | -0.072 | 0.055 | 22.450 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 109 | LEU | 0 | 0.004 | -0.117 | 22.188 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 109 | LEU | 0 | -0.137 | 0.071 | 21.796 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 110 | LEU | 0 | 0.150 | -0.071 | 20.811 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 110 | LEU | 0 | -0.069 | 0.093 | 17.610 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 111 | GLU | 0 | 0.076 | -0.124 | 22.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 111 | GLU | -1 | -0.990 | -0.844 | 22.574 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 112 | LYS | 0 | 0.048 | -0.101 | 24.636 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 112 | LYS | 1 | 0.794 | 1.021 | 26.394 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 113 | CYS | 0 | 0.146 | -0.076 | 25.629 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 113 | CYS | 0 | -0.179 | 0.058 | 24.709 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 114 | ILE | 0 | 0.061 | -0.076 | 25.806 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 114 | ILE | 0 | -0.131 | 0.053 | 22.804 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 115 | LEU | 0 | 0.009 | -0.098 | 27.019 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 115 | LEU | 0 | -0.091 | 0.079 | 28.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 116 | ALA | 0 | 0.151 | -0.073 | 29.933 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 116 | ALA | 0 | -0.104 | 0.109 | 30.475 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 117 | GLN | 0 | 0.000 | -0.128 | 31.855 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 117 | GLN | 0 | -0.119 | 0.072 | 35.102 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 118 | PRO | 0 | -0.055 | -0.159 | 35.297 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 119 | GLY | 0 | -0.012 | -0.022 | 37.526 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 120 | ASP | 0 | 0.093 | 0.004 | 36.629 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 120 | ASP | -1 | -0.907 | -0.783 | 35.294 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 121 | SER | 0 | 0.016 | -0.094 | 37.672 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 121 | SER | 0 | -0.053 | 0.048 | 39.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 122 | PRO | 0 | -0.044 | -0.108 | 34.942 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 123 | ARG | 0 | 0.064 | -0.014 | 33.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 123 | ARG | 1 | 0.805 | 1.063 | 32.936 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 124 | PHE | 0 | 0.073 | -0.110 | 29.169 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 124 | PHE | 0 | -0.053 | 0.121 | 27.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 125 | GLN | 0 | 0.170 | -0.076 | 28.313 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 125 | GLN | 0 | -0.090 | 0.100 | 29.041 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 126 | ALA | 0 | 0.147 | -0.083 | 23.972 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 126 | ALA | 0 | -0.050 | 0.115 | 23.032 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 127 | VAL | 0 | -0.011 | -0.121 | 24.121 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 127 | VAL | 0 | -0.112 | 0.072 | 25.787 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 128 | LEU | 0 | 0.138 | -0.085 | 22.270 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 128 | LEU | 0 | -0.071 | 0.111 | 19.322 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 129 | THR | 0 | 0.044 | -0.083 | 23.004 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 129 | THR | 0 | -0.084 | 0.069 | 24.465 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 130 | ILE | 0 | 0.138 | -0.083 | 22.542 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 130 | ILE | 0 | -0.081 | 0.111 | 21.548 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 131 | ARG | 0 | -0.020 | -0.133 | 23.186 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 131 | ARG | 1 | 0.786 | 1.026 | 24.248 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 132 | GLY | 0 | 0.035 | -0.086 | 23.034 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 133 | GLY | 0 | -0.021 | -0.016 | 20.291 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 134 | GLU | 0 | 0.101 | -0.011 | 18.508 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 134 | GLU | -1 | -0.901 | -0.817 | 17.501 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 135 | SER | 0 | -0.088 | -0.138 | 18.648 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 135 | SER | 0 | -0.033 | 0.049 | 18.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 136 | VAL | 0 | 0.100 | -0.072 | 18.981 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 136 | VAL | 0 | -0.091 | 0.095 | 21.261 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 137 | PHE | 0 | 0.155 | -0.079 | 19.090 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 137 | PHE | 0 | -0.063 | 0.092 | 18.244 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 138 | LYS | 0 | -0.020 | -0.089 | 20.384 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 138 | LYS | 1 | 0.841 | 1.037 | 23.510 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 139 | ILE | 0 | 0.112 | -0.092 | 22.722 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 139 | ILE | 0 | -0.077 | 0.111 | 20.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 140 | VAL | 0 | 0.009 | -0.125 | 24.440 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 140 | VAL | 0 | -0.096 | 0.080 | 27.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 141 | GLU | 0 | 0.192 | -0.063 | 28.134 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 141 | GLU | -1 | -0.931 | -0.813 | 30.484 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 142 | ILE | 0 | 0.018 | -0.123 | 31.100 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 142 | ILE | 0 | -0.085 | 0.099 | 32.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 143 | ASN | 0 | 0.187 | -0.034 | 34.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 143 | ASN | 0 | -0.159 | 0.043 | 37.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 144 | ASP | 0 | 0.098 | -0.050 | 37.746 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 144 | ASP | -1 | -0.928 | -0.843 | 41.486 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 145 | GLU | 0 | 0.151 | -0.101 | 38.632 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 145 | GLU | -1 | -1.049 | -0.862 | 40.625 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 146 | LYS | 0 | 0.065 | -0.106 | 37.572 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 146 | LYS | 1 | 0.752 | 1.029 | 34.409 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 147 | GLN | 0 | 0.157 | -0.067 | 33.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 147 | GLN | 0 | -0.065 | 0.105 | 30.843 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 148 | LEU | 0 | 0.023 | -0.151 | 31.636 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 148 | LEU | 0 | -0.068 | 0.127 | 30.913 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 149 | PRO | 0 | -0.002 | -0.112 | 26.257 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 150 | HIS | 0 | 0.106 | 0.037 | 26.092 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 150 | HIS | 0 | -0.120 | 0.059 | 25.541 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 151 | ILE | 0 | 0.029 | -0.105 | 21.490 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 151 | ILE | 0 | -0.049 | 0.092 | 19.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 152 | THR | 0 | 0.039 | -0.077 | 21.683 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 152 | THR | 0 | -0.030 | 0.056 | 22.061 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 153 | LEU | 0 | -0.017 | -0.104 | 17.358 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 153 | LEU | 0 | -0.057 | 0.090 | 15.769 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 154 | ALA | 0 | 0.195 | -0.075 | 16.853 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 154 | ALA | 0 | -0.073 | 0.128 | 16.029 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 155 | PHE | 0 | 0.023 | -0.105 | 14.394 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 155 | PHE | 0 | -0.137 | 0.080 | 13.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 156 | ARG | 0 | 0.301 | -0.003 | 14.184 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 156 | ARG | 1 | 0.742 | 1.027 | 10.272 | 1.089 | 1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 157 | PRO | 0 | -0.016 | -0.097 | 14.162 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 158 | GLY | 0 | -0.027 | -0.021 | 14.005 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 159 | ASN | 0 | 0.098 | 0.050 | 14.603 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 159 | ASN | 0 | -0.060 | 0.055 | 13.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 160 | ASP | 0 | 0.177 | -0.094 | 15.417 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 160 | ASP | -1 | -0.940 | -0.809 | 18.290 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 161 | SER | 0 | 0.028 | -0.085 | 14.078 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 161 | SER | 0 | -0.026 | 0.077 | 13.264 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 162 | VAL | 0 | 0.007 | -0.105 | 11.266 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 162 | VAL | 0 | -0.074 | 0.101 | 9.898 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 163 | VAL | 0 | 0.112 | -0.100 | 12.031 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 163 | VAL | 0 | -0.033 | 0.140 | 15.457 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 164 | LYS | 0 | 0.152 | -0.066 | 14.738 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 164 | LYS | 1 | 0.774 | 1.029 | 13.612 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 165 | GLN | 0 | 0.052 | -0.102 | 10.610 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 165 | GLN | 0 | -0.115 | 0.051 | 8.283 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 166 | PHE | 0 | 0.102 | -0.071 | 11.341 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 166 | PHE | 0 | -0.077 | 0.096 | 10.763 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 167 | LEU | 0 | 0.076 | -0.116 | 12.155 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 167 | LEU | 0 | -0.066 | 0.117 | 16.582 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 168 | ALA | 0 | 0.126 | -0.084 | 14.887 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 168 | ALA | 0 | -0.109 | 0.091 | 13.832 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 169 | PHE | 0 | 0.082 | -0.071 | 11.728 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 169 | PHE | 0 | -0.109 | 0.075 | 11.010 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 170 | ARG | 0 | 0.093 | -0.099 | 13.126 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 170 | ARG | 1 | 0.791 | 1.035 | 14.133 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 171 | LEU | 0 | 0.121 | -0.074 | 15.713 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 171 | LEU | 0 | -0.101 | 0.091 | 18.033 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 172 | SER | 0 | -0.028 | -0.109 | 16.492 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 172 | SER | 0 | -0.077 | 0.049 | 15.061 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 173 | GLU | 0 | 0.135 | -0.066 | 16.229 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 173 | GLU | -1 | -0.884 | -0.775 | 14.847 | -0.923 | -0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 174 | VAL | 0 | 0.103 | -0.093 | 17.240 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 174 | VAL | 0 | -0.102 | 0.093 | 19.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 175 | LYS | 0 | 0.083 | -0.081 | 20.530 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 175 | LYS | 1 | 0.867 | 1.044 | 20.880 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 176 | GLY | 0 | 0.015 | -0.084 | 20.467 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 177 | THR | 0 | 0.073 | 0.062 | 21.402 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 177 | THR | 0 | -0.079 | 0.035 | 20.702 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 178 | CYS | 0 | 0.121 | -0.095 | 23.297 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 178 | CYS | 0 | -0.166 | 0.047 | 24.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 179 | HIS | 0 | 0.088 | -0.066 | 25.214 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 179 | HIS | 0 | -0.158 | 0.048 | 25.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 180 | ASP | 0 | 0.087 | -0.098 | 25.653 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 180 | ASP | -1 | -0.983 | -0.860 | 23.677 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 181 | LEU | 0 | 0.069 | -0.112 | 27.123 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 181 | LEU | 0 | -0.112 | 0.096 | 26.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 182 | SER | 0 | 0.040 | -0.081 | 29.413 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 182 | SER | 0 | -0.033 | 0.077 | 30.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 183 | ASP | 0 | 0.065 | -0.116 | 30.597 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 183 | ASP | -1 | -0.958 | -0.804 | 30.486 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 184 | ASP | 0 | 0.133 | -0.111 | 31.465 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 184 | ASP | -1 | -0.997 | -0.831 | 30.949 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 185 | LEU | 0 | 0.088 | -0.089 | 33.217 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 185 | LEU | 0 | -0.131 | 0.086 | 34.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 186 | SER | 0 | -0.013 | -0.120 | 35.114 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 186 | SER | 0 | -0.015 | 0.094 | 35.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 187 | ARG | 0 | 0.119 | -0.098 | 36.048 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 187 | ARG | 1 | 0.720 | 1.006 | 35.872 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 188 | THR | 0 | 0.004 | -0.133 | 37.236 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 188 | THR | 0 | -0.084 | 0.061 | 36.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 189 | ARG | 0 | -0.008 | -0.110 | 39.004 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 189 | ARG | 1 | 0.878 | 1.050 | 37.808 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 190 | ASP | 0 | 0.079 | -0.111 | 40.908 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 190 | ASP | -1 | -0.897 | -0.818 | 39.907 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 191 | ASP | 0 | 0.098 | -0.077 | 41.852 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 191 | ASP | -1 | -0.913 | -0.792 | 41.551 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 192 | ARG | 0 | 0.134 | -0.072 | 43.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 192 | ARG | 1 | 0.669 | 0.958 | 43.315 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 193 | ASP | 0 | 0.069 | -0.109 | 45.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 193 | ASP | -1 | -0.893 | -0.773 | 45.811 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 194 | SER | 0 | 0.058 | -0.084 | 46.587 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 194 | SER | 0 | -0.036 | 0.079 | 46.752 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 195 | MET | 0 | 0.038 | -0.124 | 47.564 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 195 | MET | 0 | -0.093 | 0.106 | 45.884 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 196 | VAL | 0 | 0.083 | -0.094 | 49.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 196 | VAL | 0 | -0.085 | 0.099 | 49.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 197 | ALA | 0 | 0.110 | -0.105 | 51.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 197 | ALA | 0 | -0.067 | 0.120 | 51.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 198 | GLN | 0 | 0.061 | -0.107 | 52.160 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 198 | GLN | 0 | -0.046 | 0.112 | 49.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 199 | LEU | 0 | 0.095 | -0.108 | 53.302 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 199 | LEU | 0 | -0.132 | 0.100 | 53.490 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 200 | ALA | 0 | 0.068 | -0.116 | 55.096 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 200 | ALA | 0 | -0.060 | 0.118 | 56.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 201 | GLN | 0 | 0.121 | -0.086 | 56.842 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 201 | GLN | 0 | -0.101 | 0.098 | 56.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 202 | CYS | 0 | 0.133 | -0.089 | 57.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 202 | CYS | 0 | -0.135 | 0.104 | 57.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 203 | ARG | 0 | 0.048 | -0.117 | 59.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 203 | ARG | 1 | 0.864 | 1.053 | 57.332 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 204 | GLN | 0 | 0.121 | -0.082 | 61.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 204 | GLN | 0 | -0.122 | 0.089 | 62.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 205 | GLN | 0 | 0.078 | -0.109 | 62.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 205 | GLN | 0 | -0.085 | 0.091 | 59.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 206 | LEU | 0 | 0.110 | -0.088 | 63.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 206 | LEU | 0 | -0.119 | 0.092 | 63.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 207 | ALA | 0 | 0.056 | -0.114 | 65.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 207 | ALA | 0 | -0.082 | 0.098 | 66.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 208 | GLN | 0 | 0.064 | -0.093 | 67.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 208 | GLN | 0 | -0.084 | 0.083 | 66.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 209 | LEU | 0 | 0.163 | -0.068 | 67.887 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 209 | LEU | 0 | -0.101 | 0.095 | 67.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 210 | ARG | 0 | 0.082 | -0.079 | 69.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 210 | ARG | 1 | 0.815 | 1.057 | 67.033 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 211 | GLU | 0 | 0.136 | -0.073 | 71.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 211 | GLU | -1 | -1.009 | -0.870 | 72.658 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 212 | GLN | 0 | 0.092 | -0.094 | 72.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 212 | GLN | 0 | -0.125 | 0.067 | 70.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 213 | TYR | 0 | 0.100 | -0.061 | 73.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 213 | TYR | 0 | -0.165 | 0.053 | 73.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 214 | ASP | 0 | 0.103 | -0.102 | 74.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 214 | ASP | -1 | -0.976 | -0.865 | 74.814 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 215 | LYS | 0 | 0.085 | -0.113 | 77.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 215 | LYS | 1 | 0.746 | 1.016 | 77.901 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 216 | HIS | 0 | 0.138 | -0.081 | 78.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 216 | HIS | 0 | -0.156 | 0.057 | 77.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 217 | LEU | 0 | 0.030 | -0.124 | 79.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 217 | LEU | 0 | -0.072 | 0.109 | 77.651 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 218 | LEU | 0 | 0.051 | -0.090 | 81.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 218 | LEU | 0 | -0.081 | 0.087 | 80.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 219 | GLU | 0 | 0.076 | -0.100 | 82.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 219 | GLU | -1 | -0.943 | -0.802 | 82.529 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 220 | VAL | 0 | 0.056 | -0.076 | 84.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 220 | VAL | 0 | -0.118 | 0.074 | 83.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 221 | GLN | 0 | -0.113 | -0.161 | 85.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 221 | GLN | 0 | 0.021 | 0.007 | 84.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |