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: 2LZ6R
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 | 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 | 397 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2067907.297399 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1985998.619685 |
| FMO2-HF: Total energy | -81908.677714 |
| FMO2-MP2: Total energy | -82149.508368 |
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. |
| -11.248 | -7.19 | 4.708 | -4.427 | -4.343 | -0.007 |
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 | -0.870 | -0.779 | 4.284 | 0.383 | 0.645 | 0.001 | -0.120 | -0.143 | 0.000 |
| 5 | A | 18 | LEU | 0 | 0.054 | -0.105 | 3.853 | -1.863 | -0.935 | -0.002 | -0.435 | -0.491 | 0.003 |
| 6 | A | 18 | LEU | 0 | -0.067 | 0.090 | 4.637 | 0.125 | 0.224 | -0.001 | -0.023 | -0.075 | 0.000 |
| 7 | A | 19 | SER | 0 | 0.019 | -0.060 | 6.126 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 19 | SER | 0 | -0.056 | 0.044 | 8.933 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 20 | THR | 0 | -0.010 | -0.086 | 7.781 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 20 | THR | 0 | -0.083 | 0.027 | 7.675 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 21 | ALA | 0 | 0.106 | -0.066 | 7.591 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 21 | ALA | 0 | -0.087 | 0.098 | 6.583 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 22 | THR | 0 | -0.005 | -0.117 | 8.335 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | THR | 0 | -0.007 | 0.101 | 11.191 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | THR | 0 | 0.027 | -0.072 | 10.938 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | THR | 0 | -0.020 | 0.067 | 12.271 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | LEU | 0 | 0.003 | -0.097 | 12.902 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | LEU | 0 | -0.073 | 0.086 | 12.756 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | PHE | 0 | 0.138 | -0.099 | 14.670 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | PHE | 0 | -0.076 | 0.105 | 15.980 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | TRP | 0 | 0.053 | -0.094 | 15.098 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | TRP | 0 | -0.087 | 0.069 | 15.890 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | ARG | 0 | 0.017 | -0.131 | 17.343 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | ARG | 1 | 0.950 | 1.104 | 20.951 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | PRO | 0 | -0.040 | -0.092 | 20.175 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | VAL | 0 | 0.103 | 0.021 | 22.453 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | VAL | 0 | -0.108 | 0.077 | 20.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | PRO | 0 | 0.069 | -0.043 | 23.684 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | VAL | 0 | 0.046 | -0.013 | 24.109 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | VAL | 0 | -0.111 | 0.069 | 22.050 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | HIS | 0 | 0.080 | -0.070 | 25.514 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | HIS | 0 | -0.126 | 0.081 | 28.395 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | VAL | 0 | 0.135 | -0.098 | 25.763 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | VAL | 0 | -0.122 | 0.098 | 24.419 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | LYS | 0 | 0.148 | -0.075 | 26.504 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 34 | LYS | 1 | 0.681 | 0.951 | 27.923 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 35 | GLN | 0 | 0.127 | -0.075 | 26.764 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 35 | GLN | 0 | -0.050 | 0.121 | 26.071 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 36 | GLN | 0 | 0.078 | -0.106 | 27.989 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 36 | GLN | 0 | -0.109 | 0.086 | 28.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 37 | ASP | 0 | 0.006 | -0.115 | 29.963 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 37 | ASP | -1 | -0.972 | -0.846 | 32.191 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 38 | ARG | 0 | 0.099 | -0.053 | 31.173 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 38 | ARG | 1 | 0.743 | 0.962 | 26.216 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 39 | GLU | 0 | 0.110 | -0.096 | 32.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 39 | GLU | -1 | -0.980 | -0.840 | 34.639 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 40 | ASP | 0 | 0.064 | -0.129 | 31.192 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 40 | ASP | -1 | -0.909 | -0.787 | 31.826 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 41 | VAL | 0 | 0.021 | -0.083 | 30.260 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 41 | VAL | 0 | -0.088 | 0.099 | 28.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 42 | LEU | 0 | 0.141 | -0.101 | 29.189 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 42 | LEU | 0 | -0.133 | 0.092 | 28.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 43 | GLU | 0 | 0.005 | -0.119 | 26.657 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 43 | GLU | -1 | -0.936 | -0.865 | 25.799 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 44 | GLU | 0 | 0.171 | -0.084 | 25.748 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 44 | GLU | -1 | -0.988 | -0.835 | 25.245 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 45 | LEU | 0 | 0.026 | -0.111 | 21.501 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 45 | LEU | 0 | -0.085 | 0.086 | 20.473 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 46 | THR | 0 | 0.063 | -0.067 | 19.075 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 46 | THR | 0 | -0.115 | 0.044 | 17.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 47 | PHE | 0 | 0.136 | -0.099 | 16.272 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 47 | PHE | 0 | -0.095 | 0.105 | 16.741 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 48 | ARG | 0 | 0.131 | -0.075 | 13.518 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 48 | ARG | 1 | 0.686 | 0.967 | 12.165 | 1.069 | 1.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 49 | ILE | 0 | 0.084 | -0.104 | 11.619 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 49 | ILE | 0 | -0.108 | 0.095 | 12.148 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 50 | LEU | 0 | 0.093 | -0.107 | 8.421 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 50 | LEU | 0 | -0.063 | 0.113 | 7.739 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 51 | THR | 0 | 0.000 | -0.091 | 7.846 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 51 | THR | 0 | -0.030 | 0.080 | 9.651 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 52 | GLY | 0 | 0.047 | -0.092 | 5.944 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 53 | VAL | 0 | 0.039 | 0.012 | 4.690 | -0.349 | -0.246 | -0.002 | -0.042 | -0.060 | 0.000 |
| 73 | A | 53 | VAL | 0 | -0.020 | 0.118 | 5.306 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 54 | ALA | 0 | 0.199 | -0.064 | 2.169 | -0.473 | 0.283 | 4.483 | -3.421 | -1.818 | -0.016 |
| 75 | A | 54 | ALA | 0 | -0.070 | 0.106 | 4.210 | -0.666 | -0.546 | 0.001 | -0.072 | -0.049 | 0.000 |
| 76 | A | 55 | LYS | 0 | 0.075 | -0.090 | 3.201 | -4.480 | -3.961 | 0.094 | -0.061 | -0.553 | 0.007 |
| 77 | A | 55 | LYS | 1 | 0.770 | 1.025 | 3.980 | -2.603 | -2.217 | 0.006 | -0.167 | -0.224 | 0.001 |
| 78 | A | 56 | GLN | 0 | 0.026 | -0.124 | 5.125 | -2.198 | -2.186 | -0.002 | -0.009 | -0.002 | 0.000 |
| 79 | A | 56 | GLN | 0 | -0.036 | 0.094 | 4.139 | 3.552 | 3.877 | 0.004 | -0.054 | -0.275 | 0.000 |
| 80 | A | 57 | ASN | 0 | 0.134 | -0.040 | 6.622 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 57 | ASN | 0 | -0.076 | 0.083 | 8.160 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 58 | HIS | 0 | 0.142 | -0.080 | 6.902 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 58 | HIS | 0 | -0.074 | 0.097 | 7.384 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 59 | ASN | 0 | 0.021 | -0.088 | 8.460 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 59 | ASN | 0 | -0.129 | 0.040 | 11.575 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 60 | LEU | 0 | 0.117 | -0.066 | 7.815 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 60 | LEU | 0 | -0.113 | 0.088 | 6.918 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 61 | ARG | 0 | 0.086 | -0.115 | 6.158 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 61 | ARG | 1 | 0.859 | 1.086 | 8.476 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 62 | ILE | 0 | 0.039 | -0.108 | 5.099 | 0.412 | 0.443 | -0.002 | -0.004 | -0.025 | 0.000 |
| 91 | A | 62 | ILE | 0 | -0.089 | 0.091 | 2.907 | -0.126 | 0.134 | 0.096 | 0.007 | -0.363 | 0.000 |
| 92 | A | 63 | LEU | 0 | 0.141 | -0.097 | 6.508 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 63 | LEU | 0 | -0.121 | 0.097 | 9.535 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 64 | ARG | 0 | 0.115 | -0.071 | 6.230 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 64 | ARG | 1 | 0.745 | 0.999 | 4.647 | 4.345 | 4.405 | -0.001 | -0.016 | -0.044 | 0.000 |
| 96 | A | 65 | ILE | 0 | 0.017 | -0.120 | 7.473 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 65 | ILE | 0 | -0.068 | 0.102 | 11.141 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 66 | HIS | 0 | -0.006 | -0.124 | 10.909 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 66 | HIS | 0 | -0.051 | 0.084 | 7.903 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 67 | ILE | 0 | 0.150 | -0.053 | 12.301 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 67 | ILE | 0 | -0.073 | 0.101 | 15.388 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 68 | SER | 0 | 0.023 | -0.068 | 16.045 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 68 | SER | 0 | -0.014 | 0.064 | 15.995 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 69 | SER | 0 | 0.105 | -0.065 | 17.769 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 69 | SER | 0 | -0.031 | 0.074 | 22.174 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 70 | ASP | 0 | 0.121 | -0.061 | 21.244 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 70 | ASP | -1 | -0.967 | -0.842 | 21.591 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 71 | SER | 0 | -0.053 | -0.122 | 23.111 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 71 | SER | 0 | -0.014 | 0.073 | 26.256 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 72 | ASP | 0 | 0.047 | -0.106 | 23.799 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 72 | ASP | -1 | -0.911 | -0.818 | 23.373 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 73 | LEU | 0 | 0.071 | -0.105 | 20.923 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 73 | LEU | 0 | -0.088 | 0.096 | 21.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 74 | PHE | 0 | 0.069 | -0.118 | 19.650 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 74 | PHE | 0 | -0.106 | 0.088 | 20.684 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 75 | PHE | 0 | 0.123 | -0.081 | 19.061 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 75 | PHE | 0 | -0.128 | 0.089 | 19.445 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 76 | LEU | 0 | 0.130 | -0.106 | 15.417 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 76 | LEU | 0 | -0.132 | 0.094 | 12.161 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 77 | HIS | 0 | 0.003 | -0.100 | 15.178 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 77 | HIS | 0 | -0.028 | 0.118 | 16.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 78 | THR | 0 | -0.034 | -0.076 | 10.645 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 78 | THR | 0 | -0.020 | 0.045 | 9.671 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 79 | LEU | 0 | 0.129 | -0.073 | 10.583 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 79 | LEU | 0 | -0.057 | 0.119 | 10.624 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 80 | GLU | 0 | 0.053 | -0.127 | 6.894 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 80 | GLU | -1 | -0.936 | -0.820 | 3.708 | -7.666 | -7.469 | 0.033 | -0.010 | -0.221 | -0.002 |
| 128 | A | 81 | VAL | 0 | 0.084 | -0.074 | 8.019 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 81 | VAL | 0 | -0.098 | 0.105 | 10.478 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 82 | SER | 0 | 0.112 | -0.052 | 8.073 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 82 | SER | 0 | 0.007 | 0.056 | 7.617 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 83 | GLU | 0 | 0.104 | -0.108 | 8.814 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 83 | GLU | -1 | -1.037 | -0.862 | 10.593 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 84 | GLU | 0 | 0.104 | -0.102 | 11.147 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 84 | GLU | -1 | -1.109 | -0.895 | 11.205 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 85 | ASP | 0 | 0.072 | -0.124 | 11.740 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 85 | ASP | -1 | -0.996 | -0.849 | 11.315 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 86 | PHE | 0 | 0.073 | -0.085 | 13.150 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 86 | PHE | 0 | -0.078 | 0.088 | 13.537 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 87 | GLN | 0 | 0.120 | -0.086 | 14.709 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 87 | GLN | 0 | -0.109 | 0.076 | 18.370 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 88 | SER | 0 | -0.008 | -0.106 | 17.306 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 88 | SER | 0 | 0.026 | 0.093 | 17.158 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 89 | LEU | 0 | 0.107 | -0.051 | 16.241 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 89 | LEU | 0 | -0.091 | 0.085 | 13.996 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 90 | LYS | 0 | 0.069 | -0.115 | 17.643 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 90 | LYS | 1 | 0.727 | 1.005 | 18.877 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 91 | ASN | 0 | 0.062 | -0.106 | 20.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 91 | ASN | 0 | -0.076 | 0.075 | 22.253 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 92 | ASP | 0 | 0.053 | -0.065 | 21.470 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 92 | ASP | -1 | -0.960 | -0.839 | 20.689 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 93 | GLN | 0 | -0.030 | -0.172 | 22.109 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 93 | GLN | 0 | -0.059 | 0.088 | 20.415 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 94 | GLY | 0 | 0.031 | -0.067 | 23.431 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 95 | ILE | 0 | 0.042 | -0.031 | 21.403 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 95 | ILE | 0 | -0.119 | 0.102 | 18.990 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 96 | LEU | 0 | 0.092 | -0.095 | 22.931 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 96 | LEU | 0 | -0.066 | 0.109 | 25.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 97 | VAL | 0 | 0.040 | -0.089 | 21.502 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 97 | VAL | 0 | -0.042 | 0.102 | 20.018 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 98 | ASP | 0 | 0.073 | -0.087 | 19.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 98 | ASP | -1 | -0.814 | -0.778 | 18.677 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 99 | PHE | 0 | 0.134 | -0.076 | 14.779 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 99 | PHE | 0 | -0.088 | 0.112 | 9.529 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 100 | ALA | 0 | 0.122 | -0.107 | 15.171 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 100 | ALA | 0 | -0.084 | 0.111 | 16.179 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 101 | SER | 0 | 0.023 | -0.117 | 16.146 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 101 | SER | 0 | -0.116 | 0.031 | 20.035 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 102 | PHE | 0 | -0.036 | -0.100 | 16.173 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 102 | PHE | 0 | -0.054 | 0.111 | 13.879 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 103 | PRO | 0 | 0.039 | -0.115 | 13.757 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 104 | GLY | 0 | 0.064 | 0.024 | 15.741 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 105 | LYS | 0 | 0.122 | 0.034 | 19.341 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 105 | LYS | 1 | 0.818 | 1.035 | 19.925 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 106 | ILE | 0 | 0.041 | -0.104 | 17.468 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 106 | ILE | 0 | -0.078 | 0.091 | 16.009 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 107 | ILE | 0 | 0.108 | -0.085 | 18.801 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 107 | ILE | 0 | -0.099 | 0.101 | 16.768 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 108 | SER | 0 | 0.099 | -0.046 | 19.987 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 108 | SER | 0 | -0.064 | 0.063 | 22.914 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 109 | LEU | 0 | 0.018 | -0.109 | 22.631 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 109 | LEU | 0 | -0.138 | 0.071 | 22.228 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 110 | LEU | 0 | 0.136 | -0.079 | 21.138 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 110 | LEU | 0 | -0.060 | 0.091 | 17.936 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 111 | GLU | 0 | 0.078 | -0.119 | 22.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 111 | GLU | -1 | -0.994 | -0.843 | 23.127 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 112 | LYS | 0 | 0.064 | -0.079 | 25.085 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 112 | LYS | 1 | 0.828 | 1.032 | 27.049 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 113 | CYS | 0 | 0.145 | -0.080 | 26.036 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 113 | CYS | 0 | -0.180 | 0.050 | 25.155 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 114 | ILE | 0 | 0.037 | -0.068 | 26.146 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 114 | ILE | 0 | -0.137 | 0.049 | 23.020 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 115 | LEU | 0 | 0.038 | -0.105 | 27.207 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 115 | LEU | 0 | -0.100 | 0.077 | 28.783 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 116 | ALA | 0 | 0.160 | -0.059 | 30.233 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 116 | ALA | 0 | -0.108 | 0.101 | 30.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 117 | GLN | 0 | -0.001 | -0.135 | 32.235 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 117 | GLN | 0 | -0.103 | 0.098 | 35.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 118 | PRO | 0 | -0.053 | -0.154 | 35.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 119 | GLY | 0 | -0.006 | -0.016 | 37.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 120 | ASP | 0 | 0.101 | 0.026 | 36.681 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 120 | ASP | -1 | -0.936 | -0.814 | 35.432 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 121 | SER | 0 | 0.058 | -0.097 | 37.765 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 121 | SER | 0 | -0.049 | 0.068 | 39.886 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 122 | PRO | 0 | -0.072 | -0.106 | 34.851 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 123 | ARG | 0 | 0.111 | -0.001 | 34.148 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 123 | ARG | 1 | 0.786 | 1.054 | 33.308 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 124 | PHE | 0 | 0.056 | -0.113 | 29.588 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 124 | PHE | 0 | -0.085 | 0.100 | 27.883 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 125 | GLN | 0 | 0.146 | -0.071 | 28.814 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 125 | GLN | 0 | -0.089 | 0.094 | 29.701 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 126 | ALA | 0 | 0.151 | -0.087 | 24.490 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 126 | ALA | 0 | -0.051 | 0.115 | 23.516 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 127 | VAL | 0 | 0.001 | -0.121 | 24.606 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 127 | VAL | 0 | -0.113 | 0.074 | 26.112 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 128 | LEU | 0 | 0.159 | -0.081 | 22.417 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 128 | LEU | 0 | -0.079 | 0.114 | 19.695 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 129 | THR | 0 | 0.041 | -0.088 | 23.238 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 129 | THR | 0 | -0.087 | 0.065 | 24.776 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 130 | ILE | 0 | 0.103 | -0.096 | 23.083 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 130 | ILE | 0 | -0.084 | 0.107 | 22.028 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 131 | ARG | 0 | -0.008 | -0.146 | 23.700 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 131 | ARG | 1 | 0.882 | 1.085 | 24.499 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 132 | GLY | 0 | 0.003 | -0.091 | 23.614 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 133 | GLY | 0 | -0.012 | -0.021 | 20.441 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 134 | GLU | 0 | 0.112 | -0.004 | 18.935 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 134 | GLU | -1 | -0.948 | -0.833 | 17.893 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 135 | SER | 0 | -0.085 | -0.127 | 19.010 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 135 | SER | 0 | -0.041 | 0.054 | 18.101 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 136 | VAL | 0 | 0.078 | -0.085 | 19.070 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 136 | VAL | 0 | -0.089 | 0.101 | 21.360 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 137 | PHE | 0 | 0.164 | -0.079 | 19.440 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 137 | PHE | 0 | -0.087 | 0.092 | 18.688 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 138 | LYS | 0 | 0.014 | -0.073 | 20.706 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 138 | LYS | 1 | 0.836 | 1.037 | 23.992 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 139 | ILE | 0 | 0.143 | -0.089 | 23.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 139 | ILE | 0 | -0.084 | 0.114 | 21.332 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 140 | VAL | 0 | -0.022 | -0.138 | 24.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 140 | VAL | 0 | -0.099 | 0.071 | 27.567 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 141 | GLU | 0 | 0.198 | -0.071 | 28.622 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 141 | GLU | -1 | -0.952 | -0.799 | 30.861 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 142 | ILE | 0 | 0.029 | -0.114 | 31.646 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 142 | ILE | 0 | -0.097 | 0.086 | 32.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 143 | ASN | 0 | 0.201 | -0.025 | 34.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 143 | ASN | 0 | -0.151 | 0.040 | 37.358 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 144 | ASP | 0 | 0.180 | -0.041 | 38.197 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 144 | ASP | -1 | -0.966 | -0.862 | 42.184 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 145 | GLU | 0 | 0.030 | -0.121 | 39.271 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 145 | GLU | -1 | -1.082 | -0.884 | 40.947 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 146 | LYS | 0 | 0.104 | -0.094 | 37.951 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 146 | LYS | 1 | 0.776 | 1.034 | 34.276 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 147 | GLN | 0 | 0.178 | -0.069 | 33.881 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 147 | GLN | 0 | -0.070 | 0.109 | 31.337 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 148 | LEU | 0 | 0.022 | -0.153 | 32.025 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 148 | LEU | 0 | -0.070 | 0.123 | 31.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 149 | PRO | 0 | -0.005 | -0.111 | 26.862 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 150 | HIS | 0 | 0.090 | 0.029 | 26.287 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 150 | HIS | 0 | -0.124 | 0.058 | 25.758 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 151 | ILE | 0 | 0.007 | -0.111 | 21.708 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 151 | ILE | 0 | -0.045 | 0.099 | 19.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 152 | THR | 0 | 0.052 | -0.091 | 21.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 152 | THR | 0 | -0.027 | 0.080 | 22.203 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 153 | LEU | 0 | 0.004 | -0.092 | 17.503 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 153 | LEU | 0 | -0.068 | 0.082 | 15.844 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 154 | ALA | 0 | 0.177 | -0.096 | 16.740 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 154 | ALA | 0 | -0.061 | 0.138 | 16.509 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 155 | PHE | 0 | 0.032 | -0.108 | 14.489 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 155 | PHE | 0 | -0.112 | 0.095 | 13.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 156 | ARG | 0 | 0.255 | -0.035 | 13.882 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 156 | ARG | 1 | 0.774 | 1.047 | 10.442 | 1.014 | 1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 157 | PRO | 0 | -0.031 | -0.109 | 14.340 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 158 | GLY | 0 | -0.032 | -0.042 | 14.175 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 159 | ASN | 0 | 0.163 | 0.085 | 14.472 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 159 | ASN | 0 | -0.090 | 0.039 | 13.184 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 160 | ASP | 0 | 0.174 | -0.102 | 15.442 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 160 | ASP | -1 | -0.983 | -0.820 | 18.018 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 161 | SER | 0 | 0.057 | -0.085 | 13.472 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 161 | SER | 0 | -0.059 | 0.058 | 12.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 162 | VAL | 0 | 0.016 | -0.095 | 10.891 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 162 | VAL | 0 | -0.114 | 0.109 | 9.617 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 163 | VAL | 0 | 0.132 | -0.116 | 11.783 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 163 | VAL | 0 | -0.026 | 0.153 | 15.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 164 | LYS | 0 | 0.137 | -0.063 | 14.669 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 164 | LYS | 1 | 0.817 | 1.041 | 13.538 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 165 | GLN | 0 | 0.056 | -0.109 | 10.098 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 165 | GLN | 0 | -0.125 | 0.056 | 7.925 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 166 | PHE | 0 | 0.082 | -0.075 | 11.453 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 166 | PHE | 0 | -0.068 | 0.095 | 11.056 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 167 | LEU | 0 | 0.097 | -0.118 | 12.308 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 167 | LEU | 0 | -0.054 | 0.128 | 16.508 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 168 | ALA | 0 | 0.113 | -0.089 | 14.348 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 168 | ALA | 0 | -0.102 | 0.094 | 13.279 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 169 | PHE | 0 | 0.051 | -0.085 | 11.749 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 169 | PHE | 0 | -0.105 | 0.074 | 10.978 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 170 | ARG | 0 | 0.094 | -0.107 | 13.124 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 170 | ARG | 1 | 0.815 | 1.053 | 14.292 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 171 | LEU | 0 | 0.130 | -0.076 | 15.806 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 171 | LEU | 0 | -0.102 | 0.093 | 17.854 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 172 | SER | 0 | -0.024 | -0.113 | 16.572 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 172 | SER | 0 | -0.047 | 0.071 | 15.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 173 | GLU | 0 | 0.134 | -0.048 | 16.265 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 173 | GLU | -1 | -0.877 | -0.771 | 14.765 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 174 | VAL | 0 | 0.094 | -0.103 | 17.345 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 174 | VAL | 0 | -0.096 | 0.088 | 19.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 175 | LYS | 0 | 0.080 | -0.093 | 20.728 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 175 | LYS | 1 | 0.867 | 1.042 | 20.848 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 176 | GLY | 0 | 0.003 | -0.084 | 20.755 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 177 | THR | 0 | 0.080 | 0.054 | 21.579 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 177 | THR | 0 | -0.059 | 0.055 | 20.657 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 178 | CYS | 0 | 0.113 | -0.093 | 23.277 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 178 | CYS | 0 | -0.165 | 0.056 | 24.347 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 179 | HIS | 0 | 0.064 | -0.078 | 25.280 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 179 | HIS | 0 | -0.158 | 0.049 | 25.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 180 | ASP | 0 | 0.119 | -0.103 | 25.837 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 180 | ASP | -1 | -0.972 | -0.849 | 23.933 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 181 | LEU | 0 | 0.087 | -0.084 | 27.329 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 181 | LEU | 0 | -0.139 | 0.088 | 26.910 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 182 | SER | 0 | 0.035 | -0.095 | 29.470 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 182 | SER | 0 | -0.047 | 0.074 | 30.490 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 183 | ASP | 0 | 0.073 | -0.113 | 30.631 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 183 | ASP | -1 | -0.965 | -0.805 | 30.133 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 184 | ASP | 0 | 0.128 | -0.122 | 31.646 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 184 | ASP | -1 | -0.994 | -0.829 | 30.853 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 185 | LEU | 0 | 0.108 | -0.078 | 33.396 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 185 | LEU | 0 | -0.140 | 0.085 | 34.499 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 186 | SER | 0 | 0.009 | -0.106 | 35.226 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 186 | SER | 0 | -0.011 | 0.095 | 35.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 187 | ARG | 0 | 0.119 | -0.093 | 36.174 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 187 | ARG | 1 | 0.760 | 1.030 | 36.092 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 188 | THR | 0 | 0.002 | -0.129 | 37.387 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 188 | THR | 0 | -0.086 | 0.056 | 36.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 189 | ARG | 0 | -0.006 | -0.117 | 39.119 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 189 | ARG | 1 | 0.892 | 1.061 | 38.286 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 190 | ASP | 0 | 0.119 | -0.108 | 40.868 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 190 | ASP | -1 | -0.969 | -0.844 | 40.065 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 191 | ASP | 0 | 0.055 | -0.102 | 41.842 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 191 | ASP | -1 | -0.907 | -0.786 | 41.522 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 192 | ARG | 0 | 0.128 | -0.076 | 43.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 192 | ARG | 1 | 0.653 | 0.947 | 43.460 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 193 | ASP | 0 | 0.063 | -0.113 | 45.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 193 | ASP | -1 | -0.901 | -0.771 | 45.592 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 194 | SER | 0 | 0.080 | -0.101 | 46.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 194 | SER | 0 | -0.016 | 0.097 | 46.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 195 | MET | 0 | 0.010 | -0.124 | 47.721 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 195 | MET | 0 | -0.090 | 0.112 | 46.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 196 | VAL | 0 | 0.095 | -0.098 | 49.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 196 | VAL | 0 | -0.073 | 0.105 | 49.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 197 | ALA | 0 | 0.105 | -0.095 | 51.477 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 197 | ALA | 0 | -0.063 | 0.122 | 51.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 198 | GLN | 0 | 0.067 | -0.107 | 52.340 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 198 | GLN | 0 | -0.063 | 0.107 | 49.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 199 | LEU | 0 | 0.092 | -0.119 | 53.489 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 199 | LEU | 0 | -0.139 | 0.098 | 53.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 200 | ALA | 0 | 0.070 | -0.125 | 55.241 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 200 | ALA | 0 | -0.047 | 0.124 | 56.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 201 | GLN | 0 | 0.112 | -0.093 | 57.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 201 | GLN | 0 | -0.110 | 0.099 | 56.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 202 | CYS | 0 | 0.110 | -0.095 | 57.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 202 | CYS | 0 | -0.128 | 0.109 | 57.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 203 | ARG | 0 | 0.079 | -0.120 | 59.419 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 203 | ARG | 1 | 0.869 | 1.061 | 57.343 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 204 | GLN | 0 | 0.086 | -0.077 | 61.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 204 | GLN | 0 | -0.125 | 0.083 | 61.871 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 205 | GLN | 0 | 0.097 | -0.113 | 62.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 205 | GLN | 0 | -0.072 | 0.097 | 59.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 206 | LEU | 0 | 0.094 | -0.087 | 63.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 206 | LEU | 0 | -0.124 | 0.091 | 63.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 207 | ALA | 0 | 0.064 | -0.120 | 65.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 207 | ALA | 0 | -0.070 | 0.103 | 66.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 208 | GLN | 0 | 0.053 | -0.093 | 67.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 208 | GLN | 0 | -0.080 | 0.086 | 66.260 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 209 | LEU | 0 | 0.147 | -0.067 | 68.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 209 | LEU | 0 | -0.109 | 0.096 | 67.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 210 | ARG | 0 | 0.106 | -0.083 | 69.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 210 | ARG | 1 | 0.829 | 1.059 | 67.031 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 211 | GLU | 0 | 0.112 | -0.077 | 71.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 211 | GLU | -1 | -1.022 | -0.880 | 72.552 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 212 | GLN | 0 | 0.109 | -0.092 | 72.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 212 | GLN | 0 | -0.118 | 0.073 | 71.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 213 | TYR | 0 | 0.098 | -0.054 | 73.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 213 | TYR | 0 | -0.191 | 0.039 | 73.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 214 | ASP | 0 | 0.134 | -0.092 | 75.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 214 | ASP | -1 | -0.994 | -0.858 | 75.183 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 215 | LYS | 0 | 0.104 | -0.107 | 77.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 215 | LYS | 1 | 0.727 | 1.001 | 78.324 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 216 | HIS | 0 | 0.119 | -0.082 | 78.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 216 | HIS | 0 | -0.139 | 0.065 | 77.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 217 | LEU | 0 | 0.045 | -0.123 | 79.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 217 | LEU | 0 | -0.072 | 0.107 | 77.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 218 | LEU | 0 | 0.062 | -0.083 | 81.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 218 | LEU | 0 | -0.093 | 0.080 | 81.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 219 | GLU | 0 | 0.097 | -0.105 | 83.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 219 | GLU | -1 | -0.957 | -0.809 | 82.922 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 220 | VAL | 0 | 0.068 | -0.068 | 84.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 220 | VAL | 0 | -0.124 | 0.080 | 83.567 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 221 | GLN | 0 | -0.118 | -0.172 | 85.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 221 | GLN | 0 | 0.014 | 0.018 | 84.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |