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: Y7NL2
Calculation Name: 7F9O-s-Other547
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | chlorophyll b | chlorophyll a isomer | digalactosyl diacyl glycerol (dgdg) | (3s,5r,6s,3's,5'r,6's)-5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol | (3r,3'r,6s)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol | 1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | phylloquinone | iron/sulfur cluster
Ligand 3-letter code: CLA | CHL | CL0 | DGD | XAT | LUT | SQD | BCR | LMG | LHG | PQN | SF4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7F9O
Chain ID: s
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 211 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2130115.331124 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2046008.911034 |
| FMO2-HF: Total energy | -84106.42009 |
| FMO2-MP2: Total energy | -84349.763312 |
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:56:THR)
Summations of interaction energy for
fragment #1(A:56:THR)
| 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. |
| -127.287 | -126.614 | 9.185 | -5.637 | -4.223 | -0.036 |
Interaction energy analysis for fragmet #1(A:56:THR)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 58 | CYS | 0 | 0.007 | 0.013 | 3.835 | -2.024 | -0.142 | -0.014 | -0.887 | -0.982 | -0.003 |
| 26 | A | 81 | SER | 0 | -0.079 | -0.050 | 4.759 | -2.591 | -2.558 | -0.001 | -0.008 | -0.024 | 0.000 |
| 138 | A | 193 | ASP | -1 | -0.844 | -0.898 | 4.792 | -49.352 | -49.147 | -0.001 | -0.010 | -0.194 | 0.000 |
| 161 | A | 216 | MET | 0 | 0.052 | 0.046 | 2.607 | -5.850 | -7.407 | 9.202 | -4.717 | -2.928 | -0.033 |
| 164 | A | 219 | ARG | 1 | 0.858 | 0.917 | 4.238 | 44.113 | 44.223 | -0.001 | -0.015 | -0.095 | 0.000 |
| 4 | A | 59 | GLU | -1 | -0.876 | -0.931 | 5.940 | -37.194 | -37.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 60 | PRO | 0 | 0.036 | 0.026 | 9.386 | 1.684 | 1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 61 | LEU | 0 | -0.012 | -0.024 | 11.726 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 62 | GLY | 0 | 0.052 | 0.023 | 15.551 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 63 | PRO | 0 | -0.074 | -0.031 | 17.447 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 64 | ASP | -1 | -0.874 | -0.943 | 12.776 | -21.494 | -21.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 65 | ARG | 1 | 0.769 | 0.887 | 12.433 | 20.938 | 20.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 66 | PRO | 0 | -0.016 | -0.005 | 15.313 | 1.261 | 1.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 67 | VAL | 0 | -0.031 | -0.014 | 18.250 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 68 | TRP | 0 | -0.022 | -0.017 | 19.525 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 69 | PHE | 0 | -0.024 | 0.005 | 21.370 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 70 | PRO | 0 | 0.033 | -0.005 | 24.076 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 71 | GLY | 0 | -0.006 | -0.006 | 25.079 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 72 | THR | 0 | -0.030 | 0.003 | 23.569 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 73 | ALA | 0 | -0.004 | -0.004 | 21.500 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 74 | PRO | 0 | 0.009 | 0.007 | 17.228 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 75 | PRO | 0 | 0.016 | 0.014 | 18.149 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 76 | PRO | 0 | 0.004 | -0.019 | 17.052 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 77 | TRP | 0 | -0.027 | 0.003 | 15.102 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 78 | LEU | 0 | -0.058 | -0.016 | 13.470 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 79 | ASP | -1 | -0.814 | -0.903 | 8.073 | -30.402 | -30.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 80 | GLY | 0 | 0.029 | 0.013 | 9.874 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 82 | LEU | 0 | -0.009 | -0.003 | 5.741 | -4.519 | -4.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 83 | PRO | 0 | 0.003 | -0.013 | 6.034 | 1.928 | 1.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 84 | GLY | 0 | 0.023 | 0.007 | 8.806 | 1.982 | 1.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 85 | ASP | -1 | -0.776 | -0.858 | 11.436 | -18.968 | -18.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 86 | PHE | 0 | -0.040 | -0.023 | 13.241 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 87 | GLY | 0 | 0.037 | 0.007 | 15.424 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 88 | PHE | 0 | -0.063 | -0.039 | 16.940 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 89 | ASP | -1 | -0.729 | -0.877 | 18.646 | -14.814 | -14.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 90 | PRO | 0 | -0.052 | -0.030 | 20.519 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 91 | LEU | 0 | -0.031 | -0.006 | 23.740 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 92 | GLY | 0 | -0.010 | 0.007 | 21.350 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 93 | PHE | 0 | -0.018 | -0.022 | 21.411 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 94 | GLY | 0 | -0.005 | -0.001 | 17.204 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 95 | SER | 0 | -0.034 | -0.013 | 16.806 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 96 | GLU | -1 | -0.832 | -0.902 | 17.410 | -15.691 | -15.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 97 | PRO | 0 | 0.032 | 0.004 | 12.675 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 98 | GLU | -1 | -0.976 | -0.986 | 13.541 | -16.049 | -16.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 99 | SER | 0 | -0.031 | -0.039 | 15.815 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 100 | LEU | 0 | 0.023 | 0.022 | 11.820 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 101 | ARG | 1 | 0.893 | 0.942 | 11.157 | 18.357 | 18.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 102 | TRP | 0 | -0.033 | -0.003 | 12.469 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 103 | PHE | 0 | 0.008 | -0.017 | 15.983 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 104 | ALA | 0 | 0.036 | 0.034 | 10.968 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 105 | GLN | 0 | -0.041 | -0.042 | 10.944 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 106 | ALA | 0 | 0.008 | 0.010 | 14.211 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 107 | GLU | -1 | -0.823 | -0.887 | 14.362 | -18.302 | -18.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 108 | LEU | 0 | -0.029 | -0.009 | 11.255 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 109 | MET | 0 | -0.040 | -0.013 | 14.994 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 110 | HIS | 0 | -0.024 | -0.030 | 18.087 | 1.165 | 1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 111 | GLY | 0 | 0.005 | 0.009 | 18.182 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 112 | ARG | 1 | 0.776 | 0.859 | 12.394 | 20.788 | 20.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 113 | TRP | 0 | 0.028 | 0.003 | 19.497 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 114 | ALA | 0 | 0.010 | 0.011 | 22.483 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 115 | MET | 0 | -0.004 | -0.001 | 20.809 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 116 | LEU | 0 | -0.023 | -0.016 | 22.649 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 117 | ALA | 0 | -0.009 | 0.010 | 25.532 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 118 | VAL | 0 | 0.005 | -0.006 | 25.781 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 119 | ALA | 0 | -0.027 | -0.008 | 26.896 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 120 | GLY | 0 | -0.008 | -0.013 | 28.810 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 121 | ILE | 0 | -0.029 | -0.004 | 31.174 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 122 | LEU | 0 | -0.003 | -0.002 | 30.544 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 123 | ILE | 0 | -0.048 | -0.025 | 30.723 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 124 | PRO | 0 | -0.029 | -0.016 | 33.773 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 125 | GLU | -1 | -0.766 | -0.885 | 36.843 | -7.881 | -7.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 126 | ILE | 0 | 0.021 | -0.003 | 35.319 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 127 | LEU | 0 | -0.102 | -0.049 | 37.858 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 128 | GLN | 0 | -0.077 | -0.028 | 39.792 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 129 | LYS | 0 | 0.012 | 0.021 | 41.851 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 130 | TRP | 0 | -0.057 | -0.038 | 40.718 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 131 | GLY | 0 | -0.025 | 0.000 | 42.129 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 132 | PHE | 0 | -0.065 | -0.033 | 43.015 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 133 | MET | 0 | -0.024 | -0.020 | 42.314 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 134 | GLU | -1 | -0.824 | -0.922 | 43.215 | -6.748 | -6.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 135 | GLU | -1 | -0.899 | -0.950 | 39.093 | -7.994 | -7.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 136 | PHE | 0 | -0.008 | -0.010 | 41.863 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 137 | SER | 0 | 0.012 | -0.002 | 41.477 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 138 | TRP | 0 | 0.099 | 0.037 | 34.845 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 139 | TYR | 0 | -0.050 | -0.021 | 37.626 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 140 | THR | 0 | 0.007 | 0.010 | 39.184 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 141 | ALA | 0 | -0.008 | 0.002 | 38.813 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 142 | GLY | 0 | -0.062 | -0.029 | 39.136 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 143 | GLU | -1 | -0.901 | -0.967 | 39.860 | -7.292 | -7.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 144 | ARG | 1 | 0.835 | 0.928 | 39.526 | 7.823 | 7.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 145 | GLU | -1 | -0.926 | -0.960 | 43.957 | -6.677 | -6.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 146 | TYR | 0 | -0.034 | -0.014 | 40.471 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 147 | PHE | 0 | -0.049 | -0.034 | 41.431 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 148 | ALA | 0 | -0.022 | -0.004 | 43.767 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 149 | ASP | -1 | -0.770 | -0.851 | 44.821 | -7.035 | -7.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 150 | PRO | 0 | 0.086 | 0.023 | 41.473 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 151 | TRP | 0 | -0.045 | -0.020 | 40.428 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 152 | THR | 0 | -0.011 | -0.042 | 40.831 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 153 | LEU | 0 | 0.021 | 0.028 | 37.679 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 154 | PHE | 0 | 0.021 | 0.019 | 35.486 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 155 | VAL | 0 | -0.006 | -0.014 | 35.937 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 156 | THR | 0 | -0.052 | -0.029 | 36.348 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 157 | GLN | 0 | 0.010 | -0.002 | 32.782 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 158 | MET | 0 | -0.008 | -0.004 | 31.693 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 159 | ALA | 0 | -0.019 | 0.001 | 31.712 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 160 | LEU | 0 | -0.022 | -0.014 | 30.903 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 161 | MET | 0 | 0.014 | 0.010 | 24.130 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 162 | GLY | 0 | 0.040 | 0.017 | 26.840 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 163 | TRP | 0 | -0.043 | -0.017 | 27.628 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 164 | VAL | 0 | -0.017 | -0.015 | 23.091 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 165 | GLU | -1 | -0.748 | -0.840 | 21.736 | -14.439 | -14.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 166 | GLY | 0 | 0.019 | 0.015 | 22.775 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 167 | ARG | 1 | 0.886 | 0.941 | 22.786 | 12.202 | 12.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 168 | ARG | 1 | 0.851 | 0.889 | 16.501 | 15.143 | 15.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 169 | TRP | 0 | -0.002 | -0.003 | 18.448 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 170 | MET | 0 | -0.002 | -0.014 | 19.720 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 171 | ASP | -1 | -0.868 | -0.925 | 15.473 | -18.903 | -18.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 172 | TYR | 0 | 0.007 | 0.000 | 13.646 | -1.328 | -1.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 173 | LEU | 0 | -0.057 | -0.021 | 15.575 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 174 | ASN | 0 | -0.064 | -0.034 | 17.356 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 175 | PRO | 0 | 0.030 | 0.015 | 12.692 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 176 | GLY | 0 | -0.046 | -0.023 | 14.798 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 177 | SER | 0 | -0.046 | -0.016 | 15.871 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 178 | VAL | 0 | -0.072 | -0.044 | 18.695 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 179 | ASP | -1 | -0.922 | -0.942 | 16.998 | -16.605 | -16.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 180 | ILE | 0 | -0.037 | -0.032 | 18.583 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 181 | GLU | -1 | -0.811 | -0.907 | 17.497 | -17.223 | -17.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 182 | PRO | 0 | -0.048 | -0.001 | 19.867 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 183 | ARG | 1 | 0.916 | 0.942 | 20.945 | 13.292 | 13.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 184 | PHE | 0 | 0.024 | 0.021 | 23.237 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 185 | PRO | 0 | 0.047 | 0.002 | 24.417 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 186 | ASN | 0 | -0.010 | -0.004 | 23.423 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 187 | ARG | 1 | 0.948 | 0.992 | 18.266 | 14.923 | 14.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 188 | LYS | 1 | 0.931 | 0.958 | 16.817 | 17.248 | 17.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 189 | ASN | 0 | 0.040 | 0.026 | 16.691 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 190 | PRO | 0 | 0.003 | 0.002 | 11.983 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 191 | THR | 0 | -0.005 | -0.001 | 8.109 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 192 | PRO | 0 | 0.070 | 0.015 | 10.232 | -1.312 | -1.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 194 | VAL | 0 | 0.084 | 0.039 | 7.651 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 195 | GLY | 0 | 0.035 | 0.042 | 9.666 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 196 | TYR | 0 | -0.045 | -0.040 | 7.412 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 197 | PRO | 0 | 0.020 | 0.013 | 10.416 | -1.281 | -1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 198 | GLY | 0 | 0.000 | 0.015 | 12.418 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 199 | GLY | 0 | 0.025 | 0.003 | 13.102 | 1.249 | 1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 200 | LEU | 0 | -0.074 | -0.055 | 16.082 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 201 | TRP | 0 | 0.021 | 0.012 | 18.898 | 0.964 | 0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 202 | PHE | 0 | -0.010 | -0.013 | 16.474 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 203 | ASP | -1 | -0.821 | -0.895 | 12.514 | -23.763 | -23.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 204 | TRP | 0 | -0.022 | -0.004 | 16.078 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 205 | GLY | 0 | -0.018 | -0.004 | 18.362 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 206 | ASN | 0 | -0.106 | -0.057 | 12.892 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 207 | TRP | 0 | 0.040 | 0.028 | 10.056 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 208 | GLY | 0 | 0.003 | -0.009 | 10.363 | -1.468 | -1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 209 | ARG | 1 | 0.829 | 0.899 | 8.292 | 25.783 | 25.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 210 | GLY | 0 | 0.039 | 0.016 | 7.817 | 1.628 | 1.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 211 | SER | 0 | -0.020 | -0.016 | 8.609 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 212 | PRO | 0 | -0.004 | 0.008 | 12.001 | 0.992 | 0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 213 | GLU | -1 | -0.869 | -0.956 | 10.783 | -23.229 | -23.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 214 | PRO | 0 | -0.011 | 0.002 | 7.278 | -2.978 | -2.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 215 | VAL | 0 | 0.026 | 0.009 | 4.812 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 217 | VAL | 0 | 0.047 | 0.048 | 5.882 | 4.108 | 4.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 218 | LEU | 0 | -0.029 | -0.011 | 9.213 | 2.747 | 2.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 220 | THR | 0 | 0.019 | -0.006 | 9.177 | 2.396 | 2.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 221 | LYS | 1 | 0.901 | 0.950 | 11.325 | 21.165 | 21.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 222 | GLU | -1 | -0.806 | -0.874 | 12.513 | -20.587 | -20.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 223 | ILE | 0 | 0.011 | 0.022 | 12.085 | 1.588 | 1.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 224 | LYS | 1 | 0.920 | 0.965 | 14.615 | 18.969 | 18.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 225 | ASN | 0 | -0.039 | -0.035 | 17.121 | 1.671 | 1.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 226 | GLY | 0 | 0.046 | 0.034 | 17.814 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 227 | ARG | 1 | 0.805 | 0.865 | 14.785 | 19.049 | 19.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 228 | LEU | 0 | -0.014 | -0.002 | 20.351 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 229 | ALA | 0 | 0.021 | 0.013 | 22.342 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 230 | MET | 0 | 0.003 | -0.006 | 19.146 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 231 | LEU | 0 | -0.023 | -0.012 | 23.931 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 232 | ALA | 0 | -0.003 | 0.006 | 26.531 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 233 | PHE | 0 | 0.005 | 0.010 | 27.353 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 234 | VAL | 0 | -0.001 | -0.005 | 28.561 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 235 | GLY | 0 | 0.007 | 0.007 | 30.332 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 236 | PHE | 0 | -0.007 | -0.020 | 31.128 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 237 | TRP | 0 | 0.015 | 0.006 | 33.083 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 238 | PHE | 0 | -0.015 | -0.016 | 34.392 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 239 | GLN | 0 | -0.007 | 0.000 | 35.200 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 240 | VAL | 0 | 0.002 | 0.015 | 37.909 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 241 | VAL | 0 | -0.055 | -0.013 | 38.317 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 242 | TYR | 0 | -0.075 | -0.028 | 40.779 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 243 | THR | 0 | -0.056 | -0.047 | 41.466 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 244 | GLY | 0 | -0.003 | 0.005 | 43.009 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 245 | GLN | 0 | -0.018 | 0.001 | 43.046 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 246 | GLY | 0 | 0.022 | 0.023 | 39.820 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 247 | PRO | 0 | -0.057 | -0.035 | 35.519 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 248 | LEU | 0 | 0.003 | 0.006 | 37.554 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 249 | ASP | -1 | -0.830 | -0.909 | 39.160 | -7.251 | -7.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 250 | ASN | 0 | 0.002 | -0.016 | 39.069 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 251 | LEU | 0 | -0.040 | -0.005 | 35.394 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 252 | PHE | 0 | 0.012 | -0.020 | 39.235 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 253 | ALA | 0 | 0.014 | 0.013 | 42.426 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 254 | HIS | 0 | -0.046 | -0.016 | 39.605 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 255 | LEU | 0 | -0.057 | -0.043 | 38.727 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 256 | ALA | 0 | -0.045 | -0.008 | 42.615 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 257 | ASP | -1 | -0.863 | -0.943 | 45.867 | -6.387 | -6.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 258 | PRO | 0 | 0.060 | 0.045 | 42.297 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 259 | GLY | 0 | -0.039 | -0.007 | 43.895 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 260 | HIS | 1 | 0.767 | 0.862 | 46.543 | 6.474 | 6.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 261 | CYS | 0 | 0.035 | 0.051 | 44.653 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 262 | ASN | 0 | -0.028 | -0.021 | 42.099 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 263 | ILE | 0 | 0.040 | 0.021 | 38.574 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 264 | PHE | 0 | -0.060 | -0.030 | 41.998 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 265 | SER | 0 | -0.018 | -0.029 | 46.220 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 266 | ALA | -1 | -0.968 | -0.964 | 48.530 | -6.209 | -6.209 | 0.000 | 0.000 | 0.000 | 0.000 |