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: Y1M82
Calculation Name: 4XK8-1-Xray547
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | chlorophyll b | 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 | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | dodecyl-beta-d-maltoside | phylloquinone | iron/sulfur cluster | heptyl 1-thio-beta-d-glucopyranoside
Ligand 3-letter code: CLA | CHL | DGD | XAT | LUT | BCR | LMG | LHG | LMT | PQN | SF4 | HTG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4XK8
Chain ID: 1
UniProt ID: Q01667
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 195 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1780915.155034 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1706858.428252 |
| FMO2-HF: Total energy | -74056.726782 |
| FMO2-MP2: Total energy | -74274.760261 |
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:35:ALA)
Summations of interaction energy for
fragment #1(A:35:ALA)
| 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. |
| -60.246 | -57.315 | -0.016 | -1.394 | -1.519 | -0.005 |
Interaction energy analysis for fragmet #1(A:35:ALA)
| 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 | 37 | TRP | 0 | 0.073 | 0.034 | 3.866 | 0.019 | 2.180 | -0.020 | -1.111 | -1.029 | -0.005 |
| 9 | A | 43 | ARG | 1 | 0.741 | 0.836 | 3.659 | 55.892 | 56.293 | 0.000 | -0.175 | -0.225 | 0.000 |
| 21 | A | 55 | PHE | 0 | -0.038 | -0.028 | 3.637 | -9.679 | -9.310 | 0.004 | -0.108 | -0.265 | 0.000 |
| 4 | A | 38 | MET | 0 | 0.030 | 0.035 | 6.630 | 3.450 | 3.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 39 | PRO | 0 | -0.033 | -0.027 | 6.090 | -1.740 | -1.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 40 | GLY | 0 | -0.001 | 0.002 | 7.148 | 3.564 | 3.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 41 | GLU | -1 | -0.891 | -0.935 | 8.700 | -20.745 | -20.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 42 | PRO | 0 | -0.075 | -0.037 | 8.591 | -4.456 | -4.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 44 | PRO | 0 | 0.041 | 0.012 | 9.031 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 45 | ALA | 0 | 0.009 | 0.003 | 11.096 | -1.490 | -1.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 46 | TYR | 0 | -0.044 | -0.039 | 13.392 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 47 | LEU | 0 | -0.048 | -0.011 | 9.099 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 48 | ASP | -1 | -0.780 | -0.854 | 8.453 | -33.116 | -33.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 49 | GLY | 0 | -0.052 | -0.027 | 5.319 | -5.910 | -5.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 50 | SER | 0 | -0.122 | -0.080 | 6.096 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 51 | ALA | 0 | 0.004 | 0.007 | 8.868 | 2.811 | 2.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 52 | PRO | 0 | 0.036 | 0.011 | 8.392 | -4.057 | -4.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 53 | GLY | 0 | 0.007 | -0.005 | 7.412 | 1.696 | 1.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 54 | ASP | -1 | -0.779 | -0.856 | 6.870 | -39.093 | -39.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 56 | GLY | 0 | 0.047 | 0.010 | 5.685 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 57 | PHE | 0 | -0.041 | -0.023 | 7.975 | 2.143 | 2.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 58 | ASP | -1 | -0.733 | -0.850 | 10.779 | -18.352 | -18.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 59 | PRO | 0 | -0.032 | -0.012 | 14.083 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 60 | LEU | 0 | -0.017 | -0.005 | 16.073 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 61 | GLY | 0 | 0.047 | 0.040 | 17.698 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 62 | LEU | 0 | -0.009 | -0.004 | 18.488 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 63 | GLY | 0 | -0.076 | -0.061 | 16.775 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 64 | GLU | -1 | -0.934 | -0.957 | 17.780 | -15.612 | -15.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 65 | VAL | 0 | -0.024 | -0.003 | 19.166 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 66 | PRO | 0 | 0.040 | 0.001 | 19.056 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 67 | ALA | 0 | 0.004 | -0.003 | 20.049 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 68 | ASN | 0 | -0.002 | 0.001 | 21.607 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 69 | LEU | 0 | 0.058 | 0.039 | 14.252 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 70 | GLU | -1 | -0.827 | -0.898 | 17.642 | -18.062 | -18.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 71 | ARG | 1 | 0.991 | 0.989 | 19.356 | 12.042 | 12.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 72 | TYR | 0 | -0.023 | -0.003 | 17.866 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 73 | LYS | 1 | 0.900 | 0.960 | 13.648 | 20.068 | 20.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 74 | GLU | -1 | -0.817 | -0.906 | 17.459 | -12.396 | -12.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 75 | SER | 0 | -0.021 | -0.040 | 21.004 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 76 | GLU | -1 | -0.771 | -0.841 | 14.351 | -21.524 | -21.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 77 | LEU | 0 | 0.013 | 0.007 | 15.883 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 78 | ILE | 0 | -0.032 | -0.009 | 18.863 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 79 | HIS | 0 | -0.029 | -0.023 | 20.588 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 80 | CYS | 0 | -0.059 | -0.010 | 16.820 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 81 | ARG | 1 | 0.766 | 0.843 | 19.370 | 15.055 | 15.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 82 | TRP | 0 | 0.046 | 0.018 | 22.146 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 83 | ALA | 0 | 0.011 | 0.012 | 20.883 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 84 | MET | 0 | -0.045 | -0.033 | 18.481 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 85 | LEU | 0 | -0.031 | 0.001 | 22.422 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 86 | ALA | 0 | 0.013 | 0.002 | 25.891 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 87 | VAL | 0 | 0.003 | 0.002 | 22.374 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 88 | PRO | 0 | -0.019 | -0.008 | 24.743 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 89 | GLY | 0 | 0.000 | -0.002 | 27.597 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 90 | ILE | 0 | -0.024 | -0.005 | 27.967 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 91 | LEU | 0 | 0.039 | 0.012 | 26.448 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 92 | VAL | 0 | -0.022 | -0.002 | 30.184 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 93 | PRO | 0 | -0.027 | -0.017 | 32.601 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 94 | GLU | -1 | -0.820 | -0.906 | 32.553 | -9.141 | -9.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 95 | ALA | 0 | -0.017 | -0.013 | 33.310 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 96 | LEU | 0 | -0.061 | -0.033 | 34.384 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 97 | GLY | 0 | -0.029 | -0.015 | 37.650 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 98 | TYR | 0 | -0.045 | -0.012 | 39.106 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 99 | GLY | 0 | 0.027 | 0.030 | 38.923 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 100 | ASN | 0 | 0.044 | 0.002 | 36.465 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 101 | TRP | 0 | 0.017 | -0.002 | 31.013 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 102 | VAL | 0 | 0.032 | 0.028 | 34.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 103 | LYS | 1 | 0.893 | 0.924 | 37.157 | 7.218 | 7.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 104 | ALA | 0 | -0.041 | -0.016 | 37.680 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 105 | GLN | 0 | -0.006 | -0.011 | 36.844 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 106 | GLU | -1 | -0.875 | -0.918 | 40.484 | -6.925 | -6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 107 | TRP | 0 | -0.035 | -0.004 | 41.870 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 108 | ALA | 0 | -0.003 | 0.002 | 43.618 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 109 | ALA | 0 | -0.017 | -0.023 | 45.454 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 110 | LEU | 0 | -0.013 | 0.020 | 47.324 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 111 | PRO | 0 | -0.017 | -0.030 | 50.477 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 112 | GLY | 0 | -0.018 | 0.003 | 52.599 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 113 | GLY | 0 | 0.007 | 0.006 | 48.937 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 114 | GLN | 0 | -0.016 | -0.030 | 49.330 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 115 | ALA | 0 | 0.022 | 0.035 | 43.944 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 116 | THR | 0 | -0.011 | -0.022 | 44.490 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 117 | TYR | 0 | -0.001 | -0.007 | 37.173 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 118 | LEU | 0 | -0.017 | -0.018 | 38.902 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 119 | GLY | 0 | 0.047 | 0.041 | 42.268 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 120 | ASN | 0 | -0.014 | -0.009 | 45.281 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 121 | PRO | 0 | 0.017 | 0.006 | 46.541 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 122 | VAL | 0 | 0.022 | 0.020 | 44.709 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 123 | PRO | 0 | -0.012 | -0.002 | 47.928 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 124 | TRP | 0 | 0.011 | -0.005 | 44.101 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 125 | GLY | 0 | -0.012 | 0.004 | 45.952 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 126 | THR | 0 | 0.055 | 0.025 | 46.941 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 127 | LEU | 0 | 0.043 | 0.015 | 44.058 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 128 | PRO | 0 | 0.007 | -0.008 | 45.437 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 129 | THR | 0 | -0.017 | -0.004 | 46.813 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 130 | ILE | 0 | -0.002 | -0.009 | 41.641 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 131 | LEU | 0 | 0.051 | 0.038 | 40.912 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 132 | ALA | 0 | -0.003 | -0.001 | 42.320 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 133 | ILE | 0 | -0.020 | -0.016 | 41.672 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 134 | GLU | -1 | -0.941 | -0.964 | 37.165 | -8.547 | -8.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 135 | PHE | 0 | -0.006 | -0.006 | 38.549 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 136 | LEU | 0 | -0.012 | -0.014 | 39.582 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 137 | ALA | 0 | -0.008 | 0.002 | 38.313 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 138 | ILE | 0 | 0.008 | -0.003 | 32.145 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 139 | ALA | 0 | 0.028 | 0.016 | 35.129 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 140 | PHE | 0 | -0.021 | -0.004 | 36.960 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 141 | VAL | 0 | -0.003 | -0.008 | 32.949 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 142 | GLU | -1 | -0.826 | -0.892 | 29.866 | -11.049 | -11.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 143 | HIS | 0 | -0.012 | -0.008 | 32.541 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 144 | GLN | 0 | -0.039 | -0.034 | 34.321 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 145 | ARG | 1 | 0.801 | 0.899 | 26.667 | 11.333 | 11.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 146 | SER | 0 | -0.060 | -0.039 | 29.661 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 147 | MET | 0 | -0.051 | -0.013 | 31.733 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 148 | GLU | -1 | -0.868 | -0.907 | 28.018 | -10.658 | -10.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 149 | LYS | 1 | 0.903 | 0.936 | 29.511 | 10.168 | 10.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 150 | ASP | -1 | -0.862 | -0.933 | 24.964 | -12.915 | -12.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 151 | PRO | 0 | -0.010 | -0.005 | 21.965 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 152 | GLU | -1 | -0.796 | -0.896 | 18.248 | -17.915 | -17.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 153 | LYS | 1 | 0.911 | 0.935 | 21.785 | 11.365 | 11.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 154 | LYS | 1 | 0.832 | 0.918 | 24.472 | 11.797 | 11.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 155 | LYS | 1 | 0.802 | 0.909 | 17.059 | 17.231 | 17.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 156 | TYR | 0 | -0.010 | -0.004 | 15.631 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 157 | PRO | 0 | 0.057 | 0.051 | 22.148 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 158 | GLY | 0 | 0.025 | 0.007 | 25.571 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 159 | GLY | 0 | 0.003 | -0.009 | 26.520 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 160 | ALA | 0 | 0.013 | 0.002 | 30.141 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 161 | PHE | 0 | -0.002 | -0.003 | 27.140 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 162 | ASP | -1 | -0.798 | -0.876 | 25.610 | -12.804 | -12.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 163 | PRO | 0 | 0.003 | 0.009 | 27.607 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 164 | LEU | 0 | -0.010 | -0.002 | 26.710 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 165 | GLY | 0 | -0.059 | -0.032 | 27.494 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 166 | TYR | 0 | -0.004 | -0.018 | 22.209 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 167 | SER | 0 | -0.082 | -0.077 | 21.829 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 168 | LYS | 1 | 0.926 | 0.971 | 22.846 | 10.508 | 10.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 169 | ASP | -1 | -0.834 | -0.899 | 20.177 | -15.190 | -15.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 170 | PRO | 0 | 0.052 | 0.006 | 19.296 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 171 | LYS | 1 | 0.946 | 0.982 | 12.442 | 22.200 | 22.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 172 | LYS | 1 | 0.955 | 0.966 | 15.691 | 14.271 | 14.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 173 | LEU | 0 | 0.024 | 0.028 | 17.215 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 174 | GLU | -1 | -0.887 | -0.950 | 11.305 | -25.099 | -25.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 175 | GLU | -1 | -0.918 | -0.961 | 12.502 | -20.924 | -20.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 176 | LEU | 0 | -0.039 | -0.026 | 13.259 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 177 | LYS | 1 | 0.876 | 0.955 | 13.952 | 18.914 | 18.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 178 | VAL | 0 | -0.002 | 0.000 | 8.192 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 179 | LYS | 1 | 0.833 | 0.910 | 10.859 | 19.014 | 19.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 180 | GLU | -1 | -0.785 | -0.859 | 13.142 | -15.796 | -15.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 181 | ILE | 0 | 0.015 | 0.006 | 10.587 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 182 | LYS | 1 | 0.914 | 0.959 | 7.209 | 30.434 | 30.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 183 | ASN | 0 | -0.036 | -0.028 | 11.781 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 184 | GLY | 0 | 0.052 | 0.013 | 15.404 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 185 | ARG | 1 | 0.804 | 0.848 | 9.251 | 26.787 | 26.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 186 | LEU | 0 | -0.028 | -0.002 | 14.471 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 187 | ALA | 0 | 0.012 | 0.006 | 15.970 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 188 | LEU | 0 | 0.005 | -0.009 | 17.526 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 189 | LEU | 0 | -0.013 | 0.002 | 15.548 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 190 | ALA | 0 | -0.003 | 0.001 | 19.005 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 191 | PHE | 0 | 0.025 | 0.012 | 21.625 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 192 | VAL | 0 | 0.005 | -0.001 | 21.528 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 193 | GLY | 0 | 0.015 | 0.008 | 22.838 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 194 | PHE | 0 | 0.014 | -0.009 | 24.257 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 195 | CYS | 0 | -0.031 | -0.012 | 27.055 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 196 | VAL | 0 | -0.016 | -0.008 | 25.625 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 197 | GLN | 0 | 0.001 | -0.006 | 26.054 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 198 | GLN | 0 | 0.011 | 0.027 | 29.900 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 199 | SER | 0 | -0.049 | -0.029 | 31.490 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 200 | ALA | 0 | -0.009 | 0.002 | 31.506 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 201 | TYR | 0 | -0.015 | -0.003 | 31.774 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 202 | PRO | 0 | 0.024 | 0.019 | 35.586 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 203 | GLY | 0 | -0.045 | -0.030 | 37.577 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 204 | THR | 0 | -0.026 | -0.003 | 35.264 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 205 | GLY | 0 | -0.043 | -0.032 | 33.774 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 206 | PRO | 0 | -0.024 | -0.008 | 28.354 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 207 | LEU | 0 | -0.030 | -0.019 | 29.718 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 208 | GLU | -1 | -0.824 | -0.913 | 31.365 | -8.183 | -8.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 209 | ASN | 0 | -0.009 | -0.012 | 30.833 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 210 | LEU | 0 | -0.043 | -0.010 | 27.033 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 211 | ALA | 0 | -0.004 | -0.018 | 30.108 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 212 | THR | 0 | -0.005 | -0.014 | 33.470 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 213 | HIS | 0 | -0.085 | -0.042 | 27.697 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 214 | LEU | 0 | -0.059 | -0.048 | 29.022 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 215 | ALA | 0 | -0.057 | -0.003 | 32.248 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 216 | ASP | -1 | -0.859 | -0.932 | 34.705 | -7.918 | -7.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 217 | PRO | 0 | -0.039 | -0.007 | 29.474 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 218 | TRP | 0 | -0.063 | -0.045 | 28.349 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 219 | HIS | 0 | -0.008 | 0.004 | 32.281 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 220 | ASN | 0 | 0.043 | 0.032 | 33.673 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 221 | ASN | 0 | -0.014 | -0.021 | 28.398 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 222 | ILE | 0 | 0.009 | 0.002 | 26.127 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 223 | GLY | 0 | 0.012 | 0.006 | 29.515 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 224 | ASP | -1 | -0.861 | -0.939 | 31.457 | -8.586 | -8.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 225 | ILE | 0 | -0.063 | -0.026 | 31.130 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 226 | LEU | 0 | -0.090 | -0.042 | 26.569 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 227 | ILE | 0 | -0.075 | -0.047 | 31.141 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 228 | GLY | 0 | 0.007 | 0.018 | 33.751 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 229 | PHE | -1 | -0.996 | -0.979 | 36.628 | -7.568 | -7.568 | 0.000 | 0.000 | 0.000 | 0.000 |