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: K8Z43
Calculation Name: 4XK8-L-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: L
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 | 153 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1156095.292267 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1101008.823606 |
| FMO2-HF: Total energy | -55086.468661 |
| FMO2-MP2: Total energy | -55251.655215 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:4:TYR)
Summations of interaction energy for
fragment #1(A:4:TYR)
| 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. |
| -30.523 | -25.35 | 6.203 | -4.526 | -6.848 | -0.044 |
Interaction energy analysis for fragmet #1(A:4:TYR)
| 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 | 6 | VAL | 0 | 0.026 | 0.010 | 3.111 | -0.914 | 2.165 | 1.826 | -1.479 | -3.425 | -0.002 |
| 4 | A | 7 | ILE | 0 | 0.005 | 0.006 | 5.388 | 3.098 | 3.253 | -0.001 | -0.007 | -0.146 | 0.000 |
| 5 | A | 8 | GLN | 0 | -0.010 | -0.001 | 2.011 | -25.020 | -23.081 | 4.378 | -3.040 | -3.277 | -0.042 |
| 6 | A | 9 | PRO | 0 | 0.054 | 0.032 | 6.307 | 1.977 | 1.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 10 | ILE | 0 | 0.005 | 0.015 | 8.548 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 11 | ASN | 0 | -0.045 | -0.047 | 9.799 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 12 | GLY | 0 | -0.024 | -0.003 | 8.771 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 13 | ASP | -1 | -0.867 | -0.939 | 9.673 | -15.878 | -15.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 14 | PRO | 0 | -0.069 | -0.049 | 12.442 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | PHE | 0 | -0.030 | -0.018 | 13.612 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | ILE | 0 | -0.011 | 0.013 | 15.575 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | GLY | 0 | 0.014 | 0.015 | 15.842 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | SER | 0 | -0.056 | -0.043 | 14.890 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 19 | LEU | 0 | 0.002 | -0.002 | 10.864 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 20 | GLU | -1 | -0.893 | -0.933 | 7.159 | -22.481 | -22.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 21 | THR | 0 | 0.035 | -0.005 | 7.792 | -2.201 | -2.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | PRO | 0 | 0.024 | -0.006 | 6.931 | 1.253 | 1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 23 | VAL | 0 | 0.010 | 0.021 | 9.267 | 1.130 | 1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 24 | THR | 0 | 0.010 | 0.002 | 10.955 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 25 | SER | 0 | 0.006 | 0.008 | 8.920 | 1.473 | 1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 26 | SER | 0 | 0.015 | 0.006 | 8.503 | -1.463 | -1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | PRO | 0 | 0.010 | -0.015 | 8.949 | 1.175 | 1.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | LEU | 0 | 0.027 | 0.026 | 12.169 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | ILE | 0 | 0.013 | 0.018 | 12.939 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 30 | ALA | 0 | 0.044 | 0.019 | 13.386 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 31 | TRP | 0 | 0.002 | 0.017 | 15.413 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 32 | TYR | 0 | 0.036 | 0.017 | 17.910 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 33 | LEU | 0 | 0.008 | 0.005 | 17.753 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 34 | SER | 0 | -0.057 | -0.050 | 18.867 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 35 | ASN | 0 | -0.046 | -0.051 | 21.117 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 36 | LEU | 0 | 0.030 | 0.027 | 23.338 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 37 | PRO | 0 | -0.017 | 0.000 | 25.529 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 38 | ALA | 0 | 0.002 | -0.009 | 26.596 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 39 | TYR | 0 | 0.025 | 0.013 | 22.003 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | ARG | 1 | 0.894 | 0.990 | 24.674 | 9.969 | 9.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | THR | 0 | -0.019 | -0.042 | 24.533 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | ALA | 0 | -0.002 | 0.012 | 27.313 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 43 | VAL | 0 | -0.008 | 0.009 | 29.743 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 44 | SER | 0 | 0.027 | 0.004 | 32.247 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 45 | PRO | 0 | 0.033 | 0.008 | 33.676 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | LEU | 0 | 0.048 | 0.038 | 34.970 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | LEU | 0 | 0.005 | -0.003 | 35.202 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 48 | ARG | 1 | 0.761 | 0.856 | 29.071 | 8.959 | 8.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | GLY | 0 | 0.052 | 0.030 | 33.280 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | ILE | 0 | -0.013 | 0.001 | 36.147 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 51 | GLU | -1 | -0.906 | -0.960 | 30.350 | -9.069 | -9.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 52 | VAL | 0 | -0.014 | -0.014 | 31.041 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 53 | GLY | 0 | 0.063 | 0.033 | 33.603 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 54 | LEU | 0 | -0.030 | -0.008 | 36.715 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 55 | ALA | 0 | -0.013 | -0.006 | 32.845 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 56 | HIS | 0 | -0.048 | -0.043 | 31.402 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 57 | GLY | 0 | 0.028 | 0.002 | 36.094 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 58 | TYR | 0 | -0.037 | -0.006 | 36.625 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | LEU | 0 | -0.052 | -0.019 | 33.217 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | LEU | 0 | -0.009 | -0.013 | 37.230 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | VAL | 0 | 0.015 | 0.011 | 39.791 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | GLY | 0 | 0.016 | 0.018 | 40.223 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | PRO | 0 | -0.004 | -0.006 | 38.957 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | PHE | 0 | 0.000 | 0.007 | 41.509 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | VAL | 0 | -0.006 | 0.007 | 44.738 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | LYS | 1 | 0.923 | 0.965 | 43.357 | 6.659 | 6.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | ALA | 0 | -0.002 | -0.006 | 43.464 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | GLY | 0 | 0.017 | 0.020 | 45.545 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | PRO | 0 | -0.015 | -0.018 | 48.097 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | LEU | 0 | 0.030 | 0.008 | 51.780 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | ARG | 1 | 0.905 | 0.990 | 48.008 | 6.262 | 6.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | ASN | 0 | -0.031 | -0.018 | 50.561 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | THR | 0 | -0.017 | -0.025 | 53.411 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | GLU | -1 | -0.894 | -0.949 | 54.374 | -5.183 | -5.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | ILE | 0 | 0.024 | 0.015 | 55.299 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | ALA | 0 | -0.028 | 0.002 | 50.420 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | GLY | 0 | 0.058 | 0.015 | 49.184 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | GLN | 0 | 0.030 | 0.025 | 49.653 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | ALA | 0 | 0.013 | -0.002 | 51.200 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | GLY | 0 | 0.012 | -0.004 | 47.618 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | SER | 0 | 0.033 | -0.009 | 46.494 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | LEU | 0 | -0.031 | -0.012 | 47.406 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | ALA | 0 | -0.017 | 0.001 | 47.284 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | ALA | 0 | 0.005 | 0.007 | 43.132 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | GLY | 0 | 0.023 | 0.008 | 43.946 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | GLY | 0 | 0.026 | 0.010 | 46.078 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | LEU | 0 | -0.002 | -0.011 | 40.521 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | VAL | 0 | 0.012 | 0.021 | 40.862 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | VAL | 0 | 0.002 | 0.018 | 42.627 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | ILE | 0 | 0.014 | 0.005 | 42.985 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | LEU | 0 | 0.021 | 0.013 | 37.685 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | SER | 0 | 0.005 | -0.018 | 40.208 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | LEU | 0 | -0.016 | 0.015 | 41.982 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | CYS | 0 | -0.036 | -0.033 | 39.815 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | LEU | 0 | 0.003 | 0.004 | 35.458 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | THR | 0 | 0.001 | -0.005 | 39.048 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | ILE | 0 | -0.005 | -0.008 | 41.954 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | TYR | 0 | 0.013 | 0.035 | 32.714 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 99 | GLY | 0 | 0.010 | 0.006 | 38.293 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | ILE | 0 | -0.032 | -0.026 | 39.288 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | SER | 0 | -0.065 | -0.042 | 40.481 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | SER | 0 | -0.048 | -0.017 | 35.699 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | PHE | 0 | -0.043 | -0.022 | 33.734 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | ASN | 0 | -0.003 | 0.002 | 38.934 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | GLU | -1 | -0.871 | -0.961 | 40.972 | -6.749 | -6.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | GLY | 0 | -0.016 | 0.002 | 42.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | ALA | 0 | -0.051 | -0.016 | 37.936 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | PRO | 0 | -0.007 | -0.004 | 34.999 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | SER | 0 | -0.017 | -0.036 | 31.202 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | THR | 0 | 0.023 | 0.010 | 31.018 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | ALA | 0 | -0.008 | 0.009 | 27.208 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | PRO | 0 | 0.016 | -0.004 | 22.611 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | SER | 0 | -0.008 | -0.003 | 24.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | LEU | 0 | 0.030 | 0.019 | 21.059 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | THR | 0 | -0.039 | -0.027 | 18.547 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | LEU | 0 | 0.085 | 0.038 | 13.306 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | THR | 0 | -0.001 | 0.005 | 14.752 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | GLY | 0 | 0.066 | 0.045 | 16.030 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ARG | 1 | 0.895 | 0.957 | 18.749 | 11.901 | 11.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | LYS | 1 | 0.946 | 0.971 | 21.505 | 9.448 | 9.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | LYS | 1 | 0.836 | 0.925 | 22.387 | 10.913 | 10.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | GLU | -1 | -0.877 | -0.943 | 26.056 | -8.545 | -8.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | PRO | 0 | -0.034 | -0.021 | 27.592 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | ASP | -1 | -0.746 | -0.844 | 27.450 | -9.032 | -9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | GLN | 0 | 0.060 | 0.035 | 29.401 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | LEU | 0 | -0.032 | 0.005 | 30.103 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | GLN | 0 | -0.032 | -0.013 | 28.785 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | THR | 0 | 0.016 | -0.013 | 32.632 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | ALA | 0 | 0.060 | 0.041 | 36.295 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | ASP | -1 | -0.787 | -0.863 | 39.804 | -6.861 | -6.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 131 | GLY | 0 | -0.006 | -0.006 | 36.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 132 | TRP | 0 | -0.003 | -0.019 | 32.142 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 133 | ALA | 0 | 0.027 | 0.023 | 37.260 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 134 | LYS | 1 | 0.832 | 0.888 | 38.839 | 6.992 | 6.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 135 | PHE | 0 | -0.019 | 0.004 | 32.852 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 136 | THR | 0 | -0.034 | -0.026 | 37.297 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 137 | GLY | 0 | 0.023 | 0.011 | 39.843 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 138 | GLY | 0 | -0.004 | -0.017 | 39.249 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 139 | PHE | 0 | -0.012 | -0.005 | 35.836 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 140 | PHE | 0 | 0.007 | 0.004 | 38.903 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 141 | PHE | 0 | -0.022 | -0.009 | 42.609 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 142 | GLY | 0 | 0.020 | 0.003 | 39.672 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 143 | GLY | 0 | 0.028 | 0.010 | 40.351 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 144 | ILE | 0 | -0.014 | -0.016 | 41.108 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 145 | SER | 0 | 0.003 | 0.011 | 42.735 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 146 | GLY | 0 | 0.029 | 0.011 | 40.584 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 147 | VAL | 0 | -0.014 | -0.012 | 41.489 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 148 | ILE | 0 | -0.024 | -0.012 | 43.922 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 149 | TRP | 0 | -0.006 | -0.001 | 40.652 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 150 | ALA | 0 | 0.011 | -0.004 | 41.353 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 151 | TYR | 0 | -0.036 | -0.018 | 43.168 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 152 | PHE | 0 | -0.003 | -0.007 | 46.331 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 153 | LEU | 0 | -0.011 | -0.012 | 41.856 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 154 | LEU | 0 | -0.098 | -0.041 | 42.961 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 155 | TYR | 0 | -0.108 | -0.051 | 46.657 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 156 | VAL | -1 | -0.932 | -0.933 | 49.938 | -5.757 | -5.757 | 0.000 | 0.000 | 0.000 | 0.000 |