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: 3G2ZL
Calculation Name: 2E74-B-Xray549
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | protoporphyrin ix containing fe | (7r,17e)-4-hydroxy-n,n,n,7-tetramethyl-7-[(8e)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide | 1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol | beta-carotene | undecyl-maltoside | fe2/s2 (inorganic) cluster | cadmium ion
Ligand 3-letter code: CLA | HEM | OPC | SQD | BCR | UMQ | FES | CD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2E74
Chain ID: B
UniProt ID: P83791
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 160 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1175457.657101 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1114232.318709 |
| FMO2-HF: Total energy | -61225.338391 |
| FMO2-MP2: Total energy | -61404.562709 |
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(B:1:MET)
Summations of interaction energy for
fragment #1(B:1:MET)
| 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. |
| 29.143 | 32.537 | 1.201 | -1.773 | -2.823 | -0.019 |
Interaction energy analysis for fragmet #1(B:1:MET)
| 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 | B | 3 | THR | 0 | 0.033 | 0.000 | 2.475 | -0.738 | 2.493 | 1.202 | -1.746 | -2.687 | -0.019 |
| 4 | B | 4 | LEU | 0 | -0.006 | 0.007 | 4.555 | 2.587 | 2.750 | -0.001 | -0.027 | -0.136 | 0.000 |
| 5 | B | 5 | LYS | 1 | 0.926 | 0.979 | 6.682 | 20.124 | 20.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | B | 6 | LYS | 1 | 0.985 | 0.976 | 8.498 | 25.853 | 25.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 7 | PRO | 0 | 0.017 | 0.000 | 11.688 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 8 | ASP | -1 | -0.830 | -0.909 | 15.532 | -15.582 | -15.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 9 | LEU | 0 | -0.047 | -0.041 | 17.395 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 10 | SER | 0 | 0.028 | 0.019 | 19.636 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 11 | ASP | -1 | -0.846 | -0.914 | 21.143 | -11.846 | -11.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 12 | PRO | 0 | 0.000 | -0.015 | 22.977 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 13 | LYS | 1 | 0.944 | 0.974 | 24.880 | 10.932 | 10.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 14 | LEU | 0 | 0.018 | 0.021 | 18.384 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 15 | ARG | 1 | 0.950 | 0.976 | 22.979 | 12.182 | 12.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 16 | ALA | 0 | 0.024 | 0.010 | 24.866 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 17 | LYS | 1 | 0.896 | 0.964 | 24.138 | 12.138 | 12.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 18 | LEU | 0 | -0.002 | -0.002 | 20.390 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 19 | ALA | 0 | -0.017 | 0.000 | 24.543 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 20 | LYS | 1 | 0.895 | 0.947 | 28.107 | 10.534 | 10.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 21 | GLY | 0 | -0.016 | 0.000 | 25.714 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 22 | MET | 0 | -0.034 | -0.020 | 25.226 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 23 | GLY | 0 | 0.025 | -0.007 | 22.141 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 24 | HIS | 0 | 0.012 | -0.002 | 18.922 | -1.075 | -1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 25 | ASN | 0 | 0.065 | 0.044 | 17.818 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 26 | TYR | 0 | 0.013 | 0.011 | 17.700 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 27 | TYR | 0 | -0.106 | -0.067 | 13.555 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 28 | GLY | 0 | 0.061 | 0.040 | 11.237 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 29 | GLU | -1 | -0.843 | -0.912 | 8.090 | -33.980 | -33.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 30 | PRO | 0 | -0.060 | -0.034 | 8.422 | 2.403 | 2.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 31 | ALA | 0 | 0.054 | 0.009 | 11.474 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 32 | TRP | 0 | 0.035 | 0.022 | 14.242 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 33 | PRO | 0 | -0.027 | -0.003 | 11.477 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 34 | ASN | 0 | -0.022 | -0.045 | 7.177 | 2.090 | 2.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 35 | ASP | -1 | -0.812 | -0.919 | 11.264 | -21.856 | -21.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 36 | LEU | 0 | -0.049 | -0.028 | 14.183 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 37 | LEU | 0 | -0.049 | -0.009 | 15.935 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 38 | TYR | 0 | -0.019 | -0.005 | 12.139 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 39 | VAL | 0 | 0.036 | 0.021 | 13.625 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 40 | PHE | 0 | -0.016 | -0.006 | 16.438 | 1.106 | 1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 41 | PRO | 0 | -0.003 | -0.002 | 18.751 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 42 | VAL | 0 | 0.029 | 0.026 | 17.976 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 43 | VAL | 0 | 0.010 | 0.008 | 19.477 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 44 | ILE | 0 | -0.010 | 0.011 | 22.108 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 45 | MET | 0 | -0.018 | -0.016 | 24.038 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 46 | GLY | 0 | 0.030 | 0.020 | 24.317 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 47 | THR | 0 | -0.019 | -0.021 | 25.351 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 48 | PHE | 0 | -0.008 | -0.008 | 27.634 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 49 | ALA | 0 | 0.014 | 0.005 | 28.194 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 50 | CYS | 0 | -0.038 | -0.020 | 27.775 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 51 | ILE | 0 | 0.029 | 0.017 | 30.764 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 52 | VAL | 0 | -0.018 | 0.005 | 33.378 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 53 | ALA | 0 | -0.003 | -0.006 | 33.058 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 54 | LEU | 0 | 0.004 | -0.006 | 33.754 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 55 | SER | 0 | -0.024 | -0.023 | 36.640 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 56 | VAL | 0 | -0.074 | -0.032 | 38.445 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 57 | LEU | 0 | -0.076 | -0.041 | 36.138 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 58 | ASP | -1 | -0.953 | -0.967 | 40.145 | -7.423 | -7.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 59 | PRO | 0 | -0.035 | 0.002 | 41.954 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 60 | ALA | 0 | -0.005 | -0.010 | 43.853 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 61 | MET | 0 | 0.006 | 0.001 | 45.680 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 62 | VAL | 0 | -0.047 | -0.016 | 49.358 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 63 | GLY | 0 | 0.008 | 0.004 | 52.493 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 64 | GLU | -1 | -0.931 | -0.969 | 54.464 | -5.393 | -5.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 65 | PRO | 0 | -0.051 | -0.036 | 57.837 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 66 | ALA | 0 | -0.005 | 0.003 | 58.777 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 67 | ASP | -1 | -0.807 | -0.902 | 60.527 | -4.844 | -4.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 68 | PRO | 0 | -0.077 | -0.048 | 63.562 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 69 | PHE | 0 | -0.064 | -0.035 | 65.379 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 70 | ALA | 0 | -0.021 | 0.002 | 64.815 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 71 | THR | 0 | -0.029 | -0.014 | 61.136 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 72 | PRO | 0 | 0.015 | 0.007 | 58.054 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 73 | LEU | 0 | -0.020 | -0.011 | 59.122 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 74 | GLU | -1 | -0.921 | -0.962 | 52.512 | -6.097 | -6.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 75 | ILE | 0 | -0.043 | -0.011 | 54.025 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 76 | LEU | 0 | 0.007 | -0.004 | 48.801 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 77 | PRO | 0 | -0.050 | -0.021 | 48.072 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 78 | GLU | -1 | -0.788 | -0.874 | 43.271 | -7.506 | -7.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 79 | TRP | 0 | 0.062 | 0.009 | 36.902 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 80 | TYR | 0 | -0.116 | -0.068 | 39.917 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 81 | LEU | 0 | -0.024 | -0.014 | 41.660 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 82 | TYR | 0 | 0.007 | 0.030 | 44.289 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 83 | PRO | 0 | 0.031 | 0.000 | 42.373 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 84 | VAL | 0 | -0.015 | -0.004 | 45.277 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 85 | PHE | 0 | 0.039 | 0.008 | 47.720 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 86 | GLN | 0 | 0.037 | 0.024 | 48.681 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 87 | ILE | 0 | -0.028 | -0.023 | 47.036 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 88 | LEU | 0 | -0.036 | -0.032 | 51.140 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 89 | ARG | 1 | 0.785 | 0.906 | 52.352 | 6.247 | 6.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 90 | SER | 0 | 0.005 | 0.009 | 53.661 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 91 | VAL | 0 | -0.036 | -0.009 | 53.727 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 92 | PRO | 0 | 0.010 | 0.003 | 56.745 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 93 | ASN | 0 | -0.018 | -0.001 | 59.749 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 94 | LYS | 1 | 1.060 | 1.006 | 58.459 | 5.094 | 5.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 95 | LEU | 0 | 0.023 | 0.022 | 57.329 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 96 | LEU | 0 | 0.021 | 0.008 | 54.532 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 97 | GLY | 0 | 0.062 | 0.038 | 53.733 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 98 | VAL | 0 | 0.023 | 0.002 | 52.459 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 99 | LEU | 0 | -0.007 | -0.004 | 52.019 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 100 | LEU | 0 | -0.001 | 0.023 | 49.936 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 101 | MET | 0 | -0.009 | 0.000 | 48.060 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 102 | ALA | 0 | 0.022 | 0.011 | 47.101 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 103 | SER | 0 | -0.038 | -0.061 | 46.845 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 104 | VAL | 0 | -0.005 | 0.020 | 41.898 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 105 | PRO | 0 | -0.004 | 0.000 | 41.634 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 106 | LEU | 0 | -0.001 | -0.005 | 42.073 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 107 | GLY | 0 | 0.039 | 0.021 | 42.943 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 108 | LEU | 0 | -0.018 | -0.025 | 37.315 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 109 | ILE | 0 | -0.024 | -0.005 | 38.173 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 110 | LEU | 0 | 0.003 | -0.001 | 39.908 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 111 | VAL | 0 | 0.010 | 0.016 | 35.173 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 112 | PRO | 0 | -0.008 | -0.002 | 34.636 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 113 | PHE | 0 | -0.043 | -0.032 | 36.025 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 114 | ILE | 0 | -0.017 | 0.004 | 39.090 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 115 | GLU | -1 | -0.822 | -0.913 | 33.422 | -9.589 | -9.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 116 | ASN | 0 | -0.044 | -0.019 | 34.546 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 117 | VAL | 0 | -0.014 | 0.012 | 35.926 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 118 | ASN | 0 | -0.027 | -0.014 | 31.940 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 119 | LYS | 1 | 0.991 | 0.992 | 26.916 | 11.286 | 11.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 120 | PHE | 0 | -0.039 | -0.022 | 27.466 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 121 | GLN | 0 | 0.046 | 0.024 | 23.503 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 122 | ASN | 0 | -0.004 | -0.012 | 21.709 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 123 | PRO | 0 | 0.129 | 0.055 | 24.845 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 124 | PHE | 0 | 0.025 | 0.027 | 24.028 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 125 | ARG | 1 | 0.896 | 0.947 | 21.933 | 13.253 | 13.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 126 | ARG | 1 | 0.807 | 0.894 | 28.027 | 10.756 | 10.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 127 | PRO | 0 | 0.046 | 0.022 | 31.856 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 128 | VAL | 0 | 0.035 | 0.034 | 33.456 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 129 | ALA | 0 | 0.043 | 0.031 | 33.311 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 130 | THR | 0 | -0.022 | -0.028 | 30.548 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 131 | THR | 0 | 0.008 | -0.002 | 33.040 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 132 | ILE | 0 | 0.006 | 0.003 | 36.374 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 133 | PHE | 0 | -0.002 | 0.006 | 30.517 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 134 | LEU | 0 | 0.004 | 0.004 | 31.547 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 135 | PHE | 0 | 0.012 | 0.016 | 35.561 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 136 | GLY | 0 | 0.051 | 0.022 | 39.024 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 137 | THR | 0 | -0.046 | -0.022 | 34.302 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 138 | LEU | 0 | 0.006 | 0.002 | 37.510 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 139 | VAL | 0 | 0.014 | 0.004 | 39.462 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 140 | THR | 0 | -0.030 | -0.029 | 39.552 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 141 | ILE | 0 | -0.008 | -0.011 | 36.253 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 142 | TRP | 0 | -0.027 | 0.003 | 40.877 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 143 | LEU | 0 | 0.008 | -0.001 | 44.193 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 144 | GLY | 0 | -0.015 | -0.012 | 43.375 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 145 | ILE | 0 | 0.028 | 0.008 | 41.803 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 146 | GLY | 0 | 0.072 | 0.037 | 45.540 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 147 | ALA | 0 | -0.047 | -0.025 | 47.834 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 148 | THR | 0 | -0.057 | -0.038 | 46.904 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 149 | PHE | 0 | 0.002 | 0.021 | 48.469 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 150 | PRO | 0 | 0.029 | 0.002 | 52.833 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 151 | LEU | 0 | 0.007 | -0.001 | 55.821 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 152 | ASP | -1 | -0.879 | -0.951 | 57.140 | -5.487 | -5.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 153 | LYS | 1 | 0.904 | 0.944 | 55.129 | 5.625 | 5.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 154 | THR | 0 | -0.054 | 0.001 | 52.211 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 155 | LEU | 0 | 0.021 | -0.001 | 51.414 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 156 | THR | 0 | 0.019 | 0.006 | 50.778 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 157 | LEU | 0 | -0.010 | 0.006 | 46.283 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 158 | GLY | 0 | -0.058 | -0.019 | 50.945 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 159 | LEU | 0 | -0.072 | -0.037 | 48.116 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 160 | PHE | -1 | -0.920 | -0.955 | 49.684 | -5.786 | -5.786 | 0.000 | 0.000 | 0.000 | 0.000 |