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: R4RL8
Calculation Name: 1VQO-N-Xray549
Preferred Name:
Target Type:
Ligand Name: puromycin-5'-monophosphate | 6-hydro-1-methyladenosine-5'-monophosphate | pseudouridine-5'-monophosphate | o2'-methylguanosine-5'-monophosphate | 3-methyluridine-5'-monophoshate | o2'-methyluridine 5'-monophosphate | cadmium ion | magnesium ion | strontium ion | chloride ion | potassium ion
Ligand 3-letter code: PPU | 1MA | PSU | OMG | UR3 | OMU | CD | MG | SR | CL | K
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VQO
Chain ID: N
UniProt ID: P60617
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 | 186 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1851427.516426 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1780249.146779 |
| FMO2-HF: Total energy | -71178.369646 |
| FMO2-MP2: Total energy | -71389.218586 |
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(N:1:ALA)
Summations of interaction energy for
fragment #1(N:1: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. |
| 31.582 | 37.049 | 8.221 | -5.669 | -8.018 | -0.066 |
Interaction energy analysis for fragmet #1(N:1: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 | N | 3 | GLY | 0 | 0.079 | 0.050 | 3.363 | 9.792 | 11.877 | -0.005 | -0.937 | -1.144 | -0.003 |
| 4 | N | 4 | PRO | 0 | 0.027 | 0.004 | 3.769 | -12.153 | -11.851 | 0.001 | -0.172 | -0.131 | -0.001 |
| 6 | N | 6 | TYR | 0 | 0.022 | 0.011 | 2.126 | -14.068 | -11.757 | 8.160 | -4.340 | -6.130 | -0.061 |
| 7 | N | 7 | LYS | 1 | 0.956 | 0.971 | 4.041 | 27.134 | 27.320 | -0.001 | -0.040 | -0.144 | 0.000 |
| 8 | N | 8 | VAL | 0 | 0.032 | 0.016 | 2.971 | -1.086 | -0.503 | 0.066 | -0.180 | -0.469 | -0.001 |
| 5 | N | 5 | ARG | 1 | 0.982 | 1.000 | 6.118 | 25.312 | 25.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | N | 9 | PRO | 0 | 0.011 | 0.011 | 5.598 | 5.644 | 5.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | N | 10 | MET | 0 | 0.076 | 0.039 | 9.036 | -1.502 | -1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | N | 11 | ARG | 1 | 0.923 | 0.938 | 11.306 | 19.037 | 19.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | N | 12 | ARG | 1 | 0.992 | 0.997 | 12.324 | 15.505 | 15.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | N | 13 | ARG | 1 | 0.945 | 0.973 | 12.697 | 20.677 | 20.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | N | 14 | ARG | 1 | 0.865 | 0.931 | 7.357 | 32.286 | 32.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | N | 15 | GLU | -1 | -0.786 | -0.892 | 10.955 | -18.261 | -18.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | N | 16 | ALA | 0 | -0.011 | 0.008 | 14.098 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | N | 17 | ARG | 1 | 0.983 | 0.993 | 15.979 | 15.799 | 15.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | N | 18 | THR | 0 | -0.046 | -0.033 | 17.860 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | N | 19 | ASP | -1 | -0.810 | -0.882 | 18.158 | -15.147 | -15.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | N | 20 | TYR | 0 | 0.032 | -0.019 | 16.313 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | N | 21 | HIS | 0 | -0.002 | 0.013 | 19.198 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | N | 22 | GLN | 0 | -0.044 | -0.020 | 22.978 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | N | 23 | ARG | 1 | 0.874 | 0.921 | 22.156 | 13.453 | 13.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | N | 24 | LEU | 0 | -0.016 | -0.009 | 23.800 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | N | 25 | ARG | 1 | 0.921 | 0.948 | 25.087 | 12.248 | 12.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | N | 26 | LEU | 0 | 0.046 | 0.037 | 27.505 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | N | 27 | LEU | 0 | 0.015 | 0.011 | 25.706 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | N | 28 | LYS | 1 | 0.887 | 0.941 | 28.134 | 11.220 | 11.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | N | 29 | SER | 0 | -0.016 | -0.007 | 31.474 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | N | 30 | GLY | 0 | -0.022 | -0.008 | 33.282 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | N | 31 | LYS | 1 | 0.841 | 0.922 | 34.719 | 8.001 | 8.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | N | 32 | PRO | 0 | 0.019 | 0.018 | 33.689 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | N | 33 | ARG | 1 | 0.769 | 0.876 | 26.253 | 11.472 | 11.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | N | 34 | LEU | 0 | 0.112 | 0.062 | 32.574 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | N | 35 | VAL | 0 | -0.085 | -0.044 | 28.145 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | N | 36 | ALA | 0 | 0.063 | 0.054 | 30.780 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | N | 37 | ARG | 1 | 0.721 | 0.832 | 25.133 | 10.940 | 10.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | N | 38 | LYS | 1 | 0.981 | 0.996 | 29.246 | 10.528 | 10.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | N | 39 | SER | 0 | -0.067 | -0.035 | 28.758 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | N | 40 | ASN | 0 | -0.011 | -0.019 | 28.753 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | N | 41 | LYS | 1 | 1.008 | 1.010 | 31.835 | 8.896 | 8.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | N | 42 | HIS | 0 | -0.008 | 0.024 | 32.973 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | N | 43 | VAL | 0 | 0.015 | 0.000 | 33.165 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | N | 44 | ARG | 1 | 0.923 | 0.973 | 28.722 | 10.222 | 10.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | N | 45 | ALA | 0 | 0.021 | 0.031 | 32.843 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | N | 46 | GLN | 0 | -0.046 | -0.033 | 29.164 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | N | 47 | LEU | 0 | 0.066 | 0.049 | 33.389 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | N | 48 | VAL | 0 | -0.063 | -0.035 | 28.725 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | N | 49 | THR | 0 | 0.071 | 0.036 | 32.157 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | N | 50 | LEU | 0 | -0.049 | -0.033 | 26.077 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | N | 51 | GLY | 0 | 0.105 | 0.063 | 28.254 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | N | 52 | PRO | 0 | -0.066 | -0.048 | 27.308 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | N | 53 | ASN | 0 | -0.027 | -0.018 | 24.751 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | N | 54 | GLY | 0 | -0.057 | -0.030 | 23.788 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | N | 55 | ASP | -1 | -0.852 | -0.912 | 24.715 | -12.100 | -12.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | N | 56 | ASP | -1 | -0.849 | -0.921 | 27.030 | -10.424 | -10.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | N | 57 | THR | 0 | -0.086 | -0.055 | 30.395 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | N | 58 | LEU | 0 | 0.015 | 0.008 | 32.571 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | N | 59 | ALA | 0 | 0.102 | 0.078 | 36.131 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | N | 60 | SER | 0 | -0.113 | -0.073 | 34.616 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | N | 61 | ALA | 0 | 0.124 | 0.091 | 36.352 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | N | 62 | HIS | 0 | -0.108 | -0.071 | 32.626 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | N | 63 | SER | 0 | 0.070 | 0.040 | 36.390 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | N | 64 | SER | 0 | -0.072 | -0.045 | 36.860 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | N | 65 | ASP | -1 | -0.709 | -0.856 | 38.390 | -8.051 | -8.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | N | 66 | LEU | 0 | 0.009 | 0.010 | 41.068 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | N | 67 | ALA | 0 | -0.017 | -0.015 | 42.928 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | N | 68 | GLU | -1 | -1.006 | -0.996 | 43.571 | -7.081 | -7.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | N | 69 | TYR | 0 | -0.021 | -0.031 | 44.220 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | N | 70 | GLY | 0 | -0.001 | 0.015 | 48.382 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | N | 71 | TRP | 0 | -0.062 | -0.045 | 43.366 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | N | 72 | GLU | -1 | -0.949 | -0.974 | 46.472 | -6.306 | -6.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | N | 73 | ALA | 0 | 0.030 | 0.041 | 46.104 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | N | 74 | PRO | 0 | -0.037 | -0.014 | 41.335 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | N | 75 | THR | 0 | 0.027 | -0.001 | 37.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | N | 76 | GLY | 0 | -0.045 | -0.011 | 36.675 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | N | 77 | ASN | 0 | 0.026 | 0.014 | 37.509 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | N | 78 | MET | 0 | -0.015 | -0.017 | 39.799 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | N | 79 | PRO | 0 | 0.099 | 0.065 | 41.363 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | N | 80 | SER | 0 | 0.043 | 0.015 | 38.874 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | N | 81 | ALA | 0 | -0.094 | -0.052 | 37.762 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | N | 82 | TYR | 0 | -0.008 | -0.042 | 39.023 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | N | 83 | LEU | 0 | 0.049 | 0.035 | 41.928 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | N | 84 | THR | 0 | -0.037 | -0.031 | 36.793 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | N | 85 | GLY | 0 | -0.059 | -0.047 | 38.736 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | N | 86 | LEU | 0 | 0.014 | 0.027 | 39.636 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | N | 87 | LEU | 0 | 0.045 | 0.039 | 41.650 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | N | 88 | ALA | 0 | -0.074 | -0.048 | 37.833 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | N | 89 | GLY | 0 | -0.005 | -0.014 | 39.860 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | N | 90 | LEU | 0 | 0.056 | 0.028 | 41.863 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | N | 91 | ARG | 1 | 0.818 | 0.882 | 39.851 | 7.621 | 7.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | N | 92 | ALA | 0 | -0.093 | -0.060 | 39.961 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | N | 93 | GLN | 0 | 0.023 | 0.018 | 41.537 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | N | 94 | GLU | -1 | -0.911 | -0.940 | 44.901 | -6.569 | -6.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | N | 95 | ALA | 0 | -0.107 | -0.049 | 40.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | N | 96 | GLY | 0 | -0.023 | -0.009 | 42.307 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | N | 97 | VAL | 0 | -0.135 | -0.074 | 38.705 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | N | 98 | GLU | -1 | -0.843 | -0.912 | 41.777 | -6.805 | -6.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | N | 99 | GLU | -1 | -0.820 | -0.896 | 40.242 | -7.758 | -7.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | N | 100 | ALA | 0 | -0.045 | -0.031 | 36.510 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | N | 101 | VAL | 0 | -0.019 | -0.020 | 33.812 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | N | 102 | LEU | 0 | 0.013 | 0.026 | 33.224 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | N | 103 | ASP | -1 | -0.820 | -0.918 | 27.369 | -11.944 | -11.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | N | 104 | ILE | 0 | 0.098 | 0.060 | 28.803 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | N | 105 | GLY | 0 | -0.049 | -0.021 | 25.304 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | N | 106 | LEU | 0 | -0.089 | -0.052 | 19.777 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | N | 107 | ASN | 0 | -0.009 | -0.005 | 24.406 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | N | 108 | SER | 0 | 0.030 | 0.009 | 27.914 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | N | 109 | PRO | 0 | 0.001 | -0.001 | 29.747 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | N | 110 | THR | 0 | -0.008 | 0.000 | 32.885 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | N | 111 | PRO | 0 | 0.050 | 0.030 | 35.161 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | N | 112 | GLY | 0 | 0.042 | 0.031 | 38.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | N | 113 | SER | 0 | -0.065 | -0.045 | 35.235 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | N | 114 | LYS | 1 | 0.931 | 0.937 | 34.520 | 8.758 | 8.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | N | 115 | VAL | 0 | -0.068 | -0.036 | 31.453 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | N | 116 | PHE | 0 | -0.030 | -0.015 | 34.829 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | N | 117 | ALA | 0 | 0.084 | 0.053 | 38.025 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | N | 118 | ILE | 0 | -0.029 | -0.013 | 34.467 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | N | 119 | GLN | 0 | -0.034 | -0.030 | 37.524 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | N | 120 | GLU | -1 | -0.855 | -0.932 | 39.145 | -6.954 | -6.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | N | 121 | GLY | 0 | 0.058 | 0.027 | 42.057 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | N | 122 | ALA | 0 | -0.028 | -0.026 | 39.697 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | N | 123 | ILE | 0 | -0.049 | -0.031 | 41.811 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | N | 124 | ASP | -1 | -0.774 | -0.856 | 44.213 | -6.512 | -6.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | N | 125 | ALA | 0 | -0.042 | -0.002 | 44.469 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | N | 126 | GLY | 0 | -0.018 | -0.005 | 46.484 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | N | 127 | LEU | 0 | -0.033 | 0.003 | 39.951 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | N | 128 | ASP | -1 | -0.881 | -0.946 | 43.809 | -6.998 | -6.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | N | 129 | ILE | 0 | -0.030 | -0.031 | 38.230 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | N | 130 | PRO | 0 | -0.090 | -0.041 | 38.717 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | N | 131 | HIS | 1 | 0.817 | 0.900 | 38.871 | 7.034 | 7.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | N | 132 | ASN | 0 | -0.036 | -0.034 | 40.757 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | N | 133 | ASP | -1 | -0.770 | -0.879 | 42.386 | -6.978 | -6.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | N | 134 | ASP | -1 | -0.922 | -0.947 | 43.683 | -7.207 | -7.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | N | 135 | VAL | 0 | -0.049 | -0.028 | 38.047 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | N | 136 | LEU | 0 | -0.005 | -0.004 | 40.425 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | N | 137 | ALA | 0 | -0.031 | -0.013 | 42.498 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | N | 138 | ASP | -1 | -0.848 | -0.925 | 43.987 | -6.468 | -6.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | N | 139 | TRP | 0 | 0.077 | 0.024 | 46.907 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | N | 140 | GLN | 0 | 0.050 | 0.043 | 49.249 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | N | 141 | ARG | 1 | 0.921 | 0.983 | 40.817 | 7.258 | 7.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | N | 142 | THR | 0 | -0.096 | -0.057 | 43.880 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | N | 143 | ARG | 1 | 0.811 | 0.876 | 45.529 | 5.899 | 5.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | N | 144 | GLY | 0 | -0.039 | -0.021 | 45.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | N | 145 | ALA | 0 | 0.042 | 0.025 | 46.812 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | N | 146 | HIS | 0 | -0.013 | -0.017 | 43.000 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | N | 147 | ILE | 0 | -0.127 | -0.045 | 43.764 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | N | 148 | ALA | 0 | 0.129 | 0.072 | 47.215 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | N | 149 | GLU | -1 | -0.968 | -0.992 | 50.199 | -6.089 | -6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | N | 150 | TYR | 0 | -0.117 | -0.056 | 44.295 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | N | 151 | ASP | -1 | -0.774 | -0.899 | 49.162 | -6.115 | -6.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | N | 152 | GLU | -1 | -0.915 | -0.960 | 50.920 | -5.484 | -5.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | N | 153 | GLN | 0 | -0.199 | -0.097 | 49.862 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | N | 154 | LEU | 0 | -0.008 | 0.011 | 52.141 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | N | 155 | GLU | -1 | -1.018 | -0.994 | 52.394 | -5.914 | -5.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | N | 156 | GLU | -1 | -1.017 | -1.026 | 49.952 | -6.233 | -6.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | N | 157 | PRO | 0 | -0.016 | -0.011 | 50.544 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | N | 158 | LEU | 0 | -0.013 | 0.012 | 44.718 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | N | 159 | TYR | 0 | -0.120 | -0.081 | 44.266 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | N | 160 | SER | 0 | -0.054 | -0.029 | 44.872 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | N | 161 | GLY | 0 | -0.056 | -0.035 | 46.193 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | N | 162 | ASP | -1 | -0.936 | -0.975 | 48.009 | -5.937 | -5.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | N | 163 | PHE | 0 | -0.002 | 0.003 | 48.757 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | N | 164 | ASP | -1 | -0.798 | -0.927 | 50.648 | -6.092 | -6.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | N | 165 | ALA | 0 | -0.030 | -0.014 | 51.693 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | N | 166 | ALA | 0 | 0.017 | 0.015 | 51.964 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | N | 167 | ASP | -1 | -0.853 | -0.935 | 48.553 | -6.548 | -6.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | N | 168 | LEU | 0 | 0.007 | 0.013 | 51.171 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | N | 169 | PRO | 0 | -0.047 | -0.025 | 50.263 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | N | 170 | GLU | -1 | -0.824 | -0.912 | 51.334 | -5.847 | -5.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | N | 171 | HIS | 0 | -0.002 | 0.001 | 49.327 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | N | 172 | PHE | 0 | -0.046 | -0.021 | 45.454 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | N | 173 | ASP | -1 | -0.831 | -0.914 | 49.662 | -6.003 | -6.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | N | 174 | GLU | -1 | -0.877 | -0.923 | 52.773 | -5.797 | -5.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | N | 175 | LEU | 0 | 0.002 | 0.020 | 46.348 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | N | 176 | ARG | 1 | 0.855 | 0.907 | 49.179 | 6.300 | 6.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | N | 177 | GLU | -1 | -0.962 | -0.979 | 50.103 | -5.693 | -5.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | N | 178 | THR | 0 | -0.056 | -0.049 | 51.124 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | N | 179 | LEU | 0 | -0.066 | -0.037 | 45.583 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | N | 180 | LEU | 0 | -0.050 | -0.040 | 49.545 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | N | 181 | ASP | -1 | -0.884 | -0.929 | 51.812 | -5.629 | -5.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | N | 182 | GLY | 0 | -0.047 | -0.017 | 52.846 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | N | 183 | ASP | -1 | -0.992 | -1.000 | 53.784 | -5.599 | -5.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | N | 184 | ILE | 0 | -0.081 | -0.026 | 47.664 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | N | 185 | GLU | -1 | -0.957 | -0.979 | 49.428 | -6.231 | -6.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | N | 186 | LEU | -1 | -0.870 | -0.905 | 44.443 | -7.380 | -7.380 | 0.000 | 0.000 | 0.000 | 0.000 |