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: RM348
Calculation Name: 1COT-A-Xray547
Preferred Name:
Target Type:
Ligand Name: heme c
Ligand 3-letter code: HEC
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1COT
Chain ID: A
UniProt ID: P00096
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 121 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -960102.529615 |
|---|---|
| FMO2-HF: Nuclear repulsion | 913244.702893 |
| FMO2-HF: Total energy | -46857.826721 |
| FMO2-MP2: Total energy | -46991.890593 |
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:2:ASP)
Summations of interaction energy for
fragment #1(A:2:ASP)
| 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. |
| -13.627 | -11.603 | -0.027 | -0.823 | -1.174 | 0 |
Interaction energy analysis for fragmet #1(A:2:ASP)
| 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 | 4 | ASP | -1 | -0.803 | -0.879 | 3.828 | 11.262 | 13.236 | -0.026 | -0.784 | -1.164 | 0.000 |
| 108 | A | 109 | ALA | 0 | 0.041 | 0.013 | 4.196 | 0.145 | 0.195 | -0.001 | -0.039 | -0.010 | 0.000 |
| 4 | A | 5 | ALA | 0 | 0.104 | 0.048 | 6.310 | -2.141 | -2.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ALA | 0 | 0.042 | 0.025 | 9.373 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LYS | 1 | 0.758 | 0.855 | 6.593 | -10.462 | -10.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | GLY | 0 | 0.022 | 0.003 | 10.364 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | GLU | -1 | -0.883 | -0.936 | 11.735 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | LYS | 1 | 0.876 | 0.935 | 13.845 | -2.780 | -2.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | -1 | -0.811 | -0.882 | 12.278 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | PHE | 0 | 0.076 | 0.031 | 15.352 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ASN | 0 | -0.059 | -0.035 | 17.036 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | LYS | 1 | 0.813 | 0.895 | 16.610 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | CYS | 0 | 0.012 | 0.022 | 16.261 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | LYS | 1 | 0.943 | 0.980 | 19.810 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ALA | 0 | -0.004 | 0.003 | 22.417 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | CYS | 0 | -0.068 | -0.040 | 23.351 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | HIS | 0 | -0.046 | -0.022 | 20.948 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | MET | 0 | 0.001 | 0.003 | 23.005 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ILE | 0 | 0.006 | 0.011 | 17.033 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | GLN | 0 | -0.048 | -0.042 | 21.284 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ALA | 0 | 0.069 | 0.049 | 23.375 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | PRO | 0 | 0.004 | -0.018 | 23.718 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ASP | -1 | -0.828 | -0.877 | 26.839 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | GLY | 0 | -0.021 | -0.001 | 28.351 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | THR | 0 | -0.082 | -0.068 | 25.461 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ASP | -1 | -0.869 | -0.927 | 25.604 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ILE | 0 | -0.007 | 0.008 | 19.554 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ILE | 0 | -0.041 | -0.024 | 18.887 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | LYS | 1 | 0.884 | 0.936 | 22.231 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLY | 0 | 0.002 | -0.013 | 24.700 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLY | 0 | -0.042 | -0.005 | 25.657 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | LYS | 1 | 0.953 | 0.966 | 26.231 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.028 | -0.008 | 26.888 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLY | 0 | -0.018 | -0.014 | 23.973 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | PRO | 0 | -0.053 | -0.016 | 22.283 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ASN | 0 | 0.042 | 0.016 | 22.505 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LEU | 0 | -0.034 | -0.020 | 17.161 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | TYR | 0 | 0.053 | 0.026 | 17.519 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLY | 0 | 0.008 | -0.002 | 17.615 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | VAL | 0 | -0.040 | -0.014 | 14.786 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | -0.010 | -0.015 | 10.877 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | GLY | 0 | 0.064 | 0.037 | 13.917 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ARG | 1 | 0.809 | 0.910 | 16.057 | 1.601 | 1.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | LYS | 1 | 0.894 | 0.960 | 18.632 | 1.211 | 1.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | ILE | 0 | 0.002 | 0.014 | 18.044 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ALA | 0 | -0.057 | -0.044 | 21.437 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | SER | 0 | -0.017 | -0.024 | 22.612 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | GLU | -1 | -0.854 | -0.923 | 24.364 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | GLU | -1 | -0.878 | -0.942 | 26.158 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLY | 0 | -0.009 | -0.005 | 29.813 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | PHE | 0 | -0.043 | -0.018 | 26.875 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | LYS | 1 | 0.941 | 0.977 | 29.614 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | TYR | 0 | 0.083 | 0.049 | 23.217 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | GLY | 0 | -0.035 | -0.017 | 27.608 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | GLU | -1 | -0.872 | -0.951 | 28.437 | -0.843 | -0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | GLY | 0 | 0.007 | 0.014 | 27.565 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ILE | 0 | -0.005 | -0.007 | 21.072 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | LEU | 0 | -0.005 | -0.001 | 25.186 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | GLU | -1 | -0.796 | -0.893 | 27.906 | -1.072 | -1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | VAL | 0 | -0.037 | -0.009 | 21.496 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ALA | 0 | -0.001 | 0.001 | 24.386 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLU | -1 | -0.974 | -0.981 | 25.288 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | LYS | 1 | 0.825 | 0.883 | 26.931 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ASN | 0 | -0.059 | -0.022 | 22.827 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | PRO | 0 | -0.024 | -0.011 | 24.142 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ASP | -1 | -0.919 | -0.974 | 23.128 | -1.693 | -1.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LEU | 0 | -0.009 | 0.015 | 17.492 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | THR | 0 | -0.020 | -0.018 | 17.281 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | TRP | 0 | -0.018 | -0.011 | 14.345 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | THR | 0 | 0.038 | 0.010 | 11.108 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | GLU | -1 | -0.868 | -0.960 | 6.494 | -10.232 | -10.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | ALA | 0 | -0.026 | -0.012 | 8.564 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ASP | -1 | -0.806 | -0.884 | 9.285 | -3.633 | -3.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | LEU | 0 | -0.007 | 0.001 | 10.907 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | ILE | 0 | -0.005 | -0.007 | 5.846 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLU | -1 | -0.836 | -0.893 | 10.392 | -2.695 | -2.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | TYR | 0 | 0.015 | 0.002 | 13.133 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | VAL | 0 | -0.033 | -0.032 | 12.610 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | THR | 0 | -0.044 | -0.013 | 12.755 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ASP | -1 | -0.873 | -0.974 | 15.151 | -0.987 | -0.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | PRO | 0 | 0.040 | 0.036 | 18.777 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | LYS | 1 | 0.796 | 0.910 | 20.483 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | PRO | 0 | -0.021 | -0.017 | 19.879 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | TRP | 0 | 0.060 | 0.034 | 15.854 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | LEU | 0 | 0.023 | 0.002 | 20.053 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | VAL | 0 | -0.057 | -0.002 | 23.253 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | LYS | 1 | 0.815 | 0.889 | 16.658 | 3.072 | 3.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | MET | 0 | -0.007 | 0.005 | 19.973 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | THR | 0 | -0.037 | -0.036 | 23.054 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ASP | -1 | -0.903 | -0.939 | 26.602 | -1.191 | -1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | ASP | -1 | -0.838 | -0.909 | 28.508 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | LYS | 1 | 0.950 | 0.963 | 28.851 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLY | 0 | -0.046 | -0.036 | 30.124 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ALA | 0 | 0.019 | 0.032 | 27.244 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | LYS | 1 | 0.933 | 0.958 | 28.108 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | THR | 0 | 0.060 | 0.025 | 23.756 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | LYS | 1 | 0.854 | 0.902 | 25.914 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | MET | 0 | -0.021 | 0.020 | 18.008 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | THR | 0 | 0.036 | 0.005 | 23.525 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | PHE | 0 | -0.014 | -0.010 | 18.236 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LYS | 1 | 0.910 | 0.963 | 18.748 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | MET | 0 | -0.064 | -0.012 | 13.044 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | GLY | 0 | 0.031 | 0.008 | 14.113 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | LYS | 1 | 0.921 | 0.963 | 11.832 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ASN | 0 | -0.027 | -0.038 | 9.342 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | GLN | 0 | 0.073 | 0.028 | 9.146 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ASP | -1 | -0.846 | -0.913 | 6.279 | 3.218 | 3.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | VAL | 0 | -0.019 | -0.026 | 7.988 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | VAL | 0 | -0.043 | -0.004 | 7.820 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ALA | 0 | 0.087 | 0.054 | 5.774 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | PHE | 0 | -0.042 | -0.027 | 7.689 | 1.181 | 1.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | LEU | 0 | -0.017 | -0.001 | 11.193 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ALA | 0 | 0.033 | 0.030 | 9.011 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | GLN | 0 | -0.041 | -0.019 | 10.999 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ASN | 0 | -0.079 | -0.046 | 12.547 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | SER | 0 | -0.022 | -0.034 | 13.799 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | PRO | 0 | -0.024 | -0.006 | 15.032 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ASP | -1 | -0.950 | -0.972 | 16.852 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ALA | -1 | -0.977 | -0.970 | 14.246 | -2.214 | -2.214 | 0.000 | 0.000 | 0.000 | 0.000 |