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: JK879
Calculation Name: 2FD6-U-Xray549
Preferred Name: Urokinase plasminogen activator surface receptor
Target Type: SINGLE PROTEIN
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | 2-acetamido-2-deoxy-alpha-d-glucopyranose | alpha-l-fucopyranose | tetraethylene glycol | triethylene glycol | 1,2-ethanediol | 2-ethoxyethanol
Ligand 3-letter code: NAG | NDG | FUC | PG4 | PGE | EDO | ETX
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2FD6
Chain ID: U
ChEMBL ID: CHEMBL4883
UniProt ID: Q03405
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 | 262 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3675465.341506 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3559619.528121 |
| FMO2-HF: Total energy | -115845.813385 |
| FMO2-MP2: Total energy | -116155.498977 |
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(U:1:SER)
Summations of interaction energy for
fragment #1(U:1:SER)
| 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. |
| -66.04 | -64.514 | -0.018 | -0.567 | -0.942 | 0 |
Interaction energy analysis for fragmet #1(U:1:SER)
| 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 | U | 2 | ARG | 1 | 0.901 | 0.916 | 3.833 | 38.836 | 40.261 | -0.017 | -0.565 | -0.844 | 0.000 |
| 18 | U | 18 | ALA | 0 | 0.035 | 0.026 | 5.175 | -5.831 | -5.730 | -0.001 | -0.002 | -0.098 | 0.000 |
| 4 | U | 3 | CYS | 0 | -0.019 | 0.006 | 6.425 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | U | 4 | MET | 0 | -0.035 | 0.002 | 10.066 | 1.311 | 1.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | U | 5 | GLN | 0 | -0.006 | 0.004 | 13.509 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | U | 6 | CYS | 0 | -0.081 | -0.038 | 15.043 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | U | 7 | LYS | 1 | 0.927 | 0.947 | 18.733 | 13.837 | 13.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | U | 8 | THR | 0 | 0.042 | 0.014 | 21.794 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | U | 9 | ASN | 0 | -0.015 | -0.007 | 24.675 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | U | 10 | GLY | 0 | 0.019 | 0.013 | 23.706 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | U | 11 | ASP | -1 | -0.904 | -0.925 | 21.630 | -14.275 | -14.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | U | 13 | ARG | 1 | 0.955 | 0.983 | 13.884 | 19.910 | 19.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | U | 14 | VAL | 0 | 0.008 | 0.002 | 9.614 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | U | 15 | GLU | -1 | -0.834 | -0.927 | 9.599 | -23.941 | -23.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | U | 16 | GLU | -1 | -0.890 | -0.963 | 5.915 | -44.941 | -44.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | U | 17 | CYS | 0 | -0.077 | -0.018 | 5.251 | 2.664 | 2.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | U | 19 | LEU | 0 | -0.010 | -0.022 | 5.425 | -3.646 | -3.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | U | 20 | GLY | 0 | 0.012 | 0.008 | 6.921 | 3.935 | 3.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | U | 21 | GLN | 0 | -0.056 | -0.030 | 7.205 | 2.027 | 2.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | U | 22 | ASP | -1 | -0.872 | -0.948 | 5.439 | -38.385 | -38.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | U | 23 | LEU | 0 | -0.024 | -0.012 | 6.452 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | U | 25 | ARG | 1 | 0.811 | 0.861 | 11.407 | 18.944 | 18.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | U | 26 | THR | -1 | -0.637 | -0.747 | 15.132 | -17.890 | -17.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | U | 27 | THR | 0 | -0.056 | -0.036 | 18.421 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | U | 28 | ILE | 0 | -0.067 | -0.034 | 21.345 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | U | 29 | VAL | 0 | 0.024 | 0.010 | 24.840 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | U | 30 | ARG | 1 | 0.802 | 0.906 | 28.361 | 10.722 | 10.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | U | 31 | LEU | 0 | 0.009 | 0.006 | 31.842 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | U | 32 | TRP | 0 | -0.013 | -0.020 | 35.030 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | U | 33 | GLU | -1 | -0.850 | -0.919 | 37.846 | -7.552 | -7.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | U | 34 | GLU | -1 | -0.970 | -0.983 | 41.241 | -7.245 | -7.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | U | 35 | GLY | 0 | -0.013 | 0.008 | 42.258 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | U | 36 | GLU | -1 | -0.955 | -0.994 | 39.018 | -7.754 | -7.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | U | 37 | GLU | -1 | -0.910 | -0.935 | 36.825 | -8.678 | -8.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | U | 38 | LEU | 0 | 0.020 | 0.009 | 31.696 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | U | 39 | GLU | 0 | -0.033 | -0.047 | 28.222 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | U | 40 | LEU | 0 | 0.013 | 0.025 | 27.033 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | U | 41 | VAL | 0 | 0.005 | -0.013 | 21.858 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | U | 42 | GLU | -1 | -0.844 | -0.899 | 19.793 | -14.811 | -14.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | U | 43 | LYS | 1 | 0.686 | 0.820 | 16.053 | 16.816 | 16.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | U | 44 | SER | 0 | 0.041 | 0.012 | 13.741 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | U | 46 | THR | 0 | -0.024 | -0.008 | 10.313 | 3.086 | 3.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | U | 47 | HIS | 0 | 0.053 | 0.025 | 10.201 | -3.806 | -3.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | U | 48 | SER | 0 | 0.046 | 0.028 | 10.451 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | U | 49 | GLU | -1 | -0.870 | -0.919 | 11.633 | -16.325 | -16.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | U | 50 | LYS | 1 | 0.804 | 0.910 | 14.418 | 18.077 | 18.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | U | 51 | THR | 0 | 0.031 | 0.013 | 15.895 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | U | 52 | ASN | 0 | 0.020 | 0.011 | 18.449 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | U | 53 | ARG | 1 | 0.792 | 0.891 | 19.923 | 15.371 | 15.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | U | 54 | THR | 0 | 0.014 | 0.005 | 23.782 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | U | 55 | LEU | 0 | 0.012 | 0.007 | 27.076 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | U | 56 | SER | 0 | -0.036 | -0.017 | 30.087 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | U | 57 | TYR | 0 | 0.061 | 0.011 | 32.301 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | U | 58 | ARG | 1 | 0.829 | 0.895 | 36.293 | 7.496 | 7.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | U | 59 | THR | 0 | -0.068 | -0.054 | 38.490 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | U | 60 | GLY | 0 | 0.063 | 0.030 | 41.295 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | U | 61 | LEU | 0 | -0.022 | -0.020 | 44.732 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | U | 62 | LYS | 1 | 0.995 | 1.028 | 37.438 | 8.311 | 8.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | U | 63 | ILE | 0 | -0.021 | -0.012 | 36.223 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | U | 64 | THR | 0 | -0.003 | -0.006 | 32.255 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | U | 65 | SER | 0 | -0.045 | -0.014 | 31.168 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | U | 66 | LEU | 0 | 0.025 | 0.024 | 27.173 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | U | 67 | THR | 0 | 0.004 | -0.017 | 24.287 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | U | 68 | GLU | -1 | -0.848 | -0.901 | 19.105 | -16.247 | -16.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | U | 69 | VAL | 0 | -0.033 | -0.019 | 19.067 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | U | 70 | VAL | 0 | 0.041 | 0.009 | 13.723 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | U | 71 | CYS | 0 | -0.136 | -0.043 | 11.199 | 2.917 | 2.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | U | 72 | GLY | 0 | 0.082 | 0.047 | 9.353 | -1.231 | -1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | U | 73 | LEU | 0 | -0.024 | -0.028 | 8.900 | -1.807 | -1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | U | 74 | ASP | -1 | -0.754 | -0.854 | 6.197 | -39.591 | -39.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | U | 75 | LEU | 0 | -0.027 | -0.014 | 8.295 | 3.870 | 3.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | U | 77 | ASN | 0 | 0.033 | -0.002 | 13.014 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | U | 78 | GLN | 0 | -0.007 | -0.004 | 14.948 | 1.862 | 1.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | U | 79 | GLY | 0 | 0.059 | 0.020 | 17.379 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | U | 80 | ASN | 0 | -0.027 | -0.011 | 18.784 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | U | 81 | SER | 0 | 0.012 | -0.049 | 19.037 | 1.070 | 1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | U | 82 | GLY | 0 | 0.028 | 0.010 | 21.276 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | U | 83 | ARG | 1 | 0.860 | 0.929 | 22.628 | 13.874 | 13.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | U | 84 | ALA | 0 | -0.003 | 0.000 | 23.189 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | U | 85 | VAL | 0 | 0.074 | 0.041 | 23.971 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | U | 86 | THR | 0 | -0.047 | -0.021 | 26.599 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | U | 87 | TYR | 0 | -0.019 | 0.004 | 28.639 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | U | 88 | SER | 0 | 0.031 | -0.004 | 30.203 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | U | 89 | ARG | 1 | 0.822 | 0.902 | 27.437 | 11.162 | 11.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | U | 90 | SER | 0 | 0.020 | 0.017 | 34.357 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | U | 91 | ARG | 1 | 0.907 | 0.941 | 37.241 | 7.943 | 7.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | U | 92 | TYR | 0 | -0.002 | 0.012 | 37.207 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | U | 93 | LEU | 0 | 0.018 | 0.014 | 37.085 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | U | 94 | GLU | -1 | -0.803 | -0.854 | 40.051 | -7.081 | -7.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | U | 95 | CYS | 0 | -0.013 | -0.002 | 34.230 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | U | 96 | ILE | 0 | 0.019 | 0.008 | 40.603 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | U | 97 | SER | 0 | -0.039 | -0.044 | 38.481 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | U | 98 | CYS | 0 | -0.035 | -0.012 | 39.573 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | U | 99 | GLY | 0 | 0.079 | 0.034 | 38.379 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | U | 100 | SER | 0 | -0.005 | -0.035 | 38.223 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | U | 101 | SER | 0 | -0.076 | -0.018 | 37.740 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | U | 102 | ASP | -1 | -0.825 | -0.897 | 39.687 | -7.374 | -7.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | U | 103 | MET | 0 | -0.084 | -0.048 | 42.574 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | U | 104 | SER | 0 | -0.035 | -0.008 | 42.563 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | U | 106 | GLU | -1 | -0.694 | -0.847 | 41.681 | -7.538 | -7.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | U | 107 | ARG | 1 | 0.854 | 0.934 | 45.647 | 6.814 | 6.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | U | 108 | GLY | 0 | 0.024 | 0.021 | 47.364 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | U | 109 | ARG | 1 | 0.897 | 0.964 | 47.228 | 6.488 | 6.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | U | 110 | HIS | 0 | -0.038 | -0.018 | 44.354 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | U | 111 | GLN | 0 | -0.039 | -0.023 | 43.921 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | U | 112 | SER | 0 | -0.044 | -0.057 | 43.726 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | U | 113 | LEU | 0 | 0.002 | -0.001 | 37.371 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | U | 114 | GLN | 0 | -0.012 | -0.005 | 40.387 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | U | 115 | CYS | 0 | -0.053 | 0.006 | 34.467 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | U | 116 | ARG | 1 | 0.952 | 0.962 | 34.873 | 8.549 | 8.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | U | 117 | SER | 0 | 0.064 | 0.048 | 31.275 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | U | 118 | PRO | 0 | -0.051 | -0.010 | 33.167 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | U | 119 | GLU | -1 | -0.827 | -0.915 | 28.718 | -10.515 | -10.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | U | 120 | GLU | -1 | -0.933 | -0.970 | 30.897 | -10.098 | -10.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | U | 121 | GLN | 0 | -0.024 | -0.028 | 31.138 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | U | 123 | LEU | 0 | -0.002 | -0.011 | 30.788 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | U | 124 | ASP | -1 | -0.837 | -0.919 | 34.949 | -7.853 | -7.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | U | 125 | VAL | 0 | -0.038 | -0.004 | 31.189 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | U | 126 | VAL | 0 | -0.006 | 0.003 | 34.524 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | U | 127 | THR | 0 | -0.062 | -0.047 | 31.458 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | U | 128 | HIS | 0 | -0.011 | -0.003 | 34.303 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | U | 129 | TRP | 0 | 0.004 | 0.003 | 28.105 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | U | 130 | ILE | 0 | -0.026 | 0.004 | 34.080 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | U | 131 | GLN | 0 | 0.027 | 0.019 | 27.563 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | U | 132 | GLU | -1 | -0.765 | -0.869 | 28.440 | -10.551 | -10.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | U | 133 | GLY | 0 | -0.009 | 0.001 | 30.598 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | U | 134 | GLU | -1 | -0.928 | -0.970 | 27.323 | -10.526 | -10.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | U | 135 | GLU | -1 | -0.785 | -0.893 | 24.130 | -13.541 | -13.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | U | 136 | GLY | 0 | -0.005 | -0.002 | 22.787 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | U | 137 | ARG | 1 | 0.768 | 0.876 | 21.377 | 13.667 | 13.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | U | 138 | PRO | 0 | 0.035 | 0.041 | 24.571 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | U | 139 | LYS | 1 | 0.823 | 0.895 | 26.798 | 10.939 | 10.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | U | 140 | ASP | -1 | -0.828 | -0.917 | 29.897 | -10.000 | -10.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | U | 141 | ASP | -1 | -0.832 | -0.911 | 32.857 | -8.422 | -8.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | U | 142 | ARG | 1 | 0.805 | 0.892 | 32.988 | 9.039 | 9.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | U | 143 | HIS | 1 | 0.763 | 0.873 | 36.313 | 7.971 | 7.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | U | 144 | LEU | 0 | 0.033 | 0.025 | 32.326 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | U | 145 | ARG | 1 | 0.783 | 0.880 | 35.929 | 7.526 | 7.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | U | 146 | GLY | 0 | 0.056 | 0.031 | 36.328 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | U | 148 | GLY | 0 | 0.065 | 0.023 | 30.614 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | U | 149 | TYR | 0 | 0.007 | -0.013 | 25.806 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | U | 150 | LEU | 0 | 0.070 | 0.028 | 25.763 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | U | 151 | PRO | 0 | -0.008 | -0.004 | 22.377 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | U | 152 | GLY | 0 | 0.033 | 0.002 | 24.422 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | U | 153 | CYS | 0 | -0.136 | -0.038 | 27.159 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | U | 154 | PRO | 0 | 0.007 | -0.002 | 28.897 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | U | 155 | GLY | 0 | 0.028 | 0.037 | 32.002 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | U | 156 | SER | 0 | -0.021 | -0.020 | 34.100 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | U | 157 | ASN | 0 | -0.042 | -0.016 | 29.879 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | U | 158 | GLY | 0 | 0.077 | 0.037 | 33.499 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | U | 159 | PHE | 0 | 0.031 | -0.007 | 32.140 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | U | 160 | HIS | 0 | 0.050 | 0.007 | 34.172 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | U | 161 | ASN | 0 | 0.049 | 0.019 | 33.421 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | U | 162 | ASN | 0 | 0.008 | 0.014 | 36.028 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | U | 163 | ASP | -1 | -0.880 | -0.935 | 34.466 | -9.032 | -9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | U | 164 | THR | 0 | 0.000 | -0.014 | 32.016 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | U | 165 | PHE | 0 | -0.023 | -0.019 | 35.301 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | U | 166 | HIS | 0 | 0.012 | 0.006 | 29.585 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | U | 167 | PHE | 0 | 0.003 | -0.015 | 33.610 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | U | 168 | LEU | 0 | 0.012 | 0.020 | 29.075 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | U | 169 | LYS | 1 | 0.910 | 0.954 | 33.251 | 7.840 | 7.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | U | 171 | CYS | 0 | -0.040 | 0.024 | 34.351 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | U | 172 | ASN | 0 | 0.060 | 0.024 | 35.791 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | U | 173 | THR | 0 | 0.012 | 0.000 | 37.623 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | U | 174 | THR | 0 | 0.034 | -0.004 | 41.436 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | U | 175 | LYS | 1 | 0.853 | 0.930 | 42.791 | 6.968 | 6.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | U | 177 | ASN | 0 | -0.069 | -0.062 | 38.183 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | U | 178 | GLU | -1 | -0.898 | -0.944 | 40.831 | -6.819 | -6.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | U | 179 | GLY | 0 | 0.003 | 0.012 | 44.364 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | U | 180 | PRO | 0 | -0.002 | -0.010 | 46.076 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | U | 181 | ILE | 0 | 0.028 | 0.027 | 42.698 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | U | 182 | LEU | 0 | -0.026 | -0.007 | 39.346 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | U | 183 | GLU | -1 | -0.715 | -0.849 | 41.215 | -7.716 | -7.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | U | 184 | LEU | 0 | 0.002 | 0.003 | 39.908 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | U | 185 | GLU | -1 | -0.878 | -0.959 | 42.554 | -7.189 | -7.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | U | 186 | ASN | 0 | -0.035 | -0.021 | 45.911 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | U | 187 | LEU | 0 | -0.044 | -0.003 | 41.082 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | U | 188 | PRO | 0 | 0.017 | 0.018 | 45.522 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | U | 189 | GLN | 0 | 0.044 | 0.006 | 46.352 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | U | 190 | ASN | 0 | -0.040 | -0.041 | 42.601 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | U | 191 | GLY | 0 | 0.005 | 0.009 | 47.081 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | U | 192 | ARG | 1 | 0.820 | 0.920 | 41.169 | 7.437 | 7.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | U | 193 | GLN | 0 | -0.013 | -0.009 | 43.534 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | U | 194 | CYS | 0 | -0.046 | -0.028 | 36.725 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | U | 195 | TYR | 0 | 0.010 | 0.009 | 37.902 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | U | 196 | SER | 0 | 0.034 | 0.007 | 36.394 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | U | 197 | CYS | 0 | -0.155 | -0.067 | 31.362 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | U | 198 | LYS | 1 | 0.872 | 0.930 | 30.489 | 9.592 | 9.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | U | 199 | GLY | 0 | 0.049 | 0.037 | 28.886 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | U | 200 | ASN | 0 | 0.003 | -0.014 | 25.719 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | U | 201 | SER | 0 | -0.022 | -0.024 | 28.300 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | U | 202 | THR | 0 | -0.026 | -0.026 | 30.282 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | U | 203 | HIS | 0 | -0.006 | 0.011 | 30.859 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | U | 204 | GLY | 0 | 0.050 | 0.027 | 31.311 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | U | 206 | SER | 0 | 0.046 | 0.009 | 33.471 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | U | 207 | SER | 0 | -0.031 | -0.028 | 35.853 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | U | 208 | GLU | -1 | -0.860 | -0.921 | 38.955 | -7.897 | -7.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | U | 209 | GLU | -1 | -0.842 | -0.897 | 35.461 | -8.887 | -8.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | U | 210 | THR | 0 | -0.081 | -0.033 | 36.790 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | U | 211 | PHE | 0 | 0.020 | -0.005 | 38.733 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | U | 212 | LEU | 0 | -0.032 | -0.017 | 40.675 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | U | 213 | ILE | 0 | -0.001 | 0.016 | 38.555 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | U | 214 | ASP | -1 | -0.853 | -0.929 | 42.864 | -6.784 | -6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | U | 215 | CYS | 0 | -0.122 | -0.036 | 35.441 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | U | 216 | ARG | 1 | 0.952 | 0.974 | 41.668 | 7.176 | 7.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | U | 217 | GLY | 0 | 0.022 | 0.015 | 41.842 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | U | 218 | PRO | 0 | -0.037 | -0.019 | 39.635 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | U | 219 | MET | 0 | -0.066 | -0.004 | 36.920 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | U | 220 | ASN | 0 | 0.013 | 0.007 | 38.959 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | U | 221 | GLN | 0 | -0.012 | -0.003 | 35.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | U | 223 | LEU | 0 | 0.006 | 0.005 | 29.380 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | U | 224 | VAL | 0 | 0.069 | 0.029 | 28.850 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | U | 225 | ALA | 0 | 0.001 | 0.004 | 25.755 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | U | 226 | THR | 0 | 0.002 | -0.009 | 23.211 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | U | 227 | GLY | 0 | 0.060 | 0.020 | 20.369 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | U | 228 | THR | 0 | -0.049 | -0.013 | 16.712 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | U | 229 | HIS | 1 | 0.780 | 0.904 | 19.390 | 12.743 | 12.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | U | 230 | GLU | -1 | -0.846 | -0.927 | 20.305 | -13.242 | -13.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | U | 231 | PRO | 0 | -0.025 | -0.004 | 19.154 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | U | 232 | LYS | 1 | 0.928 | 0.961 | 16.190 | 14.500 | 14.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | U | 233 | ASN | 0 | -0.007 | -0.006 | 12.778 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | U | 234 | GLN | 0 | 0.016 | 0.013 | 16.822 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | U | 235 | SER | 0 | -0.004 | -0.004 | 20.709 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | U | 236 | TYR | 0 | 0.004 | -0.030 | 22.126 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | U | 237 | MET | 0 | 0.007 | 0.014 | 24.337 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | U | 238 | VAL | 0 | 0.017 | 0.010 | 27.160 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | U | 239 | ARG | 1 | 0.885 | 0.921 | 29.576 | 9.530 | 9.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | U | 240 | GLY | 0 | 0.031 | 0.001 | 32.777 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | U | 242 | ALA | 0 | 0.062 | 0.018 | 33.080 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | U | 243 | THR | 0 | -0.006 | 0.011 | 33.600 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | U | 244 | ALA | 0 | 0.061 | 0.009 | 33.696 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | U | 245 | SER | 0 | -0.003 | -0.004 | 31.698 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | U | 246 | MET | 0 | -0.035 | -0.011 | 29.179 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | U | 247 | CYS | 0 | -0.048 | -0.022 | 28.368 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | U | 248 | GLN | 0 | 0.023 | 0.009 | 27.014 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | U | 249 | HIS | 0 | 0.054 | 0.042 | 21.551 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | U | 250 | ALA | 0 | 0.013 | 0.009 | 23.049 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | U | 251 | HIS | 1 | 0.770 | 0.852 | 24.125 | 11.460 | 11.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | U | 252 | LEU | 0 | 0.010 | 0.015 | 19.420 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | U | 253 | GLY | 0 | 0.056 | 0.038 | 20.499 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | U | 254 | ASP | -1 | -0.764 | -0.869 | 21.036 | -14.361 | -14.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | U | 255 | ALA | 0 | -0.045 | -0.013 | 23.449 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | U | 256 | PHE | 0 | 0.006 | -0.005 | 24.988 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | U | 257 | SER | 0 | -0.015 | -0.012 | 24.272 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | U | 258 | MET | 0 | -0.010 | 0.022 | 21.031 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | U | 259 | ASN | 0 | -0.021 | -0.014 | 15.723 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | U | 260 | HIS | 1 | 0.744 | 0.850 | 15.070 | 17.469 | 17.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | U | 261 | ILE | 0 | -0.017 | -0.004 | 17.061 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | U | 262 | ASP | -1 | -0.821 | -0.897 | 20.144 | -15.569 | -15.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | U | 263 | VAL | 0 | -0.036 | -0.022 | 22.664 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | U | 264 | SER | 0 | 0.011 | 0.014 | 26.345 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | U | 266 | CYS | 0 | -0.041 | 0.004 | 33.069 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | U | 267 | THR | 0 | 0.021 | 0.005 | 36.714 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | U | 268 | LYS | 1 | 0.951 | 0.971 | 40.085 | 7.123 | 7.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | U | 269 | SER | 0 | 0.060 | 0.007 | 41.452 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | U | 270 | GLY | 0 | 0.012 | 0.009 | 41.893 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | U | 272 | ASN | 0 | -0.013 | -0.016 | 34.540 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | U | 273 | HIS | 1 | 0.842 | 0.944 | 35.761 | 7.851 | 7.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | U | 274 | PRO | 0 | -0.088 | -0.044 | 34.138 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | U | 275 | ASP | -2 | -1.827 | -1.898 | 34.078 | -17.348 | -17.348 | 0.000 | 0.000 | 0.000 | 0.000 |