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: RYRL8
Calculation Name: 2XTC-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2XTC
Chain ID: A
UniProt ID: O60907
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 140 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -369234.026482 |
|---|---|
| FMO2-HF: Nuclear repulsion | 341448.917104 |
| FMO2-HF: Total energy | -27785.109378 |
| FMO2-MP2: Total energy | -27867.759208 |
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:SER)
Summations of interaction energy for
fragment #1(A:2: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. |
| 0.997 | 1.721 | 0.037 | -0.145 | -0.616 | 0 |
Interaction energy analysis for fragmet #1(A:2: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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 3 | ILE | 0 | -0.097 | 0.053 | 3.548 | 0.128 | 0.479 | 0.022 | -0.161 | -0.212 | 0.000 |
| 5 | A | 4 | THR | 0 | 0.076 | -0.076 | 3.710 | -0.826 | -0.453 | 0.015 | 0.016 | -0.404 | 0.000 |
| 6 | A | 4 | THR | 0 | -0.038 | 0.068 | 5.247 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 5 | SER | 0 | 0.087 | -0.062 | 6.835 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 5 | SER | 0 | -0.028 | 0.069 | 11.245 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 6 | ASP | 0 | 0.151 | -0.095 | 10.321 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 6 | ASP | -1 | -1.013 | -0.835 | 10.542 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 7 | GLU | 0 | 0.058 | -0.129 | 8.197 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 7 | GLU | -1 | -0.942 | -0.818 | 5.411 | 1.087 | 1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 8 | VAL | 0 | 0.001 | -0.083 | 9.314 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | VAL | 0 | -0.040 | 0.096 | 8.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 9 | ASN | 0 | 0.132 | -0.098 | 10.475 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 9 | ASN | 0 | -0.048 | 0.097 | 13.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 10 | PHE | 0 | 0.157 | -0.057 | 13.205 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 10 | PHE | 0 | -0.071 | 0.092 | 13.219 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 11 | LEU | 0 | 0.005 | -0.145 | 12.479 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 11 | LEU | 0 | -0.114 | 0.102 | 9.834 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 12 | VAL | 0 | 0.112 | -0.085 | 13.778 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 12 | VAL | 0 | -0.045 | 0.099 | 13.914 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 13 | TYR | 0 | 0.121 | -0.092 | 16.039 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 13 | TYR | 0 | -0.099 | 0.089 | 17.791 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 14 | ARG | 0 | 0.039 | -0.102 | 17.455 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 14 | ARG | 1 | 0.698 | 0.990 | 17.037 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 15 | TYR | 0 | 0.098 | -0.072 | 17.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 15 | TYR | 0 | -0.043 | 0.086 | 17.575 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 16 | LEU | 0 | 0.030 | -0.105 | 19.302 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 16 | LEU | 0 | -0.077 | 0.089 | 20.228 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 17 | GLN | 0 | 0.069 | -0.091 | 21.839 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 17 | GLN | 0 | -0.096 | 0.074 | 22.005 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 18 | GLU | 0 | 0.036 | -0.102 | 22.339 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 18 | GLU | -1 | -0.829 | -0.759 | 20.169 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 19 | SER | 0 | -0.042 | -0.114 | 23.559 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 19 | SER | 0 | -0.066 | 0.047 | 22.484 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 20 | GLY | 0 | -0.007 | -0.096 | 25.126 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 21 | PHE | 0 | 0.056 | -0.011 | 25.745 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 21 | PHE | 0 | -0.118 | 0.100 | 23.731 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 22 | SER | 0 | 0.131 | -0.054 | 26.139 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 22 | SER | 0 | -0.060 | 0.057 | 30.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 23 | HIS | 0 | 0.074 | -0.081 | 28.312 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 23 | HIS | 0 | -0.087 | 0.088 | 29.844 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 24 | SER | 0 | 0.099 | -0.082 | 25.150 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 24 | SER | 0 | -0.010 | 0.089 | 24.194 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 25 | ALA | 0 | 0.101 | -0.076 | 23.204 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 25 | ALA | 0 | -0.059 | 0.098 | 24.257 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 26 | PHE | 0 | 0.073 | -0.072 | 23.954 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 26 | PHE | 0 | -0.100 | 0.074 | 28.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 27 | THR | 0 | 0.026 | -0.088 | 25.962 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 27 | THR | 0 | -0.047 | 0.062 | 25.666 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 28 | PHE | 0 | 0.077 | -0.057 | 21.539 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 28 | PHE | 0 | -0.083 | 0.084 | 16.302 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 29 | GLY | 0 | 0.001 | -0.103 | 21.212 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 30 | ILE | 0 | 0.032 | 0.000 | 22.022 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 30 | ILE | 0 | -0.060 | 0.087 | 25.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 31 | GLU | 0 | 0.078 | -0.143 | 22.845 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 31 | GLU | -1 | -1.042 | -0.837 | 22.093 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 32 | SER | 0 | -0.018 | -0.083 | 18.344 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 32 | SER | 0 | -0.065 | 0.031 | 17.293 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 33 | HIS | 0 | 0.065 | -0.052 | 18.078 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 33 | HIS | 0 | -0.100 | 0.056 | 19.217 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 34 | ILE | 0 | 0.069 | -0.071 | 17.900 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 34 | ILE | 0 | -0.051 | 0.080 | 16.428 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 35 | SER | 0 | 0.016 | -0.105 | 18.460 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 35 | SER | 0 | -0.041 | 0.075 | 22.540 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 36 | GLN | 0 | 0.017 | -0.096 | 19.298 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 36 | GLN | 0 | -0.078 | 0.095 | 18.825 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 37 | SER | 0 | 0.028 | -0.067 | 15.252 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 37 | SER | 0 | -0.017 | 0.061 | 14.212 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 38 | ASN | 0 | 0.094 | -0.035 | 13.901 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 38 | ASN | 0 | -0.121 | 0.048 | 13.274 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 39 | ILE | 0 | 0.109 | -0.114 | 13.398 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 39 | ILE | 0 | -0.076 | 0.123 | 10.802 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 40 | ASN | 0 | 0.121 | -0.080 | 14.059 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 40 | ASN | 0 | -0.087 | 0.095 | 16.232 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 41 | GLY | 0 | 0.047 | -0.098 | 16.406 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 42 | THR | 0 | -0.026 | 0.007 | 18.029 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 42 | THR | 0 | -0.024 | 0.056 | 20.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 43 | LEU | 0 | 0.065 | -0.084 | 16.591 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 43 | LEU | 0 | -0.081 | 0.095 | 15.828 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 44 | VAL | 0 | 0.068 | -0.118 | 15.263 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 44 | VAL | 0 | -0.113 | 0.111 | 13.753 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 45 | PRO | 0 | 0.009 | -0.080 | 15.075 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 46 | PRO | 0 | 0.033 | -0.013 | 17.619 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 47 | ALA | 0 | 0.094 | -0.001 | 18.735 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 47 | ALA | 0 | -0.064 | 0.113 | 19.473 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 48 | ALA | 0 | 0.111 | -0.101 | 14.610 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 48 | ALA | 0 | -0.059 | 0.129 | 13.566 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 49 | LEU | 0 | 0.098 | -0.098 | 13.051 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 49 | LEU | 0 | -0.061 | 0.119 | 12.430 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 50 | ILE | 0 | 0.113 | -0.095 | 13.883 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 50 | ILE | 0 | -0.081 | 0.100 | 18.060 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 51 | SER | 0 | 0.028 | -0.078 | 15.486 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 51 | SER | 0 | -0.082 | 0.037 | 15.016 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 52 | ILE | 0 | 0.055 | -0.118 | 10.669 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 52 | ILE | 0 | -0.062 | 0.105 | 8.526 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 53 | LEU | 0 | 0.067 | -0.132 | 11.349 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 53 | LEU | 0 | -0.115 | 0.087 | 12.175 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 54 | GLN | 0 | 0.029 | 0.019 | 13.178 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 54 | GLN | 0 | -0.071 | 0.048 | 16.500 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 55 | LYS | 0 | 0.153 | -0.123 | 13.104 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 55 | LYS | 1 | 0.850 | 1.070 | 12.344 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 56 | GLY | 0 | -0.005 | -0.086 | 11.303 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 57 | LEU | 0 | 0.052 | -0.014 | 12.016 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 57 | LEU | 0 | -0.099 | 0.098 | 15.282 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 58 | GLN | 0 | 0.187 | -0.041 | 15.597 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 58 | GLN | 0 | -0.100 | 0.065 | 15.954 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 59 | TYR | 0 | 0.081 | -0.076 | 12.683 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 59 | TYR | 0 | -0.145 | 0.060 | 11.732 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 60 | VAL | 0 | 0.108 | -0.069 | 14.206 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 60 | VAL | 0 | -0.091 | 0.075 | 13.261 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 61 | GLU | 0 | 0.083 | -0.114 | 15.427 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 61 | GLU | -1 | -1.033 | -0.866 | 18.845 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 62 | ALA | 0 | 0.111 | -0.085 | 17.722 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 62 | ALA | 0 | -0.100 | 0.084 | 17.042 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 63 | GLU | 0 | 0.023 | -0.146 | 16.362 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 63 | GLU | -1 | -1.015 | -0.866 | 13.567 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 64 | ILE | 0 | 0.007 | -0.070 | 17.562 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 64 | ILE | 0 | -0.083 | 0.058 | 19.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 65 | SER | 0 | 0.109 | -0.048 | 20.622 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 65 | SER | 0 | -0.056 | 0.058 | 22.588 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 66 | ILE | 0 | 0.049 | -0.104 | 21.585 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 66 | ILE | 0 | -0.136 | 0.074 | 19.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 67 | ASN | 0 | 0.018 | -0.066 | 22.860 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 67 | ASN | 0 | -0.138 | 0.024 | 21.222 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 68 | GLU | 0 | 0.099 | -0.117 | 24.414 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 68 | GLU | -1 | -1.029 | -0.851 | 25.415 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 69 | ASP | 0 | 0.080 | -0.118 | 26.532 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 69 | ASP | -1 | -1.039 | -0.857 | 29.931 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 70 | GLY | 0 | -0.024 | -0.088 | 28.451 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 71 | THR | 0 | -0.004 | 0.004 | 29.762 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 71 | THR | 0 | -0.060 | 0.027 | 30.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 72 | VAL | 0 | 0.071 | -0.084 | 32.584 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 72 | VAL | 0 | -0.087 | 0.091 | 36.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 73 | PHE | 0 | 0.020 | -0.100 | 35.024 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 73 | PHE | 0 | -0.124 | 0.045 | 34.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 74 | ASP | 0 | 0.108 | -0.116 | 33.221 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 74 | ASP | -1 | -0.894 | -0.769 | 31.540 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 75 | GLY | 0 | -0.092 | -0.133 | 33.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |