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: GY2M1
Calculation Name: 4D9O-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4D9O
Chain ID: A
UniProt ID: Q91DD5
Base Structure: X-ray
Registration Date: 2025-07-09
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 | 387 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2314119.350698 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2234502.548358 |
| FMO2-HF: Total energy | -79616.80234 |
| FMO2-MP2: Total energy | -79849.276317 |
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:10:MET)
Summations of interaction energy for
fragment #1(A:10: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. |
| 0.498 | 2.205 | -0.012 | -0.84 | -0.856 | 0.003 |
Interaction energy analysis for fragmet #1(A:10: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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 11 | VAL | 0 | -0.048 | 0.135 | 3.648 | -0.267 | -0.001 | 0.001 | -0.060 | -0.208 | 0.000 |
| 5 | A | 12 | PRO | 0 | -0.020 | -0.101 | 3.809 | 2.022 | 3.463 | -0.013 | -0.780 | -0.648 | 0.003 |
| 6 | A | 13 | PRO | 0 | 0.065 | 0.037 | 5.283 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 14 | LYS | 0 | 0.159 | 0.040 | 7.472 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | LYS | 1 | 0.877 | 1.061 | 11.497 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | LYS | 0 | 0.046 | -0.106 | 11.123 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 15 | LYS | 1 | 0.914 | 1.071 | 11.808 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 16 | ASP | 0 | 0.116 | -0.092 | 9.750 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | ASP | -1 | -0.952 | -0.831 | 8.471 | 1.059 | 1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | MET | 0 | 0.103 | -0.090 | 10.872 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | MET | 0 | -0.101 | 0.093 | 9.189 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | GLU | 0 | 0.090 | -0.099 | 12.404 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLU | -1 | -0.971 | -0.836 | 15.126 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | LYS | 0 | 0.041 | -0.124 | 14.564 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LYS | 1 | 0.797 | 1.049 | 13.797 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | GLY | 0 | -0.014 | -0.102 | 14.526 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | VAL | 0 | 0.126 | 0.012 | 15.814 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | VAL | 0 | -0.086 | 0.102 | 16.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | 0.114 | -0.102 | 18.347 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | ILE | 0 | -0.110 | 0.086 | 19.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | PHE | 0 | 0.062 | -0.060 | 19.112 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 23 | PHE | 0 | -0.095 | 0.047 | 18.547 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 24 | SER | 0 | -0.009 | -0.086 | 19.954 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 24 | SER | 0 | -0.009 | 0.079 | 19.978 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 25 | ASP | 0 | 0.107 | -0.097 | 21.588 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 25 | ASP | -1 | -0.995 | -0.856 | 23.598 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 26 | LEU | 0 | 0.038 | -0.109 | 23.829 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 26 | LEU | 0 | -0.073 | 0.102 | 23.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 27 | CYS | 0 | 0.122 | -0.059 | 24.341 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 27 | CYS | 0 | -0.154 | 0.088 | 23.547 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 28 | ASN | 0 | 0.093 | -0.090 | 25.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 28 | ASN | 0 | -0.104 | 0.073 | 23.074 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 29 | PHE | 0 | 0.163 | -0.058 | 26.974 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 29 | PHE | 0 | -0.145 | 0.070 | 31.321 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 30 | LEU | 0 | 0.136 | -0.106 | 30.025 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 30 | LEU | 0 | -0.136 | 0.105 | 28.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 31 | ILE | 0 | 0.088 | -0.129 | 31.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 31 | ILE | 0 | -0.070 | 0.111 | 34.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 32 | THR | 0 | -0.047 | -0.122 | 34.642 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 32 | THR | 0 | -0.027 | 0.099 | 33.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 33 | GLN | 0 | 0.102 | -0.086 | 36.217 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 33 | GLN | 0 | -0.099 | 0.102 | 39.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 34 | THR | 0 | 0.016 | -0.094 | 39.520 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 34 | THR | 0 | 0.033 | 0.088 | 39.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 35 | LEU | 0 | 0.073 | -0.095 | 41.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 35 | LEU | 0 | -0.079 | 0.112 | 44.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 36 | GLN | 0 | 0.038 | -0.117 | 44.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 36 | GLN | 0 | -0.065 | 0.109 | 42.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 37 | GLY | 0 | -0.057 | -0.154 | 44.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 38 | TRP | 0 | 0.075 | 0.009 | 40.019 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 38 | TRP | 0 | -0.038 | 0.092 | 38.933 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 39 | LYS | 0 | 0.115 | -0.061 | 37.283 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 39 | LYS | 1 | 0.760 | 1.021 | 35.126 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 40 | VAL | 0 | 0.060 | -0.106 | 34.754 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 40 | VAL | 0 | -0.090 | 0.087 | 34.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 41 | TYR | 0 | 0.124 | -0.104 | 30.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 41 | TYR | 0 | -0.098 | 0.102 | 26.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 42 | TRP | 0 | 0.074 | -0.098 | 29.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 42 | TRP | 0 | -0.085 | 0.082 | 28.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 43 | ALA | 0 | 0.058 | -0.102 | 27.202 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 43 | ALA | 0 | -0.026 | 0.118 | 28.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 44 | GLY | 0 | 0.042 | -0.082 | 27.637 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 45 | ILE | 0 | 0.036 | -0.013 | 28.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 45 | ILE | 0 | -0.067 | 0.098 | 31.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 46 | GLU | 0 | 0.052 | -0.133 | 32.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 46 | GLU | -1 | -0.895 | -0.809 | 32.920 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 47 | PHE | 0 | 0.047 | -0.079 | 34.457 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 47 | PHE | 0 | -0.078 | 0.070 | 33.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 48 | ASP | 0 | 0.126 | -0.089 | 37.688 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 48 | ASP | -1 | -0.984 | -0.806 | 39.637 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 49 | VAL | 0 | 0.138 | -0.131 | 40.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 49 | VAL | 0 | -0.096 | 0.136 | 39.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 50 | SER | 0 | 0.058 | -0.069 | 42.450 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 50 | SER | 0 | -0.026 | 0.073 | 47.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 51 | GLN | 0 | 0.112 | -0.094 | 45.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 51 | GLN | 0 | -0.037 | 0.132 | 43.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 52 | LYS | 0 | 0.040 | -0.097 | 46.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 52 | LYS | 1 | 0.863 | 1.073 | 49.558 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 53 | GLY | 0 | -0.053 | -0.137 | 49.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 54 | MET | 0 | 0.130 | -0.019 | 51.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 54 | MET | 0 | -0.019 | 0.170 | 49.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 55 | ALA | 0 | 0.151 | -0.052 | 52.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 55 | ALA | 0 | -0.063 | 0.105 | 56.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 56 | LEU | 0 | 0.074 | -0.114 | 55.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 56 | LEU | 0 | -0.058 | 0.115 | 55.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 57 | LEU | 0 | 0.015 | -0.143 | 54.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 57 | LEU | 0 | -0.023 | 0.132 | 51.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 58 | THR | 0 | 0.090 | -0.050 | 55.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 58 | THR | 0 | -0.060 | 0.048 | 54.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 59 | ARG | 0 | 0.079 | -0.071 | 56.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 59 | ARG | 1 | 0.822 | 1.036 | 59.554 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 60 | LEU | 0 | 0.064 | -0.117 | 59.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 60 | LEU | 0 | -0.080 | 0.091 | 57.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 61 | LYS | 0 | 0.058 | -0.088 | 58.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 61 | LYS | 1 | 0.752 | 1.029 | 55.298 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 62 | THR | 0 | -0.139 | -0.182 | 59.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 62 | THR | 0 | 0.037 | 0.051 | 60.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 70 | ALA | 0 | 0.160 | 0.039 | 64.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 70 | ALA | 0 | -0.107 | 0.061 | 64.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 71 | MET | 0 | 0.126 | -0.119 | 65.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 71 | MET | 0 | -0.054 | 0.148 | 63.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 72 | THR | 0 | 0.031 | -0.044 | 60.732 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 72 | THR | 0 | 0.000 | 0.062 | 59.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 73 | ARG | 0 | 0.112 | -0.086 | 60.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 73 | ARG | 1 | 0.839 | 1.064 | 62.157 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 74 | ASN | 0 | 0.092 | -0.081 | 62.086 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 74 | ASN | 0 | -0.106 | 0.059 | 65.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 75 | LEU | 0 | 0.114 | -0.081 | 61.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 75 | LEU | 0 | -0.111 | 0.097 | 59.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 76 | PHE | 0 | 0.016 | -0.099 | 57.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 76 | PHE | 0 | -0.095 | 0.079 | 55.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 77 | PRO | 0 | 0.106 | -0.077 | 58.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 78 | HIS | 0 | 0.099 | -0.004 | 57.058 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 78 | HIS | 0 | -0.046 | 0.118 | 54.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 79 | LEU | 0 | 0.103 | -0.134 | 55.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 79 | LEU | 0 | -0.082 | 0.129 | 52.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 80 | PHE | 0 | 0.018 | -0.078 | 56.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 80 | PHE | 0 | -0.106 | 0.089 | 56.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 81 | GLN | 0 | 0.071 | -0.095 | 59.072 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 81 | GLN | 0 | -0.122 | 0.095 | 62.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 82 | ASN | 0 | 0.186 | -0.095 | 58.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 82 | ASN | 0 | -0.102 | 0.106 | 56.503 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 83 | PRO | 0 | -0.059 | -0.128 | 57.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 84 | ASN | 0 | 0.051 | 0.019 | 55.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 84 | ASN | 0 | -0.092 | 0.073 | 55.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 85 | SER | 0 | 0.073 | -0.044 | 53.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 85 | SER | 0 | -0.040 | 0.038 | 53.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 86 | VAL | 0 | 0.019 | -0.129 | 50.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 86 | VAL | 0 | -0.060 | 0.125 | 49.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 87 | ILE | 0 | 0.111 | -0.097 | 49.859 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 87 | ILE | 0 | -0.122 | 0.089 | 50.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 88 | GLN | 0 | 0.052 | -0.129 | 45.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 88 | GLN | 0 | -0.095 | 0.101 | 44.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 89 | SER | 0 | 0.082 | -0.047 | 44.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 89 | SER | 0 | -0.030 | 0.076 | 42.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 90 | PRO | 0 | 0.063 | -0.068 | 44.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 91 | ILE | 0 | 0.075 | -0.001 | 40.181 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 91 | ILE | 0 | -0.040 | 0.104 | 38.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 92 | TRP | 0 | 0.110 | -0.071 | 39.752 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 92 | TRP | 0 | -0.097 | 0.104 | 41.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 93 | ALA | 0 | 0.162 | -0.075 | 41.161 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 93 | ALA | 0 | -0.078 | 0.100 | 44.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 94 | LEU | 0 | 0.062 | -0.113 | 39.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 94 | LEU | 0 | -0.097 | 0.105 | 37.188 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 95 | ARG | 0 | 0.040 | -0.120 | 36.924 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 95 | ARG | 1 | 0.733 | 1.003 | 33.393 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 96 | VAL | 0 | 0.116 | -0.091 | 37.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 96 | VAL | 0 | -0.058 | 0.126 | 41.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 97 | ILE | 0 | 0.081 | -0.087 | 40.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 97 | ILE | 0 | -0.095 | 0.095 | 39.974 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 98 | LEU | 0 | 0.044 | -0.114 | 35.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 98 | LEU | 0 | -0.105 | 0.084 | 34.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 99 | ALA | 0 | 0.093 | -0.110 | 35.793 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 99 | ALA | 0 | -0.035 | 0.137 | 36.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 100 | ALA | 0 | 0.066 | -0.108 | 36.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 100 | ALA | 0 | -0.071 | 0.098 | 41.113 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 101 | GLY | 0 | 0.029 | -0.092 | 37.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 102 | LEU | 0 | 0.084 | 0.014 | 34.184 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 102 | LEU | 0 | -0.119 | 0.061 | 31.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 103 | GLN | 0 | 0.070 | -0.095 | 35.163 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 103 | GLN | 0 | -0.059 | 0.092 | 36.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 104 | ASP | 0 | 0.082 | -0.098 | 37.624 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 104 | ASP | -1 | -0.997 | -0.863 | 39.273 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 105 | GLN | 0 | 0.124 | -0.076 | 35.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 105 | GLN | 0 | -0.105 | 0.069 | 31.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 106 | LEU | 0 | 0.033 | -0.091 | 34.651 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 106 | LEU | 0 | -0.126 | 0.073 | 34.149 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 107 | LEU | 0 | 0.046 | -0.132 | 35.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 107 | LEU | 0 | -0.087 | 0.101 | 39.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 108 | ASP | 0 | 0.085 | -0.103 | 37.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 108 | ASP | -1 | -1.004 | -0.848 | 37.559 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 109 | HIS | 0 | -0.011 | -0.093 | 34.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 109 | HIS | 0 | -0.181 | 0.005 | 32.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 110 | SER | 0 | 0.095 | -0.044 | 34.434 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 110 | SER | 0 | -0.050 | 0.066 | 34.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 111 | LEU | 0 | 0.152 | -0.104 | 33.119 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 111 | LEU | 0 | -0.105 | 0.112 | 32.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 112 | VAL | 0 | -0.035 | -0.138 | 31.244 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 112 | VAL | 0 | -0.043 | 0.115 | 31.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 113 | GLU | 0 | 0.045 | -0.125 | 28.443 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 113 | GLU | -1 | -0.913 | -0.790 | 28.802 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 114 | PRO | 0 | 0.013 | -0.119 | 23.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 115 | LEU | 0 | 0.101 | -0.009 | 26.066 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 115 | LEU | 0 | -0.080 | 0.112 | 27.409 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 116 | THR | 0 | -0.008 | -0.095 | 27.717 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 116 | THR | 0 | -0.003 | 0.099 | 30.982 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 117 | GLY | 0 | 0.049 | -0.077 | 28.324 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 118 | ALA | 0 | 0.097 | -0.012 | 26.319 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 118 | ALA | 0 | -0.081 | 0.098 | 25.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 119 | LEU | 0 | -0.034 | -0.172 | 27.376 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 119 | LEU | 0 | -0.051 | 0.147 | 29.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 120 | GLY | 0 | 0.077 | -0.060 | 30.610 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 121 | LEU | 0 | 0.135 | 0.015 | 29.020 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 121 | LEU | 0 | -0.127 | 0.075 | 26.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 122 | ILE | 0 | 0.100 | -0.090 | 29.399 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 122 | ILE | 0 | -0.106 | 0.100 | 26.060 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 123 | SER | 0 | 0.025 | -0.096 | 30.111 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 123 | SER | 0 | -0.034 | 0.069 | 34.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 124 | ASP | 0 | 0.145 | -0.109 | 33.653 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 124 | ASP | -1 | -1.002 | -0.830 | 33.238 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 125 | TRP | 0 | 0.029 | -0.087 | 31.345 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 125 | TRP | 0 | -0.111 | 0.090 | 29.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 126 | LEU | 0 | 0.005 | -0.143 | 32.845 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 126 | LEU | 0 | -0.056 | 0.116 | 32.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 127 | LEU | 0 | 0.146 | -0.092 | 34.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 127 | LEU | 0 | -0.059 | 0.122 | 37.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 128 | THR | 0 | -0.077 | -0.123 | 36.809 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 128 | THR | 0 | -0.052 | 0.078 | 36.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 129 | THR | 0 | -0.021 | -0.086 | 35.166 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 129 | THR | 0 | -0.059 | 0.037 | 34.054 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 130 | THR | 0 | 0.060 | -0.070 | 36.563 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 130 | THR | 0 | -0.050 | 0.059 | 37.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 131 | SER | 0 | 0.022 | -0.071 | 32.417 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 131 | SER | 0 | -0.004 | 0.095 | 31.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 132 | THR | 0 | 0.041 | -0.100 | 31.375 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 132 | THR | 0 | -0.016 | 0.095 | 31.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 133 | HIS | 0 | 0.122 | -0.064 | 27.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 133 | HIS | 0 | -0.136 | 0.059 | 22.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 134 | PHE | 0 | 0.029 | -0.125 | 26.611 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 134 | PHE | 0 | -0.032 | 0.135 | 26.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 135 | ASN | 0 | 0.153 | -0.047 | 24.475 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 135 | ASN | 0 | -0.169 | 0.043 | 23.987 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 136 | LEU | 0 | 0.150 | -0.121 | 23.566 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 136 | LEU | 0 | -0.102 | 0.140 | 22.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 137 | ARG | 0 | -0.022 | -0.118 | 21.453 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 137 | ARG | 1 | 0.900 | 1.066 | 21.617 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 138 | THR | 0 | 0.066 | -0.101 | 22.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 138 | THR | 0 | 0.006 | 0.089 | 23.365 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 139 | ARG | 0 | 0.103 | -0.061 | 18.512 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 139 | ARG | 1 | 0.921 | 1.063 | 17.020 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 140 | SER | 0 | 0.142 | -0.003 | 18.946 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 140 | SER | 0 | -0.065 | 0.025 | 22.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 141 | VAL | 0 | 0.086 | -0.072 | 20.810 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 141 | VAL | 0 | -0.082 | 0.133 | 22.848 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 142 | LYS | 0 | 0.075 | -0.123 | 18.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 142 | LYS | 1 | 0.841 | 1.065 | 17.389 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 143 | ASP | 0 | 0.103 | -0.109 | 16.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 143 | ASP | -1 | -0.968 | -0.817 | 15.587 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 144 | GLN | 0 | -0.038 | -0.136 | 17.250 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 144 | GLN | 0 | -0.017 | 0.128 | 20.097 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 145 | LEU | 0 | 0.087 | -0.154 | 19.278 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 145 | LEU | 0 | -0.050 | 0.146 | 19.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 146 | SER | 0 | 0.033 | -0.094 | 18.663 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 146 | SER | 0 | -0.053 | 0.060 | 20.151 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 147 | LEU | 0 | 0.178 | -0.076 | 20.162 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 147 | LEU | 0 | -0.078 | 0.116 | 20.617 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 148 | ARG | 0 | 0.107 | -0.085 | 21.970 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 148 | ARG | 1 | 0.866 | 1.068 | 21.858 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 149 | MET | 0 | 0.111 | -0.101 | 23.733 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 149 | MET | 0 | -0.163 | 0.122 | 22.785 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 150 | LEU | 0 | 0.132 | -0.092 | 24.254 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 150 | LEU | 0 | -0.090 | 0.116 | 23.647 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 151 | SER | 0 | 0.051 | -0.074 | 25.801 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 151 | SER | 0 | -0.051 | 0.056 | 26.688 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 152 | LEU | 0 | 0.073 | -0.093 | 27.874 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 152 | LEU | 0 | -0.055 | 0.105 | 28.610 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 153 | ILE | 0 | 0.106 | -0.063 | 28.967 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 153 | ILE | 0 | -0.092 | 0.096 | 27.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 154 | ARG | 0 | 0.123 | -0.072 | 29.819 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 154 | ARG | 1 | 0.745 | 0.993 | 27.833 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 155 | SER | 0 | -0.012 | -0.117 | 31.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 155 | SER | 0 | -0.058 | 0.080 | 32.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 156 | ASN | 0 | 0.092 | -0.063 | 33.642 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 156 | ASN | 0 | -0.093 | 0.082 | 33.196 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 157 | ILE | 0 | 0.100 | -0.091 | 34.385 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 157 | ILE | 0 | -0.079 | 0.098 | 33.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 158 | LEU | 0 | 0.100 | -0.108 | 35.735 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 158 | LEU | 0 | -0.070 | 0.112 | 35.112 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 159 | GLN | 0 | 0.089 | -0.070 | 37.682 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 159 | GLN | 0 | -0.110 | 0.086 | 38.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 160 | PHE | 0 | 0.072 | -0.110 | 39.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 160 | PHE | 0 | -0.040 | 0.121 | 39.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 161 | ILE | 0 | 0.076 | -0.104 | 39.967 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 161 | ILE | 0 | -0.070 | 0.097 | 38.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 162 | ASN | 0 | 0.078 | -0.089 | 41.696 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 162 | ASN | 0 | -0.157 | 0.053 | 41.197 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 163 | LYS | 0 | 0.045 | -0.109 | 43.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 163 | LYS | 1 | 0.900 | 1.071 | 42.813 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 164 | LEU | 0 | 0.059 | -0.111 | 44.660 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 164 | LEU | 0 | -0.087 | 0.101 | 43.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 165 | ASP | 0 | 0.046 | -0.099 | 45.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 165 | ASP | -1 | -0.972 | -0.861 | 46.050 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 166 | ALA | 0 | 0.089 | -0.084 | 47.601 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 166 | ALA | 0 | -0.096 | 0.101 | 49.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 167 | LEU | 0 | 0.002 | -0.122 | 49.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 167 | LEU | 0 | -0.111 | 0.097 | 48.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 168 | HIS | 0 | 0.053 | -0.120 | 51.671 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 168 | HIS | 0 | -0.066 | 0.113 | 55.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 169 | VAL | 0 | 0.110 | -0.101 | 54.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 169 | VAL | 0 | -0.138 | 0.092 | 55.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 170 | VAL | 0 | 0.127 | -0.088 | 56.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 170 | VAL | 0 | -0.108 | 0.085 | 56.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 171 | ASN | 0 | -0.028 | -0.097 | 58.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 171 | ASN | 0 | -0.079 | 0.063 | 60.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 172 | TYR | 0 | 0.135 | -0.063 | 61.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 172 | TYR | 0 | -0.072 | 0.085 | 65.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 173 | ASN | 0 | 0.024 | -0.072 | 64.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 173 | ASN | 0 | -0.074 | 0.059 | 63.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 174 | GLY | 0 | 0.035 | -0.100 | 60.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 175 | LEU | 0 | 0.104 | 0.016 | 58.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 175 | LEU | 0 | -0.100 | 0.098 | 58.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 176 | LEU | 0 | 0.114 | -0.122 | 54.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 176 | LEU | 0 | -0.078 | 0.131 | 51.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 177 | SER | 0 | 0.033 | -0.089 | 54.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 177 | SER | 0 | 0.008 | 0.100 | 55.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 178 | SER | 0 | 0.016 | -0.092 | 51.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 178 | SER | 0 | -0.017 | 0.068 | 51.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 179 | ILE | 0 | 0.073 | -0.098 | 47.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 179 | ILE | 0 | -0.057 | 0.116 | 45.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 180 | GLU | 0 | 0.065 | -0.135 | 47.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 180 | GLU | -1 | -1.000 | -0.821 | 48.529 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 181 | ILE | 0 | 0.058 | -0.113 | 43.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 181 | ILE | 0 | -0.121 | 0.110 | 41.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 182 | GLY | 0 | 0.005 | -0.096 | 44.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 183 | THR | 0 | 0.044 | 0.024 | 41.766 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 183 | THR | 0 | -0.054 | 0.053 | 40.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 184 | SER | 0 | 0.080 | -0.057 | 42.177 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 184 | SER | 0 | -0.060 | 0.045 | 41.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 185 | THR | 0 | -0.076 | -0.114 | 42.072 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 185 | THR | 0 | -0.055 | 0.063 | 40.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 186 | HIS | 0 | 0.093 | -0.056 | 43.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 186 | HIS | 0 | -0.051 | 0.087 | 40.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 187 | THR | 0 | 0.061 | -0.083 | 44.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 187 | THR | 0 | 0.005 | 0.120 | 48.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 188 | ILE | 0 | 0.083 | -0.087 | 44.346 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 188 | ILE | 0 | -0.062 | 0.083 | 41.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 189 | ILE | 0 | 0.067 | -0.108 | 45.773 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 189 | ILE | 0 | -0.048 | 0.136 | 49.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 190 | ILE | 0 | 0.072 | -0.123 | 46.913 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 190 | ILE | 0 | -0.075 | 0.109 | 43.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 191 | THR | 0 | 0.056 | -0.063 | 48.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 191 | THR | 0 | -0.053 | 0.060 | 52.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 192 | ARG | 0 | 0.110 | -0.111 | 51.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 192 | ARG | 1 | 0.734 | 1.042 | 50.725 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 193 | THR | 0 | 0.005 | -0.089 | 52.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 193 | THR | 0 | -0.072 | 0.024 | 53.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 194 | ASN | 0 | 0.169 | -0.038 | 54.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 194 | ASN | 0 | -0.099 | 0.057 | 58.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 195 | MET | 0 | -0.039 | -0.124 | 54.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 195 | MET | 0 | -0.109 | 0.083 | 53.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 196 | GLY | 0 | 0.045 | -0.093 | 50.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 197 | PHE | 0 | 0.090 | 0.018 | 47.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 197 | PHE | 0 | -0.062 | 0.109 | 47.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 198 | LEU | 0 | 0.166 | -0.099 | 48.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 198 | LEU | 0 | -0.142 | 0.098 | 51.494 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 199 | VAL | 0 | 0.098 | -0.095 | 46.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 199 | VAL | 0 | -0.120 | 0.091 | 44.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 200 | GLU | 0 | 0.067 | -0.109 | 47.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 200 | GLU | -1 | -0.925 | -0.819 | 50.012 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 201 | VAL | 0 | 0.140 | -0.101 | 45.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 201 | VAL | 0 | -0.126 | 0.101 | 43.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 202 | GLN | 0 | 0.032 | -0.126 | 46.872 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 202 | GLN | 0 | -0.053 | 0.101 | 50.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 203 | GLU | 0 | -0.057 | -0.105 | 47.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 203 | GLU | -1 | -0.854 | -0.919 | 44.556 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 217 | VAL | 0 | 0.174 | 0.003 | 50.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 217 | VAL | 0 | -0.170 | 0.106 | 50.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 218 | LYS | 0 | 0.047 | -0.095 | 47.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 218 | LYS | 1 | 0.892 | 1.068 | 43.741 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 219 | PHE | 0 | 0.061 | -0.096 | 48.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 219 | PHE | 0 | -0.067 | 0.105 | 50.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 220 | SER | 0 | 0.095 | -0.061 | 47.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 220 | SER | 0 | -0.116 | 0.007 | 46.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 221 | LEU | 0 | 0.159 | -0.074 | 48.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 221 | LEU | 0 | -0.169 | 0.079 | 50.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 222 | LEU | 0 | 0.094 | -0.134 | 45.473 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 222 | LEU | 0 | -0.086 | 0.142 | 42.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 223 | HIS | 0 | 0.109 | -0.046 | 46.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 223 | HIS | 0 | -0.083 | 0.054 | 47.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 224 | GLU | 0 | 0.168 | -0.113 | 46.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 224 | GLU | -1 | -0.933 | -0.791 | 48.681 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 225 | SER | 0 | 0.026 | -0.095 | 46.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 225 | SER | 0 | -0.074 | 0.057 | 46.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 226 | ALA | 0 | 0.110 | -0.085 | 42.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 226 | ALA | 0 | -0.092 | 0.103 | 41.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 227 | PHE | 0 | -0.014 | -0.131 | 41.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 227 | PHE | 0 | -0.012 | 0.105 | 40.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 228 | LYS | 0 | 0.047 | -0.095 | 43.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 228 | LYS | 1 | 0.841 | 1.057 | 45.617 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 229 | PRO | 0 | 0.021 | -0.093 | 40.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 230 | PHE | 0 | 0.038 | -0.003 | 40.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 230 | PHE | 0 | -0.112 | 0.078 | 36.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 231 | THR | 0 | -0.057 | -0.109 | 41.115 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 231 | THR | 0 | 0.038 | 0.036 | 45.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |