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: YNRG2
Calculation Name: 2OZV-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2OZV
Chain ID: A
UniProt ID: Q7D120
Base Structure: X-ray
Registration Date: 2025-07-08
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 | 392 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2295121.828973 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2215369.385744 |
| FMO2-HF: Total energy | -79752.443228 |
| FMO2-MP2: Total energy | -79980.817217 |
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:31:MET)
Summations of interaction energy for
fragment #1(A:31: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. |
| -1.125 | 2.04 | 0.15 | -1.319 | -1.997 | -0.001 |
Interaction energy analysis for fragmet #1(A:31: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 | 32 | ASP | -1 | -0.945 | -0.828 | 4.419 | -1.996 | -1.664 | -0.001 | -0.090 | -0.241 | 0.000 |
| 5 | A | 33 | ALA | 0 | 0.107 | -0.095 | 3.872 | -1.639 | -0.563 | -0.003 | -0.548 | -0.525 | 0.003 |
| 6 | A | 33 | ALA | 0 | -0.063 | 0.119 | 4.869 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 34 | MET | 0 | 0.071 | -0.108 | 3.877 | -0.207 | -0.004 | -0.001 | -0.046 | -0.157 | 0.000 |
| 8 | A | 34 | MET | 0 | -0.050 | 0.139 | 3.515 | -0.150 | 0.108 | 0.010 | -0.068 | -0.199 | 0.000 |
| 9 | A | 35 | LEU | 0 | 0.059 | -0.099 | 4.242 | 0.420 | 0.574 | -0.002 | -0.063 | -0.091 | 0.000 |
| 10 | A | 35 | LEU | 0 | -0.070 | 0.091 | 3.499 | -0.285 | -0.082 | 0.009 | -0.059 | -0.153 | 0.000 |
| 11 | A | 36 | LEU | 0 | 0.087 | -0.095 | 5.929 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 36 | LEU | 0 | -0.106 | 0.100 | 8.172 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 37 | ALA | 0 | 0.115 | -0.129 | 8.242 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 37 | ALA | 0 | -0.044 | 0.148 | 8.876 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 38 | SER | 0 | -0.018 | -0.103 | 8.779 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 38 | SER | 0 | -0.037 | 0.067 | 8.642 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 39 | LEU | 0 | 0.019 | -0.120 | 10.427 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 39 | LEU | 0 | -0.095 | 0.097 | 10.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 40 | VAL | 0 | 0.079 | -0.083 | 12.870 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 40 | VAL | 0 | -0.061 | 0.117 | 13.983 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 41 | ALA | 0 | 0.102 | -0.074 | 15.350 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 41 | ALA | 0 | -0.073 | 0.091 | 16.260 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 42 | ASP | 0 | 0.060 | -0.132 | 17.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 42 | ASP | -1 | -0.917 | -0.794 | 19.867 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 43 | ASP | 0 | 0.117 | -0.072 | 19.992 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 43 | ASP | -1 | -1.004 | -0.856 | 20.171 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 44 | ARG | 0 | -0.005 | -0.129 | 22.141 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 44 | ARG | 1 | 0.909 | 1.062 | 24.849 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 45 | ALA | 0 | 0.187 | -0.078 | 23.353 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 45 | ALA | 0 | -0.102 | 0.114 | 26.714 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 46 | CYS | 0 | -0.068 | -0.149 | 22.976 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 46 | CYS | 0 | -0.097 | 0.107 | 21.423 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 47 | ARG | 0 | 0.223 | -0.064 | 22.858 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 47 | ARG | 1 | 0.766 | 1.026 | 24.179 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 48 | ILE | 0 | 0.056 | -0.124 | 18.625 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 48 | ILE | 0 | -0.068 | 0.112 | 16.533 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 49 | ALA | 0 | 0.106 | -0.095 | 19.410 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 49 | ALA | 0 | -0.051 | 0.119 | 20.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 50 | ASP | 0 | 0.056 | -0.114 | 15.211 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 50 | ASP | -1 | -0.893 | -0.811 | 12.941 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 51 | LEU | 0 | -0.032 | -0.140 | 16.236 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 51 | LEU | 0 | -0.101 | 0.079 | 17.478 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 52 | GLY | 0 | 0.136 | -0.010 | 14.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 53 | ALA | 0 | 0.112 | -0.022 | 13.100 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | ALA | 0 | -0.101 | 0.084 | 13.359 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | GLY | 0 | -0.080 | -0.144 | 11.262 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | ALA | 0 | 0.147 | 0.019 | 11.789 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | ALA | 0 | -0.086 | 0.120 | 12.917 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | GLY | 0 | 0.087 | -0.078 | 12.876 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | ALA | 0 | 0.171 | 0.008 | 8.168 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 57 | ALA | 0 | -0.119 | 0.108 | 7.410 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 58 | ALA | 0 | 0.014 | -0.099 | 8.667 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 58 | ALA | 0 | -0.076 | 0.078 | 8.932 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 59 | GLY | 0 | 0.072 | -0.086 | 9.491 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 60 | MET | 0 | 0.121 | 0.008 | 12.158 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | MET | 0 | -0.107 | 0.097 | 11.306 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | ALA | 0 | 0.115 | -0.095 | 9.125 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | ALA | 0 | -0.066 | 0.115 | 8.392 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | VAL | 0 | -0.017 | -0.115 | 10.498 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | VAL | 0 | -0.088 | 0.071 | 12.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | ALA | 0 | 0.085 | -0.093 | 13.328 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ALA | 0 | -0.041 | 0.116 | 15.727 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ALA | 0 | 0.045 | -0.103 | 13.558 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ALA | 0 | -0.069 | 0.096 | 12.698 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ARG | 0 | 0.059 | -0.062 | 14.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 65 | ARG | 1 | 0.732 | 0.988 | 12.238 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 66 | LEU | 0 | -0.004 | -0.114 | 15.201 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 66 | LEU | 0 | -0.098 | 0.085 | 16.231 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 67 | GLU | 0 | 0.144 | -0.113 | 18.198 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 67 | GLU | -1 | -0.983 | -0.838 | 21.160 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 68 | LYS | 0 | 0.032 | -0.097 | 20.960 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 68 | LYS | 1 | 0.780 | 1.011 | 23.501 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 69 | ALA | 0 | 0.090 | -0.104 | 19.278 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 69 | ALA | 0 | -0.080 | 0.098 | 18.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 70 | GLU | 0 | 0.139 | -0.105 | 20.787 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 70 | GLU | -1 | -1.064 | -0.853 | 23.487 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 71 | VAL | 0 | 0.044 | -0.110 | 17.941 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 71 | VAL | 0 | -0.098 | 0.083 | 15.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 72 | THR | 0 | 0.087 | -0.063 | 19.379 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 72 | THR | 0 | -0.038 | 0.078 | 21.352 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 73 | LEU | 0 | -0.015 | -0.115 | 17.345 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 73 | LEU | 0 | -0.038 | 0.111 | 14.862 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 74 | TYR | 0 | 0.106 | -0.079 | 18.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 74 | TYR | 0 | -0.120 | 0.038 | 19.774 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 75 | GLU | 0 | 0.086 | -0.106 | 18.367 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 75 | GLU | -1 | -0.943 | -0.828 | 16.358 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 76 | ARG | 0 | 0.114 | -0.056 | 19.989 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 76 | ARG | 1 | 0.848 | 1.031 | 21.730 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 77 | SER | 0 | -0.001 | -0.059 | 21.877 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 77 | SER | 0 | -0.061 | 0.044 | 22.074 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 78 | GLN | 0 | 0.228 | -0.065 | 22.744 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 78 | GLN | 0 | -0.072 | 0.125 | 26.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 79 | GLU | 0 | 0.072 | -0.120 | 23.203 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 79 | GLU | -1 | -1.044 | -0.861 | 22.389 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 80 | MET | 0 | 0.103 | -0.117 | 19.114 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 80 | MET | 0 | -0.135 | 0.110 | 15.595 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 81 | ALA | 0 | 0.122 | -0.087 | 18.844 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 81 | ALA | 0 | -0.046 | 0.103 | 22.253 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 82 | GLU | 0 | 0.077 | -0.118 | 20.786 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 82 | GLU | -1 | -0.935 | -0.776 | 23.441 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 83 | PHE | 0 | 0.087 | -0.098 | 18.551 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 83 | PHE | 0 | -0.104 | 0.074 | 14.075 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 84 | ALA | 0 | 0.098 | -0.109 | 16.327 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 84 | ALA | 0 | -0.056 | 0.119 | 16.677 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 85 | ARG | 0 | 0.052 | -0.101 | 17.314 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 85 | ARG | 1 | 0.690 | 0.968 | 21.497 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 86 | ARG | 0 | 0.076 | -0.108 | 20.393 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 86 | ARG | 1 | 0.687 | 0.975 | 20.288 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 87 | SER | 0 | 0.140 | -0.062 | 15.735 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 87 | SER | 0 | -0.083 | 0.058 | 13.826 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 88 | LEU | 0 | -0.006 | -0.123 | 16.905 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 88 | LEU | 0 | -0.077 | 0.102 | 16.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 89 | GLU | 0 | 0.112 | -0.085 | 18.203 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 89 | GLU | -1 | -0.955 | -0.799 | 21.472 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 90 | LEU | 0 | -0.004 | -0.149 | 18.185 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 90 | LEU | 0 | -0.086 | 0.113 | 15.851 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 91 | PRO | 0 | 0.004 | -0.121 | 19.322 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 92 | ASP | 0 | 0.083 | -0.009 | 16.578 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 92 | ASP | -1 | -1.019 | -0.854 | 14.566 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 93 | ASN | 0 | 0.048 | -0.078 | 16.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 93 | ASN | 0 | -0.128 | 0.053 | 14.290 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 94 | ALA | 0 | 0.163 | -0.090 | 17.030 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 94 | ALA | 0 | -0.077 | 0.102 | 21.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 95 | ALA | 0 | 0.057 | -0.119 | 19.359 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 95 | ALA | 0 | -0.087 | 0.105 | 18.354 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 96 | PHE | 0 | -0.004 | -0.111 | 17.758 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 96 | PHE | 0 | -0.059 | 0.093 | 13.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 97 | SER | 0 | 0.061 | -0.069 | 18.928 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 97 | SER | 0 | -0.004 | 0.090 | 19.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 98 | ALA | 0 | 0.105 | -0.088 | 19.786 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 98 | ALA | 0 | -0.091 | 0.092 | 24.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 99 | ARG | 0 | 0.024 | -0.085 | 21.305 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 99 | ARG | 1 | 0.740 | 1.012 | 18.682 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 100 | ILE | 0 | 0.128 | -0.120 | 18.714 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 100 | ILE | 0 | -0.151 | 0.088 | 15.893 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 101 | GLU | 0 | 0.099 | -0.135 | 20.057 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 101 | GLU | -1 | -1.017 | -0.819 | 23.237 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 102 | VAL | 0 | 0.027 | -0.106 | 20.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 102 | VAL | 0 | -0.097 | 0.084 | 18.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 103 | LEU | 0 | 0.053 | -0.146 | 21.236 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 103 | LEU | 0 | -0.048 | 0.154 | 23.326 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 104 | GLU | 0 | 0.088 | -0.097 | 22.406 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 104 | GLU | -1 | -0.931 | -0.816 | 24.261 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 105 | ALA | 0 | 0.069 | -0.114 | 23.688 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 105 | ALA | 0 | -0.040 | 0.114 | 24.213 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 106 | ASP | 0 | 0.141 | -0.116 | 23.455 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 106 | ASP | -1 | -0.968 | -0.798 | 25.551 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 107 | VAL | 0 | -0.009 | -0.129 | 22.223 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 107 | VAL | 0 | -0.022 | 0.136 | 20.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 108 | THR | 0 | 0.028 | -0.089 | 23.707 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 108 | THR | 0 | -0.037 | 0.058 | 23.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 109 | LEU | 0 | 0.050 | -0.118 | 25.694 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 109 | LEU | 0 | -0.055 | 0.150 | 28.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 110 | ARG | 0 | 0.060 | -0.101 | 28.657 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 110 | ARG | 1 | 0.858 | 1.062 | 30.666 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 111 | ALA | 0 | 0.122 | -0.036 | 31.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 111 | ALA | 0 | -0.129 | 0.016 | 34.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 112 | LYS | 0 | 0.086 | -0.070 | 33.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 112 | LYS | 1 | 0.933 | 1.070 | 37.233 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 113 | ALA | 0 | 0.228 | 0.007 | 33.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 113 | ALA | 0 | -0.096 | 0.068 | 32.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 114 | ARG | 0 | 0.125 | -0.069 | 29.766 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 114 | ARG | 1 | 0.777 | 1.044 | 27.475 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 115 | VAL | 0 | 0.117 | -0.078 | 29.877 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 115 | VAL | 0 | -0.083 | 0.091 | 32.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 116 | GLU | 0 | 0.030 | -0.121 | 31.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 116 | GLU | -1 | -1.023 | -0.872 | 34.190 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 117 | ALA | 0 | 0.031 | -0.091 | 29.349 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 117 | ALA | 0 | -0.063 | 0.080 | 28.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 118 | GLY | 0 | 0.000 | -0.089 | 28.141 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 119 | LEU | 0 | 0.012 | -0.004 | 26.478 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 119 | LEU | 0 | -0.103 | 0.085 | 23.510 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 120 | PRO | 0 | 0.004 | -0.107 | 26.731 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 121 | ASP | 0 | 0.168 | -0.011 | 28.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 121 | ASP | -1 | -1.010 | -0.860 | 32.154 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 122 | GLU | 0 | -0.058 | -0.120 | 29.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 122 | GLU | -1 | -1.060 | -0.893 | 30.964 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 123 | HIS | 0 | 0.140 | -0.105 | 28.020 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 123 | HIS | 0 | -0.056 | 0.127 | 26.034 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 124 | PHE | 0 | 0.038 | -0.134 | 23.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 124 | PHE | 0 | -0.064 | 0.136 | 22.670 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 125 | HIS | 0 | 0.117 | -0.123 | 23.765 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 125 | HIS | 0 | -0.058 | 0.125 | 23.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 126 | HIS | 0 | 0.042 | -0.087 | 19.198 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 126 | HIS | 0 | -0.057 | 0.059 | 18.185 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 127 | VAL | 0 | 0.054 | -0.078 | 18.796 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 127 | VAL | 0 | -0.054 | 0.086 | 18.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 128 | ILE | 0 | 0.032 | -0.081 | 14.131 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 128 | ILE | 0 | -0.043 | 0.089 | 12.226 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 129 | MET | 0 | 0.084 | -0.072 | 13.899 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 129 | MET | 0 | -0.116 | 0.081 | 14.863 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 130 | ASN | 0 | 0.111 | -0.129 | 10.415 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 130 | ASN | 0 | -0.116 | 0.100 | 8.064 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 131 | PRO | 0 | -0.007 | -0.083 | 11.808 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 132 | PRO | 0 | 0.004 | 0.008 | 13.371 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 133 | TYR | 0 | -0.060 | -0.030 | 14.215 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 133 | TYR | 0 | 0.062 | 0.024 | 9.184 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 155 | GLY | 0 | 0.039 | 0.010 | 21.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 156 | LEU | 0 | 0.046 | -0.062 | 19.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 156 | LEU | 0 | -0.039 | 0.142 | 18.409 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 157 | PHE | 0 | 0.079 | -0.074 | 19.905 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 157 | PHE | 0 | -0.072 | 0.084 | 14.780 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 158 | GLU | 0 | 0.169 | -0.082 | 20.568 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 158 | GLU | -1 | -0.912 | -0.790 | 25.253 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 159 | ASP | 0 | 0.020 | -0.139 | 24.127 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 159 | ASP | -1 | -0.893 | -0.814 | 23.724 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 160 | TRP | 0 | 0.108 | -0.094 | 20.212 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 160 | TRP | 0 | -0.067 | 0.100 | 15.693 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 161 | ILE | 0 | 0.123 | -0.060 | 21.658 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 161 | ILE | 0 | -0.082 | 0.091 | 19.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 162 | ARG | 0 | 0.086 | -0.108 | 22.282 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 162 | ARG | 1 | 0.662 | 0.993 | 26.405 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 163 | THR | 0 | -0.035 | -0.114 | 24.552 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 163 | THR | 0 | -0.071 | 0.053 | 23.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 164 | ALA | 0 | 0.167 | -0.079 | 21.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 164 | ALA | 0 | -0.067 | 0.094 | 20.905 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 165 | SER | 0 | 0.042 | -0.053 | 22.906 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 165 | SER | 0 | -0.069 | 0.032 | 25.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 166 | ALA | 0 | 0.046 | -0.080 | 25.873 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 166 | ALA | 0 | -0.094 | 0.062 | 28.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 167 | ILE | 0 | 0.048 | -0.079 | 25.796 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 167 | ILE | 0 | -0.079 | 0.094 | 22.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 168 | MET | 0 | 0.146 | -0.071 | 24.933 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 168 | MET | 0 | -0.151 | 0.114 | 20.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 169 | VAL | 0 | 0.017 | -0.120 | 25.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 169 | VAL | 0 | -0.068 | 0.103 | 26.378 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 170 | SER | 0 | 0.071 | -0.082 | 27.461 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 170 | SER | 0 | -0.048 | 0.070 | 31.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 171 | GLY | 0 | -0.077 | -0.117 | 27.661 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 172 | GLY | 0 | 0.038 | 0.013 | 24.513 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 173 | GLN | 0 | 0.136 | -0.026 | 20.381 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 173 | GLN | 0 | -0.134 | 0.098 | 16.694 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 174 | LEU | 0 | 0.133 | -0.106 | 18.999 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 174 | LEU | 0 | -0.147 | 0.093 | 17.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 175 | SER | 0 | -0.026 | -0.109 | 14.664 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 175 | SER | 0 | 0.031 | 0.093 | 13.692 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 176 | LEU | 0 | 0.066 | -0.069 | 12.803 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 176 | LEU | 0 | -0.090 | 0.078 | 13.362 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 177 | ILE | 0 | 0.097 | -0.077 | 8.908 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 177 | ILE | 0 | -0.077 | 0.098 | 6.003 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 178 | SER | 0 | -0.039 | -0.086 | 10.365 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 178 | SER | 0 | 0.005 | 0.049 | 12.840 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 179 | ARG | 0 | 0.106 | -0.107 | 10.165 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 179 | ARG | 1 | 0.847 | 1.079 | 11.057 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 180 | PRO | 0 | 0.046 | -0.057 | 11.370 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 181 | GLN | 0 | 0.059 | -0.004 | 14.391 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 181 | GLN | 0 | -0.005 | 0.111 | 14.471 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 182 | SER | 0 | -0.026 | -0.094 | 15.894 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 182 | SER | 0 | 0.001 | 0.083 | 15.662 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 183 | VAL | 0 | 0.064 | -0.077 | 17.417 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 183 | VAL | 0 | -0.018 | 0.113 | 17.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 184 | ALA | 0 | 0.090 | -0.109 | 18.770 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 184 | ALA | 0 | -0.045 | 0.106 | 22.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 185 | GLU | 0 | 0.090 | -0.124 | 21.095 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 185 | GLU | -1 | -0.950 | -0.812 | 19.878 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 186 | ILE | 0 | 0.056 | -0.088 | 18.836 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 186 | ILE | 0 | -0.091 | 0.094 | 15.669 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 187 | ILE | 0 | 0.114 | -0.084 | 20.216 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 187 | ILE | 0 | -0.093 | 0.083 | 21.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 188 | ALA | 0 | 0.051 | -0.119 | 22.958 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 188 | ALA | 0 | -0.069 | 0.106 | 25.222 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 189 | ALA | 0 | 0.067 | -0.098 | 23.133 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 189 | ALA | 0 | -0.063 | 0.119 | 22.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 190 | CYS | 0 | 0.009 | -0.142 | 23.744 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 190 | CYS | 0 | -0.111 | 0.115 | 21.704 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 191 | GLY | 0 | 0.054 | -0.067 | 24.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 192 | SER | 0 | -0.061 | 0.004 | 28.210 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 192 | SER | 0 | -0.045 | 0.058 | 31.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 193 | ARG | 0 | 0.047 | -0.098 | 27.198 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 193 | ARG | 1 | 0.730 | 0.965 | 26.260 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 194 | PHE | 0 | 0.065 | -0.111 | 24.003 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 194 | PHE | 0 | -0.030 | 0.120 | 23.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 195 | GLY | 0 | 0.032 | -0.062 | 25.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 196 | GLY | 0 | -0.012 | -0.035 | 24.424 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 197 | LEU | 0 | 0.136 | 0.005 | 21.322 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 197 | LEU | 0 | -0.085 | 0.112 | 20.714 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 198 | GLU | 0 | 0.025 | -0.125 | 19.146 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 198 | GLU | -1 | -0.848 | -0.756 | 18.465 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 199 | ILE | 0 | 0.097 | -0.108 | 16.398 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 199 | ILE | 0 | -0.102 | 0.107 | 16.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 200 | THR | 0 | -0.006 | -0.102 | 13.923 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 200 | THR | 0 | 0.011 | 0.118 | 12.667 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 201 | LEU | 0 | 0.072 | -0.092 | 12.368 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 201 | LEU | 0 | -0.024 | 0.113 | 13.805 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 202 | ILE | 0 | 0.114 | -0.083 | 8.645 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 202 | ILE | 0 | -0.103 | 0.101 | 6.618 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 203 | HIS | 0 | 0.059 | -0.105 | 10.087 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 203 | HIS | 0 | -0.086 | 0.081 | 12.861 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 204 | PRO | 0 | 0.018 | -0.086 | 9.226 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 205 | ARG | 0 | 0.069 | 0.011 | 10.259 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 205 | ARG | 1 | 0.856 | 1.039 | 11.754 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 206 | PRO | 0 | -0.017 | -0.114 | 13.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 207 | GLY | 0 | -0.004 | -0.003 | 17.098 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 208 | GLU | 0 | 0.104 | 0.004 | 15.087 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 208 | GLU | -1 | -0.952 | -0.820 | 13.732 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 209 | ASP | 0 | 0.143 | -0.114 | 15.587 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 209 | ASP | -1 | -0.998 | -0.824 | 15.462 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 210 | ALA | 0 | 0.042 | -0.098 | 12.407 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 210 | ALA | 0 | -0.073 | 0.082 | 12.680 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 211 | VAL | 0 | 0.029 | -0.107 | 9.254 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 211 | VAL | 0 | -0.071 | 0.114 | 7.540 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 212 | ARG | 0 | -0.002 | -0.151 | 7.547 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 212 | ARG | 1 | 0.841 | 1.030 | 5.559 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 213 | MET | 0 | 0.112 | -0.080 | 8.983 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 213 | MET | 0 | -0.135 | 0.098 | 12.656 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 214 | LEU | 0 | 0.120 | -0.113 | 11.025 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 214 | LEU | 0 | -0.056 | 0.124 | 8.176 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 215 | VAL | 0 | 0.047 | -0.084 | 11.790 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 215 | VAL | 0 | -0.091 | 0.082 | 14.721 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 216 | THR | 0 | 0.063 | -0.082 | 15.225 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 216 | THR | 0 | -0.011 | 0.116 | 15.166 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 217 | ALA | 0 | 0.085 | -0.104 | 17.416 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 217 | ALA | 0 | -0.074 | 0.105 | 20.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 218 | ILE | 0 | 0.111 | -0.092 | 21.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 218 | ILE | 0 | -0.136 | 0.104 | 22.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 219 | LYS | 0 | 0.168 | -0.131 | 24.075 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 219 | LYS | 1 | 0.798 | 1.104 | 25.578 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 220 | GLY | 0 | -0.034 | -0.113 | 26.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 221 | SER | 0 | 0.031 | -0.003 | 27.782 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 221 | SER | 0 | -0.051 | 0.078 | 26.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 222 | ARG | 0 | 0.060 | -0.067 | 29.063 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 222 | ARG | 1 | 0.910 | 1.061 | 32.632 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 223 | ALA | 0 | 0.068 | -0.098 | 28.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 223 | ALA | 0 | -0.073 | 0.107 | 27.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 224 | ARG | 0 | 0.108 | -0.076 | 27.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 224 | ARG | 1 | 0.868 | 1.059 | 27.442 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 225 | LEU | 0 | 0.072 | -0.085 | 23.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 225 | LEU | 0 | -0.060 | 0.110 | 22.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 226 | THR | 0 | -0.084 | -0.151 | 22.599 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 226 | THR | 0 | -0.008 | 0.081 | 22.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 227 | PHE | 0 | 0.083 | -0.052 | 19.475 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 227 | PHE | 0 | -0.050 | 0.087 | 18.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 228 | ARG | 0 | 0.025 | -0.134 | 17.909 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 228 | ARG | 1 | 0.819 | 1.036 | 17.008 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 229 | ALA | 0 | 0.100 | -0.097 | 18.107 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 229 | ALA | 0 | -0.078 | 0.111 | 18.401 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 230 | PRO | 0 | -0.060 | -0.110 | 14.523 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 231 | LEU | 0 | 0.098 | -0.012 | 11.035 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 231 | LEU | 0 | -0.041 | 0.126 | 9.512 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 232 | ILE | 0 | 0.044 | -0.111 | 11.295 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 232 | ILE | 0 | -0.054 | 0.131 | 13.227 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 233 | MET | 0 | 0.100 | -0.088 | 8.186 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 233 | MET | 0 | -0.120 | 0.089 | 5.918 | -0.331 | -0.296 | -0.001 | -0.004 | -0.029 | 0.000 |
| 344 | A | 234 | HIS | 0 | 0.077 | -0.107 | 9.319 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 234 | HIS | 1 | 0.782 | 1.000 | 8.213 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 235 | GLU | 0 | 0.129 | -0.087 | 12.250 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 235 | GLU | -1 | -0.943 | -0.825 | 15.876 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 236 | THR | 0 | -0.002 | -0.103 | 15.846 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 236 | THR | 0 | -0.015 | 0.073 | 19.046 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 237 | GLY | 0 | -0.015 | -0.089 | 17.914 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 238 | SER | 0 | -0.003 | 0.009 | 16.717 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 238 | SER | 0 | -0.050 | 0.099 | 14.856 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 239 | HIS | 0 | 0.114 | -0.113 | 13.882 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 239 | HIS | 0 | -0.071 | 0.098 | 13.935 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 240 | ALA | 0 | 0.115 | -0.105 | 12.135 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 240 | ALA | 0 | -0.049 | 0.139 | 13.241 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 241 | PHE | 0 | 0.004 | -0.107 | 8.928 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 241 | PHE | 0 | -0.079 | 0.097 | 5.847 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 242 | THR | 0 | 0.041 | -0.074 | 10.264 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 242 | THR | 0 | -0.028 | 0.071 | 11.735 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 243 | PRO | 0 | 0.038 | -0.082 | 11.245 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 244 | PHE | 0 | 0.132 | 0.050 | 12.438 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 244 | PHE | 0 | -0.065 | 0.081 | 12.771 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 245 | VAL | 0 | 0.066 | -0.093 | 8.633 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 245 | VAL | 0 | -0.059 | 0.089 | 6.532 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 246 | ASP | 0 | 0.116 | -0.094 | 7.474 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 246 | ASP | -1 | -0.951 | -0.843 | 9.773 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 247 | ASP | 0 | 0.053 | -0.122 | 8.963 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 247 | ASP | -1 | -0.918 | -0.788 | 12.165 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 248 | LEU | 0 | 0.021 | -0.116 | 8.238 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 248 | LEU | 0 | -0.090 | 0.092 | 7.646 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 249 | ASN | 0 | 0.110 | -0.062 | 5.013 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 249 | ASN | 0 | -0.142 | 0.051 | 3.094 | -0.380 | 0.524 | 0.139 | -0.441 | -0.602 | -0.004 |
| 374 | A | 250 | ASN | 0 | 0.008 | -0.114 | 5.734 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 250 | ASN | 0 | -0.146 | 0.046 | 9.029 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 251 | GLY | 0 | 0.025 | -0.081 | 8.749 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 252 | ARG | 0 | 0.077 | 0.004 | 10.666 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 252 | ARG | 1 | 0.718 | 0.981 | 12.068 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 253 | ALA | 0 | 0.071 | -0.105 | 11.939 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 253 | ALA | 0 | -0.069 | 0.102 | 12.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 254 | ALA | 0 | 0.092 | -0.099 | 11.750 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 254 | ALA | 0 | -0.067 | 0.113 | 14.648 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 255 | TYR | 0 | 0.021 | -0.139 | 12.515 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 255 | TYR | 0 | -0.112 | 0.070 | 11.854 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 256 | ALA | 0 | 0.115 | -0.092 | 13.666 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 256 | ALA | 0 | -0.052 | 0.109 | 18.086 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 257 | ARG | 0 | 0.092 | -0.108 | 17.202 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 257 | ARG | 1 | 0.741 | 1.013 | 18.401 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 258 | ASN | 0 | 0.092 | -0.096 | 19.386 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 258 | ASN | 0 | -0.162 | 0.044 | 21.808 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 259 | VAL | 0 | -0.072 | -0.114 | 22.265 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 259 | VAL | 0 | 0.025 | 0.022 | 25.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |