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: K2513
Calculation Name: 3GA2-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3GA2
Chain ID: A
UniProt ID: P96724
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 | OptHSide |
| 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 | 448 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3106852.731746 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3012471.874754 |
| FMO2-HF: Total energy | -94380.856993 |
| FMO2-MP2: Total energy | -94655.149213 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
| -11.383 | -23.051 | 36.235 | -14.298 | -10.27 | -0.076 |
Interaction energy analysis for fragmet #1(A:1: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 | 2 | LYS | 1 | 0.867 | 1.046 | 3.990 | -1.875 | -1.474 | 0.000 | -0.194 | -0.207 | 0.001 |
| 5 | A | 3 | VAL | 0 | 0.034 | -0.115 | 3.814 | -4.061 | -2.044 | -0.007 | -1.335 | -0.674 | 0.009 |
| 6 | A | 3 | VAL | 0 | -0.054 | 0.117 | 4.610 | 0.034 | 0.114 | -0.001 | -0.022 | -0.057 | 0.000 |
| 7 | A | 4 | PHE | 0 | 0.079 | -0.111 | 6.397 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 4 | PHE | 0 | -0.118 | 0.097 | 8.534 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 5 | ASP | 0 | 0.135 | -0.098 | 10.079 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 5 | ASP | -1 | -1.015 | -0.840 | 12.149 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 6 | VAL | 0 | 0.025 | -0.118 | 12.601 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 6 | VAL | 0 | -0.160 | 0.075 | 12.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | HIS | 0 | 0.085 | -0.042 | 15.060 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 7 | HIS | 1 | 0.683 | 0.898 | 17.395 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 8 | LYS | 0 | 0.160 | -0.039 | 15.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 8 | LYS | 1 | 0.818 | 1.040 | 18.604 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 9 | PHE | 0 | 0.026 | -0.105 | 18.076 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 9 | PHE | 0 | -0.050 | 0.123 | 13.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 10 | ASP | 0 | 0.219 | -0.104 | 19.172 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 10 | ASP | -1 | -0.929 | -0.812 | 21.101 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 11 | MET | 0 | -0.018 | -0.153 | 22.617 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 11 | MET | 0 | -0.102 | 0.119 | 21.614 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 12 | LYS | 0 | 0.102 | -0.032 | 24.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 12 | LYS | 1 | 0.761 | 0.979 | 26.898 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 13 | LYS | 0 | 0.202 | -0.026 | 27.970 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 13 | LYS | 1 | 0.779 | 0.997 | 30.987 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 14 | GLU | 0 | 0.118 | -0.145 | 28.753 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 14 | GLU | -1 | -0.943 | -0.809 | 30.480 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 15 | GLN | 0 | 0.099 | -0.097 | 29.069 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 15 | GLN | 0 | -0.096 | 0.089 | 31.221 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 16 | ASP | 0 | 0.022 | -0.092 | 27.143 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 16 | ASP | -1 | -0.872 | -0.801 | 26.200 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 17 | PHE | 0 | 0.078 | -0.101 | 24.353 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 17 | PHE | 0 | -0.051 | 0.102 | 22.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 18 | LEU | 0 | 0.039 | -0.127 | 24.878 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 18 | LEU | 0 | -0.034 | 0.127 | 28.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 19 | GLN | 0 | 0.117 | -0.086 | 27.026 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 19 | GLN | 0 | -0.084 | 0.113 | 26.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 20 | VAL | 0 | 0.079 | -0.099 | 22.438 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 20 | VAL | 0 | -0.078 | 0.100 | 20.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 21 | GLN | 0 | 0.073 | -0.096 | 22.479 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 21 | GLN | 0 | -0.066 | 0.064 | 22.712 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 22 | PHE | 0 | 0.056 | -0.074 | 23.534 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 22 | PHE | 0 | -0.068 | 0.081 | 27.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 23 | ASN | 0 | 0.119 | -0.040 | 23.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 23 | ASN | 0 | -0.147 | 0.039 | 23.323 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 24 | LEU | 0 | 0.079 | -0.109 | 19.920 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 24 | LEU | 0 | -0.080 | 0.087 | 17.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 25 | LYS | 0 | 0.207 | -0.052 | 20.962 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 25 | LYS | 1 | 0.796 | 1.037 | 24.106 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 26 | ASN | 0 | 0.031 | -0.091 | 23.202 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 26 | ASN | 0 | -0.146 | 0.056 | 25.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 27 | ARG | 0 | 0.079 | -0.072 | 20.383 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 27 | ARG | 1 | 0.819 | 1.018 | 16.667 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 28 | ILE | 0 | 0.087 | -0.087 | 19.609 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 28 | ILE | 0 | -0.099 | 0.090 | 20.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 29 | ASN | 0 | 0.090 | -0.074 | 19.530 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 29 | ASN | 0 | -0.070 | 0.103 | 19.245 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 30 | LEU | 0 | 0.003 | -0.102 | 19.489 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 30 | LEU | 0 | -0.078 | 0.092 | 19.843 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 31 | SER | 0 | 0.092 | -0.077 | 21.739 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 31 | SER | 0 | -0.074 | 0.038 | 22.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 32 | PRO | 0 | -0.041 | -0.114 | 17.878 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 33 | THR | 0 | 0.096 | 0.046 | 20.327 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 33 | THR | 0 | -0.055 | 0.058 | 23.099 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 34 | ILE | 0 | 0.020 | -0.108 | 17.975 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 34 | ILE | 0 | -0.092 | 0.100 | 16.145 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 35 | HIS | 0 | 0.100 | -0.135 | 19.484 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 35 | HIS | 0 | -0.058 | 0.126 | 21.704 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 36 | PRO | 0 | 0.031 | -0.096 | 19.442 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 37 | ASP | 0 | 0.073 | 0.015 | 19.236 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 37 | ASP | -1 | -0.961 | -0.860 | 22.695 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 38 | SER | 0 | 0.030 | -0.063 | 19.193 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 38 | SER | 0 | -0.101 | 0.028 | 18.849 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 39 | ILE | 0 | 0.007 | -0.106 | 15.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 39 | ILE | 0 | -0.124 | 0.084 | 14.085 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 40 | ASN | 0 | 0.181 | -0.047 | 13.490 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 40 | ASN | 0 | -0.138 | 0.038 | 12.412 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 41 | THR | 0 | -0.017 | -0.080 | 11.023 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 41 | THR | 0 | -0.007 | 0.078 | 10.040 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 42 | THR | 0 | -0.046 | -0.083 | 11.939 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 42 | THR | 0 | 0.010 | 0.067 | 13.939 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 43 | ALA | 0 | 0.134 | -0.086 | 9.615 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 43 | ALA | 0 | -0.075 | 0.114 | 9.045 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 44 | GLY | 0 | -0.067 | -0.124 | 11.080 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 45 | VAL | 0 | 0.093 | -0.014 | 12.159 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 45 | VAL | 0 | -0.117 | 0.094 | 10.324 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 46 | ASP | 0 | 0.128 | -0.096 | 12.941 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 46 | ASP | -1 | -0.893 | -0.800 | 16.536 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 47 | LEU | 0 | 0.084 | -0.134 | 14.571 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 47 | LEU | 0 | -0.152 | 0.093 | 14.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 48 | ALA | 0 | 0.110 | -0.090 | 16.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 48 | ALA | 0 | -0.073 | 0.133 | 19.680 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 49 | TYR | 0 | 0.053 | -0.137 | 19.695 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 49 | TYR | 0 | -0.108 | 0.057 | 19.619 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 50 | TRP | 0 | 0.013 | -0.118 | 22.318 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 50 | TRP | 0 | -0.034 | 0.096 | 19.876 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 51 | GLU | 0 | 0.084 | -0.093 | 25.295 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 51 | GLU | -1 | -1.006 | -0.844 | 29.541 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 52 | GLN | 0 | 0.050 | -0.121 | 26.689 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 52 | GLN | 0 | -0.134 | 0.067 | 25.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 53 | ASP | 0 | 0.070 | -0.111 | 28.026 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 53 | ASP | -1 | -0.914 | -0.803 | 28.989 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 54 | GLY | 0 | 0.006 | -0.098 | 30.557 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 55 | GLU | 0 | -0.029 | -0.086 | 27.006 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 55 | GLU | -1 | -0.910 | -0.795 | 26.193 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 56 | PRO | 0 | -0.031 | -0.103 | 24.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 57 | TYR | 0 | 0.041 | -0.020 | 21.398 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 57 | TYR | 0 | -0.076 | 0.112 | 20.801 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 58 | GLY | 0 | 0.048 | -0.100 | 18.632 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 59 | VAL | 0 | 0.068 | -0.029 | 15.719 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 59 | VAL | 0 | -0.081 | 0.113 | 15.246 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 60 | CYS | 0 | 0.110 | -0.098 | 12.472 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 60 | CYS | 0 | -0.129 | 0.083 | 11.712 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 61 | CYS | 0 | 0.082 | -0.095 | 11.878 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 61 | CYS | 0 | -0.131 | 0.102 | 13.537 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 62 | ILE | 0 | 0.126 | -0.068 | 8.723 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 62 | ILE | 0 | -0.089 | 0.102 | 6.555 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 63 | ILE | 0 | 0.044 | -0.122 | 10.195 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 63 | ILE | 0 | -0.100 | 0.106 | 13.051 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 64 | VAL | 0 | 0.109 | -0.095 | 9.776 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 64 | VAL | 0 | -0.052 | 0.125 | 7.637 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 65 | ILE | 0 | 0.023 | -0.082 | 11.091 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 65 | ILE | 0 | -0.095 | 0.066 | 14.889 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 66 | ASP | 0 | 0.161 | -0.108 | 13.284 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 66 | ASP | -1 | -0.918 | -0.801 | 15.929 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 67 | ALA | 0 | 0.030 | -0.139 | 15.221 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 67 | ALA | 0 | -0.048 | 0.127 | 15.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 68 | ASP | 0 | 0.081 | -0.127 | 16.676 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 68 | ASP | -1 | -1.002 | -0.813 | 19.698 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 69 | THR | 0 | -0.018 | -0.137 | 19.485 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 69 | THR | 0 | -0.044 | 0.052 | 19.808 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 70 | LYS | 0 | -0.018 | -0.085 | 18.350 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 70 | LYS | 1 | 0.713 | 0.962 | 19.655 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 71 | GLU | 0 | 0.108 | -0.133 | 18.493 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 71 | GLU | -1 | -0.917 | -0.785 | 18.449 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 72 | VAL | 0 | 0.110 | -0.085 | 15.035 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 72 | VAL | 0 | -0.126 | 0.067 | 14.010 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 73 | ILE | 0 | -0.016 | -0.122 | 12.766 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 73 | ILE | 0 | -0.053 | 0.125 | 10.821 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 74 | GLU | 0 | 0.104 | -0.128 | 9.030 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 74 | GLU | -1 | -0.785 | -0.716 | 6.118 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 75 | LYS | 0 | 0.004 | -0.116 | 10.458 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 75 | LYS | 1 | 0.787 | 0.985 | 12.504 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 76 | VAL | 0 | -0.012 | -0.109 | 7.907 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 76 | VAL | 0 | -0.009 | 0.151 | 6.115 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 77 | HIS | 0 | 0.053 | -0.090 | 9.431 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 77 | HIS | 0 | -0.005 | 0.086 | 12.505 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 78 | SER | 0 | 0.030 | -0.079 | 10.546 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 78 | SER | 0 | -0.038 | 0.076 | 9.866 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 79 | MET | 0 | 0.073 | -0.111 | 11.690 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 79 | MET | 0 | -0.086 | 0.110 | 15.766 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 80 | GLY | 0 | -0.007 | -0.100 | 15.412 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 81 | ARG | 0 | 0.150 | 0.013 | 17.689 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 81 | ARG | 1 | 0.808 | 1.072 | 21.693 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 82 | ILE | 0 | 0.021 | -0.117 | 19.672 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 82 | ILE | 0 | -0.104 | 0.115 | 17.700 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 83 | SER | 0 | 0.049 | -0.115 | 20.571 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 83 | SER | 0 | -0.045 | 0.078 | 21.363 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 84 | VAL | 0 | 0.087 | -0.110 | 22.540 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 84 | VAL | 0 | -0.047 | 0.138 | 26.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 85 | PRO | 0 | -0.069 | -0.142 | 25.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 86 | TYR | 0 | 0.138 | 0.039 | 26.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 86 | TYR | 0 | -0.072 | 0.095 | 28.505 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 87 | VAL | 0 | -0.002 | -0.105 | 28.066 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 87 | VAL | 0 | -0.054 | 0.104 | 26.830 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 88 | SER | 0 | 0.006 | -0.139 | 28.428 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 88 | SER | 0 | 0.007 | 0.122 | 30.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 89 | GLY | 0 | 0.017 | -0.097 | 27.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 90 | PHE | 0 | -0.030 | -0.007 | 23.916 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 90 | PHE | 0 | -0.059 | 0.104 | 23.466 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 91 | LEU | 0 | 0.197 | -0.105 | 22.155 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 91 | LEU | 0 | -0.086 | 0.122 | 20.765 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 92 | ALA | 0 | 0.194 | -0.055 | 18.363 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 92 | ALA | 0 | -0.077 | 0.102 | 18.163 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 93 | PHE | 0 | 0.020 | -0.099 | 17.263 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 93 | PHE | 0 | -0.097 | 0.069 | 20.269 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 94 | ARG | 0 | 0.073 | -0.091 | 17.940 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 94 | ARG | 1 | 0.831 | 1.069 | 20.456 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 95 | GLU | 0 | 0.096 | -0.130 | 16.322 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 95 | GLU | -1 | -0.866 | -0.791 | 15.794 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 96 | LEU | 0 | 0.055 | -0.076 | 13.097 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 96 | LEU | 0 | -0.121 | 0.083 | 12.937 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 97 | PRO | 0 | 0.029 | -0.105 | 11.675 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 98 | LEU | 0 | 0.074 | -0.004 | 11.251 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 98 | LEU | 0 | -0.028 | 0.121 | 13.030 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 99 | ILE | 0 | 0.153 | -0.066 | 10.095 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 99 | ILE | 0 | -0.121 | 0.082 | 9.434 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 100 | ILE | 0 | 0.058 | -0.093 | 7.454 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 100 | ILE | 0 | -0.123 | 0.078 | 7.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 101 | GLU | 0 | 0.093 | -0.092 | 6.170 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 101 | GLU | -1 | -0.968 | -0.834 | 9.466 | 0.984 | 0.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 102 | ALA | 0 | 0.124 | -0.073 | 6.448 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 102 | ALA | 0 | -0.055 | 0.086 | 8.037 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 103 | ALA | 0 | 0.130 | -0.075 | 4.182 | -0.024 | 0.428 | -0.001 | -0.276 | -0.174 | 0.000 |
| 196 | A | 103 | ALA | 0 | -0.087 | 0.084 | 4.378 | -0.044 | -0.002 | -0.001 | -0.018 | -0.024 | 0.000 |
| 197 | A | 104 | LYS | 0 | 0.073 | -0.069 | 1.802 | -4.072 | -11.644 | 15.082 | -4.992 | -2.518 | -0.030 |
| 198 | A | 104 | LYS | 1 | 0.736 | 0.975 | 4.634 | -1.689 | -1.591 | -0.001 | -0.037 | -0.060 | 0.000 |
| 199 | A | 105 | LYS | 0 | 0.061 | -0.077 | 3.202 | 4.653 | 5.166 | 0.470 | -0.024 | -0.960 | 0.000 |
| 200 | A | 105 | LYS | 1 | 0.773 | 0.988 | 5.935 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 106 | LEU | 0 | 0.024 | -0.109 | 2.720 | 1.401 | 1.382 | 0.316 | 0.433 | -0.730 | 0.000 |
| 202 | A | 106 | LEU | 0 | -0.151 | 0.062 | 2.412 | -0.442 | -0.325 | 1.756 | -0.910 | -0.964 | 0.006 |
| 203 | A | 107 | GLU | 0 | 0.128 | -0.088 | 1.718 | -3.433 | -11.687 | 18.607 | -6.895 | -3.458 | -0.061 |
| 204 | A | 107 | GLU | -1 | -1.013 | -0.849 | 5.744 | 0.821 | 0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 108 | THR | 0 | -0.057 | -0.088 | 4.409 | 0.396 | 0.480 | -0.002 | -0.010 | -0.072 | 0.000 |
| 206 | A | 108 | THR | 0 | -0.086 | 0.005 | 6.421 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 109 | GLU | 0 | 0.145 | -0.106 | 3.826 | -2.332 | -2.112 | 0.012 | 0.004 | -0.236 | -0.001 |
| 208 | A | 109 | GLU | -1 | -0.982 | -0.803 | 3.771 | -1.752 | -1.672 | 0.007 | -0.002 | -0.084 | 0.000 |
| 209 | A | 110 | PRO | 0 | -0.025 | -0.118 | 4.687 | 0.658 | 0.704 | -0.001 | -0.014 | -0.032 | 0.000 |
| 210 | A | 111 | ASP | 0 | 0.022 | -0.027 | 7.321 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 111 | ASP | -1 | -0.810 | -0.770 | 10.760 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 112 | VAL | 0 | 0.049 | -0.111 | 10.026 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 112 | VAL | 0 | -0.069 | 0.113 | 12.916 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 113 | PHE | 0 | 0.036 | -0.106 | 10.435 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 113 | PHE | 0 | -0.072 | 0.089 | 5.126 | 0.143 | 0.170 | -0.001 | -0.006 | -0.020 | 0.000 |
| 216 | A | 114 | LEU | 0 | 0.095 | -0.109 | 11.341 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 114 | LEU | 0 | -0.063 | 0.102 | 14.173 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 115 | PHE | 0 | 0.075 | -0.089 | 14.559 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 115 | PHE | 0 | -0.101 | 0.078 | 11.112 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 116 | ASP | 0 | 0.113 | -0.090 | 15.967 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 116 | ASP | -1 | -0.866 | -0.760 | 18.505 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 117 | GLY | 0 | -0.053 | -0.141 | 18.757 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 118 | ASN | 0 | 0.044 | 0.026 | 20.189 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 118 | ASN | 0 | -0.096 | 0.055 | 23.126 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 119 | GLY | 0 | 0.028 | -0.099 | 19.622 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 120 | TYR | 0 | 0.119 | 0.002 | 20.322 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 120 | TYR | 0 | -0.099 | 0.086 | 22.132 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 121 | LEU | 0 | 0.164 | -0.096 | 22.946 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 121 | LEU | 0 | -0.159 | 0.115 | 25.050 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 122 | HIS | 0 | 0.080 | -0.128 | 24.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 122 | HIS | 0 | -0.073 | 0.109 | 24.189 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 123 | TYR | 0 | 0.067 | -0.073 | 26.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 123 | TYR | 0 | -0.064 | 0.084 | 28.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 124 | ASN | 0 | 0.075 | -0.046 | 26.849 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 124 | ASN | 0 | -0.120 | 0.057 | 26.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 125 | HIS | 0 | 0.065 | -0.079 | 24.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 125 | HIS | 1 | 0.757 | 1.000 | 24.253 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 126 | MET | 0 | 0.149 | -0.092 | 21.315 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 126 | MET | 0 | -0.199 | 0.117 | 18.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 127 | GLY | 0 | 0.028 | -0.107 | 21.173 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 128 | VAL | 0 | 0.101 | -0.007 | 17.572 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 128 | VAL | 0 | -0.027 | 0.133 | 15.427 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 129 | ALA | 0 | 0.127 | -0.091 | 15.365 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 129 | ALA | 0 | -0.055 | 0.117 | 16.394 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 130 | THR | 0 | 0.076 | -0.088 | 15.010 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 130 | THR | 0 | -0.095 | 0.058 | 18.640 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 131 | HIS | 0 | 0.092 | -0.057 | 15.848 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 131 | HIS | 0 | -0.125 | 0.055 | 16.359 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 132 | ALA | 0 | 0.078 | -0.119 | 12.746 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 132 | ALA | 0 | -0.021 | 0.127 | 11.686 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 133 | ALA | 0 | 0.063 | -0.129 | 11.134 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 133 | ALA | 0 | -0.023 | 0.136 | 13.243 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 134 | PHE | 0 | 0.015 | -0.081 | 11.243 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 134 | PHE | 0 | -0.125 | 0.056 | 14.406 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 135 | PHE | 0 | 0.105 | -0.089 | 10.445 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 135 | PHE | 0 | -0.086 | 0.065 | 9.732 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 136 | LEU | 0 | 0.088 | -0.103 | 6.734 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 136 | LEU | 0 | -0.070 | 0.113 | 5.985 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 137 | GLY | 0 | -0.029 | -0.106 | 6.821 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 138 | LYS | 0 | 0.017 | -0.025 | 8.526 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 138 | LYS | 1 | 0.779 | 1.028 | 6.204 | 2.212 | 2.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 139 | PRO | 0 | 0.021 | -0.097 | 9.671 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 140 | THR | 0 | -0.020 | 0.036 | 11.905 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 140 | THR | 0 | -0.057 | 0.037 | 11.364 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 141 | ILE | 0 | 0.094 | -0.108 | 13.815 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 141 | ILE | 0 | -0.056 | 0.127 | 16.169 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 142 | GLY | 0 | 0.007 | -0.108 | 16.743 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 143 | ILE | 0 | 0.015 | -0.015 | 19.293 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 143 | ILE | 0 | -0.068 | 0.104 | 19.194 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 144 | ALA | 0 | 0.175 | -0.071 | 21.253 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 144 | ALA | 0 | -0.086 | 0.112 | 23.630 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 145 | LYS | 0 | 0.084 | -0.111 | 23.894 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 145 | LYS | 1 | 0.752 | 0.987 | 21.688 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 146 | THR | 0 | -0.012 | -0.120 | 26.297 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 146 | THR | 0 | -0.011 | 0.088 | 27.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 147 | TYR | 0 | 0.110 | -0.089 | 27.867 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 147 | TYR | 0 | -0.096 | 0.081 | 30.511 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 148 | LEU | 0 | 0.065 | -0.104 | 28.804 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 148 | LEU | 0 | -0.127 | 0.098 | 26.788 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 149 | LYS | 0 | 0.145 | -0.084 | 30.136 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 149 | LYS | 1 | 0.732 | 1.016 | 34.789 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 150 | ILE | 0 | 0.020 | -0.116 | 32.155 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 150 | ILE | 0 | -0.060 | 0.108 | 28.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 151 | LYS | 0 | 0.060 | -0.107 | 33.458 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 151 | LYS | 1 | 0.795 | 1.006 | 34.967 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 152 | GLY | 0 | 0.008 | -0.114 | 36.593 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 153 | CYS | 0 | 0.120 | -0.025 | 36.587 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 153 | CYS | 0 | -0.096 | 0.147 | 35.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 154 | ASP | 0 | 0.075 | -0.096 | 35.914 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 154 | ASP | -1 | -0.872 | -0.802 | 37.944 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 155 | PHE | 0 | 0.029 | -0.061 | 34.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 155 | PHE | 0 | -0.076 | 0.072 | 33.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 156 | VAL | 0 | 0.090 | -0.116 | 35.802 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 156 | VAL | 0 | -0.044 | 0.137 | 37.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 157 | THR | 0 | 0.077 | -0.081 | 36.065 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 157 | THR | 0 | -0.045 | 0.086 | 37.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 158 | PRO | 0 | -0.053 | -0.089 | 33.042 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 159 | GLU | 0 | 0.172 | 0.032 | 36.046 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 159 | GLU | -1 | -0.909 | -0.809 | 37.528 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 160 | ILE | 0 | 0.025 | -0.154 | 36.336 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 160 | ILE | 0 | -0.111 | 0.120 | 38.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 161 | GLU | 0 | 0.110 | -0.134 | 36.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 161 | GLU | -1 | -0.995 | -0.824 | 35.918 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 162 | VAL | 0 | 0.049 | -0.140 | 32.687 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 162 | VAL | 0 | -0.090 | 0.102 | 30.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 163 | GLY | 0 | 0.020 | -0.083 | 29.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 164 | ALA | 0 | 0.155 | 0.030 | 31.047 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 164 | ALA | 0 | -0.082 | 0.118 | 34.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 165 | TYR | 0 | -0.004 | -0.126 | 31.128 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 165 | TYR | 0 | -0.062 | 0.087 | 30.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 166 | THR | 0 | 0.016 | -0.070 | 32.367 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 166 | THR | 0 | -0.050 | 0.024 | 34.350 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 167 | ASP | 0 | 0.082 | -0.064 | 31.515 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 167 | ASP | -1 | -0.892 | -0.808 | 30.787 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 168 | ILE | 0 | 0.112 | -0.102 | 31.116 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 168 | ILE | 0 | -0.158 | 0.077 | 29.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 169 | ILE | 0 | 0.069 | -0.114 | 31.605 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 169 | ILE | 0 | -0.086 | 0.105 | 33.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 170 | ILE | 0 | 0.084 | -0.112 | 33.581 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 170 | ILE | 0 | -0.109 | 0.094 | 31.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 171 | ASP | 0 | -0.006 | -0.115 | 34.277 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 171 | ASP | -1 | -0.873 | -0.795 | 35.172 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 172 | GLY | 0 | 0.042 | -0.098 | 36.454 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 173 | GLU | 0 | 0.085 | -0.006 | 32.228 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 173 | GLU | -1 | -0.926 | -0.793 | 29.144 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 174 | VAL | 0 | 0.063 | -0.138 | 30.372 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 174 | VAL | 0 | -0.034 | 0.145 | 28.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 175 | TYR | 0 | 0.069 | -0.101 | 27.778 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 175 | TYR | 0 | -0.116 | 0.082 | 28.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 176 | GLY | 0 | 0.056 | -0.100 | 26.156 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 177 | ARG | 0 | 0.022 | -0.003 | 27.013 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 177 | ARG | 1 | 0.829 | 1.018 | 27.473 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 178 | ALA | 0 | 0.116 | -0.055 | 28.115 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 178 | ALA | 0 | -0.089 | 0.092 | 31.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 179 | LEU | 0 | 0.094 | -0.118 | 28.151 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 179 | LEU | 0 | -0.132 | 0.098 | 25.638 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 180 | ARG | 0 | 0.115 | -0.133 | 29.463 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 180 | ARG | 1 | 0.745 | 1.044 | 32.883 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 181 | THR | 0 | 0.020 | -0.066 | 27.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 181 | THR | 0 | -0.062 | 0.045 | 25.581 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 182 | ARG | 0 | 0.287 | -0.025 | 28.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 182 | ARG | 1 | 0.789 | 1.041 | 29.943 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 183 | ARG | 0 | 0.056 | -0.111 | 31.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 183 | ARG | 1 | 0.793 | 1.015 | 35.108 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 184 | ASP | 0 | 0.027 | -0.107 | 34.951 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 184 | ASP | -1 | -0.868 | -0.808 | 38.045 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 185 | VAL | 0 | 0.034 | -0.076 | 33.839 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 185 | VAL | 0 | -0.147 | 0.067 | 31.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 186 | LYS | 0 | 0.147 | -0.078 | 32.937 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 186 | LYS | 1 | 0.816 | 1.047 | 31.508 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 187 | PRO | 0 | 0.006 | -0.092 | 30.798 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 188 | ILE | 0 | 0.033 | -0.010 | 26.331 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 188 | ILE | 0 | -0.036 | 0.105 | 24.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 189 | PHE | 0 | 0.118 | -0.055 | 26.241 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 189 | PHE | 0 | -0.175 | 0.058 | 26.760 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 190 | LEU | 0 | 0.184 | -0.094 | 23.441 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 190 | LEU | 0 | -0.116 | 0.120 | 21.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 191 | SER | 0 | 0.011 | -0.063 | 22.298 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 191 | SER | 0 | -0.021 | 0.071 | 22.600 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 192 | CYS | 0 | 0.104 | -0.121 | 20.110 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 192 | CYS | 0 | -0.076 | 0.152 | 20.295 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 193 | GLY | 0 | 0.021 | -0.067 | 16.669 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 194 | ASN | 0 | 0.122 | 0.005 | 16.126 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 194 | ASN | 0 | -0.059 | 0.093 | 15.402 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 195 | TYR | 0 | 0.036 | -0.051 | 15.338 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 195 | TYR | 0 | -0.109 | 0.059 | 12.617 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 196 | ILE | 0 | 0.184 | -0.085 | 16.539 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 196 | ILE | 0 | -0.094 | 0.089 | 16.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 197 | ASP | 0 | 0.075 | -0.059 | 18.694 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 197 | ASP | -1 | -0.809 | -0.735 | 23.256 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 198 | LEU | 0 | 0.164 | -0.103 | 21.882 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 198 | LEU | 0 | -0.104 | 0.100 | 24.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 199 | ASP | 0 | 0.082 | -0.118 | 24.258 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 199 | ASP | -1 | -0.953 | -0.819 | 25.748 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 200 | SER | 0 | 0.044 | -0.127 | 21.089 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 200 | SER | 0 | -0.036 | 0.065 | 20.274 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 201 | SER | 0 | 0.001 | -0.076 | 19.858 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 201 | SER | 0 | -0.057 | 0.041 | 20.474 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 202 | TYR | 0 | 0.100 | -0.065 | 20.896 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 202 | TYR | 0 | -0.144 | 0.053 | 25.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 203 | GLN | 0 | 0.064 | -0.117 | 23.852 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 203 | GLN | 0 | -0.064 | 0.111 | 23.315 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 204 | ILE | 0 | 0.100 | -0.100 | 19.086 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 204 | ILE | 0 | -0.050 | 0.121 | 16.876 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 205 | THR | 0 | 0.034 | -0.085 | 20.427 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 205 | THR | 0 | -0.085 | 0.029 | 21.174 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 206 | MET | 0 | 0.094 | -0.106 | 21.558 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 206 | MET | 0 | -0.105 | 0.122 | 25.751 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 207 | SER | 0 | -0.023 | -0.117 | 22.539 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 207 | SER | 0 | -0.023 | 0.079 | 21.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 208 | LEU | 0 | 0.052 | -0.072 | 20.298 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 208 | LEU | 0 | -0.112 | 0.086 | 17.349 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 209 | ILE | 0 | 0.063 | -0.102 | 21.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 209 | ILE | 0 | -0.129 | 0.103 | 23.871 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 210 | ASN | 0 | 0.159 | -0.055 | 24.928 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 210 | ASN | 0 | -0.087 | 0.067 | 25.803 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 211 | GLN | 0 | 0.070 | -0.084 | 27.349 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 211 | GLN | 0 | -0.069 | 0.096 | 30.155 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 212 | GLU | 0 | 0.074 | -0.155 | 28.545 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 212 | GLU | -1 | -0.957 | -0.817 | 27.571 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 213 | SER | 0 | -0.012 | -0.111 | 26.464 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 213 | SER | 0 | -0.039 | 0.045 | 25.763 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 214 | ARG | 0 | 0.054 | -0.058 | 27.356 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 214 | ARG | 1 | 0.733 | 0.994 | 26.890 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 215 | LEU | 0 | 0.030 | -0.113 | 23.047 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 215 | LEU | 0 | -0.044 | 0.115 | 21.976 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 216 | PRO | 0 | 0.041 | -0.062 | 19.434 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 217 | ILE | 0 | -0.002 | -0.019 | 20.222 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 217 | ILE | 0 | -0.018 | 0.129 | 18.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 218 | PRO | 0 | 0.129 | -0.079 | 14.694 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 219 | VAL | 0 | 0.124 | 0.000 | 16.312 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 219 | VAL | 0 | -0.111 | 0.107 | 16.855 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 220 | ARG | 0 | 0.141 | -0.071 | 17.839 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 220 | ARG | 1 | 0.793 | 1.039 | 21.329 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 221 | LEU | 0 | 0.023 | -0.111 | 17.965 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 221 | LEU | 0 | -0.053 | 0.113 | 17.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 222 | ALA | 0 | 0.163 | -0.085 | 15.249 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 222 | ALA | 0 | -0.073 | 0.119 | 14.580 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 223 | ASP | 0 | 0.085 | -0.094 | 16.144 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 223 | ASP | -1 | -0.919 | -0.829 | 20.095 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 224 | LEU | 0 | 0.022 | -0.108 | 19.324 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 224 | LEU | 0 | -0.076 | 0.095 | 20.766 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 225 | GLU | 0 | 0.115 | -0.110 | 16.853 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 225 | GLU | -1 | -0.892 | -0.781 | 15.081 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 226 | THR | 0 | -0.019 | -0.143 | 17.511 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 226 | THR | 0 | -0.057 | 0.091 | 15.860 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 227 | HIS | 0 | 0.078 | -0.083 | 18.153 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 227 | HIS | 0 | -0.079 | 0.105 | 22.422 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 228 | VAL | 0 | 0.082 | -0.089 | 21.267 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 228 | VAL | 0 | -0.050 | 0.128 | 20.115 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 229 | LEU | 0 | 0.052 | -0.122 | 18.418 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 229 | LEU | 0 | -0.023 | 0.126 | 15.597 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 230 | ARG | 0 | 0.103 | -0.078 | 19.938 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 230 | ARG | 1 | 0.733 | 1.009 | 21.179 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 231 | THR | 0 | 0.052 | -0.096 | 21.882 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 231 | THR | 0 | -0.110 | 0.027 | 24.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 232 | PHE | 0 | 0.079 | -0.069 | 22.959 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 232 | PHE | 0 | -0.104 | 0.085 | 21.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 233 | TYR | 0 | 0.043 | -0.109 | 22.406 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 233 | TYR | 0 | -0.042 | 0.093 | 16.614 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 234 | GLN | 0 | 0.087 | -0.087 | 23.523 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 234 | GLN | 0 | -0.093 | 0.083 | 25.324 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 235 | LYS | 0 | 0.013 | -0.101 | 26.674 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 235 | LYS | 1 | 0.882 | 1.054 | 28.162 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 236 | ASN | 0 | 0.010 | -0.076 | 26.566 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 236 | ASN | 0 | -0.131 | 0.067 | 25.242 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 237 | HIS | 0 | -0.017 | -0.119 | 26.830 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 237 | HIS | 1 | 0.971 | 0.997 | 27.871 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |