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: 7M77K
Calculation Name: 2IKS-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2IKS
Chain ID: A
UniProt ID: P0ACP1
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 | OptAll |
| 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 | 524 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3909320.350818 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3799090.132776 |
| FMO2-HF: Total energy | -110230.218042 |
| FMO2-MP2: Total energy | -110553.371391 |
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:59:GLY)
Summations of interaction energy for
fragment #1(A:59:GLY)
| 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. |
| -1.354 | -0.26 | -0.005 | -0.473 | -0.616 | 0 |
Interaction energy analysis for fragmet #1(A:59:GLY)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 60 | ARG | 1 | 0.657 | 0.928 | 4.360 | -0.607 | -0.352 | 0.000 | -0.096 | -0.159 | 0.000 |
| 4 | A | 61 | THR | 0 | -0.018 | -0.122 | 3.861 | -0.699 | 0.140 | -0.005 | -0.377 | -0.457 | 0.000 |
| 5 | A | 61 | THR | 0 | -0.019 | 0.088 | 6.118 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 62 | ARG | 0 | 0.046 | -0.087 | 6.480 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 62 | ARG | 1 | 0.753 | 1.027 | 6.329 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 63 | SER | 0 | 0.057 | -0.088 | 8.450 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 63 | SER | 0 | -0.021 | 0.071 | 9.903 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 64 | ILE | 0 | 0.042 | -0.110 | 10.976 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 64 | ILE | 0 | -0.064 | 0.105 | 12.573 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 65 | GLY | 0 | 0.049 | -0.094 | 13.800 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 66 | LEU | 0 | 0.124 | 0.012 | 16.513 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 66 | LEU | 0 | -0.153 | 0.076 | 20.137 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 67 | VAL | 0 | 0.107 | -0.094 | 20.239 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 67 | VAL | 0 | -0.085 | 0.115 | 20.248 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 68 | ILE | 0 | 0.040 | -0.109 | 22.645 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 68 | ILE | 0 | -0.055 | 0.100 | 24.560 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 69 | PRO | 0 | 0.015 | -0.089 | 26.225 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 70 | ASP | 0 | 0.042 | 0.013 | 29.623 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 70 | ASP | -1 | -0.779 | -0.790 | 31.885 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 71 | LEU | 0 | 0.008 | -0.108 | 29.010 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 71 | LEU | 0 | -0.086 | 0.079 | 26.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 72 | GLU | 0 | 0.077 | -0.151 | 30.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 72 | GLU | -1 | -0.970 | -0.836 | 33.581 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 73 | ASN | 0 | 0.137 | -0.080 | 33.672 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 73 | ASN | 0 | -0.129 | 0.085 | 32.996 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 74 | THR | 0 | 0.053 | -0.068 | 33.304 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 74 | THR | 0 | -0.002 | 0.079 | 36.432 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 75 | SER | 0 | 0.025 | -0.049 | 33.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 75 | SER | 0 | -0.030 | 0.047 | 33.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 76 | TYR | 0 | 0.041 | -0.123 | 29.493 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 76 | TYR | 0 | -0.071 | 0.079 | 29.069 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 77 | THR | 0 | 0.048 | -0.093 | 28.619 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 77 | THR | 0 | -0.067 | 0.085 | 30.997 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 78 | ARG | 0 | 0.098 | -0.075 | 29.401 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 78 | ARG | 1 | 0.741 | 0.960 | 32.283 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 79 | ILE | 0 | 0.041 | -0.117 | 28.111 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 79 | ILE | 0 | -0.102 | 0.099 | 26.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 80 | ALA | 0 | 0.109 | -0.092 | 24.812 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 80 | ALA | 0 | -0.021 | 0.121 | 25.358 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 81 | ASN | 0 | 0.090 | -0.066 | 24.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 81 | ASN | 0 | -0.166 | 0.045 | 28.447 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 82 | TYR | 0 | 0.033 | -0.102 | 25.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 82 | TYR | 0 | -0.121 | 0.067 | 26.208 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 83 | LEU | 0 | 0.161 | -0.085 | 22.154 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 83 | LEU | 0 | -0.087 | 0.110 | 21.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 84 | GLU | 0 | 0.087 | -0.075 | 20.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 84 | GLU | -1 | -0.912 | -0.802 | 20.849 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 85 | ARG | 0 | 0.165 | -0.037 | 20.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 85 | ARG | 1 | 0.804 | 1.020 | 23.889 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 86 | GLN | 0 | -0.006 | -0.147 | 21.226 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 86 | GLN | 0 | -0.140 | 0.050 | 21.279 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 87 | ALA | 0 | 0.160 | -0.078 | 17.198 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 87 | ALA | 0 | -0.049 | 0.120 | 16.405 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 88 | ARG | 0 | 0.105 | -0.081 | 16.269 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 88 | ARG | 1 | 0.680 | 0.962 | 17.301 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 89 | GLN | 0 | 0.045 | -0.097 | 17.257 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 89 | GLN | 0 | -0.094 | 0.067 | 20.626 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 90 | ARG | 0 | -0.051 | -0.138 | 16.104 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 90 | ARG | 1 | 0.740 | 0.985 | 15.507 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 91 | GLY | 0 | 0.031 | -0.090 | 13.350 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 92 | TYR | 0 | 0.066 | -0.011 | 11.744 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 92 | TYR | 0 | -0.212 | 0.037 | 8.716 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 93 | GLN | 0 | 0.133 | -0.090 | 12.660 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 93 | GLN | 0 | -0.104 | 0.104 | 13.167 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 94 | LEU | 0 | 0.145 | -0.086 | 14.411 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 94 | LEU | 0 | -0.096 | 0.104 | 17.687 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 95 | LEU | 0 | -0.022 | -0.131 | 16.818 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 95 | LEU | 0 | -0.074 | 0.108 | 14.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 96 | ILE | 0 | 0.128 | -0.087 | 17.865 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 96 | ILE | 0 | -0.061 | 0.096 | 21.598 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 97 | ALA | 0 | 0.078 | -0.096 | 21.361 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 97 | ALA | 0 | -0.091 | 0.102 | 21.106 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 98 | CYS | 0 | 0.098 | -0.122 | 22.911 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 98 | CYS | 0 | -0.130 | 0.114 | 27.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 99 | SER | 0 | 0.074 | -0.063 | 26.673 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 99 | SER | 0 | -0.026 | 0.071 | 26.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 100 | GLU | 0 | 0.059 | -0.089 | 27.772 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 100 | GLU | -1 | -0.947 | -0.836 | 30.449 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 101 | ASP | 0 | 0.017 | -0.090 | 30.526 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 101 | ASP | -1 | -0.857 | -0.788 | 31.772 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 102 | GLN | 0 | 0.146 | -0.104 | 31.114 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 102 | GLN | 0 | -0.149 | 0.075 | 31.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 103 | PRO | 0 | 0.094 | -0.068 | 29.305 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 104 | ASP | 0 | 0.076 | -0.012 | 28.068 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 104 | ASP | -1 | -0.928 | -0.828 | 30.640 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 105 | ASN | 0 | 0.003 | -0.157 | 27.705 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 105 | ASN | 0 | -0.086 | 0.097 | 28.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 106 | GLU | 0 | 0.186 | -0.050 | 25.395 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 106 | GLU | -1 | -0.788 | -0.670 | 24.778 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 107 | MET | 0 | 0.038 | -0.124 | 23.581 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 107 | MET | 0 | -0.094 | 0.109 | 24.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 108 | ARG | 0 | 0.142 | -0.062 | 22.370 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 108 | ARG | 1 | 0.759 | 1.016 | 24.013 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 109 | CYS | 0 | 0.084 | -0.120 | 21.794 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 109 | CYS | 0 | -0.133 | 0.068 | 22.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 110 | ILE | 0 | 0.033 | -0.091 | 19.046 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 110 | ILE | 0 | -0.075 | 0.098 | 18.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 111 | GLU | 0 | 0.149 | -0.097 | 17.578 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 111 | GLU | -1 | -0.949 | -0.798 | 19.380 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 112 | HIS | 0 | 0.056 | -0.110 | 17.231 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 112 | HIS | 0 | -0.120 | 0.067 | 19.302 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 113 | LEU | 0 | 0.069 | -0.110 | 15.813 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | LEU | 0 | -0.083 | 0.097 | 15.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | LEU | 0 | 0.115 | -0.104 | 13.195 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | LEU | 0 | -0.095 | 0.113 | 13.039 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | GLN | 0 | 0.084 | -0.070 | 12.360 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 115 | GLN | 0 | -0.122 | 0.065 | 15.661 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 116 | ARG | 0 | -0.006 | -0.091 | 12.702 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 116 | ARG | 1 | 0.853 | 1.033 | 13.569 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 117 | GLN | 0 | 0.080 | -0.054 | 8.773 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | GLN | 0 | -0.138 | 0.054 | 7.792 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | VAL | 0 | 0.107 | -0.084 | 8.513 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | VAL | 0 | -0.124 | 0.070 | 12.276 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ASP | 0 | 0.111 | -0.087 | 8.408 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | ASP | -1 | -0.808 | -0.759 | 6.657 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ALA | 0 | 0.113 | -0.079 | 9.186 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | ALA | 0 | -0.052 | 0.098 | 12.578 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ILE | 0 | -0.027 | -0.117 | 12.898 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | -0.056 | 0.098 | 14.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ILE | 0 | 0.155 | -0.063 | 16.446 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | ILE | 0 | -0.105 | 0.076 | 17.954 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | VAL | 0 | 0.018 | -0.118 | 19.692 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 123 | VAL | 0 | -0.082 | 0.117 | 21.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 124 | SER | 0 | 0.066 | -0.071 | 22.843 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 124 | SER | 0 | -0.069 | 0.057 | 27.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 125 | THR | 0 | 0.009 | -0.060 | 26.672 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 125 | THR | 0 | -0.043 | 0.041 | 26.144 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 126 | SER | 0 | 0.020 | -0.126 | 27.655 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 126 | SER | 0 | -0.038 | 0.067 | 29.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 127 | LEU | 0 | -0.003 | -0.100 | 29.338 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 127 | LEU | 0 | -0.076 | 0.084 | 27.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 128 | PRO | 0 | -0.033 | -0.107 | 30.589 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 129 | PRO | 0 | 0.005 | 0.006 | 28.899 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 130 | GLU | 0 | 0.045 | -0.025 | 27.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 130 | GLU | -1 | -0.902 | -0.824 | 30.411 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 131 | HIS | 0 | 0.121 | -0.081 | 28.941 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 131 | HIS | 0 | -0.020 | 0.126 | 28.098 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 132 | PRO | 0 | -0.016 | -0.129 | 26.711 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 133 | PHE | 0 | 0.095 | 0.026 | 24.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 133 | PHE | 0 | -0.078 | 0.091 | 21.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 134 | TYR | 0 | 0.061 | -0.097 | 22.115 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 134 | TYR | 0 | -0.092 | 0.050 | 21.330 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 135 | GLN | 0 | 0.094 | -0.114 | 21.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 135 | GLN | 0 | -0.156 | 0.070 | 25.347 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 136 | ARG | 0 | 0.078 | -0.086 | 21.002 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 136 | ARG | 1 | 0.780 | 1.031 | 17.702 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 137 | TRP | 0 | 0.025 | -0.106 | 18.024 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 137 | TRP | 0 | -0.096 | 0.081 | 15.094 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 138 | ALA | 0 | 0.152 | -0.098 | 18.683 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 138 | ALA | 0 | -0.089 | 0.113 | 22.680 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 139 | ASN | 0 | 0.049 | -0.057 | 20.049 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 139 | ASN | 0 | -0.126 | 0.032 | 20.888 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 140 | ASP | 0 | 0.062 | -0.119 | 16.218 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 140 | ASP | -1 | -0.877 | -0.808 | 14.030 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 141 | PRO | 0 | -0.050 | -0.133 | 11.473 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 142 | PHE | 0 | 0.104 | 0.005 | 11.884 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 142 | PHE | 0 | -0.114 | 0.100 | 10.456 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 143 | PRO | 0 | -0.015 | -0.103 | 11.771 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 144 | ILE | 0 | 0.061 | 0.005 | 14.874 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 144 | ILE | 0 | -0.097 | 0.096 | 16.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 145 | VAL | 0 | 0.090 | -0.105 | 17.870 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 145 | VAL | 0 | -0.107 | 0.096 | 17.653 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 146 | ALA | 0 | 0.136 | -0.085 | 20.182 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 146 | ALA | 0 | -0.091 | 0.112 | 24.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 147 | LEU | 0 | 0.065 | -0.129 | 23.788 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 147 | LEU | 0 | -0.122 | 0.097 | 24.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 148 | ASP | 0 | 0.051 | -0.064 | 25.919 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 148 | ASP | -1 | -0.885 | -0.800 | 29.413 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 149 | ARG | 0 | 0.037 | -0.149 | 28.818 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 149 | ARG | 1 | 0.695 | 0.957 | 29.411 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 150 | ALA | 0 | 0.135 | -0.087 | 27.827 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 150 | ALA | 0 | -0.116 | 0.072 | 29.187 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 151 | LEU | 0 | 0.061 | -0.087 | 25.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 151 | LEU | 0 | -0.052 | 0.099 | 22.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 152 | ASP | 0 | 0.122 | -0.118 | 26.754 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 152 | ASP | -1 | -0.866 | -0.751 | 26.024 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 153 | ARG | 0 | 0.096 | -0.055 | 26.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 153 | ARG | 1 | 0.762 | 0.963 | 29.731 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 154 | GLU | 0 | 0.009 | -0.148 | 27.628 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 154 | GLU | -1 | -0.913 | -0.790 | 28.479 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 155 | HIS | 0 | 0.026 | -0.129 | 23.627 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 155 | HIS | 0 | -0.117 | 0.080 | 22.915 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 156 | PHE | 0 | 0.046 | -0.099 | 21.722 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 156 | PHE | 0 | -0.051 | 0.110 | 19.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 157 | THR | 0 | 0.040 | -0.086 | 22.005 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 157 | THR | 0 | -0.028 | 0.085 | 22.153 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 158 | SER | 0 | -0.006 | -0.089 | 23.197 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 158 | SER | 0 | 0.001 | 0.081 | 26.414 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 159 | VAL | 0 | 0.071 | -0.092 | 25.620 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 159 | VAL | 0 | -0.092 | 0.108 | 24.422 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 160 | VAL | 0 | 0.046 | -0.099 | 27.131 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 160 | VAL | 0 | -0.078 | 0.103 | 28.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 161 | GLY | 0 | 0.078 | -0.077 | 30.604 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 162 | ALA | 0 | 0.077 | 0.005 | 34.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 162 | ALA | 0 | -0.077 | 0.105 | 36.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 163 | ASP | 0 | 0.068 | -0.095 | 37.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 163 | ASP | -1 | -0.786 | -0.761 | 36.362 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 164 | GLN | 0 | 0.129 | -0.056 | 39.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 164 | GLN | 0 | -0.081 | 0.097 | 41.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 165 | ASP | 0 | 0.102 | -0.095 | 41.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 165 | ASP | -1 | -0.893 | -0.839 | 40.699 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 166 | ASP | 0 | 0.064 | -0.080 | 40.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 166 | ASP | -1 | -0.879 | -0.798 | 38.286 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 167 | ALA | 0 | 0.098 | -0.108 | 41.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 167 | ALA | 0 | -0.046 | 0.120 | 43.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 168 | GLU | 0 | 0.079 | -0.084 | 44.444 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 168 | GLU | -1 | -1.002 | -0.848 | 46.055 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 169 | MET | 0 | 0.115 | -0.087 | 45.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 169 | MET | 0 | -0.167 | 0.058 | 41.846 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 170 | LEU | 0 | 0.068 | -0.121 | 45.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 170 | LEU | 0 | -0.148 | 0.088 | 44.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 171 | ALA | 0 | 0.069 | -0.122 | 47.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 171 | ALA | 0 | -0.055 | 0.122 | 49.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 172 | GLU | 0 | 0.099 | -0.077 | 49.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 172 | GLU | -1 | -0.904 | -0.803 | 49.740 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 173 | GLU | 0 | 0.019 | -0.144 | 50.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 173 | GLU | -1 | -0.847 | -0.754 | 49.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 174 | LEU | 0 | 0.113 | -0.094 | 51.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 174 | LEU | 0 | -0.089 | 0.101 | 51.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 175 | ARG | 0 | 0.081 | -0.120 | 53.290 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 175 | ARG | 1 | 0.795 | 1.059 | 54.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 176 | LYS | 0 | 0.050 | -0.098 | 55.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 176 | LYS | 1 | 0.677 | 0.949 | 52.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 177 | PHE | 0 | -0.005 | -0.119 | 57.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 177 | PHE | 0 | -0.091 | 0.100 | 53.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 178 | PRO | 0 | -0.006 | -0.112 | 58.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 179 | ALA | 0 | 0.093 | -0.013 | 60.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 179 | ALA | 0 | -0.040 | 0.124 | 59.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 180 | GLU | 0 | 0.048 | -0.117 | 61.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 180 | GLU | -1 | -1.016 | -0.849 | 64.781 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 181 | THR | 0 | 0.108 | -0.073 | 61.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 181 | THR | 0 | -0.096 | 0.080 | 59.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 182 | VAL | 0 | 0.076 | -0.111 | 57.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 182 | VAL | 0 | -0.054 | 0.122 | 55.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 183 | LEU | 0 | 0.118 | -0.091 | 55.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 183 | LEU | 0 | -0.133 | 0.088 | 53.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 184 | TYR | 0 | 0.119 | -0.087 | 51.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 184 | TYR | 0 | -0.119 | 0.074 | 46.615 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 185 | LEU | 0 | 0.106 | -0.106 | 49.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 185 | LEU | 0 | -0.127 | 0.102 | 48.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 186 | GLY | 0 | 0.017 | -0.117 | 45.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 187 | ALA | 0 | 0.086 | -0.033 | 43.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 187 | ALA | 0 | -0.058 | 0.120 | 42.788 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 188 | LEU | 0 | 0.014 | -0.085 | 41.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 188 | LEU | 0 | -0.094 | 0.090 | 39.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 189 | PRO | 0 | 0.095 | -0.090 | 42.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 190 | GLU | 0 | 0.032 | -0.018 | 43.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 190 | GLU | -1 | -0.876 | -0.816 | 41.669 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 191 | LEU | 0 | 0.054 | -0.113 | 39.179 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 191 | LEU | 0 | -0.066 | 0.120 | 37.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 192 | SER | 0 | 0.073 | -0.087 | 38.369 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 192 | SER | 0 | -0.014 | 0.077 | 37.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 193 | VAL | 0 | 0.021 | -0.089 | 37.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 193 | VAL | 0 | -0.056 | 0.107 | 36.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 194 | SER | 0 | -0.018 | -0.113 | 38.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 194 | SER | 0 | 0.005 | 0.084 | 41.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 195 | PHE | 0 | 0.170 | -0.036 | 41.900 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 195 | PHE | 0 | -0.076 | 0.102 | 42.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 196 | LEU | 0 | 0.055 | -0.096 | 40.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 196 | LEU | 0 | -0.104 | 0.070 | 38.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 197 | ARG | 0 | 0.111 | -0.074 | 42.132 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 197 | ARG | 1 | 0.705 | 0.968 | 36.931 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 198 | GLU | 0 | 0.154 | -0.087 | 43.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 198 | GLU | -1 | -0.873 | -0.734 | 46.716 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 199 | GLN | 0 | 0.040 | -0.126 | 45.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 199 | GLN | 0 | -0.104 | 0.108 | 45.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 200 | GLY | 0 | 0.031 | -0.078 | 45.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 201 | PHE | 0 | 0.152 | 0.039 | 46.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 201 | PHE | 0 | -0.108 | 0.080 | 48.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 202 | ARG | 0 | 0.060 | -0.115 | 49.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 202 | ARG | 1 | 0.750 | 0.989 | 50.516 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 203 | THR | 0 | 0.027 | -0.096 | 49.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 203 | THR | 0 | -0.075 | 0.056 | 48.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 204 | ALA | 0 | 0.088 | -0.105 | 50.520 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 204 | ALA | 0 | -0.089 | 0.110 | 50.187 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 205 | TRP | 0 | 0.029 | -0.101 | 51.998 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 205 | TRP | 0 | -0.120 | 0.072 | 52.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 206 | LYS | 0 | 0.099 | -0.066 | 54.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 206 | LYS | 1 | 0.713 | 0.965 | 53.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 207 | ASP | 0 | 0.023 | -0.083 | 56.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 207 | ASP | -1 | -0.906 | -0.831 | 57.302 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 208 | ASP | 0 | 0.058 | -0.099 | 58.898 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 208 | ASP | -1 | -0.829 | -0.757 | 58.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 209 | PRO | 0 | -0.062 | -0.126 | 60.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 210 | ARG | 0 | 0.036 | -0.008 | 61.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 210 | ARG | 1 | 0.679 | 0.933 | 59.171 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 211 | GLU | 0 | 0.149 | -0.068 | 59.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 211 | GLU | -1 | -1.004 | -0.854 | 59.158 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 212 | VAL | 0 | -0.017 | -0.147 | 56.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 212 | VAL | 0 | -0.100 | 0.098 | 54.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 213 | HIS | 0 | 0.094 | -0.071 | 57.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 213 | HIS | 0 | -0.073 | 0.086 | 57.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 214 | PHE | 0 | 0.090 | -0.089 | 53.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 214 | PHE | 0 | -0.078 | 0.085 | 51.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 215 | LEU | 0 | 0.089 | -0.107 | 52.026 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 215 | LEU | 0 | -0.071 | 0.115 | 52.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 216 | TYR | 0 | 0.067 | -0.110 | 48.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 216 | TYR | 0 | -0.147 | 0.059 | 45.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 217 | ALA | 0 | 0.164 | -0.090 | 46.873 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 217 | ALA | 0 | -0.054 | 0.127 | 45.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 218 | ASN | 0 | 0.032 | -0.106 | 45.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 218 | ASN | 0 | -0.049 | 0.085 | 45.850 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 219 | SER | 0 | 0.036 | -0.103 | 41.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 219 | SER | 0 | -0.013 | 0.097 | 41.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 220 | TYR | 0 | 0.073 | -0.055 | 39.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 220 | TYR | 0 | -0.182 | 0.048 | 39.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 221 | GLU | 0 | 0.116 | -0.120 | 40.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 221 | GLU | -1 | -0.876 | -0.798 | 41.284 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 222 | ARG | 0 | 0.124 | -0.061 | 42.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 222 | ARG | 1 | 0.696 | 0.946 | 43.637 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 223 | GLU | 0 | 0.131 | -0.104 | 44.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 223 | GLU | -1 | -0.950 | -0.812 | 46.415 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 224 | ALA | 0 | 0.109 | -0.111 | 46.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 224 | ALA | 0 | -0.112 | 0.098 | 45.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 225 | ALA | 0 | 0.049 | -0.111 | 46.788 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 225 | ALA | 0 | -0.068 | 0.101 | 46.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 226 | ALA | 0 | 0.063 | -0.103 | 48.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 226 | ALA | 0 | -0.078 | 0.101 | 49.877 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 227 | GLN | 0 | 0.063 | -0.107 | 50.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 227 | GLN | 0 | -0.136 | 0.061 | 50.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 228 | LEU | 0 | 0.110 | -0.098 | 51.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 228 | LEU | 0 | -0.116 | 0.114 | 50.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 229 | PHE | 0 | 0.108 | -0.099 | 52.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 229 | PHE | 0 | -0.094 | 0.088 | 52.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 230 | GLU | 0 | 0.113 | -0.094 | 54.278 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 230 | GLU | -1 | -0.907 | -0.774 | 55.562 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 231 | LYS | 0 | 0.079 | -0.091 | 56.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 231 | LYS | 1 | 0.698 | 0.970 | 56.305 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 232 | TRP | 0 | 0.051 | -0.085 | 56.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 232 | TRP | 0 | -0.061 | 0.085 | 56.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 233 | LEU | 0 | -0.004 | -0.139 | 58.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 233 | LEU | 0 | -0.072 | 0.098 | 58.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 234 | GLU | 0 | 0.067 | -0.132 | 60.468 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 234 | GLU | -1 | -0.862 | -0.777 | 60.884 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 235 | THR | 0 | -0.104 | -0.089 | 62.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 235 | THR | 0 | -0.051 | 0.066 | 62.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 236 | HIS | 0 | 0.064 | -0.108 | 61.386 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 236 | HIS | 1 | 0.796 | 1.019 | 60.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 237 | PRO | 0 | 0.032 | -0.063 | 62.602 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 238 | MET | 0 | 0.159 | 0.002 | 59.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 238 | MET | 0 | -0.102 | 0.115 | 58.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 239 | PRO | 0 | -0.073 | -0.134 | 56.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 240 | GLN | 0 | 0.086 | 0.005 | 59.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 240 | GLN | 0 | -0.015 | 0.130 | 61.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 241 | ALA | 0 | 0.109 | -0.090 | 56.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 241 | ALA | 0 | -0.087 | 0.098 | 55.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 242 | LEU | 0 | 0.106 | -0.096 | 53.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 242 | LEU | 0 | -0.122 | 0.101 | 51.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 243 | PHE | 0 | 0.111 | -0.089 | 49.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 243 | PHE | 0 | -0.077 | 0.092 | 46.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 244 | THR | 0 | 0.010 | -0.085 | 46.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 244 | THR | 0 | -0.045 | 0.094 | 46.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 245 | THR | 0 | 0.028 | -0.087 | 43.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 245 | THR | 0 | -0.011 | 0.094 | 42.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 246 | SER | 0 | 0.049 | -0.081 | 40.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 246 | SER | 0 | 0.005 | 0.055 | 39.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 247 | PHE | 0 | 0.147 | -0.029 | 41.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 247 | PHE | 0 | -0.079 | 0.086 | 40.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 248 | ALA | 0 | 0.085 | -0.111 | 41.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 248 | ALA | 0 | -0.040 | 0.123 | 40.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 249 | LEU | 0 | 0.098 | -0.099 | 42.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 249 | LEU | 0 | -0.108 | 0.099 | 43.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 250 | LEU | 0 | 0.128 | -0.077 | 45.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 250 | LEU | 0 | -0.096 | 0.093 | 46.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 251 | GLN | 0 | 0.009 | -0.122 | 45.655 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 251 | GLN | 0 | -0.074 | 0.093 | 41.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 252 | GLY | 0 | 0.083 | -0.053 | 46.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 253 | VAL | 0 | 0.110 | 0.007 | 48.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 253 | VAL | 0 | -0.083 | 0.105 | 50.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 254 | MET | 0 | 0.090 | -0.074 | 50.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 254 | MET | 0 | -0.127 | 0.069 | 47.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 255 | ASP | 0 | 0.114 | -0.085 | 50.684 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 255 | ASP | -1 | -0.907 | -0.785 | 48.781 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 256 | VAL | 0 | 0.079 | -0.102 | 52.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 256 | VAL | 0 | -0.094 | 0.119 | 52.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 257 | THR | 0 | 0.021 | -0.077 | 54.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 257 | THR | 0 | -0.084 | 0.027 | 54.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 258 | LEU | 0 | 0.048 | -0.099 | 55.119 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 258 | LEU | 0 | -0.093 | 0.097 | 52.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 259 | ARG | 0 | 0.061 | -0.107 | 56.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 259 | ARG | 1 | 0.742 | 0.958 | 53.244 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 260 | ARG | 0 | 0.036 | -0.086 | 57.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 260 | ARG | 1 | 0.781 | 1.017 | 59.518 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 261 | ASP | 0 | 0.025 | -0.110 | 59.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 261 | ASP | -1 | -0.881 | -0.801 | 60.195 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 262 | GLY | 0 | 0.010 | -0.094 | 59.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 263 | LYS | 0 | 0.011 | -0.023 | 57.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 263 | LYS | 1 | 0.822 | 1.018 | 59.668 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 264 | LEU | 0 | 0.058 | -0.100 | 56.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 264 | LEU | 0 | -0.018 | 0.119 | 52.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 265 | PRO | 0 | 0.001 | -0.098 | 57.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 266 | SER | 0 | 0.069 | 0.051 | 58.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 266 | SER | 0 | -0.049 | 0.047 | 61.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 267 | ASP | 0 | 0.062 | -0.098 | 59.756 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 267 | ASP | -1 | -0.996 | -0.850 | 62.963 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 268 | LEU | 0 | 0.169 | -0.106 | 57.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 268 | LEU | 0 | -0.167 | 0.084 | 55.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 269 | ALA | 0 | 0.110 | -0.084 | 55.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 269 | ALA | 0 | -0.061 | 0.107 | 55.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 270 | ILE | 0 | 0.069 | -0.102 | 51.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 270 | ILE | 0 | -0.106 | 0.080 | 49.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 271 | ALA | 0 | 0.117 | -0.094 | 48.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 271 | ALA | 0 | -0.065 | 0.117 | 48.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 272 | THR | 0 | 0.021 | -0.077 | 45.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 272 | THR | 0 | -0.055 | 0.062 | 43.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 273 | PHE | 0 | 0.130 | -0.098 | 41.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 273 | PHE | 0 | -0.112 | 0.106 | 39.181 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 274 | GLY | 0 | -0.029 | -0.117 | 38.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 275 | ASP | 0 | 0.056 | -0.007 | 39.305 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 275 | ASP | -1 | -0.822 | -0.767 | 39.655 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 276 | ASN | 0 | 0.108 | -0.081 | 39.701 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 276 | ASN | 0 | -0.110 | 0.067 | 40.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 277 | GLU | 0 | 0.120 | -0.074 | 41.331 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 277 | GLU | -1 | -0.837 | -0.745 | 39.596 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 278 | LEU | 0 | 0.058 | -0.109 | 43.255 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 278 | LEU | 0 | -0.071 | 0.103 | 42.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 279 | LEU | 0 | 0.066 | -0.107 | 45.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 279 | LEU | 0 | -0.065 | 0.101 | 44.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 280 | ASP | 0 | 0.118 | -0.111 | 47.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 280 | ASP | -1 | -0.896 | -0.784 | 46.767 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 281 | PHE | 0 | 0.025 | -0.094 | 49.095 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 281 | PHE | 0 | -0.122 | 0.083 | 47.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 282 | LEU | 0 | 0.064 | -0.087 | 51.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 282 | LEU | 0 | -0.050 | 0.106 | 49.913 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 283 | GLN | 0 | 0.050 | -0.099 | 53.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 283 | GLN | 0 | -0.065 | 0.108 | 56.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 284 | CYS | 0 | 0.065 | -0.131 | 55.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 284 | CYS | 0 | -0.086 | 0.141 | 54.840 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 285 | PRO | 0 | 0.041 | -0.116 | 54.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 286 | VAL | 0 | 0.113 | 0.033 | 50.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 286 | VAL | 0 | -0.095 | 0.079 | 48.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 287 | LEU | 0 | 0.055 | -0.105 | 48.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 287 | LEU | 0 | -0.036 | 0.124 | 48.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 288 | ALA | 0 | 0.120 | -0.090 | 44.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 288 | ALA | 0 | -0.071 | 0.117 | 43.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 289 | VAL | 0 | 0.064 | -0.093 | 41.574 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 289 | VAL | 0 | -0.104 | 0.108 | 40.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 290 | ALA | 0 | 0.176 | -0.116 | 38.163 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 290 | ALA | 0 | -0.056 | 0.123 | 37.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 291 | GLN | 0 | 0.054 | -0.081 | 33.829 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 291 | GLN | 0 | -0.087 | 0.081 | 32.877 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 292 | ARG | 0 | 0.082 | -0.086 | 33.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 292 | ARG | 1 | 0.817 | 1.049 | 32.846 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 293 | HIS | 0 | 0.029 | -0.128 | 30.431 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 293 | HIS | 0 | -0.045 | 0.091 | 30.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 294 | ARG | 0 | 0.143 | -0.068 | 28.187 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 294 | ARG | 1 | 0.766 | 0.995 | 25.516 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 295 | ASP | 0 | 0.146 | -0.023 | 27.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 295 | ASP | -1 | -0.923 | -0.812 | 30.456 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 296 | VAL | 0 | 0.106 | -0.094 | 27.328 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 296 | VAL | 0 | -0.103 | 0.082 | 27.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 297 | ALA | 0 | 0.134 | -0.081 | 24.494 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 297 | ALA | 0 | -0.068 | 0.091 | 24.453 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 298 | GLU | 0 | 0.075 | -0.102 | 22.911 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 298 | GLU | -1 | -0.871 | -0.774 | 23.636 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 299 | ARG | 0 | 0.109 | -0.074 | 22.426 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 299 | ARG | 1 | 0.779 | 0.969 | 25.426 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 300 | VAL | 0 | 0.117 | -0.067 | 21.978 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 300 | VAL | 0 | -0.086 | 0.097 | 20.390 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 301 | LEU | 0 | 0.096 | -0.095 | 18.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 301 | LEU | 0 | -0.116 | 0.107 | 17.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 302 | GLU | 0 | 0.077 | -0.107 | 17.822 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 302 | GLU | -1 | -0.942 | -0.812 | 20.886 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 303 | ILE | 0 | 0.110 | -0.062 | 18.704 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 303 | ILE | 0 | -0.099 | 0.075 | 19.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 304 | VAL | 0 | 0.096 | -0.073 | 16.141 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 304 | VAL | 0 | -0.081 | 0.087 | 14.309 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 305 | LEU | 0 | 0.109 | -0.086 | 13.781 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 305 | LEU | 0 | -0.102 | 0.089 | 12.949 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 306 | ALA | 0 | 0.122 | -0.080 | 14.186 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 306 | ALA | 0 | -0.082 | 0.091 | 18.228 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 307 | SER | 0 | -0.034 | -0.112 | 14.724 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 307 | SER | 0 | -0.047 | 0.033 | 14.709 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 308 | LEU | 0 | -0.016 | -0.121 | 10.639 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 308 | LEU | 0 | -0.074 | 0.086 | 8.881 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 309 | ASP | 0 | 0.021 | -0.071 | 10.023 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 309 | ASP | -1 | -0.889 | -0.809 | 10.831 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 310 | GLU | 0 | 0.049 | -0.122 | 12.360 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 310 | GLU | -1 | -0.969 | -0.840 | 16.152 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 311 | PRO | 0 | -0.051 | -0.133 | 14.347 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 312 | ARG | 0 | 0.038 | -0.009 | 15.992 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 312 | ARG | 1 | 0.867 | 1.036 | 18.769 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 313 | LYS | 0 | 0.098 | -0.014 | 17.005 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 313 | LYS | 1 | 0.842 | 1.036 | 16.199 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 314 | PRO | 0 | -0.048 | -0.127 | 17.607 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 315 | LYS | 0 | 0.139 | 0.045 | 20.999 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 315 | LYS | 1 | 0.759 | 1.001 | 25.550 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 316 | PRO | 0 | -0.026 | -0.079 | 22.906 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 317 | GLY | 0 | 0.025 | 0.002 | 24.896 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 318 | LEU | 0 | 0.066 | -0.004 | 27.071 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 318 | LEU | 0 | -0.095 | 0.100 | 29.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 319 | THR | 0 | 0.032 | -0.086 | 28.021 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 319 | THR | 0 | -0.011 | 0.084 | 27.114 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 320 | ARG | 0 | 0.044 | -0.096 | 29.304 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 320 | ARG | 1 | 0.888 | 1.054 | 33.258 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 321 | ILE | 0 | -0.014 | -0.126 | 32.291 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 321 | ILE | 0 | -0.098 | 0.107 | 30.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 322 | LYS | 0 | 0.161 | -0.066 | 33.419 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 322 | LYS | 1 | 0.781 | 0.991 | 37.799 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 323 | ARG | 0 | 0.022 | -0.099 | 36.368 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 323 | ARG | 1 | 0.699 | 0.940 | 35.592 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 324 | ASN | 0 | 0.063 | -0.109 | 37.969 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 324 | ASN | 0 | -0.120 | 0.074 | 38.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 325 | LEU | 0 | 0.161 | -0.082 | 40.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 325 | LEU | 0 | -0.087 | 0.115 | 44.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 326 | TYR | 0 | -0.029 | -0.128 | 43.650 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 326 | TYR | 0 | -0.072 | 0.099 | 38.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 327 | ARG | 0 | 0.076 | -0.074 | 45.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 327 | ARG | 1 | 0.772 | 0.978 | 48.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 328 | ARG | 0 | 0.117 | -0.049 | 48.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 328 | ARG | 1 | 0.692 | 0.908 | 42.180 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 329 | GLY | 0 | 0.063 | -0.095 | 49.356 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 330 | VAL | 0 | 0.084 | 0.023 | 52.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 330 | VAL | 0 | -0.059 | 0.118 | 56.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 331 | LEU | 0 | 0.045 | -0.116 | 52.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 331 | LEU | 0 | -0.055 | 0.103 | 51.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 332 | SER | 0 | 0.037 | -0.080 | 50.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 332 | SER | 0 | -0.051 | 0.074 | 50.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 333 | ARG | 0 | 0.006 | -0.090 | 51.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 333 | ARG | 1 | 0.715 | 0.968 | 53.152 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 334 | SER | 0 | -0.100 | -0.179 | 54.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 334 | SER | 0 | -0.002 | 0.029 | 54.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |