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: K2113
Calculation Name: 3UAQ-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3UAQ
Chain ID: A
UniProt ID: H9KVH9
Base Structure: X-ray
Registration Date: 2025-07-11
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 | 523 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3857292.35504 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3749586.824102 |
| FMO2-HF: Total energy | -107705.530938 |
| FMO2-MP2: Total energy | -108026.17473 |
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:53:PRO)
Summations of interaction energy for
fragment #1(A:53:PRO)
| 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. |
| -5.705 | -0.746 | 2.28 | -1.81 | -5.428 | 0.001 |
Interaction energy analysis for fragmet #1(A:53:PRO)
| 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 | 54 | VAL | 0 | -0.098 | 0.079 | 3.597 | -0.675 | 0.390 | 0.045 | -0.537 | -0.573 | 0.003 |
| 4 | A | 55 | LEU | 0 | 0.013 | -0.144 | 3.870 | -1.219 | 0.236 | -0.006 | -0.628 | -0.821 | 0.001 |
| 5 | A | 55 | LEU | 0 | -0.056 | 0.126 | 3.831 | -0.318 | -0.066 | 0.003 | -0.069 | -0.185 | 0.000 |
| 6 | A | 56 | GLY | 0 | 0.045 | -0.082 | 6.583 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 57 | SER | 0 | -0.005 | 0.004 | 9.518 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 57 | SER | 0 | -0.004 | 0.062 | 11.443 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 58 | VAL | 0 | 0.005 | -0.085 | 7.727 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 58 | VAL | 0 | -0.043 | 0.075 | 5.719 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 59 | LEU | 0 | 0.178 | -0.076 | 9.076 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 59 | LEU | 0 | -0.156 | 0.089 | 12.499 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 60 | ALA | 0 | 0.084 | -0.075 | 11.595 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 60 | ALA | 0 | -0.051 | 0.106 | 10.853 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 61 | ILE | 0 | 0.040 | -0.117 | 12.825 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 61 | ILE | 0 | -0.038 | 0.137 | 15.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 62 | PRO | 0 | 0.022 | -0.120 | 16.173 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 63 | LYS | 0 | 0.030 | 0.022 | 18.736 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 63 | LYS | 1 | 0.795 | 0.989 | 15.707 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 64 | ARG | 0 | 0.031 | -0.109 | 20.420 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 64 | ARG | 1 | 0.793 | 1.012 | 23.369 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 65 | ASN | 0 | 0.177 | -0.014 | 24.129 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 65 | ASN | 0 | -0.135 | 0.048 | 26.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 66 | GLN | 0 | 0.148 | -0.023 | 26.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 66 | GLN | 0 | -0.189 | 0.027 | 28.554 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 67 | ALA | 0 | 0.104 | -0.100 | 29.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 67 | ALA | 0 | -0.102 | 0.081 | 33.669 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 68 | TYR | 0 | 0.073 | -0.098 | 33.517 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 68 | TYR | 0 | -0.123 | 0.072 | 36.221 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 69 | ASP | 0 | 0.113 | -0.092 | 36.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 69 | ASP | -1 | -0.841 | -0.764 | 37.023 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 70 | LYS | 0 | 0.058 | -0.087 | 38.541 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 70 | LYS | 1 | 0.892 | 1.066 | 40.893 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 71 | LYS | 0 | -0.005 | -0.154 | 41.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 71 | LYS | 1 | 0.804 | 1.047 | 43.047 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 72 | LYS | 0 | 0.040 | -0.105 | 39.625 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 72 | LYS | 1 | 0.808 | 1.012 | 38.044 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 73 | LEU | 0 | -0.005 | -0.099 | 39.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 73 | LEU | 0 | -0.084 | 0.092 | 41.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 74 | THR | 0 | 0.106 | -0.066 | 35.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 74 | THR | 0 | -0.036 | 0.073 | 33.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 75 | HIS | 0 | 0.089 | -0.090 | 32.850 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 75 | HIS | 0 | -0.041 | 0.112 | 32.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 76 | LEU | 0 | 0.019 | -0.135 | 31.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 76 | LEU | 0 | -0.081 | 0.101 | 31.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 77 | GLU | 0 | 0.064 | -0.128 | 27.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 77 | GLU | -1 | -0.946 | -0.828 | 24.995 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 78 | GLU | 0 | 0.058 | -0.106 | 27.084 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 78 | GLU | -1 | -0.854 | -0.770 | 28.026 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 79 | HIS | 0 | 0.103 | -0.104 | 23.783 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 79 | HIS | 0 | -0.112 | 0.054 | 19.992 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 80 | VAL | 0 | 0.040 | -0.108 | 21.240 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 80 | VAL | 0 | -0.069 | 0.162 | 20.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 81 | PRO | 0 | 0.005 | -0.119 | 16.477 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 82 | LEU | 0 | 0.117 | 0.017 | 13.504 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 82 | LEU | 0 | -0.120 | 0.092 | 12.450 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 83 | ASP | 0 | 0.062 | -0.120 | 12.304 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 83 | ASP | -1 | -0.838 | -0.755 | 12.367 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 84 | GLU | 0 | 0.099 | -0.098 | 7.662 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 84 | GLU | -1 | -0.876 | -0.775 | 6.784 | -1.100 | -1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 85 | ASN | 0 | 0.041 | -0.088 | 8.626 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 85 | ASN | 0 | -0.149 | 0.024 | 11.104 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 86 | ASN | 0 | 0.099 | -0.047 | 10.798 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 86 | ASN | 0 | -0.155 | 0.016 | 13.641 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 87 | ILE | 0 | 0.075 | -0.088 | 8.417 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 87 | ILE | 0 | -0.131 | 0.081 | 6.888 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 88 | THR | 0 | -0.007 | -0.087 | 8.800 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 88 | THR | 0 | -0.070 | 0.054 | 12.402 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 89 | THR | 0 | 0.088 | -0.085 | 9.175 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 89 | THR | 0 | -0.036 | 0.080 | 7.950 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 90 | ALA | 0 | 0.049 | -0.102 | 10.029 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 90 | ALA | 0 | -0.065 | 0.117 | 12.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 91 | HIS | 0 | 0.011 | -0.112 | 11.568 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 91 | HIS | 0 | -0.065 | 0.091 | 10.052 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 92 | THR | 0 | 0.079 | -0.065 | 13.924 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 92 | THR | 0 | -0.029 | 0.071 | 17.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 93 | ASN | 0 | 0.176 | -0.063 | 16.292 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 93 | ASN | 0 | -0.097 | 0.090 | 19.158 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 94 | PRO | 0 | 0.038 | -0.082 | 14.735 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 95 | LEU | 0 | 0.065 | -0.003 | 17.641 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 95 | LEU | 0 | -0.054 | 0.129 | 18.940 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 96 | PRO | 0 | 0.024 | -0.103 | 20.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 97 | ALA | 0 | 0.155 | 0.039 | 20.855 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 97 | ALA | 0 | -0.090 | 0.095 | 19.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 98 | LEU | 0 | 0.083 | -0.106 | 20.292 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 98 | LEU | 0 | -0.087 | 0.093 | 16.895 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 99 | THR | 0 | 0.011 | -0.084 | 21.379 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 99 | THR | 0 | -0.095 | 0.031 | 23.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 100 | LYS | 0 | 0.148 | -0.024 | 24.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 100 | LYS | 1 | 0.705 | 0.952 | 25.153 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 101 | GLU | 0 | 0.107 | -0.096 | 23.074 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 101 | GLU | -1 | -0.878 | -0.743 | 21.495 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 102 | LEU | 0 | 0.095 | -0.102 | 24.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 102 | LEU | 0 | -0.132 | 0.085 | 23.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 103 | GLN | 0 | 0.105 | -0.092 | 26.180 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | GLN | 0 | -0.104 | 0.069 | 28.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | GLU | 0 | 0.062 | -0.080 | 28.402 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 104 | GLU | -1 | -0.902 | -0.782 | 28.275 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 105 | ARG | 0 | 0.027 | -0.103 | 27.928 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 105 | ARG | 1 | 0.712 | 0.919 | 23.339 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 106 | TYR | 0 | 0.013 | -0.092 | 29.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 106 | TYR | 0 | -0.175 | 0.014 | 26.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 107 | GLU | 0 | 0.224 | -0.045 | 31.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | GLU | -1 | -1.061 | -0.887 | 34.565 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | GLY | 0 | -0.054 | -0.123 | 33.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | GLY | 0 | -0.025 | -0.028 | 31.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | LYS | 0 | 0.142 | 0.003 | 30.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | LYS | 1 | 0.704 | 1.011 | 30.329 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | ILE | 0 | 0.112 | -0.077 | 27.669 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ILE | 0 | -0.079 | 0.109 | 25.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | TYR | 0 | -0.044 | -0.138 | 26.519 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | TYR | 0 | -0.024 | 0.104 | 26.533 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLN | 0 | 0.083 | -0.067 | 23.007 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 113 | GLN | 0 | -0.054 | 0.073 | 22.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 114 | SER | 0 | 0.005 | -0.095 | 21.148 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 114 | SER | 0 | 0.010 | 0.099 | 20.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 115 | ASP | 0 | 0.141 | -0.085 | 22.553 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 115 | ASP | -1 | -0.968 | -0.802 | 24.831 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 116 | ASP | 0 | 0.100 | -0.075 | 22.352 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 116 | ASP | -1 | -0.929 | -0.792 | 22.061 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 117 | LYS | 0 | 0.029 | -0.089 | 23.019 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 117 | LYS | 1 | 0.767 | 0.991 | 24.463 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 118 | TYR | 0 | 0.018 | -0.143 | 20.703 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 118 | TYR | 0 | -0.101 | 0.077 | 19.973 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 119 | LYS | 0 | 0.105 | -0.060 | 21.934 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 119 | LYS | 1 | 0.842 | 1.037 | 22.568 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 120 | PHE | 0 | -0.005 | -0.140 | 19.210 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 120 | PHE | 0 | -0.080 | 0.087 | 18.538 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 121 | VAL | 0 | 0.144 | -0.061 | 16.287 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 121 | VAL | 0 | -0.120 | 0.115 | 14.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 122 | LYS | 0 | 0.046 | -0.111 | 15.800 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 122 | LYS | 1 | 0.793 | 1.000 | 16.939 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 123 | ALA | 0 | 0.088 | -0.120 | 14.859 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 123 | ALA | 0 | -0.069 | 0.123 | 14.233 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 124 | GLY | 0 | -0.031 | -0.112 | 15.340 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 125 | TRP | 0 | 0.084 | 0.029 | 16.206 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 125 | TRP | 0 | -0.060 | 0.087 | 18.568 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 126 | ILE | 0 | 0.125 | -0.104 | 18.818 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 126 | ILE | 0 | -0.097 | 0.105 | 19.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 127 | PHE | 0 | 0.024 | -0.091 | 21.100 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 127 | PHE | 0 | -0.079 | 0.074 | 22.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 128 | THR | 0 | 0.030 | -0.092 | 23.778 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 128 | THR | 0 | 0.025 | 0.108 | 27.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 129 | GLY | 0 | 0.104 | -0.054 | 27.113 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 130 | LEU | 0 | -0.057 | -0.042 | 27.066 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 130 | LEU | 0 | -0.074 | 0.109 | 23.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 131 | ARG | 0 | 0.126 | -0.096 | 28.561 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 131 | ARG | 1 | 0.732 | 1.000 | 32.640 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 132 | PRO | 0 | 0.019 | -0.091 | 30.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 133 | ASP | 0 | 0.017 | 0.017 | 31.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 133 | ASP | -1 | -0.915 | -0.855 | 34.725 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 134 | GLU | 0 | 0.099 | -0.113 | 34.095 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 134 | GLU | -1 | -0.910 | -0.777 | 34.076 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 135 | THR | 0 | -0.032 | -0.069 | 33.006 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 135 | THR | 0 | -0.033 | 0.054 | 32.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 136 | ILE | 0 | 0.099 | -0.088 | 32.964 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 136 | ILE | 0 | -0.061 | 0.095 | 31.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 137 | LYS | 0 | 0.048 | -0.094 | 33.255 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 137 | LYS | 1 | 0.756 | 0.984 | 36.106 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 138 | THR | 0 | -0.044 | -0.113 | 34.888 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 138 | THR | 0 | -0.018 | 0.043 | 33.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 139 | ASP | 0 | 0.116 | -0.026 | 35.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 139 | ASP | -1 | -0.896 | -0.794 | 33.845 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 140 | GLU | 0 | 0.115 | -0.093 | 37.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 140 | GLU | -1 | -0.914 | -0.812 | 38.552 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 141 | ASP | 0 | -0.030 | -0.125 | 39.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 141 | ASP | -1 | -0.913 | -0.828 | 40.302 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 142 | THR | 0 | -0.064 | -0.114 | 38.116 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 142 | THR | 0 | -0.058 | 0.028 | 36.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 143 | ASP | 0 | 0.125 | -0.055 | 37.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 143 | ASP | -1 | -0.958 | -0.846 | 37.161 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 144 | GLN | 0 | 0.055 | -0.091 | 33.445 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 144 | GLN | 0 | -0.119 | 0.083 | 30.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 145 | PRO | 0 | 0.056 | -0.076 | 33.889 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 146 | LYS | 0 | 0.084 | -0.029 | 32.149 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 146 | LYS | 1 | 0.779 | 1.013 | 30.014 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 147 | GLN | 0 | 0.110 | -0.088 | 31.986 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 147 | GLN | 0 | -0.090 | 0.096 | 33.665 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 148 | TYR | 0 | 0.057 | -0.100 | 29.115 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 148 | TYR | 0 | -0.072 | 0.097 | 26.800 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 149 | THR | 0 | 0.100 | -0.067 | 28.845 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 149 | THR | 0 | -0.038 | 0.085 | 27.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 150 | LYS | 0 | 0.120 | -0.103 | 28.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 150 | LYS | 1 | 0.706 | 1.030 | 31.969 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 151 | GLY | 0 | 0.011 | -0.114 | 27.805 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 152 | ASP | 0 | 0.036 | -0.006 | 23.792 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 152 | ASP | -1 | -0.873 | -0.770 | 22.855 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 153 | GLY | 0 | 0.040 | -0.103 | 21.381 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 154 | TYR | 0 | 0.031 | -0.002 | 17.274 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 154 | TYR | 0 | -0.092 | 0.046 | 16.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 155 | LEU | 0 | 0.080 | -0.100 | 14.828 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 155 | LEU | 0 | -0.118 | 0.107 | 13.995 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 156 | TYR | 0 | 0.079 | -0.094 | 12.400 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 156 | TYR | 0 | -0.108 | 0.076 | 13.863 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 157 | TYR | 0 | 0.068 | -0.095 | 11.155 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 157 | TYR | 0 | -0.105 | 0.077 | 6.355 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 158 | TYR | 0 | 0.137 | -0.090 | 11.066 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 158 | TYR | 0 | -0.147 | 0.047 | 13.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 159 | GLY | 0 | -0.006 | -0.102 | 13.151 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 160 | ASP | 0 | 0.107 | 0.016 | 15.076 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 160 | ASP | -1 | -0.941 | -0.800 | 18.954 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 161 | ASN | 0 | -0.059 | -0.119 | 17.244 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 161 | ASN | 0 | -0.060 | 0.077 | 19.468 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 162 | PRO | 0 | 0.102 | -0.090 | 12.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 163 | THR | 0 | 0.059 | 0.046 | 14.717 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 163 | THR | 0 | -0.099 | 0.029 | 15.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 164 | THR | 0 | -0.032 | -0.069 | 14.446 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 164 | THR | 0 | -0.054 | 0.064 | 14.128 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 165 | GLY | 0 | 0.069 | -0.086 | 15.272 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 166 | LEU | 0 | -0.015 | 0.001 | 17.811 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 166 | LEU | 0 | -0.069 | 0.089 | 19.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 167 | ALA | 0 | 0.186 | -0.094 | 18.679 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 167 | ALA | 0 | -0.047 | 0.130 | 17.747 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 168 | LYS | 0 | -0.051 | -0.148 | 19.458 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 168 | LYS | 1 | 0.700 | 0.973 | 19.180 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 169 | GLY | 0 | 0.093 | -0.064 | 21.919 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 170 | VAL | 0 | 0.027 | -0.039 | 20.766 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 170 | VAL | 0 | -0.089 | 0.099 | 21.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 171 | ALA | 0 | 0.070 | -0.104 | 20.321 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 171 | ALA | 0 | -0.033 | 0.127 | 19.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 172 | ASN | 0 | 0.074 | -0.077 | 19.859 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 172 | ASN | 0 | -0.107 | 0.055 | 22.404 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 173 | TYR | 0 | 0.110 | -0.088 | 18.928 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 173 | TYR | 0 | -0.159 | 0.055 | 17.717 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 174 | THR | 0 | 0.113 | -0.024 | 20.380 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 174 | THR | 0 | -0.047 | 0.084 | 23.189 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 175 | GLY | 0 | -0.017 | -0.120 | 19.738 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 176 | HIS | 0 | 0.029 | 0.025 | 18.910 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 176 | HIS | 0 | -0.092 | 0.091 | 18.916 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 177 | TRP | 0 | 0.082 | -0.079 | 16.293 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 177 | TRP | 0 | -0.102 | 0.054 | 15.397 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 178 | ASP | 0 | 0.096 | -0.094 | 15.841 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 178 | ASP | -1 | -0.842 | -0.753 | 16.662 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 179 | PHE | 0 | 0.050 | -0.094 | 15.100 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 179 | PHE | 0 | -0.055 | 0.096 | 15.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 180 | VAL | 0 | 0.114 | -0.114 | 15.428 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 180 | VAL | 0 | -0.118 | 0.109 | 15.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 181 | THR | 0 | 0.022 | -0.077 | 15.705 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 181 | THR | 0 | -0.071 | 0.038 | 18.763 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 182 | ASP | 0 | 0.067 | -0.056 | 18.022 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 182 | ASP | -1 | -0.837 | -0.802 | 18.063 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 183 | VAL | 0 | 0.013 | -0.067 | 18.904 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 183 | VAL | 0 | -0.107 | 0.103 | 21.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 184 | LYS | 0 | 0.142 | -0.112 | 22.586 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 184 | LYS | 1 | 0.795 | 1.029 | 22.746 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 185 | ARG | 0 | 0.174 | -0.062 | 25.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 185 | ARG | 1 | 0.635 | 0.938 | 29.165 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 186 | GLU | 0 | 0.030 | -0.152 | 28.792 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 186 | GLU | -1 | -0.918 | -0.783 | 30.825 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 187 | ARG | 0 | -0.020 | -0.154 | 26.947 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 187 | ARG | 1 | 0.676 | 0.954 | 21.591 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 188 | GLU | 0 | 0.066 | -0.090 | 27.843 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 188 | GLU | -1 | -0.870 | -0.750 | 27.737 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 189 | SER | 0 | -0.132 | -0.180 | 30.430 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 189 | SER | 0 | 0.071 | 0.060 | 33.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 198 | GLN | 0 | 0.124 | 0.006 | 38.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 198 | GLN | 0 | -0.098 | 0.093 | 38.201 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 199 | ALA | 0 | 0.078 | -0.137 | 34.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 199 | ALA | 0 | -0.031 | 0.136 | 33.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 200 | PHE | 0 | 0.020 | -0.086 | 32.330 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 200 | PHE | 0 | -0.107 | 0.080 | 29.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 201 | GLY | 0 | 0.072 | -0.079 | 28.246 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 202 | GLY | 0 | 0.048 | 0.010 | 26.706 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 203 | GLY | 0 | 0.003 | 0.022 | 28.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 204 | SER | 0 | 0.062 | 0.018 | 30.305 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 204 | SER | 0 | -0.014 | 0.059 | 33.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 205 | GLY | 0 | -0.044 | -0.084 | 31.367 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 206 | TYR | 0 | 0.016 | -0.024 | 26.887 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 206 | TYR | 0 | -0.043 | 0.105 | 24.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 207 | LYS | 0 | 0.003 | -0.081 | 27.044 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 207 | LYS | 1 | 0.806 | 1.019 | 28.415 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 208 | MET | 0 | 0.167 | -0.078 | 27.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 208 | MET | 0 | -0.078 | 0.123 | 23.098 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 209 | ASP | 0 | 0.072 | -0.084 | 28.252 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 209 | ASP | -1 | -0.867 | -0.769 | 29.462 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 210 | SER | 0 | 0.076 | -0.098 | 29.417 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 210 | SER | 0 | -0.020 | 0.089 | 33.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 211 | GLY | 0 | 0.055 | -0.050 | 29.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 212 | PHE | 0 | 0.025 | -0.001 | 25.594 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 212 | PHE | 0 | -0.129 | 0.089 | 24.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 213 | GLY | 0 | 0.065 | -0.111 | 23.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 214 | ASP | 0 | 0.056 | 0.011 | 24.891 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 214 | ASP | -1 | -0.891 | -0.817 | 28.832 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 215 | GLU | 0 | 0.094 | -0.144 | 27.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 215 | GLU | -1 | -0.920 | -0.818 | 28.442 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 216 | VAL | 0 | 0.056 | -0.096 | 23.947 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 216 | VAL | 0 | -0.062 | 0.117 | 22.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 217 | GLY | 0 | 0.023 | -0.080 | 20.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 218 | ALA | 0 | 0.100 | -0.017 | 21.152 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 218 | ALA | 0 | -0.037 | 0.106 | 22.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 219 | THR | 0 | -0.026 | -0.095 | 20.087 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 219 | THR | 0 | -0.009 | 0.055 | 19.792 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 220 | SER | 0 | 0.055 | -0.061 | 20.049 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 220 | SER | 0 | -0.047 | 0.029 | 19.959 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 221 | PHE | 0 | 0.049 | -0.073 | 21.611 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 221 | PHE | 0 | -0.082 | 0.084 | 21.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 222 | ALA | 0 | 0.166 | -0.092 | 24.100 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 222 | ALA | 0 | -0.062 | 0.108 | 24.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 223 | GLU | 0 | 0.099 | -0.089 | 24.971 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 223 | GLU | -1 | -0.847 | -0.765 | 23.222 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 224 | GLN | 0 | 0.043 | -0.140 | 26.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 224 | GLN | 0 | -0.161 | 0.075 | 29.795 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 225 | VAL | 0 | 0.042 | -0.128 | 29.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 225 | VAL | 0 | -0.080 | 0.112 | 28.823 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 226 | PHE | 0 | 0.114 | -0.099 | 31.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 226 | PHE | 0 | -0.105 | 0.098 | 36.296 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 227 | GLY | 0 | -0.072 | -0.126 | 35.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 228 | GLN | 0 | 0.048 | -0.022 | 32.416 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 228 | GLN | 0 | -0.030 | 0.126 | 30.138 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 229 | TYR | 0 | 0.070 | -0.067 | 33.279 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 229 | TYR | 0 | -0.077 | 0.067 | 34.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 230 | ALA | 0 | 0.199 | -0.011 | 31.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 230 | ALA | 0 | -0.106 | 0.046 | 31.646 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 231 | PRO | 0 | -0.113 | -0.126 | 25.893 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 232 | ARG | 0 | 0.104 | 0.017 | 27.240 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 232 | ARG | 1 | 0.695 | 0.972 | 27.102 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 233 | GLN | 0 | 0.069 | -0.118 | 24.894 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 233 | GLN | 0 | -0.036 | 0.101 | 24.228 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 234 | GLY | 0 | -0.029 | -0.104 | 24.890 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 235 | ASN | 0 | 0.014 | 0.002 | 25.291 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 235 | ASN | 0 | -0.018 | 0.092 | 25.557 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 236 | HIS | 0 | 0.093 | -0.089 | 21.290 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 236 | HIS | 0 | -0.114 | 0.091 | 20.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 237 | ARG | 0 | 0.214 | -0.056 | 20.722 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 237 | ARG | 1 | 0.817 | 1.025 | 22.226 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 238 | ALA | 0 | 0.078 | -0.125 | 17.707 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 238 | ALA | 0 | -0.066 | 0.114 | 16.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 239 | VAL | 0 | 0.030 | -0.127 | 18.569 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 239 | VAL | 0 | -0.097 | 0.095 | 20.693 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 240 | PHE | 0 | 0.064 | -0.091 | 16.677 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 240 | PHE | 0 | -0.062 | 0.094 | 13.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 241 | LYS | 0 | 0.161 | -0.057 | 17.392 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 241 | LYS | 1 | 0.756 | 1.020 | 19.098 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 242 | ALA | 0 | 0.119 | -0.109 | 15.837 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 242 | ALA | 0 | -0.037 | 0.120 | 15.997 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 243 | ASP | 0 | 0.106 | -0.079 | 16.268 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 243 | ASP | -1 | -0.944 | -0.817 | 17.632 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 244 | PHE | 0 | 0.094 | -0.112 | 16.501 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 244 | PHE | 0 | -0.089 | 0.110 | 15.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 245 | ASP | 0 | 0.066 | -0.114 | 17.582 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 245 | ASP | -1 | -0.872 | -0.770 | 21.476 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 246 | ALA | 0 | 0.126 | -0.107 | 18.733 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 246 | ALA | 0 | -0.052 | 0.113 | 18.439 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 247 | LYS | 0 | -0.056 | -0.118 | 14.783 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 247 | LYS | 1 | 0.794 | 1.041 | 13.710 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 248 | LYS | 0 | 0.098 | -0.107 | 13.381 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 248 | LYS | 1 | 0.778 | 1.012 | 12.198 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 249 | LEU | 0 | 0.147 | -0.088 | 12.239 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 249 | LEU | 0 | -0.096 | 0.108 | 11.181 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 250 | THR | 0 | -0.063 | -0.103 | 12.945 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 250 | THR | 0 | -0.032 | 0.066 | 15.695 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 251 | GLY | 0 | 0.013 | -0.103 | 15.403 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 252 | THR | 0 | 0.039 | 0.027 | 16.636 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 252 | THR | 0 | -0.078 | 0.045 | 19.393 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 253 | LEU | 0 | 0.024 | -0.111 | 16.717 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 253 | LEU | 0 | -0.085 | 0.120 | 13.363 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 254 | SER | 0 | 0.048 | -0.062 | 18.020 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 254 | SER | 0 | -0.045 | 0.035 | 22.090 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 255 | THR | 0 | -0.003 | -0.087 | 21.486 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 255 | THR | 0 | -0.051 | 0.063 | 22.503 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 256 | LYS | 0 | 0.157 | -0.071 | 23.770 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 256 | LYS | 1 | 0.673 | 0.991 | 27.304 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 257 | GLN | 0 | 0.076 | -0.097 | 27.348 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 257 | GLN | 0 | -0.090 | 0.091 | 27.468 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 258 | LYS | 0 | 0.130 | -0.097 | 30.071 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 258 | LYS | 1 | 0.723 | 1.005 | 33.313 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 259 | ALA | 0 | 0.150 | -0.060 | 33.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 259 | ALA | 0 | -0.086 | 0.099 | 35.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 260 | ILE | 0 | 0.089 | -0.087 | 36.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 260 | ILE | 0 | -0.081 | 0.087 | 39.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 261 | ALA | 0 | 0.152 | -0.098 | 38.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 261 | ALA | 0 | -0.073 | 0.114 | 42.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 262 | SER | 0 | 0.029 | -0.073 | 40.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 262 | SER | 0 | 0.000 | 0.075 | 42.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 263 | SER | 0 | -0.042 | -0.107 | 37.516 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 263 | SER | 0 | 0.007 | 0.088 | 36.732 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 264 | PRO | 0 | 0.003 | -0.060 | 35.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 265 | GLU | 0 | 0.074 | -0.013 | 32.816 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 265 | GLU | -1 | -0.893 | -0.798 | 31.721 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 266 | THR | 0 | 0.082 | -0.021 | 31.606 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 266 | THR | 0 | -0.067 | 0.031 | 30.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 267 | TYR | 0 | 0.060 | -0.099 | 27.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 267 | TYR | 0 | -0.064 | 0.085 | 25.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 268 | VAL | 0 | 0.085 | -0.090 | 25.751 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 268 | VAL | 0 | -0.130 | 0.100 | 24.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 269 | ASP | 0 | 0.144 | -0.132 | 21.798 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 269 | ASP | -1 | -0.906 | -0.782 | 21.114 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 270 | ARG | 0 | 0.006 | -0.103 | 19.482 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 270 | ARG | 1 | 0.750 | 0.983 | 18.769 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 271 | TYR | 0 | 0.048 | -0.118 | 15.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 271 | TYR | 0 | -0.099 | 0.075 | 14.276 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 272 | ASP | 0 | 0.131 | -0.053 | 16.297 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 272 | ASP | -1 | -0.871 | -0.790 | 16.827 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 273 | ILE | 0 | 0.088 | -0.118 | 12.430 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 273 | ILE | 0 | -0.085 | 0.104 | 10.724 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 274 | ASP | 0 | 0.072 | -0.088 | 11.823 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 274 | ASP | -1 | -0.905 | -0.811 | 13.106 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 275 | ALA | 0 | 0.085 | -0.089 | 9.394 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 275 | ALA | 0 | -0.066 | 0.112 | 8.510 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 276 | THR | 0 | -0.019 | -0.092 | 8.814 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 276 | THR | 0 | -0.071 | 0.052 | 9.204 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 277 | ILE | 0 | 0.139 | -0.096 | 8.664 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 277 | ILE | 0 | -0.103 | 0.117 | 11.559 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 278 | LYS | 0 | 0.063 | -0.119 | 9.512 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 278 | LYS | 1 | 0.832 | 1.063 | 8.278 | -1.335 | -1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 279 | GLY | 0 | -0.002 | -0.102 | 9.682 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 280 | ASN | 0 | 0.086 | 0.032 | 11.525 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 280 | ASN | 0 | -0.042 | 0.064 | 10.100 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 281 | ARG | 0 | 0.038 | -0.090 | 6.872 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 281 | ARG | 1 | 0.775 | 1.015 | 5.428 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 282 | PHE | 0 | 0.104 | -0.091 | 6.762 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 282 | PHE | 0 | -0.054 | 0.115 | 8.058 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 283 | ALA | 0 | 0.087 | -0.104 | 4.101 | -0.226 | -0.156 | 0.004 | -0.013 | -0.060 | 0.000 |
| 414 | A | 283 | ALA | 0 | -0.092 | 0.103 | 3.454 | -0.092 | 0.115 | 0.030 | -0.091 | -0.146 | 0.000 |
| 415 | A | 284 | GLY | 0 | -0.012 | -0.115 | 5.349 | 0.168 | 0.210 | -0.001 | -0.002 | -0.039 | 0.000 |
| 416 | A | 285 | SER | 0 | -0.013 | 0.015 | 6.523 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 285 | SER | 0 | 0.042 | 0.101 | 10.118 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 286 | ALA | 0 | 0.154 | -0.062 | 9.186 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 286 | ALA | 0 | -0.059 | 0.106 | 10.355 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 287 | ILE | 0 | 0.024 | -0.132 | 11.322 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 287 | ILE | 0 | -0.121 | 0.097 | 13.075 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 288 | ALA | 0 | 0.210 | -0.082 | 14.802 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 288 | ALA | 0 | -0.113 | 0.115 | 16.726 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 289 | LYS | 0 | -0.021 | -0.141 | 17.404 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 289 | LYS | 1 | 0.735 | 1.036 | 18.994 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 290 | ASN | 0 | 0.085 | -0.077 | 20.644 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 290 | ASN | 0 | -0.084 | 0.072 | 22.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 291 | THR | 0 | -0.077 | -0.102 | 20.903 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 291 | THR | 0 | -0.035 | 0.066 | 19.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 292 | LYS | 0 | 0.199 | -0.064 | 21.818 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 292 | LYS | 1 | 0.706 | 0.997 | 26.090 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 293 | SER | 0 | 0.078 | -0.108 | 24.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 293 | SER | 0 | -0.084 | 0.031 | 24.534 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 294 | SER | 0 | -0.036 | -0.072 | 26.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 294 | SER | 0 | -0.021 | 0.051 | 30.508 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 295 | PHE | 0 | 0.166 | -0.049 | 30.007 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 295 | PHE | 0 | -0.111 | 0.091 | 33.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 296 | LEU | 0 | 0.011 | -0.115 | 32.660 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 296 | LEU | 0 | -0.058 | 0.095 | 34.536 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 297 | GLU | 0 | -0.026 | -0.132 | 30.251 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 297 | GLU | -1 | -0.894 | -0.806 | 29.336 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 298 | PRO | 0 | -0.009 | -0.086 | 27.836 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 299 | ASN | 0 | 0.127 | -0.006 | 24.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 299 | ASN | 0 | -0.114 | 0.080 | 22.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 300 | PHE | 0 | 0.044 | -0.119 | 20.970 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 300 | PHE | 0 | -0.008 | 0.121 | 20.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 301 | PHE | 0 | 0.013 | -0.049 | 18.172 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 301 | PHE | 0 | -0.079 | 0.085 | 17.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 302 | ASN | 0 | 0.123 | -0.077 | 19.173 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 302 | ASN | 0 | -0.095 | 0.083 | 20.500 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 303 | LYS | 0 | 0.044 | -0.142 | 16.408 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 303 | LYS | 1 | 0.805 | 1.040 | 15.766 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 304 | ASN | 0 | 0.146 | -0.053 | 13.743 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 304 | ASN | 0 | -0.098 | 0.060 | 12.819 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 305 | ALA | 0 | 0.094 | -0.063 | 9.440 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 305 | ALA | 0 | -0.082 | 0.095 | 8.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 306 | ASP | 0 | 0.080 | -0.110 | 8.361 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 306 | ASP | -1 | -0.908 | -0.795 | 11.058 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 307 | ASN | 0 | 0.034 | -0.057 | 6.604 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 307 | ASN | 0 | -0.144 | 0.033 | 6.230 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 308 | ARG | 0 | 0.080 | -0.099 | 4.405 | -0.848 | -0.667 | -0.001 | -0.022 | -0.158 | 0.000 |
| 462 | A | 308 | ARG | 1 | 0.684 | 0.944 | 5.902 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 309 | LEU | 0 | 0.228 | -0.090 | 5.079 | -0.096 | -0.030 | -0.002 | -0.010 | -0.054 | 0.000 |
| 464 | A | 309 | LEU | 0 | -0.152 | 0.100 | 6.715 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 310 | GLU | 0 | -0.047 | -0.131 | 3.162 | 0.488 | 0.016 | 0.155 | 0.744 | -0.427 | -0.001 |
| 466 | A | 310 | GLU | -1 | -0.816 | -0.741 | 2.445 | -2.348 | -1.183 | 1.742 | -0.836 | -2.072 | -0.003 |
| 467 | A | 311 | GLY | 0 | 0.070 | -0.080 | 4.459 | -0.203 | -0.092 | -0.001 | -0.028 | -0.082 | 0.000 |
| 468 | A | 312 | GLY | 0 | -0.040 | -0.029 | 6.846 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 313 | PHE | 0 | 0.067 | 0.023 | 9.479 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 313 | PHE | 0 | -0.064 | 0.087 | 12.070 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 314 | TYR | 0 | 0.055 | -0.115 | 13.196 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 314 | TYR | 0 | -0.122 | 0.089 | 10.757 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 315 | GLY | 0 | 0.043 | -0.081 | 15.703 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 316 | GLU | 0 | 0.149 | 0.007 | 18.474 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 316 | GLU | -1 | -1.023 | -0.847 | 22.545 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 317 | ASN | 0 | 0.000 | -0.105 | 20.838 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 317 | ASN | 0 | -0.135 | 0.038 | 22.710 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 318 | ALA | 0 | 0.130 | -0.062 | 17.286 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 318 | ALA | 0 | -0.086 | 0.085 | 16.687 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 319 | GLU | 0 | 0.075 | -0.093 | 18.041 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 319 | GLU | -1 | -0.843 | -0.792 | 20.968 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 320 | GLU | 0 | 0.085 | -0.085 | 17.880 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 320 | GLU | -1 | -0.846 | -0.802 | 17.841 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 321 | LEU | 0 | 0.056 | -0.094 | 13.807 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 321 | LEU | 0 | -0.093 | 0.095 | 12.924 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 322 | ALA | 0 | 0.107 | -0.124 | 12.003 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 322 | ALA | 0 | -0.056 | 0.108 | 12.480 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 323 | GLY | 0 | -0.011 | -0.114 | 8.565 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 324 | LYS | 0 | 0.089 | 0.020 | 6.976 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 324 | LYS | 1 | 0.726 | 0.979 | 2.721 | 2.063 | 2.880 | 0.312 | -0.318 | -0.811 | 0.001 |
| 491 | A | 325 | PHE | 0 | 0.011 | -0.080 | 6.534 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 325 | PHE | 0 | -0.071 | 0.082 | 7.897 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 326 | LEU | 0 | 0.179 | -0.107 | 7.423 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 326 | LEU | 0 | -0.151 | 0.114 | 7.579 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 327 | THR | 0 | 0.035 | -0.055 | 8.799 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 327 | THR | 0 | -0.104 | 0.032 | 12.846 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 328 | ASN | 0 | 0.134 | -0.060 | 11.223 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 328 | ASN | 0 | -0.111 | 0.030 | 11.582 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 329 | ASP | 0 | 0.022 | -0.076 | 12.260 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 329 | ASP | -1 | -0.814 | -0.766 | 15.877 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 330 | ASN | 0 | 0.086 | -0.069 | 13.012 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 330 | ASN | 0 | -0.134 | 0.063 | 11.179 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 331 | SER | 0 | 0.106 | -0.078 | 13.860 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 331 | SER | 0 | -0.034 | 0.063 | 16.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 332 | VAL | 0 | 0.069 | -0.118 | 14.347 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 332 | VAL | 0 | -0.072 | 0.106 | 14.407 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 333 | PHE | 0 | 0.146 | -0.066 | 11.279 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 333 | PHE | 0 | -0.082 | 0.084 | 7.781 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 334 | ALA | 0 | 0.069 | -0.111 | 10.858 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 334 | ALA | 0 | -0.057 | 0.109 | 11.976 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 335 | VAL | 0 | 0.032 | -0.108 | 10.324 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 335 | VAL | 0 | -0.098 | 0.108 | 10.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 336 | PHE | 0 | 0.071 | -0.083 | 11.952 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 336 | PHE | 0 | -0.063 | 0.088 | 8.773 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 337 | ALA | 0 | 0.088 | -0.127 | 13.208 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 337 | ALA | 0 | -0.057 | 0.113 | 15.972 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 338 | GLY | 0 | -0.005 | -0.108 | 15.832 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 339 | LYS | 0 | 0.037 | 0.003 | 17.759 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 339 | LYS | 1 | 0.815 | 1.037 | 20.485 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 340 | GLN | 0 | 0.109 | -0.105 | 20.303 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 340 | GLN | 0 | -0.131 | 0.070 | 20.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 341 | ASP | 0 | -0.155 | -0.151 | 22.234 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 341 | ASP | -1 | -0.843 | -0.928 | 23.514 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |