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: 37RQL
Calculation Name: 4EQ6-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4EQ6
Chain ID: B
UniProt ID: P40465
Base Structure: X-ray
Registration Date: 2025-07-09
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 409 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2633813.554153 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2546543.876826 |
| FMO2-HF: Total energy | -87269.677327 |
| FMO2-MP2: Total energy | -87522.655911 |
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(B:1:MET)
Summations of interaction energy for
fragment #1(B:1:MET)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 0.752 | 3.706 | 0.201 | -0.854 | -2.3 | 0.003 |
Interaction energy analysis for fragmet #1(B:1:MET)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | B | 2 | GLU | -1 | -0.861 | -0.775 | 3.613 | 3.838 | 4.592 | 0.042 | -0.375 | -0.419 | -0.002 |
| 5 | B | 3 | VAL | 0 | 0.053 | -0.112 | 3.519 | 0.313 | 1.078 | 0.001 | -0.266 | -0.500 | 0.002 |
| 6 | B | 3 | VAL | 0 | -0.023 | 0.108 | 3.773 | -0.143 | -0.054 | 0.005 | -0.001 | -0.094 | 0.000 |
| 7 | B | 4 | LEU | 0 | 0.141 | -0.081 | 3.165 | 1.951 | 1.806 | -0.001 | 0.320 | -0.174 | 0.000 |
| 8 | B | 4 | LEU | 0 | -0.095 | 0.101 | 2.895 | -0.805 | -0.430 | 0.069 | -0.084 | -0.360 | 0.000 |
| 9 | B | 5 | LYS | 0 | 0.049 | -0.120 | 4.250 | 0.765 | 0.937 | -0.002 | -0.025 | -0.145 | 0.000 |
| 10 | B | 5 | LYS | 1 | 0.793 | 1.004 | 3.076 | -7.053 | -6.109 | 0.087 | -0.423 | -0.608 | 0.003 |
| 11 | B | 6 | ASN | 0 | 0.053 | -0.050 | 5.959 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 6 | ASN | 0 | -0.128 | 0.054 | 7.125 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 7 | ILE | 0 | 0.147 | -0.065 | 8.141 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 7 | ILE | 0 | -0.090 | 0.106 | 8.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 8 | ARG | 0 | 0.077 | -0.103 | 9.937 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 8 | ARG | 1 | 0.744 | 1.024 | 11.325 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 9 | ILE | 0 | 0.073 | -0.109 | 13.581 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 9 | ILE | 0 | -0.063 | 0.111 | 13.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 10 | TYR | 0 | 0.044 | -0.122 | 15.988 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 10 | TYR | 0 | -0.060 | 0.102 | 17.598 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 11 | PRO | 0 | 0.042 | -0.077 | 19.548 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 12 | LEU | 0 | 0.142 | 0.005 | 22.427 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 12 | LEU | 0 | -0.063 | 0.122 | 25.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 13 | SER | 0 | 0.086 | -0.081 | 25.460 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 13 | SER | 0 | -0.005 | 0.100 | 25.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 14 | ASN | 0 | 0.073 | -0.057 | 24.463 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 14 | ASN | 0 | -0.073 | 0.060 | 22.176 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 15 | PHE | 0 | 0.076 | -0.072 | 25.957 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 15 | PHE | 0 | -0.129 | 0.068 | 21.913 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 16 | ILE | 0 | 0.018 | -0.109 | 27.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 16 | ILE | 0 | -0.112 | 0.089 | 29.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 17 | THR | 0 | 0.083 | -0.084 | 29.752 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 17 | THR | 0 | -0.067 | 0.050 | 29.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 18 | SER | 0 | -0.002 | -0.093 | 30.261 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 18 | SER | 0 | -0.033 | 0.097 | 32.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 19 | THR | 0 | 0.046 | -0.063 | 32.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 19 | THR | 0 | -0.032 | 0.076 | 32.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 20 | LYS | 0 | 0.036 | -0.091 | 33.884 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 20 | LYS | 1 | 0.722 | 0.978 | 32.892 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 21 | ASN | 0 | 0.115 | -0.106 | 36.317 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 21 | ASN | 0 | -0.060 | 0.116 | 40.928 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 22 | TYR | 0 | 0.100 | -0.087 | 39.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 22 | TYR | 0 | -0.082 | 0.097 | 33.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 23 | ILE | 0 | 0.062 | -0.108 | 40.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 23 | ILE | 0 | -0.100 | 0.100 | 43.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 24 | ASN | 0 | 0.068 | -0.075 | 43.265 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 24 | ASN | 0 | -0.086 | 0.074 | 43.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 25 | LEU | 0 | 0.094 | -0.120 | 45.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 25 | LEU | 0 | -0.077 | 0.129 | 45.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 26 | PRO | 0 | 0.012 | -0.079 | 47.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 27 | ASN | 0 | 0.130 | 0.057 | 50.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 27 | ASN | 0 | -0.077 | 0.060 | 51.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 28 | GLU | 0 | 0.075 | -0.110 | 51.687 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 28 | GLU | -1 | -0.898 | -0.824 | 54.155 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 29 | LEU | 0 | 0.008 | -0.095 | 50.275 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 29 | LEU | 0 | -0.121 | 0.061 | 49.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 30 | ARG | 0 | 0.160 | -0.060 | 47.342 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 30 | ARG | 1 | 0.660 | 0.896 | 42.441 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 31 | ASN | 0 | -0.001 | -0.080 | 46.864 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 31 | ASN | 0 | -0.104 | 0.065 | 48.576 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 32 | LEU | 0 | 0.110 | -0.086 | 46.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 32 | LEU | 0 | -0.089 | 0.085 | 47.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 33 | ILE | 0 | 0.106 | -0.093 | 42.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 33 | ILE | 0 | -0.107 | 0.120 | 41.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 34 | SER | 0 | 0.052 | -0.056 | 39.462 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 34 | SER | 0 | -0.045 | 0.035 | 37.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 35 | GLU | 0 | 0.140 | -0.068 | 39.137 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 35 | GLU | -1 | -0.910 | -0.785 | 38.117 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 36 | GLU | 0 | 0.139 | -0.088 | 34.932 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 36 | GLU | -1 | -0.954 | -0.821 | 32.510 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 37 | GLN | 0 | 0.115 | -0.076 | 36.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 37 | GLN | 0 | -0.115 | 0.079 | 36.705 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 38 | GLU | 0 | 0.078 | -0.154 | 37.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 38 | GLU | -1 | -0.882 | -0.771 | 41.326 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 39 | SER | 0 | 0.008 | -0.070 | 37.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 39 | SER | 0 | -0.048 | 0.063 | 36.207 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 40 | LYS | 0 | -0.021 | -0.117 | 35.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 40 | LYS | 1 | 0.759 | 1.017 | 31.917 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 41 | LEU | 0 | 0.154 | -0.102 | 36.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 41 | LEU | 0 | -0.114 | 0.109 | 40.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 42 | GLY | 0 | 0.026 | -0.124 | 39.374 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 43 | PHE | 0 | 0.021 | -0.021 | 40.297 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 43 | PHE | 0 | -0.090 | 0.085 | 38.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 44 | LEU | 0 | 0.169 | -0.068 | 42.829 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 44 | LEU | 0 | -0.093 | 0.097 | 45.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 45 | HIS | 0 | 0.068 | -0.117 | 45.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 45 | HIS | 0 | -0.046 | 0.110 | 48.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 46 | ILE | 0 | 0.069 | -0.075 | 48.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 46 | ILE | 0 | -0.100 | 0.093 | 51.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 47 | ILE | 0 | 0.101 | -0.120 | 52.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 47 | ILE | 0 | -0.118 | 0.099 | 52.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 48 | GLU | 0 | 0.136 | -0.087 | 55.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 48 | GLU | -1 | -0.789 | -0.725 | 57.273 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 49 | SER | 0 | 0.080 | -0.108 | 58.371 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 49 | SER | 0 | 0.009 | 0.101 | 62.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 50 | ASP | 0 | 0.028 | -0.076 | 61.828 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 50 | ASP | -1 | -0.907 | -0.798 | 62.092 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 51 | PHE | 0 | 0.171 | -0.045 | 61.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 51 | PHE | 0 | -0.086 | 0.087 | 64.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 52 | LYS | 0 | 0.016 | -0.119 | 62.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 52 | LYS | 1 | 0.911 | 1.070 | 64.101 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 53 | PRO | 0 | -0.015 | -0.087 | 58.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 54 | SER | 0 | 0.092 | 0.065 | 59.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 54 | SER | 0 | -0.045 | 0.014 | 57.499 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 55 | VAL | 0 | 0.061 | -0.132 | 58.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 55 | VAL | 0 | -0.064 | 0.118 | 58.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 56 | ALA | 0 | 0.144 | -0.068 | 55.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 56 | ALA | 0 | -0.065 | 0.103 | 53.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 57 | LEU | 0 | 0.101 | -0.082 | 53.869 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 57 | LEU | 0 | -0.085 | 0.101 | 53.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 58 | GLN | 0 | 0.063 | -0.104 | 54.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 58 | GLN | 0 | -0.126 | 0.053 | 58.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 59 | LYS | 0 | 0.064 | -0.099 | 54.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 59 | LYS | 1 | 0.785 | 1.005 | 53.850 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 60 | LEU | 0 | 0.077 | -0.067 | 50.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 60 | LEU | 0 | -0.110 | 0.071 | 48.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 61 | VAL | 0 | 0.036 | -0.080 | 50.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 61 | VAL | 0 | -0.115 | 0.081 | 52.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 62 | ASN | 0 | 0.206 | -0.015 | 51.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 62 | ASN | 0 | -0.172 | 0.026 | 54.684 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 63 | CYS | 0 | 0.107 | -0.121 | 49.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 63 | CYS | 0 | -0.186 | 0.111 | 48.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 64 | THR | 0 | 0.021 | -0.115 | 48.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 64 | THR | 0 | -0.072 | 0.079 | 51.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 65 | THR | 0 | -0.035 | -0.116 | 49.140 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 65 | THR | 0 | -0.018 | 0.080 | 47.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 66 | GLY | 0 | 0.029 | -0.091 | 49.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 67 | ASP | 0 | 0.005 | -0.023 | 48.702 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 67 | ASP | -1 | -0.869 | -0.820 | 46.593 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 68 | GLU | 0 | 0.119 | -0.079 | 47.395 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 68 | GLU | -1 | -0.897 | -0.784 | 44.681 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 69 | LYS | 0 | -0.001 | -0.121 | 48.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 69 | LYS | 1 | 0.801 | 1.045 | 49.971 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 70 | ILE | 0 | 0.130 | -0.090 | 48.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 70 | ILE | 0 | -0.120 | 0.113 | 48.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 71 | LEU | 0 | 0.137 | -0.099 | 49.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 71 | LEU | 0 | -0.132 | 0.094 | 49.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 72 | ILE | 0 | 0.073 | -0.096 | 51.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 72 | ILE | 0 | -0.097 | 0.087 | 53.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 73 | ILE | 0 | 0.105 | -0.095 | 53.587 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 73 | ILE | 0 | -0.096 | 0.092 | 51.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 74 | ASP | 0 | 0.127 | -0.065 | 54.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 74 | ASP | -1 | -0.841 | -0.771 | 58.446 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 75 | ILE | 0 | 0.121 | -0.100 | 58.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 75 | ILE | 0 | -0.118 | 0.081 | 55.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 76 | VAL | 0 | 0.033 | -0.124 | 59.633 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 76 | VAL | 0 | -0.106 | 0.103 | 60.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 77 | SER | 0 | 0.031 | -0.065 | 61.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 77 | SER | 0 | -0.029 | 0.100 | 64.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 78 | ILE | 0 | 0.066 | -0.113 | 62.255 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 78 | ILE | 0 | -0.118 | 0.081 | 62.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 79 | TRP | 0 | 0.096 | -0.107 | 59.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 79 | TRP | 0 | -0.142 | 0.058 | 56.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 80 | SER | 0 | 0.066 | -0.083 | 60.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 80 | SER | 0 | -0.065 | 0.040 | 60.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 81 | GLN | 0 | 0.070 | -0.104 | 61.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 81 | GLN | 0 | -0.104 | 0.067 | 65.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 82 | GLN | 0 | 0.111 | -0.067 | 65.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 82 | GLN | 0 | -0.079 | 0.102 | 66.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 83 | LYS | 0 | 0.097 | -0.084 | 66.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 83 | LYS | 1 | 0.818 | 1.033 | 67.930 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 84 | GLN | 0 | 0.004 | -0.148 | 63.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 84 | GLN | 0 | -0.098 | 0.091 | 63.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 85 | ARG | 0 | 0.132 | -0.055 | 61.161 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 85 | ARG | 1 | 0.811 | 1.042 | 61.392 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 86 | GLN | 0 | 0.041 | -0.076 | 58.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 86 | GLN | 0 | -0.077 | 0.090 | 55.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 87 | HIS | 0 | 0.087 | -0.094 | 57.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 87 | HIS | 0 | -0.012 | 0.104 | 54.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 88 | GLY | 0 | -0.013 | -0.102 | 53.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 89 | ALA | 0 | 0.102 | 0.018 | 52.733 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 89 | ALA | 0 | -0.078 | 0.089 | 55.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 90 | ILE | 0 | 0.034 | -0.116 | 53.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 90 | ILE | 0 | -0.057 | 0.129 | 51.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 91 | TYR | 0 | 0.057 | -0.100 | 54.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 91 | TYR | 0 | -0.048 | 0.102 | 58.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 92 | MET | 0 | 0.190 | -0.065 | 55.787 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 92 | MET | 0 | -0.146 | 0.106 | 55.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 93 | ASN | 0 | 0.088 | -0.097 | 57.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 93 | ASN | 0 | -0.164 | 0.051 | 60.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 94 | SER | 0 | 0.101 | -0.073 | 60.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 94 | SER | 0 | 0.008 | 0.084 | 59.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 95 | LEU | 0 | 0.041 | -0.098 | 61.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 95 | LEU | 0 | -0.008 | 0.130 | 64.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 96 | SER | 0 | -0.041 | -0.111 | 60.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 96 | SER | 0 | -0.031 | 0.073 | 59.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 97 | CYS | 0 | 0.049 | -0.114 | 57.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 97 | CYS | 0 | -0.151 | 0.101 | 55.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 98 | ILE | 0 | 0.121 | -0.096 | 58.337 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 98 | ILE | 0 | -0.040 | 0.130 | 61.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 99 | ASN | 0 | 0.053 | -0.054 | 58.883 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 99 | ASN | 0 | -0.030 | 0.071 | 58.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 100 | ILE | 0 | 0.136 | -0.076 | 55.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 100 | ILE | 0 | -0.072 | 0.096 | 51.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 101 | THR | 0 | -0.045 | -0.094 | 53.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 101 | THR | 0 | -0.009 | 0.059 | 55.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 102 | GLY | 0 | 0.070 | -0.079 | 54.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 103 | LEU | 0 | 0.165 | 0.031 | 54.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 103 | LEU | 0 | -0.112 | 0.093 | 51.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 104 | ILE | 0 | 0.125 | -0.073 | 50.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 104 | ILE | 0 | -0.157 | 0.055 | 48.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 105 | VAL | 0 | 0.079 | -0.089 | 50.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 105 | VAL | 0 | -0.102 | 0.083 | 53.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 106 | PHE | 0 | 0.059 | -0.082 | 51.126 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 106 | PHE | 0 | -0.066 | 0.075 | 51.991 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 107 | LEU | 0 | 0.091 | -0.097 | 48.519 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 107 | LEU | 0 | -0.095 | 0.076 | 47.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 108 | GLU | 0 | 0.117 | -0.073 | 46.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 108 | GLU | -1 | -0.901 | -0.820 | 46.294 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 109 | LEU | 0 | 0.140 | -0.082 | 46.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 109 | LEU | 0 | -0.137 | 0.088 | 49.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 110 | LEU | 0 | 0.104 | -0.077 | 47.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 110 | LEU | 0 | -0.120 | 0.075 | 46.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 111 | TYR | 0 | 0.090 | -0.081 | 43.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 111 | TYR | 0 | -0.138 | 0.052 | 37.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 112 | ASP | 0 | 0.066 | -0.091 | 42.948 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 112 | ASP | -1 | -1.016 | -0.867 | 43.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 113 | SER | 0 | 0.024 | -0.117 | 44.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 113 | SER | 0 | -0.107 | 0.032 | 47.265 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 114 | PRO | 0 | 0.048 | -0.085 | 44.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 115 | MET | 0 | 0.108 | 0.021 | 47.131 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 115 | MET | 0 | -0.093 | 0.091 | 48.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 116 | ASP | 0 | 0.118 | -0.102 | 49.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 116 | ASP | -1 | -0.920 | -0.786 | 50.586 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 117 | ALA | 0 | 0.049 | -0.128 | 50.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 117 | ALA | 0 | -0.053 | 0.116 | 49.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 118 | LEU | 0 | 0.094 | -0.099 | 51.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 118 | LEU | 0 | -0.078 | 0.103 | 48.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 119 | ARG | 0 | 0.147 | -0.110 | 52.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 119 | ARG | 1 | 0.791 | 1.053 | 53.069 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 120 | ARG | 0 | 0.041 | -0.095 | 55.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 120 | ARG | 1 | 0.835 | 1.041 | 54.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 121 | CYS | 0 | -0.044 | -0.131 | 55.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 121 | CYS | 0 | -0.114 | 0.080 | 54.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 122 | GLN | 0 | 0.000 | -0.073 | 56.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 122 | GLN | 0 | -0.117 | 0.058 | 59.922 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 123 | VAL | 0 | 0.109 | -0.073 | 54.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 123 | VAL | 0 | -0.042 | 0.109 | 52.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 124 | ASP | 0 | 0.033 | -0.135 | 55.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 124 | ASP | -1 | -0.900 | -0.797 | 57.077 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 125 | ASN | 0 | 0.149 | -0.078 | 53.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 125 | ASN | 0 | -0.102 | 0.071 | 52.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 126 | PHE | 0 | 0.050 | -0.089 | 49.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 126 | PHE | 0 | -0.094 | 0.079 | 48.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 127 | ASN | 0 | 0.111 | -0.043 | 48.027 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 127 | ASN | 0 | -0.169 | 0.024 | 49.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 128 | PHE | 0 | 0.158 | -0.068 | 47.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 128 | PHE | 0 | -0.128 | 0.033 | 47.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 129 | GLN | 0 | 0.115 | -0.079 | 43.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 129 | GLN | 0 | -0.068 | 0.127 | 41.126 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 130 | LEU | 0 | 0.098 | -0.116 | 44.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 130 | LEU | 0 | -0.144 | 0.094 | 44.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 131 | ARG | 0 | 0.121 | -0.078 | 43.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 131 | ARG | 1 | 0.749 | 0.987 | 44.212 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 132 | GLY | 0 | -0.019 | -0.121 | 43.956 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 133 | ILE | 0 | 0.053 | -0.010 | 46.098 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 133 | ILE | 0 | -0.067 | 0.097 | 45.753 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 134 | VAL | 0 | 0.108 | -0.096 | 48.255 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 134 | VAL | 0 | -0.079 | 0.102 | 50.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 135 | ILE | 0 | 0.050 | -0.097 | 51.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 135 | ILE | 0 | -0.088 | 0.086 | 49.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 136 | ASP | 0 | 0.137 | -0.079 | 52.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 136 | ASP | -1 | -0.871 | -0.787 | 55.871 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 137 | ASN | 0 | 0.102 | -0.096 | 56.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 137 | ASN | 0 | -0.098 | 0.090 | 58.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 138 | LEU | 0 | 0.066 | -0.127 | 53.971 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 138 | LEU | 0 | -0.062 | 0.106 | 50.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 139 | SER | 0 | 0.047 | -0.089 | 55.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 139 | SER | 0 | -0.038 | 0.068 | 57.855 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 140 | PHE | 0 | -0.029 | -0.097 | 58.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 140 | PHE | 0 | -0.068 | 0.104 | 60.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 141 | LEU | 0 | 0.113 | -0.097 | 56.260 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 141 | LEU | 0 | -0.089 | 0.097 | 53.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 142 | ASN | 0 | -0.047 | -0.092 | 57.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 142 | ASN | 0 | 0.003 | -0.011 | 54.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 153 | ASN | 0 | 0.166 | 0.039 | 54.343 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 153 | ASN | 0 | -0.042 | 0.087 | 55.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 154 | LEU | 0 | 0.090 | -0.122 | 50.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 154 | LEU | 0 | -0.048 | 0.149 | 47.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 155 | SER | 0 | 0.072 | -0.069 | 48.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 155 | SER | 0 | -0.004 | 0.084 | 48.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 156 | LYS | 0 | 0.086 | -0.080 | 48.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 156 | LYS | 1 | 0.790 | 1.041 | 52.416 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 157 | PHE | 0 | 0.086 | -0.079 | 49.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 157 | PHE | 0 | -0.076 | 0.085 | 49.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 158 | GLU | 0 | 0.146 | -0.078 | 45.537 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 158 | GLU | -1 | -0.923 | -0.802 | 42.218 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 159 | LYS | 0 | 0.046 | -0.102 | 44.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 159 | LYS | 1 | 0.754 | 0.999 | 46.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 160 | LEU | 0 | 0.117 | -0.089 | 45.584 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 160 | LEU | 0 | -0.097 | 0.089 | 48.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 161 | PHE | 0 | 0.072 | -0.112 | 44.313 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 161 | PHE | 0 | -0.026 | 0.128 | 39.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 162 | LYS | 0 | 0.135 | -0.050 | 41.144 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 162 | LYS | 1 | 0.853 | 1.050 | 39.193 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 163 | ILE | 0 | 0.004 | -0.129 | 41.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 163 | ILE | 0 | -0.084 | 0.112 | 43.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 164 | LEU | 0 | 0.129 | -0.086 | 42.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 164 | LEU | 0 | -0.057 | 0.102 | 44.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 165 | ARG | 0 | 0.142 | -0.087 | 39.524 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 165 | ARG | 1 | 0.793 | 1.058 | 35.919 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 166 | LYS | 0 | 0.039 | -0.104 | 38.217 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 166 | LYS | 1 | 0.794 | 1.020 | 38.494 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 167 | LEU | 0 | 0.113 | -0.054 | 38.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 167 | LEU | 0 | -0.100 | 0.097 | 42.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 168 | ARG | 0 | 0.091 | -0.077 | 39.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 168 | ARG | 1 | 0.707 | 0.989 | 37.642 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 169 | GLU | 0 | 0.074 | -0.094 | 35.476 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 169 | GLU | -1 | -0.954 | -0.831 | 32.577 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 170 | PHE | 0 | 0.038 | -0.090 | 35.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 170 | PHE | 0 | -0.136 | 0.054 | 36.987 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 171 | LEU | 0 | 0.086 | -0.108 | 37.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 171 | LEU | 0 | -0.085 | 0.091 | 40.687 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 172 | GLY | 0 | 0.042 | -0.066 | 37.782 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 173 | CYS | 0 | 0.136 | 0.014 | 38.595 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 173 | CYS | 0 | -0.159 | 0.104 | 42.806 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 174 | TRP | 0 | 0.140 | -0.078 | 41.243 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 174 | TRP | 0 | -0.081 | 0.100 | 42.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 175 | ILE | 0 | -0.016 | -0.144 | 42.758 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 175 | ILE | 0 | -0.069 | 0.100 | 42.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 176 | ILE | 0 | 0.124 | -0.076 | 45.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 176 | ILE | 0 | -0.083 | 0.100 | 47.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 177 | THR | 0 | 0.030 | -0.064 | 48.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 177 | THR | 0 | -0.068 | 0.052 | 48.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 178 | LYS | 0 | 0.164 | -0.072 | 50.754 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 178 | LYS | 1 | 0.695 | 0.988 | 54.547 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 179 | SER | 0 | -0.038 | -0.108 | 53.970 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 179 | SER | 0 | -0.033 | 0.045 | 54.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 180 | PHE | 0 | 0.076 | -0.087 | 55.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 180 | PHE | 0 | -0.048 | 0.118 | 60.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 181 | PRO | 0 | 0.077 | -0.065 | 58.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 182 | THR | 0 | -0.020 | 0.003 | 59.430 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 182 | THR | 0 | 0.006 | 0.062 | 59.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 183 | ASP | 0 | 0.113 | -0.082 | 60.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 183 | ASP | -1 | -0.960 | -0.830 | 64.289 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 184 | PHE | 0 | 0.090 | -0.072 | 62.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 184 | PHE | 0 | -0.075 | 0.075 | 61.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 185 | TYR | 0 | 0.040 | -0.081 | 61.567 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 185 | TYR | 0 | -0.149 | 0.061 | 56.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 186 | ASN | 0 | 0.091 | -0.094 | 62.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 186 | ASN | 0 | -0.082 | 0.093 | 64.872 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 187 | GLY | 0 | 0.017 | -0.081 | 65.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 188 | ILE | 0 | 0.086 | 0.014 | 68.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 188 | ILE | 0 | -0.048 | 0.104 | 70.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 189 | GLU | 0 | 0.030 | -0.115 | 71.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 189 | GLU | -1 | -0.970 | -0.831 | 74.817 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 190 | ASN | 0 | 0.060 | -0.056 | 69.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 190 | ASN | 0 | -0.107 | 0.033 | 69.729 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 191 | THR | 0 | 0.075 | -0.092 | 69.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 191 | THR | 0 | -0.058 | 0.063 | 71.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 192 | LEU | 0 | 0.038 | -0.095 | 66.596 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 192 | LEU | 0 | -0.103 | 0.091 | 65.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 193 | VAL | 0 | -0.142 | -0.177 | 65.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 193 | VAL | 0 | 0.045 | 0.040 | 65.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 208 | PRO | 0 | 0.036 | 0.018 | 53.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 209 | THR | 0 | 0.057 | 0.013 | 55.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 209 | THR | 0 | -0.038 | 0.057 | 53.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 210 | LYS | 0 | 0.070 | -0.068 | 54.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 210 | LYS | 1 | 0.846 | 1.064 | 56.994 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 211 | LEU | 0 | 0.007 | -0.148 | 51.937 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 211 | LEU | 0 | -0.007 | 0.131 | 51.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 212 | PRO | 0 | -0.005 | -0.122 | 49.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 213 | ASP | 0 | 0.137 | 0.020 | 47.607 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 213 | ASP | -1 | -0.913 | -0.813 | 45.767 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 214 | SER | 0 | 0.023 | -0.067 | 44.167 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 214 | SER | 0 | -0.053 | 0.045 | 44.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 215 | TYR | 0 | 0.165 | -0.063 | 43.853 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 215 | TYR | 0 | -0.135 | 0.043 | 47.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 216 | MET | 0 | 0.082 | -0.089 | 44.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 216 | MET | 0 | -0.099 | 0.089 | 47.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 217 | LYS | 0 | 0.114 | -0.066 | 42.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 217 | LYS | 1 | 0.715 | 0.994 | 40.381 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 218 | GLY | 0 | -0.058 | -0.147 | 40.562 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 219 | MET | 0 | 0.089 | 0.030 | 40.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 219 | MET | 0 | -0.152 | 0.070 | 44.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 220 | ASP | 0 | 0.083 | -0.107 | 40.252 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 220 | ASP | -1 | -0.878 | -0.780 | 38.447 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 221 | LEU | 0 | 0.062 | -0.121 | 41.048 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 221 | LEU | 0 | -0.081 | 0.109 | 43.362 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 222 | ILE | 0 | 0.066 | -0.093 | 44.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 222 | ILE | 0 | -0.112 | 0.091 | 45.789 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 223 | ILE | 0 | 0.125 | -0.099 | 47.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 223 | ILE | 0 | -0.103 | 0.092 | 48.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 224 | TYR | 0 | 0.106 | -0.084 | 50.608 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 224 | TYR | 0 | -0.182 | 0.055 | 53.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 225 | ARG | 0 | 0.112 | -0.104 | 54.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 225 | ARG | 1 | 0.714 | 0.996 | 56.492 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 226 | GLU | 0 | 0.083 | -0.085 | 57.103 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 226 | GLU | -1 | -0.892 | -0.767 | 57.836 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 227 | VAL | 0 | 0.037 | -0.156 | 60.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 227 | VAL | 0 | -0.107 | 0.087 | 62.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 228 | VAL | 0 | 0.106 | -0.039 | 63.314 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 228 | VAL | 0 | -0.076 | 0.087 | 61.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 229 | ASP | 0 | 0.101 | -0.106 | 64.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 229 | ASP | -1 | -0.846 | -0.773 | 65.546 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 230 | GLY | 0 | -0.003 | -0.107 | 66.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 231 | ARG | 0 | 0.017 | 0.010 | 64.555 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 231 | ARG | 1 | 0.741 | 0.973 | 61.106 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 232 | PRO | 0 | -0.031 | -0.130 | 60.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 233 | GLN | 0 | 0.067 | -0.002 | 57.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 233 | GLN | 0 | -0.031 | 0.110 | 57.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 234 | TYR | 0 | 0.064 | -0.077 | 54.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 234 | TYR | 0 | -0.064 | 0.098 | 53.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 235 | ARG | 0 | 0.109 | -0.075 | 52.294 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 235 | ARG | 1 | 0.776 | 0.996 | 52.545 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 236 | ARG | 0 | 0.145 | -0.091 | 47.906 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 236 | ARG | 1 | 0.820 | 1.047 | 42.052 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 237 | ILE | 0 | -0.123 | -0.139 | 46.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 237 | ILE | 0 | 0.067 | 0.041 | 48.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |