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: 2LYGR
Calculation Name: 5EFT-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5EFT
Chain ID: B
UniProt ID: B6SCH3
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 501 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3740168.872239 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3634353.229126 |
| FMO2-HF: Total energy | -105815.643113 |
| FMO2-MP2: Total energy | -106127.113067 |
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:4:LEU)
Summations of interaction energy for
fragment #1(B:4:LEU)
| 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. |
| -9.668 | -9.051 | 0.006 | 0.662 | -1.286 | -0.001 |
Interaction energy analysis for fragmet #1(B:4:LEU)
| 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 | 5 | GLU | -1 | -0.891 | -0.826 | 3.331 | -8.404 | -9.323 | 0.003 | 1.350 | -0.434 | -0.003 |
| 5 | B | 6 | ARG | 0 | 0.048 | -0.081 | 3.497 | 1.178 | 2.187 | -0.003 | -0.496 | -0.510 | 0.001 |
| 6 | B | 6 | ARG | 1 | 0.774 | 1.004 | 4.162 | 0.505 | 0.566 | -0.001 | -0.007 | -0.053 | 0.000 |
| 7 | B | 7 | ARG | 0 | 0.025 | -0.107 | 4.056 | 2.040 | 2.202 | 0.000 | -0.046 | -0.116 | 0.000 |
| 8 | B | 7 | ARG | 1 | 0.734 | 0.977 | 6.348 | -1.086 | -1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 8 | THR | 0 | 0.061 | -0.046 | 6.886 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 8 | THR | 0 | -0.006 | 0.078 | 10.641 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 9 | PHE | 0 | 0.126 | -0.075 | 10.461 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 9 | PHE | 0 | -0.059 | 0.100 | 14.026 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 10 | GLY | 0 | -0.017 | -0.109 | 13.298 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 11 | SER | 0 | -0.002 | 0.018 | 11.142 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 11 | SER | 0 | -0.050 | 0.032 | 10.019 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 12 | TYR | 0 | 0.062 | -0.093 | 11.538 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 12 | TYR | 0 | -0.045 | 0.102 | 13.070 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 13 | LYS | 0 | 0.012 | -0.107 | 8.665 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 13 | LYS | 1 | 0.907 | 1.065 | 3.616 | -7.353 | -7.049 | 0.007 | -0.139 | -0.173 | 0.001 |
| 20 | B | 14 | ILE | 0 | 0.079 | -0.082 | 10.003 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 14 | ILE | 0 | -0.108 | 0.077 | 13.350 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 15 | GLU | 0 | 0.123 | -0.061 | 10.787 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 15 | GLU | -1 | -0.988 | -0.861 | 7.758 | 2.227 | 2.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 16 | GLU | 0 | 0.088 | -0.132 | 11.412 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 16 | GLU | -1 | -0.862 | -0.764 | 14.237 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 17 | LEU | 0 | 0.141 | -0.060 | 14.579 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 17 | LEU | 0 | -0.089 | 0.103 | 16.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 18 | THR | 0 | -0.085 | -0.120 | 16.965 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 18 | THR | 0 | -0.045 | 0.055 | 18.409 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 19 | ILE | 0 | -0.033 | -0.114 | 20.079 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 19 | ILE | 0 | 0.057 | 0.028 | 21.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 43 | LYS | 0 | 0.206 | 0.043 | 24.135 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 43 | LYS | 1 | 0.749 | 1.031 | 23.508 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 44 | LYS | 0 | 0.063 | -0.095 | 19.579 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 44 | LYS | 1 | 0.810 | 1.020 | 16.875 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 45 | ILE | 0 | 0.001 | -0.111 | 19.153 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 45 | ILE | 0 | -0.047 | 0.088 | 19.412 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 46 | PRO | 0 | 0.044 | -0.071 | 16.429 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 47 | LEU | 0 | 0.119 | -0.005 | 14.850 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 47 | LEU | 0 | -0.127 | 0.100 | 13.395 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 48 | LEU | 0 | 0.103 | -0.103 | 13.241 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 48 | LEU | 0 | -0.101 | 0.106 | 14.263 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 49 | ASP | 0 | 0.087 | -0.114 | 10.491 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 49 | ASP | -1 | -0.958 | -0.783 | 8.516 | 1.211 | 1.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 50 | ASP | 0 | 0.069 | -0.108 | 12.014 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 50 | ASP | -1 | -0.843 | -0.814 | 16.039 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 51 | GLY | 0 | 0.068 | -0.073 | 12.462 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 52 | ILE | 0 | 0.067 | -0.023 | 13.196 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 52 | ILE | 0 | -0.109 | 0.100 | 17.248 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 53 | PHE | 0 | 0.136 | -0.076 | 15.937 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 53 | PHE | 0 | -0.119 | 0.090 | 14.763 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 54 | GLU | 0 | 0.010 | -0.115 | 12.613 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 54 | GLU | -1 | -0.883 | -0.826 | 10.629 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 55 | LEU | 0 | 0.120 | -0.076 | 14.058 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 55 | LEU | 0 | -0.108 | 0.090 | 16.072 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 56 | LEU | 0 | 0.083 | -0.097 | 16.410 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 56 | LEU | 0 | -0.077 | 0.099 | 19.601 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 57 | ASN | 0 | 0.189 | -0.026 | 17.186 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 57 | ASN | 0 | -0.149 | 0.042 | 16.215 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 58 | TYR | 0 | -0.001 | -0.104 | 16.843 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 58 | TYR | 0 | -0.032 | 0.056 | 10.749 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 59 | LEU | 0 | 0.107 | -0.065 | 17.734 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 59 | LEU | 0 | -0.124 | 0.085 | 19.714 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 60 | ILE | 0 | 0.155 | -0.044 | 21.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 60 | ILE | 0 | -0.121 | 0.066 | 21.299 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 61 | ASP | 0 | 0.031 | -0.083 | 20.521 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 61 | ASP | -1 | -0.895 | -0.771 | 19.593 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 62 | GLY | 0 | 0.097 | -0.067 | 21.756 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 63 | THR | 0 | -0.018 | -0.001 | 18.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 63 | THR | 0 | -0.032 | 0.072 | 16.099 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 64 | ASN | 0 | 0.134 | -0.057 | 19.206 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 64 | ASN | 0 | -0.134 | 0.075 | 20.171 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 65 | PHE | 0 | 0.161 | -0.084 | 16.250 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 65 | PHE | 0 | -0.137 | 0.105 | 14.515 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 66 | ASN | 0 | 0.042 | -0.068 | 14.666 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 66 | ASN | 0 | -0.079 | 0.066 | 17.136 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 67 | LYS | 0 | -0.062 | -0.155 | 14.644 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 67 | LYS | 1 | 0.835 | 1.039 | 16.143 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 68 | THR | 0 | 0.078 | -0.065 | 12.544 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 68 | THR | 0 | -0.051 | 0.049 | 12.740 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 69 | CYS | 0 | 0.124 | -0.085 | 8.311 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 69 | CYS | 0 | -0.109 | 0.114 | 7.374 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 70 | TYR | 0 | 0.036 | -0.116 | 8.089 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 70 | TYR | 0 | 0.009 | 0.133 | 10.694 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 71 | CYS | 0 | 0.075 | -0.083 | 10.784 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 71 | CYS | 0 | -0.096 | 0.123 | 10.881 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 72 | GLY | 0 | 0.071 | -0.091 | 10.192 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 73 | PHE | 0 | 0.042 | -0.015 | 11.214 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 73 | PHE | 0 | -0.060 | 0.109 | 6.502 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 74 | ASN | 0 | 0.151 | -0.044 | 12.634 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 74 | ASN | 0 | -0.085 | 0.098 | 16.172 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 75 | TYR | 0 | 0.086 | -0.095 | 16.116 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 75 | TYR | 0 | -0.137 | 0.072 | 12.022 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 76 | SER | 0 | 0.084 | -0.084 | 17.677 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 76 | SER | 0 | -0.036 | 0.056 | 19.847 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 77 | HIS | 0 | 0.034 | -0.072 | 19.481 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 77 | HIS | 0 | -0.070 | 0.054 | 15.810 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 78 | LEU | 0 | -0.049 | -0.144 | 19.306 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 78 | LEU | 0 | -0.076 | 0.114 | 16.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 79 | PRO | 0 | 0.111 | -0.089 | 20.615 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 80 | ASN | 0 | 0.041 | 0.014 | 23.510 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 80 | ASN | 0 | -0.056 | 0.081 | 25.047 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 81 | LEU | 0 | 0.143 | -0.062 | 19.230 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 81 | LEU | 0 | -0.107 | 0.102 | 16.121 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 82 | GLU | 0 | 0.145 | -0.082 | 19.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 82 | GLU | -1 | -0.892 | -0.814 | 18.577 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 83 | ARG | 0 | 0.067 | -0.095 | 20.175 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 83 | ARG | 1 | 0.781 | 0.997 | 24.982 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 84 | ASP | 0 | 0.154 | -0.061 | 23.643 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 84 | ASP | -1 | -0.906 | -0.784 | 23.433 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 85 | PHE | 0 | 0.148 | -0.068 | 19.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 85 | PHE | 0 | -0.140 | 0.056 | 16.675 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 86 | ASN | 0 | 0.095 | -0.055 | 21.194 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 86 | ASN | 0 | -0.091 | 0.055 | 20.607 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 87 | ILE | 0 | 0.102 | -0.086 | 22.749 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 87 | ILE | 0 | -0.053 | 0.117 | 26.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 88 | ALA | 0 | 0.163 | -0.066 | 24.081 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 88 | ALA | 0 | -0.117 | 0.072 | 23.103 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 89 | SER | 0 | 0.058 | -0.068 | 21.999 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 89 | SER | 0 | -0.079 | 0.025 | 20.500 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 90 | LEU | 0 | 0.058 | -0.100 | 23.166 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 90 | LEU | 0 | -0.120 | 0.097 | 26.507 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 91 | TYR | 0 | 0.140 | -0.054 | 26.479 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 91 | TYR | 0 | -0.063 | 0.084 | 28.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 92 | VAL | 0 | 0.042 | -0.113 | 25.457 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 92 | VAL | 0 | -0.125 | 0.069 | 24.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 93 | ARG | 0 | 0.091 | -0.082 | 26.070 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 93 | ARG | 1 | 0.693 | 0.967 | 24.490 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 94 | GLU | 0 | 0.087 | -0.130 | 26.733 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 94 | GLU | -1 | -0.971 | -0.830 | 29.807 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 95 | ASN | 0 | 0.122 | -0.049 | 30.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 95 | ASN | 0 | -0.124 | 0.052 | 29.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 96 | PHE | 0 | 0.152 | -0.044 | 27.779 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 96 | PHE | 0 | -0.122 | 0.043 | 27.193 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 97 | GLU | 0 | 0.094 | -0.087 | 29.284 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 97 | GLU | -1 | -0.904 | -0.791 | 28.723 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 98 | ILE | 0 | 0.143 | -0.061 | 31.193 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 98 | ILE | 0 | -0.090 | 0.094 | 34.092 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 99 | CYS | 0 | -0.004 | -0.143 | 32.800 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 99 | CYS | 0 | -0.174 | 0.058 | 31.783 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 100 | THR | 0 | -0.080 | -0.112 | 31.925 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 100 | THR | 0 | -0.095 | 0.022 | 30.219 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 101 | ASP | 0 | 0.176 | -0.091 | 33.362 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 101 | ASP | -1 | -0.992 | -0.855 | 35.217 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 102 | GLN | 0 | -0.010 | -0.108 | 35.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 102 | GLN | 0 | -0.076 | 0.099 | 38.226 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 103 | LEU | 0 | 0.011 | -0.153 | 35.507 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 103 | LEU | 0 | -0.067 | 0.106 | 33.977 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 104 | ASP | 0 | 0.138 | -0.067 | 35.310 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 104 | ASP | -1 | -0.934 | -0.837 | 36.012 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 105 | LEU | 0 | 0.032 | -0.108 | 31.534 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 105 | LEU | 0 | -0.042 | 0.125 | 29.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 106 | ALA | 0 | 0.132 | -0.091 | 30.972 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 106 | ALA | 0 | -0.060 | 0.120 | 33.642 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 107 | ASN | 0 | 0.029 | -0.080 | 31.699 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 107 | ASN | 0 | -0.146 | 0.031 | 34.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 108 | TYR | 0 | 0.011 | -0.106 | 30.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 108 | TYR | 0 | -0.097 | 0.044 | 29.798 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 109 | VAL | 0 | 0.061 | -0.098 | 25.379 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 109 | VAL | 0 | -0.077 | 0.102 | 24.349 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 110 | ARG | 0 | 0.166 | -0.080 | 23.868 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 110 | ARG | 1 | 0.685 | 0.944 | 19.466 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 111 | GLN | 0 | 0.053 | -0.123 | 22.711 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 111 | GLN | 0 | -0.139 | 0.087 | 23.396 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 112 | PRO | 0 | -0.056 | -0.120 | 17.733 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 113 | ASN | 0 | 0.042 | -0.034 | 18.757 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 113 | ASN | 0 | -0.097 | 0.062 | 21.460 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 114 | ILE | 0 | 0.093 | -0.069 | 21.424 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 114 | ILE | 0 | -0.053 | 0.112 | 19.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 115 | SER | 0 | -0.034 | -0.094 | 22.654 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 115 | SER | 0 | -0.011 | 0.049 | 25.758 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 116 | ILE | 0 | 0.064 | -0.082 | 25.343 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 116 | ILE | 0 | -0.071 | 0.106 | 22.496 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 117 | LYS | 0 | 0.086 | -0.089 | 26.720 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 117 | LYS | 1 | 0.751 | 0.954 | 30.660 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 118 | SER | 0 | -0.044 | -0.074 | 29.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 118 | SER | 0 | -0.006 | 0.052 | 29.618 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 119 | PRO | 0 | -0.001 | -0.102 | 31.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 120 | ASP | 0 | 0.054 | 0.021 | 32.381 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 120 | ASP | -1 | -0.852 | -0.806 | 34.214 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 121 | PHE | 0 | 0.134 | -0.044 | 28.914 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 121 | PHE | 0 | -0.055 | 0.079 | 23.508 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 122 | THR | 0 | 0.039 | -0.090 | 29.013 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 122 | THR | 0 | -0.055 | 0.054 | 31.155 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 123 | VAL | 0 | 0.158 | -0.060 | 26.142 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 123 | VAL | 0 | -0.064 | 0.120 | 24.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 124 | CYS | 0 | 0.057 | -0.119 | 26.586 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 124 | CYS | 0 | -0.177 | 0.071 | 28.007 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 125 | LEU | 0 | 0.046 | -0.119 | 25.712 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 125 | LEU | 0 | -0.022 | 0.125 | 24.408 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 126 | GLU | 0 | 0.084 | -0.063 | 25.963 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 126 | GLU | -1 | -0.892 | -0.827 | 25.566 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 127 | TYR | 0 | 0.047 | -0.136 | 26.206 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 127 | TYR | 0 | -0.049 | 0.120 | 26.498 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 128 | VAL | 0 | 0.069 | -0.085 | 28.113 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 128 | VAL | 0 | -0.068 | 0.103 | 26.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 129 | LEU | 0 | 0.151 | -0.093 | 29.263 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 129 | LEU | 0 | -0.094 | 0.126 | 33.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 130 | LYS | 0 | 0.090 | -0.113 | 28.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 130 | LYS | 1 | 0.817 | 1.054 | 25.838 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 131 | THR | 0 | -0.057 | -0.100 | 29.717 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 131 | THR | 0 | 0.015 | 0.066 | 34.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 132 | VAL | 0 | 0.055 | -0.078 | 31.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 132 | VAL | 0 | -0.070 | 0.103 | 30.541 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 133 | VAL | 0 | -0.071 | -0.140 | 26.538 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 133 | VAL | 0 | 0.039 | 0.043 | 24.572 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 160 | GLN | 0 | 0.106 | 0.007 | 38.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 160 | GLN | 0 | -0.082 | 0.091 | 38.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 161 | GLU | 0 | 0.094 | -0.068 | 35.303 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 161 | GLU | -1 | -0.944 | -0.858 | 34.876 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 162 | THR | 0 | -0.023 | -0.112 | 32.247 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 162 | THR | 0 | -0.021 | 0.062 | 31.760 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 163 | LYS | 0 | 0.020 | -0.087 | 31.766 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 163 | LYS | 1 | 0.816 | 1.033 | 32.465 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 164 | PHE | 0 | 0.072 | -0.107 | 30.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 164 | PHE | 0 | -0.100 | 0.083 | 30.290 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 165 | VAL | 0 | 0.084 | -0.103 | 30.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 165 | VAL | 0 | -0.032 | 0.148 | 29.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 166 | GLU | 0 | 0.037 | -0.144 | 29.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 166 | GLU | -1 | -0.850 | -0.773 | 31.095 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 167 | MET | 0 | 0.143 | -0.073 | 30.119 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 167 | MET | 0 | -0.087 | 0.129 | 26.057 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 168 | SER | 0 | 0.019 | -0.110 | 29.846 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 168 | SER | 0 | -0.072 | 0.085 | 33.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 169 | LEU | 0 | 0.100 | -0.085 | 28.748 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 169 | LEU | 0 | -0.093 | 0.083 | 25.954 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 170 | LEU | 0 | 0.021 | -0.076 | 30.273 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 170 | LEU | 0 | -0.117 | 0.072 | 28.319 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 171 | PRO | 0 | 0.054 | -0.087 | 32.125 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 172 | LEU | 0 | 0.094 | 0.014 | 35.595 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 172 | LEU | 0 | -0.151 | 0.070 | 33.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 173 | LEU | 0 | 0.071 | -0.107 | 37.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 173 | LEU | 0 | -0.152 | 0.050 | 37.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 174 | ASN | 0 | 0.058 | -0.076 | 39.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 174 | ASN | 0 | -0.102 | 0.049 | 41.155 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 175 | ARG | 0 | 0.089 | -0.089 | 40.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 175 | ARG | 1 | 0.698 | 0.892 | 35.863 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 176 | GLU | 0 | 0.008 | -0.069 | 41.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 176 | GLU | -1 | -0.974 | -0.855 | 42.344 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 177 | SER | 0 | -0.016 | -0.114 | 44.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 177 | SER | 0 | -0.056 | 0.059 | 46.543 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 178 | GLU | 0 | 0.044 | -0.083 | 41.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 178 | GLU | -1 | -0.855 | -0.794 | 39.695 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 179 | GLU | 0 | 0.143 | -0.091 | 42.875 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 179 | GLU | -1 | -1.023 | -0.879 | 47.074 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 180 | SER | 0 | -0.022 | -0.070 | 44.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 180 | SER | 0 | -0.062 | 0.052 | 46.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 181 | LEU | 0 | 0.119 | -0.118 | 40.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 181 | LEU | 0 | -0.122 | 0.100 | 37.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 182 | THR | 0 | -0.054 | -0.090 | 40.067 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 182 | THR | 0 | -0.053 | 0.026 | 38.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 183 | GLU | 0 | 0.181 | -0.081 | 38.263 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 183 | GLU | -1 | -1.006 | -0.851 | 37.406 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 184 | GLU | 0 | 0.018 | -0.142 | 34.844 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 184 | GLU | -1 | -0.861 | -0.782 | 34.679 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 185 | ILE | 0 | 0.081 | -0.079 | 33.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 185 | ILE | 0 | -0.082 | 0.107 | 34.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 186 | LEU | 0 | 0.072 | -0.111 | 33.649 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 186 | LEU | 0 | -0.072 | 0.125 | 36.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 187 | GLU | 0 | 0.094 | -0.138 | 32.606 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 187 | GLU | -1 | -1.020 | -0.835 | 30.924 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 188 | GLY | 0 | 0.007 | -0.101 | 29.528 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 189 | GLU | 0 | 0.028 | -0.064 | 28.874 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 189 | GLU | -1 | -0.792 | -0.687 | 32.283 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 190 | GLY | 0 | 0.038 | -0.089 | 29.478 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 191 | ALA | 0 | 0.077 | -0.019 | 27.028 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 191 | ALA | 0 | -0.077 | 0.125 | 26.209 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 192 | VAL | 0 | 0.080 | -0.110 | 24.918 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 192 | VAL | 0 | -0.088 | 0.113 | 25.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 193 | VAL | 0 | 0.088 | -0.120 | 24.987 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 193 | VAL | 0 | -0.066 | 0.123 | 28.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 194 | ASN | 0 | 0.061 | -0.087 | 25.969 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 194 | ASN | 0 | -0.093 | 0.058 | 26.004 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 195 | VAL | 0 | 0.074 | -0.127 | 21.822 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 195 | VAL | 0 | -0.079 | 0.121 | 20.007 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 196 | LEU | 0 | 0.051 | -0.118 | 21.064 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 196 | LEU | 0 | -0.085 | 0.119 | 22.375 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 197 | LYS | 0 | 0.116 | -0.117 | 22.350 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 197 | LYS | 1 | 0.724 | 0.993 | 25.361 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 198 | LEU | 0 | 0.013 | -0.127 | 20.941 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 198 | LEU | 0 | -0.087 | 0.117 | 20.038 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 199 | PHE | 0 | 0.127 | -0.072 | 17.755 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 199 | PHE | 0 | -0.093 | 0.095 | 14.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 200 | ILE | 0 | 0.050 | -0.107 | 18.218 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 200 | ILE | 0 | -0.101 | 0.097 | 21.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 201 | LYS | 0 | 0.065 | -0.101 | 20.540 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 201 | LYS | 1 | 0.816 | 1.023 | 20.796 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 202 | GLY | 0 | 0.014 | -0.113 | 16.542 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 203 | PHE | 0 | 0.137 | 0.046 | 16.221 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 203 | PHE | 0 | -0.116 | 0.078 | 16.589 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 204 | LEU | 0 | 0.054 | -0.110 | 17.282 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 204 | LEU | 0 | -0.096 | 0.080 | 21.515 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 205 | MET | 0 | 0.067 | -0.088 | 18.451 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 205 | MET | 0 | -0.099 | 0.112 | 17.823 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 206 | HIS | 0 | 0.151 | -0.042 | 14.447 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 206 | HIS | 0 | -0.096 | 0.078 | 11.468 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 207 | LEU | 0 | 0.071 | -0.102 | 15.505 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 207 | LEU | 0 | -0.122 | 0.111 | 18.582 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 208 | GLY | 0 | -0.026 | -0.119 | 17.992 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 209 | GLU | 0 | 0.068 | -0.028 | 16.840 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 209 | GLU | -1 | -1.005 | -0.850 | 15.596 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 210 | ASN | 0 | -0.008 | -0.090 | 14.617 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 210 | ASN | 0 | -0.144 | 0.055 | 13.250 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 211 | PRO | 0 | 0.009 | -0.131 | 16.047 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 212 | ASN | 0 | 0.102 | 0.024 | 17.156 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 212 | ASN | 0 | -0.051 | 0.097 | 14.852 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 213 | SER | 0 | 0.046 | -0.093 | 18.196 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 213 | SER | 0 | -0.029 | 0.088 | 19.512 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 214 | TYR | 0 | -0.029 | -0.137 | 18.959 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 214 | TYR | 0 | -0.095 | 0.057 | 16.966 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 215 | ASP | 0 | 0.169 | -0.077 | 20.094 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 215 | ASP | -1 | -0.866 | -0.778 | 18.815 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 216 | ARG | 0 | 0.056 | -0.079 | 20.854 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 216 | ARG | 1 | 0.796 | 1.020 | 23.982 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 217 | GLN | 0 | -0.019 | -0.119 | 22.508 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 217 | GLN | 0 | -0.081 | 0.060 | 21.736 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 218 | LEU | 0 | 0.057 | -0.119 | 19.949 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 218 | LEU | 0 | -0.063 | 0.124 | 17.186 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 219 | THR | 0 | 0.013 | -0.076 | 21.353 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 219 | THR | 0 | -0.058 | 0.042 | 24.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 220 | VAL | 0 | 0.072 | -0.085 | 21.651 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 220 | VAL | 0 | -0.060 | 0.110 | 22.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 221 | GLU | 0 | 0.174 | -0.094 | 23.085 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 221 | GLU | -1 | -0.944 | -0.798 | 23.378 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 222 | LYS | 0 | 0.037 | -0.135 | 20.195 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 222 | LYS | 1 | 0.826 | 1.073 | 18.832 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 223 | TYR | 0 | 0.099 | -0.065 | 21.700 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 223 | TYR | 0 | -0.078 | 0.091 | 15.950 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 224 | ARG | 0 | 0.062 | -0.088 | 22.494 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 224 | ARG | 1 | 0.749 | 1.012 | 26.713 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 225 | PRO | 0 | 0.072 | -0.090 | 24.516 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 226 | LEU | 0 | 0.075 | 0.036 | 23.747 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 226 | LEU | 0 | -0.059 | 0.093 | 20.691 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 227 | LEU | 0 | 0.133 | -0.075 | 25.252 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 227 | LEU | 0 | -0.124 | 0.089 | 24.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 228 | VAL | 0 | 0.084 | -0.100 | 27.162 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 228 | VAL | 0 | -0.086 | 0.095 | 30.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 229 | SER | 0 | 0.088 | -0.070 | 28.931 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 229 | SER | 0 | -0.053 | 0.054 | 27.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 230 | ILE | 0 | 0.066 | -0.064 | 28.394 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 230 | ILE | 0 | -0.151 | 0.061 | 24.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 231 | VAL | 0 | 0.046 | -0.094 | 29.488 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 231 | VAL | 0 | -0.115 | 0.071 | 30.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 232 | GLY | 0 | 0.018 | -0.114 | 32.490 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 233 | TYR | 0 | 0.134 | 0.040 | 32.887 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 233 | TYR | 0 | -0.096 | 0.068 | 32.096 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 234 | GLU | 0 | 0.097 | -0.090 | 33.052 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 234 | GLU | -1 | -0.898 | -0.789 | 31.175 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 235 | TYR | 0 | 0.036 | -0.073 | 34.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 235 | TYR | 0 | -0.103 | 0.051 | 37.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 236 | LEU | 0 | 0.056 | -0.112 | 37.275 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 236 | LEU | 0 | -0.089 | 0.094 | 37.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 237 | VAL | 0 | 0.069 | -0.123 | 37.466 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 237 | VAL | 0 | -0.066 | 0.127 | 36.249 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 238 | GLY | 0 | 0.029 | -0.092 | 36.327 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 239 | THR | 0 | -0.020 | -0.004 | 34.894 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 239 | THR | 0 | 0.016 | 0.083 | 33.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 240 | THR | 0 | 0.030 | -0.065 | 31.134 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 240 | THR | 0 | -0.075 | 0.019 | 29.672 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 241 | VAL | 0 | 0.018 | -0.081 | 32.329 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 241 | VAL | 0 | -0.112 | 0.060 | 32.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 242 | PRO | 0 | -0.091 | -0.126 | 33.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 243 | GLU | 0 | 0.145 | 0.048 | 36.732 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 243 | GLU | -1 | -0.897 | -0.819 | 40.636 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 244 | LYS | 0 | 0.174 | -0.063 | 39.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 244 | LYS | 1 | 0.670 | 1.007 | 40.895 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 245 | LYS | 0 | 0.043 | -0.104 | 38.733 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 245 | LYS | 1 | 0.798 | 1.007 | 37.830 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 246 | ILE | 0 | 0.119 | -0.087 | 35.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 246 | ILE | 0 | -0.063 | 0.123 | 34.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 247 | ASN | 0 | 0.126 | -0.056 | 31.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 247 | ASN | 0 | -0.088 | 0.079 | 29.791 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 248 | HIS | 0 | 0.120 | -0.089 | 32.575 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 248 | HIS | 0 | -0.085 | 0.099 | 34.171 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 249 | ILE | 0 | 0.113 | -0.086 | 29.472 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 249 | ILE | 0 | -0.060 | 0.107 | 27.485 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 250 | TYR | 0 | 0.061 | -0.113 | 28.201 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 250 | TYR | 0 | -0.030 | 0.102 | 24.881 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 251 | TYR | 0 | 0.142 | -0.074 | 29.165 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 251 | TYR | 0 | -0.133 | 0.076 | 33.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 252 | GLN | 0 | 0.080 | -0.095 | 32.112 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 252 | GLN | 0 | -0.029 | 0.111 | 31.593 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 253 | LEU | 0 | 0.040 | -0.108 | 27.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 253 | LEU | 0 | -0.079 | 0.095 | 25.084 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 254 | ALA | 0 | 0.111 | -0.093 | 28.453 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 254 | ALA | 0 | -0.062 | 0.109 | 30.162 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 255 | THR | 0 | -0.017 | -0.096 | 30.244 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 255 | THR | 0 | -0.072 | 0.046 | 33.663 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 256 | PHE | 0 | -0.002 | -0.075 | 31.171 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 256 | PHE | 0 | -0.109 | 0.073 | 31.019 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 257 | ASP | 0 | 0.186 | -0.065 | 27.324 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 257 | ASP | -1 | -0.859 | -0.805 | 26.758 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 258 | ASN | 0 | 0.079 | -0.082 | 26.357 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 258 | ASN | 0 | -0.082 | 0.065 | 29.642 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 259 | TYR | 0 | 0.084 | -0.109 | 27.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 259 | TYR | 0 | -0.135 | 0.061 | 26.385 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 260 | PRO | 0 | 0.017 | -0.093 | 25.011 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 261 | PHE | 0 | 0.084 | 0.018 | 21.204 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 261 | PHE | 0 | -0.066 | 0.098 | 17.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 262 | ASP | 0 | 0.138 | -0.058 | 22.625 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 262 | ASP | -1 | -0.883 | -0.822 | 23.464 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 263 | LEU | 0 | 0.093 | -0.109 | 24.251 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 263 | LEU | 0 | -0.112 | 0.096 | 28.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 264 | LEU | 0 | 0.112 | -0.096 | 25.286 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 264 | LEU | 0 | -0.101 | 0.100 | 23.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 265 | ARG | 0 | 0.101 | -0.103 | 23.398 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 265 | ARG | 1 | 0.677 | 0.968 | 18.765 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 266 | PHE | 0 | 0.051 | -0.098 | 24.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 266 | PHE | 0 | -0.126 | 0.071 | 27.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 267 | GLN | 0 | 0.055 | -0.079 | 27.879 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 267 | GLN | 0 | -0.073 | 0.110 | 29.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 268 | LEU | 0 | 0.154 | -0.109 | 26.649 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 268 | LEU | 0 | -0.072 | 0.116 | 24.182 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 269 | SER | 0 | -0.004 | -0.105 | 28.155 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 269 | SER | 0 | -0.022 | 0.069 | 29.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 270 | SER | 0 | -0.035 | -0.073 | 30.142 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 270 | SER | 0 | -0.039 | 0.065 | 32.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 271 | LEU | 0 | 0.051 | -0.093 | 32.220 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 271 | LEU | 0 | -0.108 | 0.100 | 29.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 272 | ILE | 0 | 0.088 | -0.104 | 33.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 272 | ILE | 0 | -0.067 | 0.112 | 36.740 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 273 | SER | 0 | 0.062 | -0.103 | 36.525 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 273 | SER | 0 | -0.035 | 0.083 | 37.611 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 274 | THR | 0 | 0.009 | -0.092 | 38.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 274 | THR | 0 | -0.031 | 0.074 | 38.486 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 275 | PRO | 0 | 0.034 | -0.059 | 39.892 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 276 | THR | 0 | 0.080 | 0.036 | 43.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 276 | THR | 0 | -0.003 | 0.083 | 46.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 277 | SER | 0 | 0.105 | -0.023 | 46.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 277 | SER | 0 | -0.048 | 0.055 | 47.197 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 278 | ILE | 0 | 0.043 | -0.105 | 42.986 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 278 | ILE | 0 | -0.110 | 0.103 | 41.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 279 | LEU | 0 | 0.119 | -0.096 | 43.024 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 279 | LEU | 0 | -0.096 | 0.079 | 40.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 280 | GLU | 0 | 0.105 | -0.086 | 43.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 280 | GLU | -1 | -0.970 | -0.831 | 48.119 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 281 | ARG | 0 | 0.082 | -0.076 | 46.610 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 281 | ARG | 1 | 0.758 | 0.993 | 43.997 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 282 | ILE | 0 | 0.016 | -0.121 | 42.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 282 | ILE | 0 | -0.075 | 0.106 | 40.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 283 | THR | 0 | -0.008 | -0.113 | 43.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 283 | THR | 0 | -0.081 | 0.046 | 45.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 284 | LYS | 0 | 0.130 | -0.054 | 46.119 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 284 | LYS | 1 | 0.741 | 1.001 | 49.161 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 285 | GLU | 0 | 0.013 | -0.105 | 46.330 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 285 | GLU | -1 | -0.900 | -0.795 | 45.881 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 286 | GLY | 0 | 0.050 | -0.100 | 43.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 287 | LEU | 0 | 0.082 | -0.024 | 38.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 287 | LEU | 0 | -0.002 | 0.128 | 36.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 288 | PHE | 0 | -0.015 | -0.097 | 39.099 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 288 | PHE | 0 | -0.029 | 0.111 | 35.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 289 | LYS | 0 | 0.146 | -0.074 | 40.260 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 289 | LYS | 1 | 0.769 | 1.024 | 42.133 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 290 | ILE | 0 | 0.058 | -0.129 | 41.576 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 290 | ILE | 0 | -0.019 | 0.139 | 41.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 291 | ILE | 0 | 0.054 | -0.091 | 42.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 291 | ILE | 0 | -0.115 | 0.092 | 42.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 292 | THR | 0 | -0.023 | -0.145 | 43.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 292 | THR | 0 | 0.054 | 0.045 | 45.584 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 303 | THR | 0 | 0.068 | 0.042 | 38.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 303 | THR | 0 | -0.064 | 0.034 | 39.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 304 | VAL | 0 | 0.031 | -0.102 | 37.544 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 304 | VAL | 0 | -0.015 | 0.139 | 36.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 305 | LEU | 0 | 0.066 | -0.108 | 36.928 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 305 | LEU | 0 | -0.073 | 0.094 | 38.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 306 | PHE | 0 | 0.125 | -0.082 | 35.677 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 306 | PHE | 0 | -0.071 | 0.096 | 33.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 307 | ARG | 0 | 0.028 | -0.118 | 37.192 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 307 | ARG | 1 | 0.679 | 0.988 | 40.395 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 308 | GLY | 0 | 0.069 | -0.064 | 36.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 309 | ILE | 0 | 0.125 | 0.012 | 36.427 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 309 | ILE | 0 | -0.084 | 0.103 | 35.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 310 | ASN | 0 | 0.014 | -0.104 | 38.017 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 310 | ASN | 0 | -0.009 | 0.111 | 38.300 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 311 | GLY | 0 | 0.003 | -0.108 | 40.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 312 | SER | 0 | 0.042 | 0.036 | 39.356 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 312 | SER | 0 | -0.049 | 0.042 | 38.147 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 313 | GLU | 0 | 0.051 | -0.086 | 39.666 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 313 | GLU | -1 | -0.885 | -0.785 | 41.444 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 314 | SER | 0 | 0.080 | -0.104 | 35.566 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 314 | SER | 0 | -0.021 | 0.093 | 34.801 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 315 | PHE | 0 | 0.107 | -0.082 | 36.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 315 | PHE | 0 | -0.080 | 0.092 | 34.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 316 | LEU | 0 | -0.011 | -0.109 | 32.570 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 316 | LEU | 0 | -0.057 | 0.118 | 31.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 317 | ASN | 0 | 0.094 | -0.058 | 31.461 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 317 | ASN | 0 | -0.117 | 0.039 | 28.258 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 318 | ILE | 0 | 0.130 | -0.073 | 29.588 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 318 | ILE | 0 | -0.087 | 0.081 | 28.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 319 | LYS | 0 | 0.007 | -0.119 | 25.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 319 | LYS | 1 | 0.731 | 1.006 | 24.252 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 320 | ARG | 0 | 0.110 | -0.099 | 23.556 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 320 | ARG | 1 | 0.865 | 1.071 | 23.593 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 321 | TYR | 0 | 0.033 | -0.096 | 19.435 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 321 | TYR | 0 | -0.092 | 0.058 | 18.528 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 322 | ARG | 0 | 0.142 | -0.066 | 17.617 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 322 | ARG | 1 | 0.849 | 1.056 | 15.195 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 323 | ARG | 0 | 0.118 | -0.060 | 14.016 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 323 | ARG | 1 | 0.820 | 1.047 | 11.924 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 324 | PHE | 0 | -0.138 | -0.172 | 10.424 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 324 | PHE | 0 | 0.069 | 0.060 | 9.048 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |