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: KK3V3
Calculation Name: 4KGO-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4KGO
Chain ID: B
UniProt ID: Q9NP55
Base Structure: X-ray
Registration Date: 2025-07-11
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | 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 | 382 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2046960.359098 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1970446.788797 |
| FMO2-HF: Total energy | -76513.570301 |
| FMO2-MP2: Total energy | -76738.239367 |
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:34:LEU)
Summations of interaction energy for
fragment #1(B:34: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. |
| 0.815 | 3.394 | -0.024 | -1.376 | -1.178 | 0.002 |
Interaction energy analysis for fragmet #1(B:34: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 | 35 | ASN | 0 | -0.089 | 0.082 | 4.089 | -0.252 | 0.447 | 0.000 | -0.281 | -0.418 | 0.000 |
| 5 | B | 36 | VAL | 0 | 0.083 | -0.078 | 3.805 | 1.077 | 2.957 | -0.024 | -1.095 | -0.760 | 0.002 |
| 6 | B | 36 | VAL | 0 | -0.079 | 0.102 | 5.823 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 37 | ASN | 0 | 0.117 | -0.098 | 6.775 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 37 | ASN | 0 | -0.115 | 0.081 | 9.159 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 38 | PRO | 0 | -0.020 | -0.093 | 10.038 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 39 | ALA | 0 | 0.163 | 0.008 | 13.028 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 39 | ALA | 0 | -0.085 | 0.101 | 13.740 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 40 | LEU | 0 | 0.057 | -0.058 | 13.868 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 40 | LEU | 0 | -0.086 | 0.069 | 15.578 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 41 | PRO | 0 | 0.578 | 0.469 | 14.275 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 42 | LEU | 0 | -0.232 | -0.305 | 16.695 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 42 | LEU | 0 | 0.027 | 0.085 | 16.071 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 43 | SER | 0 | -0.380 | -0.330 | 19.913 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 43 | SER | 0 | -0.040 | 0.076 | 19.402 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 44 | PRO | 0 | -0.019 | -0.112 | 21.537 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 45 | THR | 0 | 0.026 | 0.017 | 17.819 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 45 | THR | 0 | -0.034 | 0.050 | 15.959 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 46 | GLY | 0 | 0.038 | -0.065 | 17.003 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 47 | LEU | 0 | 0.093 | 0.014 | 18.138 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 47 | LEU | 0 | -0.028 | 0.127 | 19.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 48 | ALA | 0 | 0.144 | -0.077 | 17.058 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 48 | ALA | 0 | -0.074 | 0.101 | 16.220 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 49 | GLY | 0 | 0.001 | -0.114 | 17.041 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 50 | SER | 0 | 0.068 | 0.011 | 17.690 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 50 | SER | 0 | -0.046 | 0.072 | 20.833 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 51 | LEU | 0 | 0.095 | -0.080 | 20.928 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 51 | LEU | 0 | -0.100 | 0.098 | 21.259 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 52 | THR | 0 | 0.037 | -0.107 | 19.886 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 52 | THR | 0 | -0.010 | 0.097 | 18.306 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 53 | ASN | 0 | 0.114 | -0.033 | 20.975 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 53 | ASN | 0 | -0.056 | 0.092 | 19.540 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 54 | ALA | 0 | 0.106 | -0.088 | 22.540 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 54 | ALA | 0 | -0.055 | 0.110 | 25.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 55 | LEU | 0 | 0.051 | -0.119 | 24.700 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 55 | LEU | 0 | -0.080 | 0.099 | 24.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 56 | SER | 0 | 0.047 | -0.075 | 23.840 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 56 | SER | 0 | -0.060 | 0.067 | 22.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 57 | ASN | 0 | 0.038 | -0.119 | 25.139 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 57 | ASN | 0 | -0.117 | 0.069 | 25.041 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 58 | GLY | 0 | 0.042 | -0.071 | 27.735 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 59 | LEU | 0 | 0.091 | 0.010 | 28.841 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 59 | LEU | 0 | -0.073 | 0.098 | 26.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 60 | LEU | 0 | 0.074 | -0.090 | 29.380 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 60 | LEU | 0 | -0.046 | 0.128 | 26.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 61 | SER | 0 | -0.066 | -0.129 | 30.840 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 61 | SER | 0 | -0.049 | 0.070 | 31.798 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 62 | GLY | 0 | -0.038 | -0.102 | 33.103 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 63 | GLY | 0 | 0.001 | -0.009 | 34.618 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 64 | LEU | 0 | 0.133 | -0.006 | 32.206 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 64 | LEU | 0 | -0.064 | 0.101 | 29.944 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 65 | LEU | 0 | 0.001 | -0.142 | 32.947 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 65 | LEU | 0 | -0.066 | 0.122 | 29.935 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 66 | GLY | 0 | 0.036 | -0.094 | 33.556 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 67 | ILE | 0 | 0.113 | 0.015 | 36.618 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 67 | ILE | 0 | -0.079 | 0.106 | 36.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 68 | MET | 0 | 0.018 | -0.133 | 34.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 68 | MET | 0 | -0.069 | 0.104 | 32.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 69 | GLU | 0 | 0.070 | -0.128 | 35.778 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 69 | GLU | -1 | -0.968 | -0.827 | 37.143 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 70 | ASN | 0 | 0.040 | -0.066 | 38.130 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 70 | ASN | 0 | -0.156 | 0.028 | 40.254 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 71 | LEU | 0 | 0.109 | -0.101 | 39.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 71 | LEU | 0 | -0.079 | 0.103 | 36.192 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 72 | PRO | 0 | 0.004 | -0.089 | 40.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 73 | LEU | 0 | 0.117 | -0.025 | 42.541 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 73 | LEU | 0 | -0.058 | 0.113 | 39.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 74 | LEU | 0 | 0.117 | -0.080 | 43.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 74 | LEU | 0 | -0.090 | 0.113 | 47.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 75 | ASP | 0 | 0.091 | -0.100 | 46.776 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 75 | ASP | -1 | -0.862 | -0.790 | 47.119 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 76 | ILE | 0 | -0.055 | -0.125 | 45.898 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 76 | ILE | 0 | -0.068 | 0.074 | 43.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 77 | LEU | 0 | 0.075 | -0.108 | 47.262 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 77 | LEU | 0 | -0.108 | 0.104 | 49.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 78 | LYS | 0 | -0.102 | -0.126 | 50.011 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 78 | LYS | 1 | 0.856 | 0.916 | 49.964 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 92 | LEU | 0 | 0.155 | 0.014 | 65.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 92 | LEU | 0 | -0.078 | 0.121 | 64.375 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 93 | GLY | 0 | 0.013 | -0.113 | 63.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 94 | LYS | 0 | 0.102 | 0.011 | 61.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 94 | LYS | 1 | 0.882 | 1.050 | 62.555 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 95 | VAL | 0 | 0.027 | -0.083 | 60.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 95 | VAL | 0 | -0.068 | 0.088 | 60.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 96 | THR | 0 | 0.051 | -0.040 | 59.347 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 96 | THR | 0 | -0.083 | 0.023 | 59.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 97 | SER | 0 | 0.126 | -0.025 | 56.949 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 97 | SER | 0 | -0.095 | 0.028 | 57.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 98 | VAL | 0 | -0.017 | -0.128 | 53.473 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 98 | VAL | 0 | -0.062 | 0.134 | 51.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 99 | ILE | 0 | 0.207 | -0.029 | 52.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 99 | ILE | 0 | -0.103 | 0.048 | 51.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 100 | PRO | 0 | -0.107 | -0.120 | 47.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 101 | GLY | 0 | 0.047 | 0.005 | 50.412 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 102 | LEU | 0 | 0.099 | 0.004 | 48.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 102 | LEU | 0 | -0.048 | 0.116 | 45.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 103 | ASN | 0 | 0.040 | -0.100 | 49.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 103 | ASN | 0 | -0.058 | 0.075 | 53.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 104 | ASN | 0 | 0.166 | -0.026 | 51.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 104 | ASN | 0 | -0.143 | 0.028 | 50.912 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 105 | VAL | 0 | 0.002 | -0.095 | 48.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 105 | VAL | 0 | -0.088 | 0.086 | 46.359 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 106 | ILE | 0 | 0.090 | -0.089 | 49.412 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 106 | ILE | 0 | -0.120 | 0.051 | 50.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 107 | ASP | 0 | 0.080 | -0.118 | 48.314 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 107 | ASP | -1 | -0.922 | -0.826 | 47.745 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 108 | ILE | 0 | 0.029 | -0.096 | 44.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 108 | ILE | 0 | -0.085 | 0.082 | 42.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 109 | LYS | 0 | 0.110 | -0.064 | 42.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 109 | LYS | 1 | 0.767 | 1.012 | 42.820 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 110 | VAL | 0 | 0.059 | -0.142 | 38.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 110 | VAL | 0 | -0.066 | 0.135 | 37.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 111 | THR | 0 | 0.054 | -0.029 | 37.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 111 | THR | 0 | -0.065 | 0.016 | 36.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 112 | ASP | 0 | 0.093 | -0.051 | 33.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 112 | ASP | -1 | -0.991 | -0.844 | 31.746 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 113 | PRO | 0 | 0.050 | -0.093 | 32.159 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 114 | GLN | 0 | 0.074 | -0.019 | 28.231 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 114 | GLN | 0 | -0.083 | 0.086 | 26.270 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 115 | LEU | 0 | 0.083 | -0.090 | 26.385 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 115 | LEU | 0 | -0.114 | 0.096 | 24.704 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 116 | LEU | 0 | 0.069 | -0.078 | 22.512 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 116 | LEU | 0 | -0.149 | 0.056 | 21.453 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 117 | GLU | 0 | 0.185 | -0.102 | 18.386 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 117 | GLU | -1 | -1.003 | -0.825 | 17.630 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 118 | LEU | 0 | 0.000 | -0.134 | 19.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 118 | LEU | 0 | -0.081 | 0.099 | 20.670 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 119 | GLY | 0 | 0.012 | -0.078 | 17.167 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 120 | LEU | 0 | 0.055 | -0.029 | 16.614 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 120 | LEU | 0 | -0.070 | 0.106 | 17.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 121 | VAL | 0 | 0.036 | -0.127 | 16.235 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 121 | VAL | 0 | -0.074 | 0.129 | 16.148 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 122 | GLN | 0 | 0.158 | -0.082 | 17.433 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 122 | GLN | 0 | -0.070 | 0.118 | 17.965 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 123 | SER | 0 | 0.046 | -0.095 | 18.798 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 123 | SER | 0 | -0.160 | 0.018 | 22.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 124 | PRO | 0 | -0.002 | -0.087 | 19.098 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 125 | ASP | 0 | 0.085 | 0.040 | 20.180 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 125 | ASP | -1 | -0.822 | -0.769 | 24.400 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 126 | GLY | 0 | -0.004 | -0.102 | 21.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 127 | HIS | 0 | 0.100 | 0.027 | 22.038 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 127 | HIS | 1 | 0.756 | 0.994 | 25.474 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 128 | ARG | 0 | 0.084 | -0.101 | 24.137 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 128 | ARG | 1 | 0.845 | 1.056 | 24.782 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 129 | LEU | 0 | 0.158 | -0.077 | 22.269 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 129 | LEU | 0 | -0.109 | 0.099 | 20.513 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 130 | TYR | 0 | 0.085 | -0.078 | 21.865 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 130 | TYR | 0 | -0.122 | 0.046 | 22.165 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 131 | VAL | 0 | 0.085 | -0.076 | 21.213 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 131 | VAL | 0 | -0.072 | 0.100 | 21.651 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 132 | THR | 0 | 0.047 | -0.104 | 21.271 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 132 | THR | 0 | -0.036 | 0.080 | 20.418 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 133 | ILE | 0 | 0.051 | -0.109 | 22.010 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 133 | ILE | 0 | -0.097 | 0.102 | 25.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 134 | PRO | 0 | 0.041 | -0.062 | 21.075 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 135 | LEU | 0 | 0.078 | -0.002 | 24.230 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 135 | LEU | 0 | -0.063 | 0.108 | 27.713 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 136 | GLY | 0 | -0.014 | -0.131 | 27.291 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 137 | ILE | 0 | 0.077 | 0.028 | 29.151 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 137 | ILE | 0 | -0.102 | 0.087 | 32.902 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 138 | LYS | 0 | 0.107 | -0.082 | 32.701 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 138 | LYS | 1 | 0.782 | 1.005 | 30.347 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 139 | LEU | 0 | 0.080 | -0.095 | 34.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 139 | LEU | 0 | -0.086 | 0.111 | 36.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 140 | GLN | 0 | 0.169 | -0.066 | 38.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 140 | GLN | 0 | -0.107 | 0.092 | 40.710 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 141 | VAL | 0 | 0.063 | -0.101 | 41.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 141 | VAL | 0 | -0.081 | 0.110 | 41.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 142 | ASN | 0 | 0.074 | -0.078 | 44.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 142 | ASN | 0 | -0.132 | 0.063 | 47.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 143 | THR | 0 | 0.038 | -0.085 | 47.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 143 | THR | 0 | 0.018 | 0.082 | 47.679 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 144 | PRO | 0 | 0.018 | -0.081 | 50.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 145 | LEU | 0 | 0.096 | -0.002 | 52.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 145 | LEU | 0 | -0.096 | 0.106 | 51.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 146 | VAL | 0 | 0.085 | -0.116 | 51.871 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 146 | VAL | 0 | -0.098 | 0.127 | 54.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 147 | GLY | 0 | 0.034 | -0.100 | 51.435 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 148 | ALA | 0 | 0.134 | 0.013 | 47.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 148 | ALA | 0 | -0.082 | 0.096 | 47.538 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 149 | SER | 0 | -0.030 | -0.052 | 47.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 149 | SER | 0 | -0.041 | 0.048 | 48.293 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 150 | LEU | 0 | 0.121 | -0.102 | 44.522 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 150 | LEU | 0 | -0.093 | 0.082 | 43.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 151 | LEU | 0 | 0.030 | -0.092 | 42.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 151 | LEU | 0 | -0.077 | 0.082 | 41.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 152 | ARG | 0 | 0.164 | -0.057 | 38.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 152 | ARG | 1 | 0.729 | 0.977 | 36.670 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 153 | LEU | 0 | 0.059 | -0.123 | 36.126 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 153 | LEU | 0 | -0.077 | 0.100 | 36.403 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 154 | ALA | 0 | 0.134 | -0.077 | 31.907 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 154 | ALA | 0 | -0.123 | 0.075 | 30.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 155 | VAL | 0 | 0.064 | -0.122 | 31.858 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 155 | VAL | 0 | -0.058 | 0.105 | 32.153 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 156 | LYS | 0 | 0.109 | -0.079 | 27.482 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 156 | LYS | 1 | 0.818 | 1.049 | 24.108 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 157 | MET | 0 | 0.069 | -0.095 | 28.014 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 157 | MET | 0 | -0.092 | 0.097 | 29.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 158 | ASP | 0 | 0.124 | -0.074 | 24.969 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 158 | ASP | -1 | -0.951 | -0.857 | 22.714 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 159 | ILE | 0 | 0.003 | -0.111 | 26.230 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 159 | ILE | 0 | -0.058 | 0.104 | 28.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 160 | THR | 0 | 0.062 | -0.070 | 25.109 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 160 | THR | 0 | -0.031 | 0.043 | 23.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 161 | ALA | 0 | 0.125 | -0.052 | 25.907 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 161 | ALA | 0 | -0.086 | 0.097 | 27.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 162 | GLU | 0 | 0.083 | -0.128 | 26.171 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 162 | GLU | -1 | -0.913 | -0.799 | 26.791 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 163 | ILE | 0 | 0.039 | -0.104 | 26.267 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 163 | ILE | 0 | -0.108 | 0.083 | 24.259 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 164 | LEU | 0 | 0.075 | -0.105 | 27.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 164 | LEU | 0 | -0.075 | 0.104 | 29.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 165 | ALA | 0 | 0.156 | -0.078 | 29.973 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 165 | ALA | 0 | -0.105 | 0.098 | 29.273 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 166 | VAL | 0 | 0.026 | -0.105 | 31.134 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 166 | VAL | 0 | -0.076 | 0.103 | 34.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 167 | ARG | 0 | 0.109 | -0.090 | 34.864 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 167 | ARG | 1 | 0.806 | 1.032 | 36.926 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 168 | ASP | 0 | 0.151 | -0.028 | 37.798 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 168 | ASP | -1 | -0.839 | -0.792 | 40.431 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 169 | LYS | 0 | 0.055 | -0.081 | 41.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 169 | LYS | 1 | 0.877 | 1.041 | 44.964 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 170 | GLN | 0 | 0.051 | -0.102 | 43.262 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 170 | GLN | 0 | -0.123 | 0.059 | 43.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 171 | GLU | 0 | 0.051 | -0.110 | 41.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 171 | GLU | -1 | -0.926 | -0.806 | 41.011 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 172 | ARG | 0 | 0.077 | -0.073 | 38.900 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 172 | ARG | 1 | 0.772 | 0.991 | 39.004 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 173 | ILE | 0 | 0.049 | -0.126 | 34.691 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 173 | ILE | 0 | -0.064 | 0.096 | 32.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 174 | HIS | 0 | 0.039 | -0.104 | 34.305 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 174 | HIS | 0 | -0.134 | 0.041 | 35.196 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 175 | LEU | 0 | 0.082 | -0.108 | 30.195 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 175 | LEU | 0 | -0.070 | 0.118 | 27.381 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 176 | VAL | 0 | 0.055 | -0.092 | 31.411 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 176 | VAL | 0 | -0.121 | 0.074 | 34.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 177 | LEU | 0 | 0.136 | -0.110 | 31.008 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 177 | LEU | 0 | -0.112 | 0.123 | 29.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 178 | GLY | 0 | -0.015 | -0.111 | 30.876 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 179 | ASP | 0 | 0.099 | -0.007 | 31.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 179 | ASP | -1 | -1.020 | -0.840 | 30.876 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 180 | CYS | 0 | 0.139 | -0.113 | 30.308 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 180 | CYS | 0 | -0.291 | 0.186 | 31.635 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 181 | THR | 0 | -0.002 | -0.096 | 30.166 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 181 | THR | 0 | -0.022 | 0.067 | 30.628 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 182 | HIS | 0 | 0.147 | -0.063 | 29.559 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 182 | HIS | 0 | -0.069 | 0.117 | 30.184 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 183 | SER | 0 | 0.054 | -0.094 | 26.337 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 183 | SER | 0 | -0.081 | 0.069 | 24.587 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 184 | PRO | 0 | 0.022 | -0.064 | 27.682 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 185 | GLY | 0 | -0.015 | -0.009 | 27.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 186 | SER | 0 | -0.024 | -0.020 | 25.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 186 | SER | 0 | -0.019 | 0.074 | 25.758 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 187 | LEU | 0 | 0.126 | -0.077 | 26.718 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 187 | LEU | 0 | -0.114 | 0.097 | 31.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 188 | GLN | 0 | 0.004 | -0.137 | 28.373 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 188 | GLN | 0 | -0.084 | 0.117 | 24.552 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 189 | ILE | 0 | 0.034 | -0.091 | 29.804 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 189 | ILE | 0 | -0.029 | 0.100 | 33.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 190 | SER | 0 | 0.009 | -0.098 | 31.395 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 190 | SER | 0 | -0.025 | 0.086 | 30.158 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 191 | LEU | 0 | 0.146 | -0.075 | 32.610 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 191 | LEU | 0 | -0.141 | 0.090 | 35.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 192 | LEU | 0 | 0.008 | -0.089 | 33.741 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 192 | LEU | 0 | -0.133 | 0.048 | 31.857 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 193 | ASP | 0 | 0.162 | -0.024 | 34.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 193 | ASP | -1 | -0.891 | -0.809 | 37.508 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 194 | GLY | 0 | 0.060 | -0.109 | 37.855 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 195 | LEU | 0 | -0.047 | -0.045 | 39.410 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 195 | LEU | 0 | -0.089 | 0.120 | 38.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 196 | GLY | 0 | 0.126 | -0.075 | 41.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 197 | PRO | 0 | -0.017 | -0.022 | 42.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 198 | LEU | 0 | 0.047 | 0.018 | 45.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 198 | LEU | 0 | -0.045 | 0.104 | 46.410 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 199 | PRO | 0 | 0.031 | -0.082 | 47.181 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 200 | ILE | 0 | 0.150 | 0.011 | 45.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 200 | ILE | 0 | -0.109 | 0.146 | 43.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 201 | GLN | 0 | 0.025 | -0.129 | 43.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 201 | GLN | 0 | -0.036 | 0.100 | 42.366 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 202 | GLY | 0 | 0.023 | -0.084 | 44.155 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 203 | LEU | 0 | 0.137 | 0.018 | 46.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 203 | LEU | 0 | -0.092 | 0.101 | 45.604 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 204 | LEU | 0 | 0.124 | -0.137 | 41.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 204 | LEU | 0 | -0.074 | 0.090 | 38.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 205 | ASP | 0 | 0.006 | -0.106 | 41.307 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 205 | ASP | -1 | -0.955 | -0.824 | 42.231 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 206 | SER | 0 | 0.017 | -0.097 | 42.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 206 | SER | 0 | -0.043 | 0.088 | 46.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 207 | LEU | 0 | 0.026 | -0.110 | 42.474 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 207 | LEU | 0 | -0.086 | 0.084 | 41.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 208 | THR | 0 | 0.012 | -0.126 | 38.548 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 208 | THR | 0 | -0.035 | 0.093 | 37.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 209 | GLY | 0 | 0.039 | -0.062 | 38.620 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 210 | ILE | 0 | 0.054 | -0.029 | 40.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 210 | ILE | 0 | -0.068 | 0.122 | 43.128 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 211 | LEU | 0 | 0.060 | -0.108 | 38.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 211 | LEU | 0 | -0.087 | 0.092 | 37.284 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 212 | ASN | 0 | 0.140 | -0.057 | 35.996 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 212 | ASN | 0 | -0.097 | 0.064 | 34.842 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 213 | LYS | 0 | 0.034 | -0.083 | 36.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 213 | LYS | 1 | 0.849 | 1.037 | 40.000 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 214 | VAL | 0 | 0.067 | -0.090 | 39.515 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 214 | VAL | 0 | -0.097 | 0.092 | 40.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 215 | LEU | 0 | 0.063 | -0.112 | 36.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 215 | LEU | 0 | -0.051 | 0.100 | 35.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 216 | PRO | 0 | 0.033 | -0.078 | 33.777 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 217 | GLU | 0 | 0.125 | 0.027 | 35.027 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 217 | GLU | -1 | -0.929 | -0.839 | 36.853 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 218 | LEU | 0 | 0.064 | -0.084 | 37.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 218 | LEU | 0 | -0.127 | 0.072 | 38.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 219 | VAL | 0 | 0.086 | -0.112 | 34.261 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 219 | VAL | 0 | -0.071 | 0.105 | 32.248 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 220 | GLN | 0 | 0.142 | -0.123 | 33.550 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 220 | GLN | 0 | -0.105 | 0.107 | 33.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 221 | GLY | 0 | -0.037 | -0.107 | 34.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 222 | ASN | 0 | 0.060 | 0.018 | 36.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 222 | ASN | 0 | -0.114 | 0.060 | 37.121 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 223 | VAL | 0 | 0.063 | -0.108 | 32.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 223 | VAL | 0 | -0.075 | 0.100 | 30.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 224 | CYS | 0 | 0.097 | -0.116 | 32.894 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 225 | PRO | 0 | 0.042 | -0.097 | 33.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 226 | LEU | 0 | 0.140 | 0.038 | 34.373 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 226 | LEU | 0 | -0.089 | 0.110 | 33.170 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 227 | VAL | 0 | 0.076 | -0.094 | 30.368 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 227 | VAL | 0 | -0.059 | 0.104 | 28.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 228 | ASN | 0 | 0.083 | -0.089 | 31.469 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 228 | ASN | 0 | -0.066 | 0.037 | 34.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 229 | GLU | 0 | -0.017 | -0.111 | 33.658 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 229 | GLU | -1 | -0.935 | -0.809 | 35.927 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 230 | VAL | 0 | 0.097 | -0.104 | 31.233 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 230 | VAL | 0 | -0.088 | 0.101 | 29.532 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 231 | LEU | 0 | 0.056 | -0.118 | 30.128 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 231 | LEU | 0 | -0.083 | 0.104 | 27.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 232 | ARG | 0 | 0.056 | -0.087 | 31.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 232 | ARG | 1 | 0.807 | 1.033 | 35.317 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 233 | GLY | 0 | -0.051 | -0.130 | 33.470 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 234 | LEU | 0 | 0.044 | 0.022 | 30.034 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 234 | LEU | 0 | -0.100 | 0.068 | 27.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 235 | ASP | 0 | 0.126 | -0.072 | 29.774 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 235 | ASP | -1 | -0.945 | -0.847 | 29.138 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 236 | ILE | 0 | 0.067 | -0.110 | 30.419 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 236 | ILE | 0 | -0.072 | 0.097 | 33.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 237 | THR | 0 | 0.066 | -0.074 | 30.209 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 237 | THR | 0 | -0.018 | 0.077 | 28.281 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 238 | LEU | 0 | 0.112 | -0.074 | 26.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 238 | LEU | 0 | -0.121 | 0.090 | 24.160 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 239 | VAL | 0 | 0.067 | -0.117 | 26.598 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 239 | VAL | 0 | -0.080 | 0.107 | 29.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 240 | HIS | 0 | 0.101 | -0.092 | 28.445 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 240 | HIS | 0 | -0.121 | 0.088 | 29.745 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 241 | ASP | 0 | 0.110 | -0.109 | 25.942 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 241 | ASP | -1 | -0.947 | -0.832 | 25.002 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 242 | ILE | 0 | 0.041 | -0.120 | 24.034 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 242 | ILE | 0 | -0.087 | 0.105 | 22.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 243 | VAL | 0 | 0.096 | -0.102 | 25.042 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 243 | VAL | 0 | -0.093 | 0.102 | 29.183 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 244 | ASN | 0 | 0.148 | -0.058 | 27.490 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 244 | ASN | 0 | -0.114 | 0.075 | 27.172 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 245 | MET | 0 | 0.051 | -0.104 | 22.901 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 245 | MET | 0 | -0.060 | 0.114 | 21.592 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 246 | LEU | 0 | 0.092 | -0.097 | 24.070 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 246 | LEU | 0 | -0.087 | 0.118 | 22.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 247 | ILE | 0 | 0.025 | -0.118 | 25.319 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 247 | ILE | 0 | -0.099 | 0.096 | 29.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 248 | HIS | 0 | 0.032 | -0.094 | 26.614 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 248 | HIS | 1 | 0.754 | 0.972 | 25.810 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 249 | GLY | 0 | -0.038 | -0.108 | 23.784 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 250 | LEU | 0 | 0.063 | -0.017 | 20.768 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 250 | LEU | 0 | -0.080 | 0.105 | 20.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 251 | GLN | 0 | 0.088 | -0.100 | 16.579 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 251 | GLN | 0 | -0.090 | 0.080 | 15.739 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 252 | PHE | 0 | 0.063 | -0.071 | 16.430 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 252 | PHE | 0 | -0.071 | 0.092 | 18.126 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 253 | VAL | 0 | 0.104 | -0.130 | 15.152 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 253 | VAL | 0 | -0.101 | 0.122 | 14.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 254 | ILE | 0 | 0.059 | -0.107 | 10.579 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 254 | ILE | 0 | -0.044 | 0.109 | 8.542 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 255 | LYS | 0 | -0.064 | -0.118 | 8.232 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 255 | LYS | 1 | 0.911 | 0.959 | 11.370 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |