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: 5R24Z
Calculation Name: 1VHK-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VHK
Chain ID: B
UniProt ID: P54461
Base Structure: X-ray
Registration Date: 2025-07-14
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 | 383 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2287058.235646 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2206899.078351 |
| FMO2-HF: Total energy | -80159.157295 |
| FMO2-MP2: Total energy | -80390.62543 |
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:2:GLN)
Summations of interaction energy for
fragment #1(B:2:GLN)
| 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. |
| -0.779 | 1.498 | 0.09 | -0.462 | -1.902 | 0.001 |
Interaction energy analysis for fragmet #1(B:2:GLN)
| 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 | 3 | ARG | 1 | 0.692 | 0.997 | 4.411 | 0.990 | 1.376 | 0.002 | -0.187 | -0.200 | 0.000 |
| 5 | B | 4 | TYR | 0 | 0.004 | -0.090 | 3.869 | -0.324 | 1.339 | -0.013 | -0.939 | -0.711 | 0.003 |
| 6 | B | 4 | TYR | 0 | -0.105 | 0.056 | 3.422 | -1.101 | -1.333 | 0.072 | 0.519 | -0.359 | -0.002 |
| 7 | B | 5 | PHE | 0 | 0.099 | -0.109 | 6.785 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 5 | PHE | 0 | -0.105 | 0.101 | 10.197 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 6 | ILE | 0 | 0.078 | -0.067 | 10.468 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 6 | ILE | 0 | -0.126 | 0.070 | 10.348 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 7 | GLU | 0 | 0.108 | -0.108 | 12.894 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 7 | GLU | -1 | -0.986 | -0.851 | 14.705 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 8 | LEU | 0 | 0.043 | -0.127 | 16.030 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 8 | LEU | 0 | -0.069 | 0.121 | 15.513 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 9 | THR | 0 | 0.037 | -0.053 | 16.842 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 9 | THR | 0 | -0.075 | 0.029 | 20.296 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 10 | LYS | 0 | -0.093 | -0.154 | 18.002 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 10 | LYS | 1 | 0.860 | 0.942 | 18.262 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 40 | GLN | 0 | 0.109 | 0.028 | 7.225 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 40 | GLN | 0 | -0.086 | 0.068 | 6.540 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 41 | ILE | 0 | -0.057 | -0.136 | 3.782 | 0.262 | 0.387 | -0.001 | -0.038 | -0.086 | 0.000 |
| 22 | B | 41 | ILE | 0 | -0.037 | 0.095 | 3.350 | 0.051 | -0.272 | 0.034 | 0.439 | -0.151 | 0.000 |
| 23 | B | 42 | ILE | 0 | 0.105 | -0.094 | 3.998 | 1.233 | 1.588 | -0.001 | -0.163 | -0.190 | 0.000 |
| 24 | B | 42 | ILE | 0 | -0.057 | 0.110 | 4.160 | -0.017 | 0.084 | -0.001 | -0.022 | -0.077 | 0.000 |
| 25 | B | 43 | CYS | 0 | 0.089 | -0.090 | 5.621 | -1.195 | -1.200 | -0.002 | -0.003 | 0.011 | 0.000 |
| 26 | B | 43 | CYS | 0 | -0.115 | 0.066 | 6.986 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 44 | CYS | 0 | 0.124 | -0.125 | 8.372 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 44 | CYS | 0 | -0.130 | 0.151 | 10.274 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 45 | SER | 0 | 0.035 | -0.057 | 11.231 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 45 | SER | 0 | -0.062 | 0.013 | 15.556 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 46 | GLN | 0 | 0.205 | -0.050 | 14.694 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 46 | GLN | 0 | -0.138 | 0.089 | 17.539 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 47 | ASP | 0 | -0.012 | -0.085 | 17.023 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 47 | ASP | -1 | -0.807 | -0.761 | 19.011 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 48 | GLY | 0 | 0.042 | -0.096 | 15.625 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 49 | PHE | 0 | 0.094 | 0.031 | 15.808 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 49 | PHE | 0 | -0.097 | 0.075 | 16.687 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 50 | GLU | 0 | 0.187 | -0.081 | 11.804 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 50 | GLU | -1 | -0.801 | -0.711 | 10.098 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 51 | ALA | 0 | 0.067 | -0.121 | 10.813 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 51 | ALA | 0 | -0.055 | 0.106 | 11.959 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 52 | LYS | 0 | 0.058 | -0.065 | 8.363 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 52 | LYS | 1 | 0.736 | 0.990 | 7.499 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 53 | CYS | 0 | -0.042 | -0.147 | 8.252 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 53 | CYS | 0 | 0.019 | 0.047 | 8.743 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 65 | CYS | 0 | 0.096 | -0.016 | 11.482 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 65 | CYS | 0 | -0.113 | 0.085 | 10.134 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 66 | LEU | 0 | 0.140 | -0.081 | 12.419 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 66 | LEU | 0 | -0.117 | 0.095 | 14.730 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 67 | VAL | 0 | 0.080 | -0.116 | 12.940 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 67 | VAL | 0 | -0.071 | 0.110 | 13.242 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 68 | ILE | 0 | 0.056 | -0.093 | 12.899 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 68 | ILE | 0 | -0.115 | 0.078 | 11.098 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 69 | GLU | 0 | 0.031 | -0.120 | 13.399 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 69 | GLU | -1 | -0.843 | -0.790 | 12.340 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 70 | TRP | 0 | 0.073 | -0.091 | 13.070 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 70 | TRP | 0 | -0.110 | 0.086 | 15.131 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 71 | THR | 0 | 0.066 | -0.092 | 12.605 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 71 | THR | 0 | -0.041 | 0.051 | 10.464 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 72 | ASN | 0 | -0.013 | -0.079 | 13.841 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 72 | ASN | 0 | -0.119 | 0.051 | 17.486 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 73 | GLU | 0 | 0.106 | -0.113 | 13.865 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 73 | GLU | -1 | -0.928 | -0.787 | 11.784 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 74 | ASN | 0 | 0.096 | -0.067 | 14.871 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 74 | ASN | 0 | -0.126 | 0.051 | 17.579 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 75 | ARG | 0 | 0.007 | -0.095 | 13.912 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 75 | ARG | 1 | 0.737 | 0.980 | 10.832 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 76 | GLU | 0 | 0.116 | -0.103 | 15.422 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 76 | GLU | -1 | -0.836 | -0.764 | 15.875 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 77 | LEU | 0 | 0.118 | -0.080 | 18.265 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 77 | LEU | 0 | -0.081 | 0.107 | 20.482 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 78 | PRO | 0 | -0.092 | -0.127 | 21.467 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 79 | ILE | 0 | 0.031 | -0.004 | 24.624 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 79 | ILE | 0 | -0.043 | 0.104 | 26.585 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 80 | LYS | 0 | 0.095 | -0.088 | 24.775 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 80 | LYS | 1 | 0.805 | 1.042 | 24.964 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 81 | VAL | 0 | 0.108 | -0.099 | 24.774 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 81 | VAL | 0 | -0.051 | 0.110 | 24.312 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 82 | TYR | 0 | 0.099 | -0.089 | 24.610 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 82 | TYR | 0 | -0.089 | 0.095 | 26.990 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 83 | ILE | 0 | 0.085 | -0.100 | 25.607 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 83 | ILE | 0 | -0.073 | 0.115 | 24.011 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 84 | ALA | 0 | 0.181 | -0.073 | 26.855 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 84 | ALA | 0 | -0.068 | 0.114 | 30.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 85 | SER | 0 | -0.037 | -0.123 | 28.873 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 85 | SER | 0 | -0.037 | 0.081 | 28.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 86 | GLY | 0 | 0.044 | -0.079 | 30.199 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 87 | LEU | 0 | 0.065 | -0.021 | 31.000 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 87 | LEU | 0 | -0.097 | 0.114 | 30.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 88 | PRO | 0 | -0.007 | -0.105 | 28.674 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 89 | LYS | 0 | 0.118 | 0.023 | 31.297 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 89 | LYS | 1 | 0.799 | 1.002 | 33.323 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 90 | GLY | 0 | -0.016 | -0.104 | 29.777 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 91 | ASP | 0 | 0.060 | 0.005 | 25.014 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 91 | ASP | -1 | -0.872 | -0.808 | 24.008 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 92 | LYS | 0 | 0.067 | -0.117 | 24.416 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 92 | LYS | 1 | 0.726 | 0.986 | 27.763 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 93 | LEU | 0 | 0.127 | -0.081 | 25.129 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 93 | LEU | 0 | -0.059 | 0.112 | 24.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 94 | GLU | 0 | 0.069 | -0.119 | 21.549 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 94 | GLU | -1 | -0.862 | -0.791 | 20.697 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 95 | TRP | 0 | -0.001 | -0.083 | 20.081 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 95 | TRP | 0 | -0.057 | 0.067 | 21.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 96 | ILE | 0 | 0.121 | -0.056 | 20.666 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 96 | ILE | 0 | -0.084 | 0.080 | 23.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 97 | ILE | 0 | 0.075 | -0.100 | 20.078 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 97 | ILE | 0 | -0.116 | 0.091 | 18.121 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 98 | GLN | 0 | 0.173 | -0.032 | 16.291 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 98 | GLN | 0 | -0.125 | 0.058 | 13.667 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 99 | LYS | 0 | 0.057 | -0.086 | 16.492 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 99 | LYS | 1 | 0.724 | 0.965 | 15.962 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 100 | GLY | 0 | 0.046 | -0.112 | 18.554 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 101 | THR | 0 | 0.034 | 0.008 | 16.055 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 101 | THR | 0 | -0.061 | 0.060 | 14.189 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 102 | GLU | 0 | 0.100 | -0.043 | 14.525 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 102 | GLU | -1 | -0.922 | -0.820 | 14.113 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 103 | LEU | 0 | -0.005 | -0.115 | 15.316 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 103 | LEU | 0 | -0.117 | 0.072 | 18.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 104 | GLY | 0 | 0.075 | -0.092 | 17.804 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 105 | ALA | 0 | 0.109 | -0.008 | 19.015 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 105 | ALA | 0 | -0.085 | 0.097 | 20.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 106 | HIS | 0 | 0.095 | -0.059 | 19.590 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 106 | HIS | 0 | -0.171 | 0.024 | 21.364 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 107 | ALA | 0 | 0.066 | -0.106 | 21.477 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 107 | ALA | 0 | -0.098 | 0.078 | 23.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 108 | PHE | 0 | 0.044 | -0.099 | 23.096 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 108 | PHE | 0 | -0.086 | 0.103 | 19.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 109 | ILE | 0 | 0.046 | -0.105 | 24.616 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 109 | ILE | 0 | -0.050 | 0.107 | 27.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 110 | PRO | 0 | 0.036 | -0.100 | 26.437 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 111 | PHE | 0 | 0.039 | 0.007 | 29.187 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 111 | PHE | 0 | -0.057 | 0.102 | 32.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 112 | GLN | 0 | 0.142 | -0.088 | 33.021 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 112 | GLN | 0 | -0.108 | 0.079 | 35.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 113 | ALA | 0 | 0.143 | -0.081 | 36.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 113 | ALA | 0 | -0.062 | 0.099 | 36.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 114 | ALA | 0 | 0.027 | -0.116 | 37.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 114 | ALA | 0 | -0.070 | 0.103 | 42.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 115 | ARG | 0 | 0.010 | -0.100 | 39.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 115 | ARG | 1 | 0.759 | 0.997 | 39.298 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 116 | SER | 0 | 0.020 | -0.129 | 36.233 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 116 | SER | 0 | -0.057 | 0.090 | 34.740 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 117 | VAL | 0 | 0.039 | -0.072 | 37.023 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 117 | VAL | 0 | -0.089 | 0.082 | 37.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 118 | VAL | 0 | -0.052 | -0.143 | 34.360 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 118 | VAL | 0 | 0.049 | 0.039 | 32.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 129 | ARG | 0 | 0.135 | 0.022 | 24.573 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 129 | ARG | 1 | 0.690 | 0.940 | 22.685 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 130 | GLU | 0 | 0.029 | -0.121 | 21.401 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 130 | GLU | -1 | -0.842 | -0.744 | 21.464 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 131 | ARG | 0 | 0.072 | -0.100 | 19.619 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 131 | ARG | 1 | 0.722 | 0.964 | 19.673 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 132 | TRP | 0 | 0.087 | -0.086 | 18.659 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 132 | TRP | 0 | -0.055 | 0.079 | 21.485 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 133 | THR | 0 | 0.025 | -0.067 | 18.471 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 133 | THR | 0 | -0.074 | 0.031 | 18.112 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 134 | LYS | 0 | 0.156 | -0.023 | 15.348 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 134 | LYS | 1 | 0.843 | 1.034 | 14.479 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 135 | ILE | 0 | 0.051 | -0.094 | 14.017 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 135 | ILE | 0 | -0.116 | 0.078 | 16.147 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 136 | ALA | 0 | 0.173 | -0.071 | 14.357 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 136 | ALA | 0 | -0.075 | 0.108 | 16.838 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 137 | LYS | 0 | 0.090 | -0.068 | 12.622 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 137 | LYS | 1 | 0.749 | 1.010 | 10.582 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 138 | GLU | 0 | 0.104 | -0.084 | 9.692 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 138 | GLU | -1 | -0.975 | -0.856 | 9.818 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 139 | ALA | 0 | 0.116 | -0.093 | 9.487 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 139 | ALA | 0 | -0.082 | 0.095 | 13.553 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 140 | ALA | 0 | 0.098 | -0.054 | 11.065 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 140 | ALA | 0 | -0.052 | 0.096 | 11.916 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 141 | GLU | 0 | 0.016 | -0.134 | 7.136 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 141 | GLU | -1 | -0.923 | -0.820 | 6.053 | -0.919 | -0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 142 | GLN | 0 | 0.067 | -0.114 | 6.576 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 142 | GLN | 0 | -0.106 | 0.092 | 5.797 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 143 | SER | 0 | -0.055 | -0.113 | 7.556 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 143 | SER | 0 | -0.031 | 0.050 | 11.668 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 144 | TYR | 0 | -0.002 | -0.094 | 8.404 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 144 | TYR | 0 | -0.111 | 0.050 | 3.921 | -0.261 | -0.054 | 0.000 | -0.068 | -0.139 | 0.000 |
| 179 | B | 145 | ARG | 0 | 0.142 | -0.096 | 9.108 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 145 | ARG | 1 | 0.692 | 0.970 | 12.335 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 146 | ASN | 0 | 0.084 | -0.083 | 11.362 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 146 | ASN | 0 | -0.136 | 0.036 | 14.252 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 147 | GLU | 0 | 0.137 | -0.103 | 13.985 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 147 | GLU | -1 | -0.924 | -0.786 | 17.027 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 148 | VAL | 0 | 0.096 | -0.111 | 14.498 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 148 | VAL | 0 | -0.107 | 0.108 | 12.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 149 | PRO | 0 | -0.032 | -0.085 | 15.361 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 150 | ARG | 0 | 0.089 | 0.010 | 18.695 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 150 | ARG | 1 | 0.859 | 1.071 | 21.218 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 151 | VAL | 0 | 0.087 | -0.124 | 20.978 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 151 | VAL | 0 | -0.088 | 0.109 | 20.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 152 | MET | 0 | 0.110 | -0.082 | 22.924 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 152 | MET | 0 | -0.101 | 0.082 | 26.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 153 | ASP | 0 | 0.109 | -0.087 | 26.512 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 153 | ASP | -1 | -0.925 | -0.808 | 28.305 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 154 | VAL | 0 | 0.070 | -0.089 | 28.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 154 | VAL | 0 | -0.097 | 0.100 | 30.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 155 | HIS | 0 | 0.059 | -0.120 | 31.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 155 | HIS | 0 | -0.118 | 0.097 | 30.843 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 156 | SER | 0 | 0.076 | -0.079 | 33.953 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 156 | SER | 0 | -0.037 | 0.049 | 38.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 157 | PHE | 0 | 0.132 | -0.087 | 37.170 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 157 | PHE | 0 | -0.064 | 0.117 | 38.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 158 | GLN | 0 | 0.080 | -0.077 | 38.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 158 | GLN | 0 | -0.090 | 0.091 | 41.272 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 159 | GLN | 0 | 0.124 | -0.072 | 37.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 159 | GLN | 0 | -0.032 | 0.121 | 36.148 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 160 | LEU | 0 | 0.132 | -0.078 | 35.356 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 160 | LEU | 0 | -0.115 | 0.091 | 33.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 161 | LEU | 0 | 0.098 | -0.099 | 36.317 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 161 | LEU | 0 | -0.099 | 0.089 | 40.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 162 | GLN | 0 | 0.113 | -0.077 | 39.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 162 | GLN | 0 | -0.136 | 0.064 | 38.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 163 | ARG | 0 | 0.109 | -0.024 | 34.893 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 163 | ARG | 1 | 0.721 | 0.962 | 31.539 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 164 | MET | 0 | 0.041 | -0.116 | 35.514 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 164 | MET | 0 | -0.130 | 0.093 | 36.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 165 | GLN | 0 | 0.097 | -0.071 | 37.093 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 165 | GLN | 0 | -0.121 | 0.056 | 38.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 166 | ASP | 0 | 0.022 | -0.120 | 34.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 166 | ASP | -1 | -0.924 | -0.836 | 33.282 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 167 | PHE | 0 | 0.022 | -0.102 | 33.335 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 167 | PHE | 0 | -0.091 | 0.062 | 30.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 168 | ASP | 0 | 0.081 | -0.064 | 33.641 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 168 | ASP | -1 | -0.881 | -0.819 | 32.842 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 169 | LYS | 0 | 0.097 | -0.077 | 34.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 169 | LYS | 1 | 0.685 | 0.966 | 35.346 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 170 | CYS | 0 | 0.101 | -0.127 | 34.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 170 | CYS | 0 | -0.090 | 0.138 | 36.025 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 171 | VAL | 0 | 0.069 | -0.073 | 34.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 171 | VAL | 0 | -0.088 | 0.086 | 33.836 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 172 | VAL | 0 | 0.097 | -0.122 | 34.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 172 | VAL | 0 | -0.068 | 0.122 | 37.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 173 | ALA | 0 | 0.098 | -0.063 | 33.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 173 | ALA | 0 | -0.095 | 0.074 | 33.178 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 174 | TYR | 0 | 0.023 | -0.161 | 35.326 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 174 | TYR | 0 | -0.124 | 0.044 | 38.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 175 | GLU | 0 | 0.046 | -0.100 | 38.913 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 175 | GLU | -1 | -0.903 | -0.838 | 40.441 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 176 | GLU | 0 | 0.013 | -0.156 | 41.938 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 176 | GLU | -1 | -0.872 | -0.754 | 44.648 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 177 | SER | 0 | 0.018 | -0.086 | 45.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 177 | SER | 0 | -0.020 | 0.076 | 46.014 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 178 | SER | 0 | 0.035 | -0.093 | 45.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 178 | SER | 0 | -0.045 | 0.068 | 44.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 179 | LYS | 0 | 0.029 | -0.054 | 42.381 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 179 | LYS | 1 | 0.733 | 1.003 | 38.583 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 180 | GLN | 0 | 0.059 | -0.144 | 40.922 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 180 | GLN | 0 | -0.082 | 0.084 | 41.214 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 181 | GLY | 0 | 0.000 | -0.113 | 39.108 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 182 | GLU | 0 | 0.043 | 0.012 | 40.180 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 182 | GLU | -1 | -0.916 | -0.821 | 42.968 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 183 | ILE | 0 | 0.018 | -0.132 | 42.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 183 | ILE | 0 | -0.064 | 0.122 | 42.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 184 | SER | 0 | 0.089 | -0.066 | 39.194 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 184 | SER | 0 | -0.071 | 0.040 | 37.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 185 | ALA | 0 | 0.096 | -0.086 | 39.383 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 185 | ALA | 0 | -0.031 | 0.118 | 40.100 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 186 | PHE | 0 | 0.085 | -0.090 | 35.284 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 186 | PHE | 0 | -0.093 | 0.072 | 29.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 187 | SER | 0 | 0.064 | -0.057 | 34.231 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 187 | SER | 0 | -0.032 | 0.060 | 35.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 188 | ALA | 0 | 0.122 | -0.077 | 35.046 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 188 | ALA | 0 | -0.077 | 0.110 | 39.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 189 | ILE | 0 | 0.082 | -0.066 | 36.116 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 189 | ILE | 0 | -0.068 | 0.089 | 34.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 190 | VAL | 0 | 0.085 | -0.122 | 31.645 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 190 | VAL | 0 | -0.107 | 0.107 | 29.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 191 | SER | 0 | 0.067 | -0.088 | 31.656 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 191 | SER | 0 | -0.043 | 0.074 | 34.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 192 | SER | 0 | -0.059 | -0.117 | 33.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 192 | SER | 0 | -0.055 | 0.058 | 36.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 193 | LEU | 0 | 0.036 | -0.094 | 32.341 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 193 | LEU | 0 | -0.075 | 0.128 | 31.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 194 | PRO | 0 | 0.006 | -0.108 | 31.716 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 195 | LYS | 0 | 0.133 | 0.027 | 28.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 195 | LYS | 1 | 0.879 | 1.071 | 25.694 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 196 | GLY | 0 | -0.052 | -0.105 | 27.265 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 197 | SER | 0 | -0.002 | 0.025 | 28.284 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 197 | SER | 0 | -0.034 | 0.055 | 31.163 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 198 | SER | 0 | -0.012 | -0.106 | 28.853 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 198 | SER | 0 | -0.045 | 0.049 | 29.783 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 199 | LEU | 0 | 0.158 | -0.065 | 29.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 199 | LEU | 0 | -0.149 | 0.086 | 29.330 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 200 | LEU | 0 | 0.118 | -0.098 | 29.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 200 | LEU | 0 | -0.092 | 0.104 | 30.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 201 | ILE | 0 | 0.000 | -0.113 | 30.172 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 201 | ILE | 0 | -0.086 | 0.092 | 28.517 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 202 | VAL | 0 | 0.074 | -0.118 | 30.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 202 | VAL | 0 | -0.041 | 0.134 | 33.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 203 | PHE | 0 | 0.049 | -0.110 | 31.396 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 203 | PHE | 0 | -0.066 | 0.119 | 28.550 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 204 | GLY | 0 | 0.052 | -0.074 | 32.786 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 205 | PRO | 0 | 0.023 | 0.047 | 33.287 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 206 | GLU | 0 | 0.093 | -0.020 | 34.370 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 206 | GLU | -1 | -0.908 | -0.785 | 33.215 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 207 | GLY | 0 | -0.008 | -0.105 | 35.600 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 208 | GLY | 0 | -0.004 | 0.003 | 37.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 209 | LEU | 0 | 0.064 | -0.013 | 38.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 209 | LEU | 0 | -0.020 | 0.118 | 36.237 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 210 | THR | 0 | 0.027 | -0.091 | 39.398 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 210 | THR | 0 | -0.121 | 0.018 | 42.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 211 | GLU | 0 | 0.083 | -0.083 | 43.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 211 | GLU | -1 | -0.847 | -0.772 | 45.561 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 212 | ALA | 0 | 0.222 | -0.051 | 45.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 212 | ALA | 0 | -0.063 | 0.110 | 47.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 213 | GLU | 0 | -0.051 | -0.125 | 41.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 213 | GLU | -1 | -0.851 | -0.806 | 39.881 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 214 | VAL | 0 | 0.116 | -0.088 | 41.665 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 214 | VAL | 0 | -0.049 | 0.113 | 40.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 215 | GLU | 0 | 0.127 | -0.084 | 42.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 215 | GLU | -1 | -1.037 | -0.843 | 46.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 216 | ARG | 0 | 0.160 | -0.057 | 44.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 216 | ARG | 1 | 0.744 | 0.992 | 44.044 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 217 | LEU | 0 | 0.042 | -0.098 | 40.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 217 | LEU | 0 | -0.117 | 0.041 | 38.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 218 | THR | 0 | 0.020 | -0.063 | 41.474 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 218 | THR | 0 | -0.051 | 0.044 | 43.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 219 | GLU | 0 | 0.035 | -0.120 | 43.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 219 | GLU | -1 | -0.969 | -0.862 | 45.727 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 220 | GLN | 0 | -0.016 | -0.076 | 41.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 220 | GLN | 0 | -0.120 | 0.036 | 41.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 221 | ASP | 0 | 0.121 | -0.067 | 41.087 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 221 | ASP | -1 | -0.938 | -0.828 | 41.916 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 222 | GLY | 0 | 0.016 | -0.117 | 38.933 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 223 | VAL | 0 | 0.045 | -0.008 | 38.814 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 223 | VAL | 0 | -0.076 | 0.095 | 39.024 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 224 | THR | 0 | 0.079 | -0.101 | 38.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 224 | THR | 0 | -0.012 | 0.102 | 41.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 225 | CYS | 0 | 0.051 | -0.104 | 37.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 225 | CYS | 0 | -0.152 | 0.094 | 36.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 226 | GLY | 0 | 0.058 | -0.047 | 37.223 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 227 | LEU | 0 | 0.054 | 0.004 | 33.902 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 227 | LEU | 0 | -0.077 | 0.117 | 31.454 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 228 | GLY | 0 | 0.029 | -0.099 | 34.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 229 | PRO | 0 | 0.061 | 0.029 | 36.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 230 | ARG | 0 | 0.115 | 0.041 | 36.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 230 | ARG | 1 | 0.892 | 1.062 | 33.130 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 231 | ILE | 0 | 0.024 | -0.112 | 37.026 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 231 | ILE | 0 | -0.042 | 0.123 | 36.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 232 | LEU | 0 | 0.033 | -0.138 | 32.621 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 232 | LEU | 0 | -0.065 | 0.125 | 30.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 233 | ARG | 0 | 0.080 | -0.082 | 31.657 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 233 | ARG | 1 | 0.885 | 1.062 | 30.508 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 234 | THR | 0 | 0.071 | -0.067 | 30.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 234 | THR | 0 | -0.043 | 0.062 | 30.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 235 | GLU | 0 | 0.043 | -0.113 | 27.030 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 235 | GLU | -1 | -0.841 | -0.800 | 26.247 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 236 | THR | 0 | -0.017 | -0.084 | 25.930 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 236 | THR | 0 | -0.027 | 0.038 | 27.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 237 | ALA | 0 | 0.106 | -0.062 | 27.519 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 237 | ALA | 0 | -0.078 | 0.099 | 30.852 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 238 | PRO | 0 | 0.027 | -0.111 | 25.303 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 239 | LEU | 0 | 0.107 | 0.019 | 23.586 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 239 | LEU | 0 | -0.071 | 0.115 | 21.714 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 240 | TYR | 0 | 0.133 | -0.042 | 24.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 240 | TYR | 0 | -0.147 | 0.038 | 28.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 241 | ALA | 0 | 0.061 | -0.082 | 27.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 241 | ALA | 0 | -0.047 | 0.090 | 27.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 242 | LEU | 0 | 0.033 | -0.126 | 23.452 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 242 | LEU | 0 | -0.077 | 0.123 | 21.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 243 | SER | 0 | 0.093 | -0.072 | 23.234 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 243 | SER | 0 | -0.094 | 0.039 | 23.556 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 244 | ALA | 0 | 0.117 | -0.070 | 24.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 244 | ALA | 0 | -0.109 | 0.087 | 28.839 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 245 | ILE | 0 | 0.032 | -0.102 | 26.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 245 | ILE | 0 | -0.068 | 0.101 | 25.163 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 246 | SER | 0 | 0.045 | -0.053 | 22.411 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 246 | SER | 0 | -0.019 | 0.055 | 21.371 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 247 | TYR | 0 | 0.063 | -0.078 | 23.700 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 247 | TYR | 0 | -0.092 | 0.069 | 26.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 248 | GLN | 0 | 0.115 | -0.080 | 26.045 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 248 | GLN | 0 | -0.088 | 0.088 | 29.212 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 249 | THR | 0 | -0.039 | -0.127 | 26.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 249 | THR | 0 | -0.069 | 0.042 | 25.711 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 250 | GLU | 0 | 0.088 | -0.118 | 23.013 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 250 | GLU | -1 | -0.858 | -0.781 | 20.670 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 251 | LEU | 0 | 0.023 | -0.099 | 24.435 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 251 | LEU | 0 | -0.085 | 0.087 | 21.421 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 252 | LEU | 0 | 0.045 | -0.101 | 25.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 252 | LEU | 0 | -0.116 | 0.084 | 29.205 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 253 | ARG | 0 | -0.098 | -0.113 | 25.350 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 253 | ARG | 1 | 0.885 | 0.945 | 28.091 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |