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: 24NJR
Calculation Name: 3ML4-A-Xray540
Preferred Name:
Target Type:
Ligand Name: o-phosphotyrosine
Ligand 3-letter code: PTR
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3ML4
Chain ID: A
UniProt ID: Q18PE0
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 | OptH |
| 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 | 386 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2333886.462223 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2251543.154447 |
| FMO2-HF: Total energy | -82343.307776 |
| FMO2-MP2: Total energy | -82577.247824 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)
Summations of interaction energy for
fragment #1(A:3:GLU)
| 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. |
| 4.61 | 6.7 | -0.013 | -1.183 | -0.891 | 0.006 |
Interaction energy analysis for fragmet #1(A:3:GLU)
| 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 | A | 4 | ALA | 0 | -0.075 | 0.119 | 4.416 | 0.082 | 0.337 | 0.002 | -0.140 | -0.117 | 0.000 |
| 5 | A | 5 | ALA | 0 | 0.078 | -0.150 | 3.797 | -2.739 | -1.067 | -0.012 | -1.035 | -0.624 | 0.006 |
| 6 | A | 5 | ALA | 0 | -0.088 | 0.119 | 6.616 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | LEU | 0 | 0.057 | -0.109 | 7.018 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | LEU | 0 | -0.112 | 0.099 | 10.812 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 7 | VAL | 0 | -0.011 | -0.150 | 10.551 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 7 | VAL | 0 | -0.012 | 0.126 | 13.137 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 8 | GLU | 0 | 0.124 | -0.097 | 10.243 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 8 | GLU | -1 | -0.860 | -0.760 | 8.374 | -1.808 | -1.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 9 | GLY | 0 | -0.035 | -0.123 | 11.535 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 10 | GLN | 0 | 0.107 | 0.004 | 14.419 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 10 | GLN | 0 | -0.051 | 0.123 | 16.996 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 11 | VAL | 0 | 0.070 | -0.104 | 16.951 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | VAL | 0 | -0.049 | 0.129 | 16.179 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | LYS | 0 | 0.054 | -0.092 | 18.339 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 12 | LYS | 1 | 0.823 | 1.068 | 22.190 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 13 | LEU | 0 | 0.100 | -0.100 | 19.235 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 13 | LEU | 0 | -0.034 | 0.139 | 15.882 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 14 | ARG | 0 | 0.151 | -0.058 | 20.601 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 14 | ARG | 1 | 0.891 | 1.104 | 24.143 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 15 | ASP | 0 | -0.048 | -0.134 | 19.104 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 15 | ASP | -1 | -0.887 | -0.794 | 18.570 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 16 | GLY | 0 | -0.004 | -0.170 | 20.142 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 17 | LYS | 0 | -0.034 | -0.041 | 22.869 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 17 | LYS | 1 | 0.874 | 1.038 | 23.128 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 18 | LYS | 0 | 0.150 | -0.046 | 26.402 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 18 | LYS | 1 | 0.903 | 1.061 | 26.949 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 19 | TRP | 0 | 0.049 | -0.116 | 24.515 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 19 | TRP | 0 | -0.116 | 0.081 | 23.152 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 20 | LYS | 0 | 0.026 | -0.117 | 21.597 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 20 | LYS | 1 | 0.804 | 1.050 | 20.964 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 21 | SER | 0 | 0.142 | -0.059 | 20.151 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 21 | SER | 0 | -0.077 | 0.062 | 19.746 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 22 | ARG | 0 | 0.000 | -0.099 | 16.443 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 22 | ARG | 1 | 0.851 | 1.048 | 15.406 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 23 | TRP | 0 | 0.190 | -0.047 | 12.918 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 23 | TRP | 0 | -0.158 | 0.061 | 9.828 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 24 | LEU | 0 | 0.088 | -0.112 | 11.949 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 24 | LEU | 0 | -0.114 | 0.110 | 12.091 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 25 | VAL | 0 | 0.089 | -0.074 | 7.721 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 25 | VAL | 0 | -0.060 | 0.097 | 5.779 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 26 | LEU | 0 | 0.084 | -0.105 | 9.199 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 26 | LEU | 0 | -0.074 | 0.116 | 12.025 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 27 | ARG | 0 | 0.098 | -0.086 | 7.677 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 27 | ARG | 1 | 0.855 | 1.064 | 5.125 | 1.647 | 1.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 28 | LYS | 0 | 0.101 | -0.121 | 9.210 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 28 | LYS | 1 | 0.833 | 1.098 | 10.970 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 29 | PRO | 0 | -0.044 | -0.108 | 8.959 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 30 | SER | 0 | 0.009 | 0.001 | 10.438 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 30 | SER | 0 | 0.006 | 0.091 | 14.015 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 31 | PRO | 0 | 0.004 | -0.102 | 11.717 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 32 | VAL | 0 | 0.013 | -0.015 | 13.296 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 32 | VAL | 0 | -0.047 | 0.118 | 16.972 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 33 | ALA | 0 | 0.135 | -0.094 | 16.204 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 33 | ALA | 0 | -0.072 | 0.100 | 15.636 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 34 | ASP | 0 | 0.096 | -0.105 | 16.490 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 34 | ASP | -1 | -0.941 | -0.786 | 20.176 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 35 | CYS | 0 | 0.097 | -0.121 | 15.717 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 35 | CYS | 0 | -0.117 | 0.106 | 14.885 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 36 | LEU | 0 | 0.049 | -0.107 | 13.248 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 36 | LEU | 0 | -0.063 | 0.125 | 13.447 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 37 | LEU | 0 | 0.181 | -0.096 | 10.275 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 37 | LEU | 0 | -0.168 | 0.092 | 7.717 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 38 | MET | 0 | 0.048 | -0.131 | 10.408 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 38 | MET | 0 | -0.090 | 0.106 | 13.281 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 39 | LEU | 0 | 0.058 | -0.119 | 7.977 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 39 | LEU | 0 | -0.090 | 0.121 | 5.299 | -0.074 | -0.063 | -0.001 | -0.003 | -0.007 | 0.000 |
| 71 | A | 40 | VAL | 0 | 0.158 | -0.079 | 9.505 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 40 | VAL | 0 | -0.134 | 0.075 | 13.560 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 41 | TYR | 0 | 0.058 | -0.110 | 10.691 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 41 | TYR | 0 | -0.018 | 0.137 | 5.304 | -0.252 | -0.250 | -0.001 | -0.001 | 0.001 | 0.000 |
| 75 | A | 42 | LYS | 0 | 0.037 | -0.093 | 11.671 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 42 | LYS | 1 | 0.798 | 0.962 | 13.998 | 1.040 | 1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 43 | ASP | 0 | 0.056 | -0.070 | 13.628 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 43 | ASP | -1 | -0.878 | -0.851 | 15.747 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 44 | LYS | 0 | 0.121 | -0.073 | 12.312 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 44 | LYS | 1 | 0.866 | 1.085 | 11.509 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 45 | CYS | 0 | 0.071 | -0.105 | 11.555 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 45 | CYS | 0 | -0.104 | 0.095 | 14.937 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 46 | GLU | 0 | 0.107 | -0.079 | 11.801 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 46 | GLU | -1 | -0.855 | -0.791 | 11.740 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 47 | ARG | 0 | 0.006 | -0.100 | 8.158 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 47 | ARG | 1 | 0.734 | 0.996 | 3.389 | 5.760 | 5.910 | -0.001 | -0.004 | -0.144 | 0.000 |
| 87 | A | 48 | SER | 0 | 0.029 | -0.091 | 7.117 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 48 | SER | 0 | -0.030 | 0.063 | 9.055 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 49 | LYS | 0 | 0.137 | -0.045 | 8.724 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 49 | LYS | 1 | 0.718 | 0.968 | 10.958 | 0.952 | 0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 50 | GLY | 0 | 0.032 | -0.081 | 6.630 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 51 | LEU | 0 | 0.071 | -0.002 | 7.667 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 51 | LEU | 0 | -0.145 | 0.077 | 10.841 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 52 | ARG | 0 | 0.154 | -0.076 | 7.942 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 52 | ARG | 1 | 0.755 | 1.024 | 8.919 | 1.672 | 1.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 53 | GLU | 0 | 0.004 | -0.136 | 8.305 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 53 | GLU | -1 | -0.858 | -0.772 | 8.082 | -2.475 | -2.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 54 | ARG | 0 | 0.052 | -0.077 | 9.814 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 54 | ARG | 1 | 0.816 | 1.019 | 14.273 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 55 | SER | 0 | 0.031 | -0.087 | 12.769 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 55 | SER | 0 | -0.033 | 0.058 | 14.790 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 56 | SER | 0 | -0.022 | -0.083 | 11.482 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 56 | SER | 0 | 0.009 | 0.077 | 10.780 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 57 | LEU | 0 | 0.099 | -0.088 | 12.620 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 57 | LEU | 0 | -0.057 | 0.109 | 15.578 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 58 | THR | 0 | -0.033 | -0.091 | 13.552 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 58 | THR | 0 | 0.006 | 0.094 | 12.925 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 59 | LEU | 0 | 0.052 | -0.095 | 15.227 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 59 | LEU | 0 | -0.083 | 0.085 | 16.602 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 60 | GLU | 0 | 0.092 | -0.113 | 17.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 60 | GLU | -1 | -1.004 | -0.867 | 18.449 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 61 | ASP | 0 | 0.121 | -0.071 | 19.564 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 61 | ASP | -1 | -0.847 | -0.800 | 22.911 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 62 | ILE | 0 | 0.153 | -0.092 | 20.855 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 62 | ILE | 0 | -0.149 | 0.074 | 17.630 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 63 | CYS | 0 | 0.084 | -0.109 | 22.152 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 63 | CYS | 0 | -0.146 | 0.095 | 26.453 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 64 | GLY | 0 | 0.055 | -0.093 | 24.056 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 65 | LEU | 0 | 0.043 | -0.026 | 23.476 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 65 | LEU | 0 | -0.134 | 0.109 | 20.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 66 | GLU | 0 | 0.166 | -0.107 | 24.547 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 66 | GLU | -1 | -0.913 | -0.801 | 27.738 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 67 | PRO | 0 | -0.018 | -0.118 | 25.260 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 68 | ALA | 0 | 0.077 | -0.012 | 26.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 68 | ALA | 0 | -0.064 | 0.097 | 29.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 69 | LEU | 0 | 0.083 | -0.123 | 28.511 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 69 | LEU | 0 | -0.071 | 0.134 | 28.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 70 | PRO | 0 | 0.047 | -0.061 | 29.498 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 71 | TYR | 0 | 0.117 | 0.008 | 29.550 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 71 | TYR | 0 | -0.036 | 0.101 | 27.184 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 72 | GLU | 0 | 0.054 | -0.092 | 29.807 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 72 | GLU | -1 | -1.082 | -0.886 | 29.415 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 73 | GLY | 0 | 0.058 | -0.095 | 30.398 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 74 | LEU | 0 | 0.004 | -0.041 | 28.234 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 74 | LEU | 0 | -0.069 | 0.125 | 25.499 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 75 | ALA | 0 | 0.171 | -0.086 | 29.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 75 | ALA | 0 | -0.058 | 0.125 | 30.895 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 76 | HIS | 0 | 0.097 | -0.074 | 27.251 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 76 | HIS | 0 | -0.144 | 0.057 | 26.648 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 77 | THR | 0 | 0.042 | -0.097 | 24.784 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 77 | THR | 0 | -0.079 | 0.031 | 25.466 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 78 | LEU | 0 | 0.125 | -0.086 | 22.665 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 78 | LEU | 0 | -0.140 | 0.095 | 20.195 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 79 | ALA | 0 | 0.092 | -0.115 | 23.028 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 79 | ALA | 0 | -0.039 | 0.113 | 25.804 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 80 | ILE | 0 | 0.039 | -0.105 | 20.609 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 80 | ILE | 0 | -0.086 | 0.086 | 17.811 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 81 | ILE | 0 | 0.093 | -0.091 | 22.100 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 81 | ILE | 0 | -0.083 | 0.099 | 25.729 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 82 | CYS | 0 | 0.054 | -0.111 | 23.793 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 82 | CYS | 0 | -0.085 | 0.085 | 21.756 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 83 | LEU | 0 | 0.076 | -0.091 | 24.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 83 | LEU | 0 | -0.095 | 0.088 | 26.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 84 | SER | 0 | 0.028 | -0.076 | 26.118 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 84 | SER | 0 | -0.110 | 0.034 | 24.731 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 85 | GLN | 0 | 0.020 | -0.074 | 25.300 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 85 | GLN | 0 | -0.093 | 0.055 | 21.916 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 86 | ALA | 0 | 0.197 | -0.092 | 24.660 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 86 | ALA | 0 | -0.048 | 0.148 | 26.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 87 | VAL | 0 | -0.014 | -0.133 | 20.705 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 87 | VAL | 0 | -0.057 | 0.108 | 18.800 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 88 | MET | 0 | 0.102 | -0.092 | 22.179 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 88 | MET | 0 | -0.114 | 0.100 | 24.651 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 89 | LEU | 0 | -0.066 | -0.171 | 20.105 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 89 | LEU | 0 | -0.042 | 0.123 | 17.373 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 90 | GLY | 0 | 0.042 | -0.097 | 21.234 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 91 | PHE | 0 | 0.065 | 0.014 | 21.655 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 91 | PHE | 0 | -0.063 | 0.089 | 18.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 92 | ASP | 0 | 0.166 | -0.092 | 23.131 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 92 | ASP | -1 | -1.029 | -0.846 | 24.271 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 93 | SER | 0 | 0.041 | -0.054 | 24.887 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 93 | SER | 0 | -0.034 | 0.049 | 25.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 94 | HIS | 0 | 0.114 | -0.104 | 25.460 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 94 | HIS | 0 | -0.021 | 0.130 | 29.058 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 95 | GLU | 0 | 0.092 | -0.094 | 25.598 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 95 | GLU | -1 | -0.987 | -0.856 | 25.260 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 96 | ALA | 0 | 0.085 | -0.093 | 21.605 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 96 | ALA | 0 | -0.080 | 0.092 | 21.072 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 97 | MET | 0 | 0.137 | -0.086 | 20.738 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 97 | MET | 0 | -0.113 | 0.138 | 23.587 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 98 | CYS | 0 | 0.071 | -0.152 | 22.252 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 98 | CYS | 0 | -0.092 | 0.142 | 25.036 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 99 | ALA | 0 | 0.151 | -0.053 | 20.353 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 99 | ALA | 0 | -0.096 | 0.106 | 19.522 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 100 | TRP | 0 | 0.058 | -0.106 | 17.855 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 100 | TRP | 0 | -0.096 | 0.089 | 13.664 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 101 | ASP | 0 | 0.091 | -0.088 | 18.765 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 101 | ASP | -1 | -0.834 | -0.792 | 23.018 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 102 | THR | 0 | -0.036 | -0.118 | 21.233 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 102 | THR | 0 | -0.053 | 0.042 | 21.191 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 103 | ARG | 0 | 0.056 | -0.087 | 16.842 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 103 | ARG | 1 | 0.839 | 1.056 | 12.457 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 104 | ILE | 0 | 0.056 | -0.094 | 16.577 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 104 | ILE | 0 | -0.058 | 0.088 | 15.941 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 105 | ARG | 0 | 0.033 | -0.130 | 17.599 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 105 | ARG | 1 | 0.743 | 1.001 | 22.203 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 106 | TYR | 0 | 0.156 | -0.037 | 19.886 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 106 | TYR | 0 | -0.111 | 0.063 | 17.620 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 107 | ALA | 0 | 0.028 | -0.096 | 15.407 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 107 | ALA | 0 | -0.091 | 0.084 | 14.536 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 108 | LEU | 0 | -0.086 | -0.171 | 16.578 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 108 | LEU | 0 | -0.020 | 0.125 | 16.271 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 109 | GLY | 0 | 0.024 | -0.080 | 18.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 110 | GLU | 0 | 0.089 | -0.004 | 20.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 110 | GLU | -1 | -0.873 | -0.738 | 24.935 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 111 | VAL | 0 | 0.080 | -0.056 | 23.594 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 111 | VAL | 0 | -0.087 | 0.091 | 21.827 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 112 | HIS | 0 | 0.005 | -0.166 | 24.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 112 | HIS | 0 | -0.058 | 0.084 | 27.300 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 113 | ARG | 0 | 0.077 | -0.073 | 27.975 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 113 | ARG | 1 | 0.786 | 1.018 | 26.507 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 114 | PHE | 0 | 0.087 | -0.094 | 30.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 114 | PHE | 0 | -0.054 | 0.092 | 32.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 115 | HIS | 0 | 0.182 | -0.042 | 33.934 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 115 | HIS | 0 | -0.107 | 0.078 | 32.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 116 | VAL | 0 | -0.025 | -0.096 | 36.098 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 116 | VAL | 0 | -0.062 | 0.070 | 37.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 117 | THR | 0 | 0.038 | -0.077 | 39.176 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 117 | THR | 0 | -0.019 | 0.057 | 42.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 118 | VAL | 0 | 0.082 | -0.109 | 42.048 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 118 | VAL | 0 | -0.036 | 0.140 | 40.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 119 | ALA | 0 | 0.075 | -0.110 | 42.882 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 119 | ALA | 0 | -0.057 | 0.128 | 46.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 120 | PRO | 0 | -0.011 | -0.117 | 46.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 121 | GLY | 0 | 0.005 | 0.003 | 48.444 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 122 | THR | 0 | -0.029 | 0.015 | 45.921 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 122 | THR | 0 | -0.021 | 0.062 | 45.031 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 123 | LYS | 0 | 0.075 | -0.087 | 44.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 123 | LYS | 1 | 0.870 | 1.065 | 43.965 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 124 | LEU | 0 | 0.000 | -0.116 | 41.984 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 124 | LEU | 0 | -0.033 | 0.101 | 39.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 125 | GLU | 0 | 0.102 | -0.104 | 41.895 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 125 | GLU | -1 | -0.982 | -0.818 | 41.419 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 126 | SER | 0 | 0.001 | -0.082 | 42.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 126 | SER | 0 | -0.050 | 0.043 | 46.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 127 | GLY | 0 | -0.022 | -0.094 | 43.697 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 128 | PRO | 0 | -0.020 | -0.032 | 40.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 129 | ALA | 0 | 0.104 | 0.033 | 37.074 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 129 | ALA | 0 | -0.057 | 0.091 | 36.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 130 | THR | 0 | -0.031 | -0.105 | 33.418 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 130 | THR | 0 | -0.083 | 0.083 | 31.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 131 | LEU | 0 | 0.208 | -0.064 | 33.411 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 131 | LEU | 0 | -0.103 | 0.085 | 33.880 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 132 | HIS | 0 | 0.000 | -0.129 | 29.250 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 132 | HIS | 0 | -0.073 | 0.104 | 28.243 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 133 | LEU | 0 | 0.166 | -0.073 | 29.375 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 133 | LEU | 0 | -0.103 | 0.097 | 27.879 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 134 | CYS | 0 | 0.103 | -0.131 | 25.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 134 | CYS | 0 | -0.181 | 0.122 | 23.480 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 135 | ASN | 0 | 0.105 | -0.064 | 24.447 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 135 | ASN | 0 | -0.144 | 0.028 | 21.345 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 136 | ASP | 0 | 0.207 | -0.087 | 25.744 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 136 | ASP | -1 | -1.037 | -0.856 | 25.648 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 137 | ILE | 0 | -0.032 | -0.099 | 27.576 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 137 | ILE | 0 | -0.083 | 0.086 | 25.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 138 | LEU | 0 | 0.161 | -0.101 | 29.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 138 | LEU | 0 | -0.115 | 0.109 | 32.213 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 139 | VAL | 0 | -0.030 | -0.108 | 30.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 139 | VAL | 0 | -0.056 | 0.095 | 29.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 140 | LEU | 0 | 0.162 | -0.087 | 32.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 140 | LEU | 0 | -0.113 | 0.103 | 35.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 141 | ALA | 0 | 0.143 | -0.103 | 31.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 141 | ALA | 0 | -0.088 | 0.120 | 31.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 142 | ARG | 0 | 0.010 | -0.156 | 33.194 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 142 | ARG | 1 | 0.871 | 1.096 | 36.285 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 143 | ASP | 0 | 0.108 | -0.075 | 33.632 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 143 | ASP | -1 | -0.942 | -0.833 | 34.424 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 144 | ILE | 0 | 0.065 | -0.093 | 31.484 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 144 | ILE | 0 | -0.111 | 0.099 | 30.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 145 | PRO | 0 | -0.072 | -0.162 | 28.306 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 146 | PRO | 0 | 0.036 | 0.002 | 28.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 147 | THR | 0 | 0.002 | -0.002 | 29.765 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 147 | THR | 0 | -0.005 | 0.097 | 31.634 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 148 | VAL | 0 | 0.072 | -0.092 | 31.481 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 148 | VAL | 0 | -0.074 | 0.109 | 29.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 149 | MET | 0 | 0.055 | -0.104 | 32.542 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 149 | MET | 0 | -0.098 | 0.104 | 36.576 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 150 | GLY | 0 | 0.015 | -0.133 | 34.960 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 151 | GLN | 0 | 0.061 | 0.001 | 33.026 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 151 | GLN | 0 | -0.075 | 0.094 | 31.793 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 152 | TRP | 0 | 0.009 | -0.135 | 33.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 152 | TRP | 0 | -0.079 | 0.083 | 34.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 153 | LYS | 0 | 0.133 | -0.064 | 31.916 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 153 | LYS | 1 | 0.900 | 1.083 | 30.174 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 154 | LEU | 0 | 0.102 | -0.111 | 32.018 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 154 | LEU | 0 | -0.053 | 0.142 | 30.435 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 155 | SER | 0 | 0.056 | -0.091 | 33.326 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 155 | SER | 0 | -0.037 | 0.078 | 33.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 156 | ASP | 0 | -0.028 | -0.121 | 35.094 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 156 | ASP | -1 | -0.991 | -0.866 | 36.182 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 157 | LEU | 0 | 0.018 | -0.154 | 37.507 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 157 | LEU | 0 | -0.056 | 0.144 | 36.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 158 | ARG | 0 | 0.108 | -0.083 | 39.189 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 158 | ARG | 1 | 0.764 | 0.989 | 43.545 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 159 | ARG | 0 | 0.057 | -0.073 | 42.627 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 159 | ARG | 1 | 0.886 | 1.051 | 44.799 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 160 | TYR | 0 | 0.039 | -0.105 | 40.435 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 160 | TYR | 0 | -0.100 | 0.057 | 38.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 161 | GLY | 0 | -0.028 | -0.103 | 41.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 162 | ALA | 0 | 0.135 | 0.009 | 43.204 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 162 | ALA | 0 | -0.030 | 0.136 | 42.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 163 | VAL | 0 | -0.064 | -0.137 | 43.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 163 | VAL | 0 | -0.044 | 0.115 | 45.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 164 | PRO | 0 | 0.024 | -0.109 | 46.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 165 | ASN | 0 | 0.095 | 0.056 | 45.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 165 | ASN | 0 | -0.144 | 0.050 | 46.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 166 | GLY | 0 | 0.076 | -0.093 | 43.917 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 167 | PHE | 0 | 0.063 | 0.005 | 41.171 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 167 | PHE | 0 | -0.049 | 0.088 | 38.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 168 | ILE | 0 | 0.037 | -0.102 | 42.689 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 168 | ILE | 0 | -0.086 | 0.098 | 44.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 169 | PHE | 0 | 0.104 | -0.073 | 40.267 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 169 | PHE | 0 | -0.050 | 0.099 | 38.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 170 | GLU | 0 | 0.082 | -0.129 | 41.802 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 170 | GLU | -1 | -0.992 | -0.824 | 44.558 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 171 | GLY | 0 | 0.020 | -0.094 | 40.781 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 172 | GLY | 0 | 0.010 | -0.013 | 41.041 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 173 | THR | 0 | 0.041 | 0.036 | 42.346 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 173 | THR | 0 | -0.006 | 0.044 | 45.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 174 | ARG | 0 | 0.041 | -0.102 | 40.031 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 174 | ARG | 1 | 0.935 | 1.083 | 38.848 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 175 | CYS | 0 | 0.032 | -0.117 | 38.746 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 175 | CYS | 0 | -0.114 | 0.131 | 39.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 176 | GLY | 0 | 0.013 | -0.087 | 39.811 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 177 | TYR | 0 | 0.102 | 0.003 | 41.642 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 177 | TYR | 0 | -0.059 | 0.105 | 41.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 178 | TRP | 0 | -0.025 | -0.122 | 39.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 178 | TRP | 0 | -0.059 | 0.114 | 37.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 179 | ALA | 0 | 0.177 | -0.102 | 41.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 179 | ALA | 0 | -0.074 | 0.129 | 43.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 180 | GLY | 0 | -0.068 | -0.127 | 43.392 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 181 | VAL | 0 | 0.072 | 0.008 | 44.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 181 | VAL | 0 | -0.044 | 0.110 | 46.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 182 | PHE | 0 | 0.043 | -0.107 | 42.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 182 | PHE | 0 | -0.056 | 0.110 | 41.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 183 | PHE | 0 | 0.079 | -0.093 | 43.814 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 183 | PHE | 0 | -0.065 | 0.088 | 46.370 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 184 | LEU | 0 | 0.021 | -0.111 | 41.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 184 | LEU | 0 | -0.028 | 0.114 | 38.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 185 | SER | 0 | 0.053 | -0.081 | 42.867 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 185 | SER | 0 | -0.045 | 0.075 | 44.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 186 | SER | 0 | 0.032 | -0.102 | 40.792 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 186 | SER | 0 | 0.012 | 0.095 | 39.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 187 | ALA | 0 | 0.083 | -0.078 | 41.428 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 187 | ALA | 0 | -0.049 | 0.118 | 41.746 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 188 | GLU | 0 | -0.004 | -0.141 | 37.877 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 188 | GLU | -1 | -0.979 | -0.827 | 35.820 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 189 | GLY | 0 | 0.049 | -0.099 | 38.403 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 190 | GLU | 0 | 0.116 | -0.039 | 40.243 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 190 | GLU | -1 | -0.991 | -0.832 | 41.785 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 191 | GLN | 0 | 0.078 | -0.094 | 37.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 191 | GLN | 0 | -0.077 | 0.104 | 33.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 192 | MET | 0 | 0.066 | -0.114 | 35.627 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 192 | MET | 0 | -0.108 | 0.105 | 35.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 193 | SER | 0 | 0.036 | -0.090 | 36.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 193 | SER | 0 | -0.029 | 0.075 | 40.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 194 | PHE | 0 | 0.100 | -0.063 | 37.330 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 194 | PHE | 0 | -0.053 | 0.096 | 34.159 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 195 | LEU | 0 | 0.111 | -0.102 | 33.155 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 195 | LEU | 0 | -0.105 | 0.118 | 29.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 196 | PHE | 0 | 0.094 | -0.101 | 33.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 196 | PHE | 0 | -0.090 | 0.073 | 34.424 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 197 | ASP | 0 | 0.075 | -0.104 | 35.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 197 | ASP | -1 | -0.914 | -0.790 | 37.484 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 198 | CYS | 0 | 0.020 | -0.128 | 33.069 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 198 | CYS | 0 | -0.151 | 0.087 | 32.214 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 199 | ILE | 0 | 0.070 | -0.073 | 30.709 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 199 | ILE | 0 | -0.070 | 0.105 | 28.827 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 200 | VAL | 0 | 0.089 | -0.100 | 31.549 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 200 | VAL | 0 | -0.081 | 0.089 | 34.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 201 | ARG | 0 | -0.006 | -0.121 | 34.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 201 | ARG | 1 | 0.830 | 1.053 | 35.450 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 202 | GLY | 0 | -0.001 | -0.111 | 30.406 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 203 | ILE | 0 | 0.066 | -0.016 | 29.968 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 203 | ILE | 0 | -0.092 | 0.094 | 31.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 204 | SER | 0 | 0.085 | -0.094 | 27.154 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 204 | SER | 0 | -0.091 | 0.031 | 26.195 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 205 | PRO | 0 | -0.041 | -0.119 | 28.607 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 206 | THR | 0 | 0.071 | 0.067 | 27.385 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 206 | THR | 0 | -0.092 | 0.026 | 25.489 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 207 | LYS | 0 | 0.025 | -0.122 | 25.040 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 207 | LYS | 1 | 0.866 | 1.066 | 20.624 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 208 | GLY | 0 | 0.019 | -0.066 | 26.326 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 209 | PRO | 0 | -0.013 | -0.022 | 28.157 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 210 | PHE | 0 | -0.066 | -0.007 | 25.008 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 210 | PHE | 0 | 0.042 | 0.045 | 25.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |