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: MRNVZ
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 | 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 | 386 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2336052.025398 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2253706.55625 |
| FMO2-HF: Total energy | -82345.469147 |
| FMO2-MP2: Total energy | -82579.457438 |
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. |
| 5.92 | 7.69 | -0.013 | -0.816 | -0.939 | 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 | -0.066 | 0.110 | 4.406 | 0.101 | 0.364 | 0.002 | -0.148 | -0.117 | 0.000 |
| 5 | A | 5 | ALA | 0 | 0.057 | -0.131 | 3.797 | -2.466 | -0.888 | -0.012 | -0.972 | -0.595 | 0.005 |
| 6 | A | 5 | ALA | 0 | -0.079 | 0.112 | 6.586 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | LEU | 0 | 0.061 | -0.096 | 7.018 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | LEU | 0 | -0.106 | 0.090 | 10.719 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 7 | VAL | 0 | 0.008 | -0.155 | 10.551 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 7 | VAL | 0 | -0.012 | 0.130 | 13.265 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 8 | GLU | 0 | 0.102 | -0.055 | 10.196 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 8 | GLU | -1 | -0.837 | -0.786 | 7.694 | -1.902 | -1.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 9 | GLY | 0 | -0.018 | -0.121 | 11.540 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 10 | GLN | 0 | 0.111 | 0.026 | 14.400 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 10 | GLN | 0 | -0.056 | 0.118 | 17.467 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 11 | VAL | 0 | 0.080 | -0.106 | 16.949 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | VAL | 0 | -0.066 | 0.125 | 16.299 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | LYS | 0 | 0.087 | -0.081 | 18.338 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 12 | LYS | 1 | 0.745 | 1.002 | 21.894 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 13 | LEU | 0 | 0.085 | -0.101 | 19.257 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 13 | LEU | 0 | -0.032 | 0.126 | 15.879 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 14 | ARG | 0 | 0.160 | -0.048 | 20.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 14 | ARG | 1 | 0.797 | 1.048 | 24.268 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 15 | ASP | 0 | -0.062 | -0.139 | 19.120 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 15 | ASP | -1 | -0.857 | -0.787 | 18.532 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 16 | GLY | 0 | 0.000 | -0.156 | 20.301 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 17 | LYS | 0 | -0.015 | -0.035 | 22.801 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 17 | LYS | 1 | 0.858 | 1.026 | 23.259 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 18 | LYS | 0 | 0.152 | -0.009 | 26.414 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 18 | LYS | 1 | 0.893 | 1.057 | 27.241 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 19 | TRP | 0 | 0.074 | -0.126 | 24.528 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 19 | TRP | 0 | -0.134 | 0.092 | 23.063 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 20 | LYS | 0 | 0.051 | -0.121 | 21.663 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 20 | LYS | 1 | 0.790 | 1.060 | 21.029 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 21 | SER | 0 | 0.128 | -0.066 | 20.145 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 21 | SER | 0 | -0.072 | 0.050 | 19.775 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 22 | ARG | 0 | -0.003 | -0.102 | 16.425 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 22 | ARG | 1 | 0.826 | 1.014 | 15.437 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 23 | TRP | 0 | 0.207 | -0.029 | 12.952 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 23 | TRP | 0 | -0.163 | 0.061 | 10.126 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 24 | LEU | 0 | 0.079 | -0.116 | 11.935 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 24 | LEU | 0 | -0.114 | 0.106 | 11.974 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 25 | VAL | 0 | 0.103 | -0.084 | 7.794 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 25 | VAL | 0 | -0.108 | 0.101 | 5.740 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 26 | LEU | 0 | 0.106 | -0.118 | 9.233 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 26 | LEU | 0 | -0.055 | 0.116 | 12.094 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 27 | ARG | 0 | 0.069 | -0.085 | 7.686 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 27 | ARG | 1 | 0.795 | 1.010 | 4.733 | 1.588 | 1.636 | -0.001 | -0.007 | -0.038 | 0.000 |
| 49 | A | 28 | LYS | 0 | 0.107 | -0.115 | 9.222 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 28 | LYS | 1 | 0.849 | 1.098 | 10.994 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 29 | PRO | 0 | -0.062 | -0.101 | 8.968 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 30 | SER | 0 | 0.008 | 0.006 | 10.436 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 30 | SER | 0 | 0.003 | 0.087 | 13.959 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 31 | PRO | 0 | 0.004 | -0.109 | 11.811 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 32 | VAL | 0 | 0.045 | -0.017 | 13.317 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 32 | VAL | 0 | -0.059 | 0.118 | 16.810 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 33 | ALA | 0 | 0.118 | -0.081 | 16.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 33 | ALA | 0 | -0.063 | 0.090 | 15.576 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 34 | ASP | 0 | 0.116 | -0.084 | 16.502 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 34 | ASP | -1 | -0.939 | -0.768 | 19.889 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 35 | CYS | 0 | 0.067 | -0.135 | 15.770 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 35 | CYS | 0 | -0.122 | 0.095 | 14.854 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 36 | LEU | 0 | 0.058 | -0.109 | 13.249 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 36 | LEU | 0 | -0.063 | 0.114 | 13.537 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 37 | LEU | 0 | 0.164 | -0.090 | 10.410 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 37 | LEU | 0 | -0.158 | 0.094 | 7.946 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 38 | MET | 0 | 0.061 | -0.135 | 10.510 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 38 | MET | 0 | -0.089 | 0.105 | 13.371 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 39 | LEU | 0 | 0.076 | -0.103 | 8.017 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 39 | LEU | 0 | -0.090 | 0.112 | 5.563 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 40 | VAL | 0 | 0.162 | -0.084 | 9.557 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 40 | VAL | 0 | -0.145 | 0.079 | 13.556 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 41 | TYR | 0 | 0.057 | -0.110 | 10.636 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 41 | TYR | 0 | -0.021 | 0.135 | 5.084 | -0.337 | -0.338 | -0.001 | -0.004 | 0.007 | 0.000 |
| 75 | A | 42 | LYS | 0 | 0.046 | -0.086 | 11.640 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 42 | LYS | 1 | 0.785 | 0.966 | 13.804 | 0.985 | 0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 43 | ASP | 0 | 0.077 | -0.073 | 13.573 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 43 | ASP | -1 | -0.868 | -0.827 | 15.680 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 44 | LYS | 0 | 0.135 | -0.112 | 12.293 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 44 | LYS | 1 | 0.785 | 1.065 | 9.823 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 45 | CYS | 0 | 0.084 | -0.109 | 11.558 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 45 | CYS | 0 | -0.102 | 0.100 | 14.952 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 46 | GLU | 0 | 0.105 | -0.071 | 11.795 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 46 | GLU | -1 | -0.888 | -0.785 | 11.666 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 47 | ARG | 0 | 0.030 | -0.112 | 8.059 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 47 | ARG | 1 | 0.713 | 0.971 | 3.012 | 6.923 | 6.805 | -0.001 | 0.315 | -0.196 | 0.001 |
| 87 | A | 48 | SER | 0 | 0.026 | -0.083 | 7.112 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 48 | SER | 0 | -0.044 | 0.068 | 9.093 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 49 | LYS | 0 | 0.166 | -0.035 | 8.719 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 49 | LYS | 1 | 0.680 | 0.961 | 10.837 | 0.903 | 0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 50 | GLY | 0 | 0.037 | -0.091 | 6.611 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 51 | LEU | 0 | 0.092 | 0.015 | 7.647 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 51 | LEU | 0 | -0.159 | 0.074 | 10.835 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 52 | ARG | 0 | 0.128 | -0.100 | 7.882 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 52 | ARG | 1 | 0.748 | 1.021 | 8.978 | 1.496 | 1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 53 | GLU | 0 | 0.016 | -0.105 | 8.325 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 53 | GLU | -1 | -0.839 | -0.746 | 8.097 | -2.016 | -2.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 54 | ARG | 0 | 0.064 | -0.085 | 9.799 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 54 | ARG | 1 | 0.832 | 1.018 | 14.363 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 55 | SER | 0 | 0.024 | -0.081 | 12.786 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 55 | SER | 0 | -0.040 | 0.056 | 14.986 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 56 | SER | 0 | -0.015 | -0.091 | 11.504 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 56 | SER | 0 | -0.026 | 0.057 | 10.616 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 57 | LEU | 0 | 0.086 | -0.097 | 12.686 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 57 | LEU | 0 | -0.058 | 0.103 | 15.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 58 | THR | 0 | -0.011 | -0.117 | 13.654 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 58 | THR | 0 | 0.014 | 0.098 | 13.118 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 59 | LEU | 0 | 0.022 | -0.069 | 15.344 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 59 | LEU | 0 | -0.080 | 0.076 | 16.964 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 60 | GLU | 0 | 0.106 | -0.091 | 17.704 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 60 | GLU | -1 | -0.987 | -0.862 | 18.260 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 61 | ASP | 0 | 0.131 | -0.062 | 19.557 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 61 | ASP | -1 | -0.859 | -0.804 | 22.913 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 62 | ILE | 0 | 0.119 | -0.109 | 20.832 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 62 | ILE | 0 | -0.129 | 0.082 | 17.640 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 63 | CYS | 0 | 0.049 | -0.134 | 22.155 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 63 | CYS | 0 | -0.145 | 0.111 | 25.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 64 | GLY | 0 | 0.086 | -0.089 | 24.057 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 65 | LEU | 0 | 0.031 | -0.019 | 23.466 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 65 | LEU | 0 | -0.122 | 0.098 | 20.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 66 | GLU | 0 | 0.198 | -0.080 | 24.559 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 66 | GLU | -1 | -0.913 | -0.809 | 27.987 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 67 | PRO | 0 | -0.034 | -0.127 | 25.256 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 68 | ALA | 0 | 0.108 | -0.004 | 26.788 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 68 | ALA | 0 | -0.084 | 0.102 | 29.504 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 69 | LEU | 0 | 0.091 | -0.137 | 28.563 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 69 | LEU | 0 | -0.075 | 0.127 | 28.183 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 70 | PRO | 0 | 0.036 | -0.071 | 29.543 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 71 | TYR | 0 | 0.104 | 0.003 | 29.555 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 71 | TYR | 0 | -0.035 | 0.104 | 26.926 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 72 | GLU | 0 | 0.044 | -0.093 | 29.840 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 72 | GLU | -1 | -0.988 | -0.840 | 29.397 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 73 | GLY | 0 | 0.057 | -0.094 | 30.421 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 74 | LEU | 0 | 0.025 | -0.017 | 28.244 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 74 | LEU | 0 | -0.087 | 0.111 | 25.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 75 | ALA | 0 | 0.155 | -0.085 | 29.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 75 | ALA | 0 | -0.053 | 0.115 | 30.878 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 76 | HIS | 0 | 0.090 | -0.070 | 27.260 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 76 | HIS | 0 | -0.146 | 0.035 | 26.645 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 77 | THR | 0 | 0.024 | -0.078 | 24.815 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 77 | THR | 0 | -0.077 | 0.040 | 25.399 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 78 | LEU | 0 | 0.142 | -0.086 | 22.674 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 78 | LEU | 0 | -0.130 | 0.088 | 20.167 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 79 | ALA | 0 | 0.099 | -0.107 | 23.091 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 79 | ALA | 0 | -0.041 | 0.111 | 25.898 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 80 | ILE | 0 | 0.057 | -0.093 | 20.682 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 80 | ILE | 0 | -0.100 | 0.082 | 17.909 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 81 | ILE | 0 | 0.086 | -0.096 | 22.192 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 81 | ILE | 0 | -0.068 | 0.093 | 25.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 82 | CYS | 0 | 0.070 | -0.096 | 23.818 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 82 | CYS | 0 | -0.099 | 0.083 | 21.962 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 83 | LEU | 0 | 0.093 | -0.084 | 24.789 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 83 | LEU | 0 | -0.105 | 0.079 | 26.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 84 | SER | 0 | 0.028 | -0.074 | 26.231 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 84 | SER | 0 | -0.124 | 0.014 | 24.870 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 85 | GLN | 0 | 0.012 | -0.080 | 25.458 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 85 | GLN | 0 | -0.066 | 0.055 | 22.692 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 86 | ALA | 0 | 0.178 | -0.083 | 24.757 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 86 | ALA | 0 | -0.054 | 0.142 | 26.224 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 87 | VAL | 0 | 0.017 | -0.130 | 20.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 87 | VAL | 0 | -0.066 | 0.116 | 18.832 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 88 | MET | 0 | 0.088 | -0.101 | 22.260 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 88 | MET | 0 | -0.108 | 0.098 | 24.674 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 89 | LEU | 0 | -0.048 | -0.160 | 20.209 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 89 | LEU | 0 | -0.049 | 0.120 | 17.747 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 90 | GLY | 0 | 0.045 | -0.099 | 21.280 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 91 | PHE | 0 | 0.063 | 0.013 | 21.669 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 91 | PHE | 0 | -0.058 | 0.092 | 18.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 92 | ASP | 0 | 0.165 | -0.057 | 23.143 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 92 | ASP | -1 | -0.960 | -0.816 | 23.839 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 93 | SER | 0 | 0.042 | -0.056 | 24.883 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 93 | SER | 0 | -0.030 | 0.048 | 25.263 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 94 | HIS | 0 | 0.129 | -0.100 | 25.471 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 94 | HIS | 0 | -0.029 | 0.133 | 29.065 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 95 | GLU | 0 | 0.090 | -0.088 | 25.598 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 95 | GLU | -1 | -0.957 | -0.854 | 25.366 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 96 | ALA | 0 | 0.080 | -0.089 | 21.598 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 96 | ALA | 0 | -0.093 | 0.087 | 21.143 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 97 | MET | 0 | 0.130 | -0.087 | 20.738 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 97 | MET | 0 | -0.111 | 0.139 | 23.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 98 | CYS | 0 | 0.107 | -0.133 | 22.230 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 98 | CYS | 0 | -0.126 | 0.125 | 25.125 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 99 | ALA | 0 | 0.136 | -0.068 | 20.408 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 99 | ALA | 0 | -0.101 | 0.103 | 19.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 100 | TRP | 0 | 0.050 | -0.109 | 17.857 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 100 | TRP | 0 | -0.090 | 0.084 | 13.670 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 101 | ASP | 0 | 0.085 | -0.082 | 18.765 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 101 | ASP | -1 | -0.821 | -0.798 | 23.044 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 102 | THR | 0 | -0.014 | -0.109 | 21.233 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 102 | THR | 0 | -0.068 | 0.059 | 21.269 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 103 | ARG | 0 | 0.037 | -0.090 | 16.845 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 103 | ARG | 1 | 0.845 | 1.051 | 12.507 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 104 | ILE | 0 | 0.083 | -0.094 | 16.601 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 104 | ILE | 0 | -0.073 | 0.091 | 15.882 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 105 | ARG | 0 | 0.015 | -0.141 | 17.622 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 105 | ARG | 1 | 0.760 | 0.976 | 22.310 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 106 | TYR | 0 | 0.140 | -0.022 | 19.943 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 106 | TYR | 0 | -0.111 | 0.069 | 17.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 107 | ALA | 0 | 0.054 | -0.076 | 15.443 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 107 | ALA | 0 | -0.093 | 0.079 | 14.560 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 108 | LEU | 0 | -0.091 | -0.174 | 16.608 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 108 | LEU | 0 | -0.028 | 0.117 | 16.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 109 | GLY | 0 | 0.039 | -0.073 | 18.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 110 | GLU | 0 | 0.079 | 0.001 | 20.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 110 | GLU | -1 | -0.846 | -0.744 | 24.813 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 111 | VAL | 0 | 0.100 | -0.064 | 23.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 111 | VAL | 0 | -0.106 | 0.099 | 22.063 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 112 | HIS | 0 | 0.032 | -0.131 | 24.768 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 112 | HIS | 0 | -0.072 | 0.086 | 27.020 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 113 | ARG | 0 | 0.088 | -0.088 | 27.997 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 113 | ARG | 1 | 0.777 | 1.005 | 26.825 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 114 | PHE | 0 | 0.065 | -0.081 | 30.186 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 114 | PHE | 0 | -0.063 | 0.080 | 32.144 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 115 | HIS | 0 | 0.165 | -0.040 | 33.953 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 115 | HIS | 0 | -0.107 | 0.080 | 31.989 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 116 | VAL | 0 | 0.012 | -0.100 | 36.116 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 116 | VAL | 0 | -0.073 | 0.078 | 37.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 117 | THR | 0 | 0.061 | -0.074 | 39.192 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 117 | THR | 0 | -0.036 | 0.072 | 42.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 118 | VAL | 0 | 0.092 | -0.131 | 42.053 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 118 | VAL | 0 | -0.052 | 0.140 | 40.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 119 | ALA | 0 | 0.067 | -0.097 | 42.893 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 119 | ALA | 0 | -0.057 | 0.121 | 46.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 120 | PRO | 0 | -0.003 | -0.113 | 46.292 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 121 | GLY | 0 | 0.000 | -0.002 | 48.452 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 122 | THR | 0 | -0.054 | 0.014 | 45.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 122 | THR | 0 | -0.004 | 0.069 | 44.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 123 | LYS | 0 | 0.178 | -0.046 | 44.707 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 123 | LYS | 1 | 0.722 | 0.988 | 44.067 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 124 | LEU | 0 | -0.026 | -0.126 | 41.988 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 124 | LEU | 0 | -0.041 | 0.087 | 39.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 125 | GLU | 0 | 0.084 | -0.100 | 41.909 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 125 | GLU | -1 | -0.885 | -0.779 | 41.915 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 126 | SER | 0 | -0.019 | -0.091 | 42.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 126 | SER | 0 | -0.019 | 0.062 | 46.409 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 127 | GLY | 0 | -0.044 | -0.113 | 43.776 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 128 | PRO | 0 | -0.013 | -0.028 | 40.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 129 | ALA | 0 | 0.116 | 0.045 | 37.152 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 129 | ALA | 0 | -0.062 | 0.079 | 36.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 130 | THR | 0 | 0.034 | -0.087 | 33.463 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 130 | THR | 0 | -0.109 | 0.071 | 31.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 131 | LEU | 0 | 0.159 | -0.069 | 33.422 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 131 | LEU | 0 | -0.095 | 0.086 | 33.810 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 132 | HIS | 0 | 0.021 | -0.130 | 29.254 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 132 | HIS | 0 | -0.089 | 0.096 | 28.264 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 133 | LEU | 0 | 0.130 | -0.065 | 29.392 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 133 | LEU | 0 | -0.101 | 0.091 | 27.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 134 | CYS | 0 | 0.105 | -0.127 | 25.490 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 134 | CYS | 0 | -0.192 | 0.112 | 23.633 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 135 | ASN | 0 | 0.094 | -0.072 | 24.463 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 135 | ASN | 0 | -0.157 | 0.000 | 21.361 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 136 | ASP | 0 | 0.209 | -0.071 | 25.762 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 136 | ASP | -1 | -1.041 | -0.857 | 25.920 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 137 | ILE | 0 | -0.016 | -0.095 | 27.594 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 137 | ILE | 0 | -0.080 | 0.083 | 26.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 138 | LEU | 0 | 0.165 | -0.096 | 29.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 138 | LEU | 0 | -0.117 | 0.104 | 32.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 139 | VAL | 0 | 0.017 | -0.117 | 30.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 139 | VAL | 0 | -0.060 | 0.103 | 29.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 140 | LEU | 0 | 0.127 | -0.081 | 32.207 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 140 | LEU | 0 | -0.097 | 0.098 | 35.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 141 | ALA | 0 | 0.146 | -0.077 | 31.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 141 | ALA | 0 | -0.090 | 0.107 | 31.185 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 142 | ARG | 0 | 0.029 | -0.129 | 33.240 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 142 | ARG | 1 | 0.737 | 1.022 | 36.528 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 143 | ASP | 0 | 0.121 | -0.065 | 33.721 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 143 | ASP | -1 | -0.963 | -0.834 | 34.908 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 144 | ILE | 0 | 0.082 | -0.125 | 31.564 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 144 | ILE | 0 | -0.110 | 0.116 | 30.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 145 | PRO | 0 | -0.058 | -0.169 | 28.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 146 | PRO | 0 | 0.030 | 0.003 | 28.163 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 147 | THR | 0 | -0.016 | -0.005 | 29.858 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 147 | THR | 0 | -0.016 | 0.097 | 31.728 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 148 | VAL | 0 | 0.105 | -0.092 | 31.572 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 148 | VAL | 0 | -0.076 | 0.114 | 29.748 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 149 | MET | 0 | 0.051 | -0.107 | 32.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 149 | MET | 0 | -0.107 | 0.102 | 36.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 150 | GLY | 0 | 0.011 | -0.130 | 34.961 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 151 | GLN | 0 | 0.060 | 0.009 | 32.996 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 151 | GLN | 0 | -0.077 | 0.090 | 31.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 152 | TRP | 0 | 0.002 | -0.142 | 33.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 152 | TRP | 0 | -0.075 | 0.088 | 34.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 153 | LYS | 0 | 0.131 | -0.069 | 31.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 153 | LYS | 1 | 0.915 | 1.081 | 30.779 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 154 | LEU | 0 | 0.070 | -0.100 | 32.030 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 154 | LEU | 0 | -0.045 | 0.143 | 30.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 155 | SER | 0 | 0.080 | -0.100 | 33.340 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 155 | SER | 0 | -0.044 | 0.060 | 33.517 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 156 | ASP | 0 | -0.070 | -0.101 | 35.107 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 156 | ASP | -1 | -0.983 | -0.863 | 35.951 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 157 | LEU | 0 | 0.047 | -0.150 | 37.512 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 157 | LEU | 0 | -0.054 | 0.140 | 36.488 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 158 | ARG | 0 | 0.080 | -0.071 | 39.202 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 158 | ARG | 1 | 0.765 | 0.975 | 43.304 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 159 | ARG | 0 | 0.068 | -0.076 | 42.652 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 159 | ARG | 1 | 0.881 | 1.049 | 44.817 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 160 | TYR | 0 | 0.042 | -0.096 | 40.443 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 160 | TYR | 0 | -0.065 | 0.066 | 38.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 161 | GLY | 0 | -0.031 | -0.106 | 41.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 162 | ALA | 0 | 0.121 | 0.011 | 43.217 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 162 | ALA | 0 | -0.020 | 0.128 | 42.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 163 | VAL | 0 | -0.056 | -0.132 | 43.750 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 163 | VAL | 0 | -0.055 | 0.117 | 45.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 164 | PRO | 0 | 0.035 | -0.109 | 46.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 165 | ASN | 0 | 0.101 | 0.060 | 45.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 165 | ASN | 0 | -0.159 | 0.047 | 46.104 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 166 | GLY | 0 | 0.081 | -0.095 | 43.937 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 167 | PHE | 0 | 0.063 | 0.007 | 41.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 167 | PHE | 0 | -0.060 | 0.088 | 38.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 168 | ILE | 0 | 0.042 | -0.104 | 42.709 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 168 | ILE | 0 | -0.089 | 0.098 | 44.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 169 | PHE | 0 | 0.101 | -0.070 | 40.283 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 169 | PHE | 0 | -0.044 | 0.100 | 38.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 170 | GLU | 0 | 0.101 | -0.136 | 41.818 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 170 | GLU | -1 | -0.985 | -0.813 | 44.408 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 171 | GLY | 0 | 0.012 | -0.090 | 40.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 172 | GLY | 0 | 0.025 | -0.010 | 41.054 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 173 | THR | 0 | 0.036 | 0.028 | 42.351 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 173 | THR | 0 | -0.008 | 0.055 | 44.982 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 174 | ARG | 0 | 0.047 | -0.107 | 39.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 174 | ARG | 1 | 0.965 | 1.083 | 38.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 175 | CYS | 0 | 0.032 | -0.101 | 38.750 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 175 | CYS | 0 | -0.123 | 0.127 | 39.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 176 | GLY | 0 | 0.007 | -0.090 | 39.814 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 177 | TYR | 0 | 0.106 | 0.003 | 41.646 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 177 | TYR | 0 | -0.039 | 0.122 | 40.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 178 | TRP | 0 | -0.013 | -0.111 | 39.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 178 | TRP | 0 | -0.032 | 0.124 | 37.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 179 | ALA | 0 | 0.164 | -0.095 | 41.049 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 179 | ALA | 0 | -0.069 | 0.121 | 43.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 180 | GLY | 0 | -0.032 | -0.111 | 43.397 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 181 | VAL | 0 | 0.074 | 0.005 | 44.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 181 | VAL | 0 | -0.041 | 0.115 | 46.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 182 | PHE | 0 | 0.062 | -0.094 | 42.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 182 | PHE | 0 | -0.080 | 0.105 | 41.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 183 | PHE | 0 | 0.068 | -0.092 | 43.828 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 183 | PHE | 0 | -0.068 | 0.083 | 46.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 184 | LEU | 0 | 0.036 | -0.111 | 41.413 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 184 | LEU | 0 | -0.024 | 0.114 | 38.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 185 | SER | 0 | 0.045 | -0.077 | 42.883 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 185 | SER | 0 | -0.047 | 0.071 | 44.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 186 | SER | 0 | 0.064 | -0.112 | 40.837 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 186 | SER | 0 | 0.017 | 0.090 | 39.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 187 | ALA | 0 | 0.048 | -0.069 | 41.476 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 187 | ALA | 0 | -0.053 | 0.111 | 41.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 188 | GLU | 0 | -0.016 | -0.137 | 37.913 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 188 | GLU | -1 | -0.951 | -0.836 | 35.530 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 189 | GLY | 0 | 0.053 | -0.083 | 38.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 190 | GLU | 0 | 0.139 | -0.031 | 40.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 190 | GLU | -1 | -0.998 | -0.831 | 41.917 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 191 | GLN | 0 | 0.093 | -0.084 | 37.128 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 191 | GLN | 0 | -0.104 | 0.093 | 34.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 192 | MET | 0 | 0.057 | -0.126 | 35.645 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 192 | MET | 0 | -0.101 | 0.107 | 35.446 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 193 | SER | 0 | 0.025 | -0.084 | 36.384 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 193 | SER | 0 | -0.026 | 0.077 | 40.492 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 194 | PHE | 0 | 0.103 | -0.070 | 37.359 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 194 | PHE | 0 | -0.059 | 0.096 | 34.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 195 | LEU | 0 | 0.121 | -0.082 | 33.204 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 195 | LEU | 0 | -0.101 | 0.108 | 29.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 196 | PHE | 0 | 0.076 | -0.098 | 33.129 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 196 | PHE | 0 | -0.082 | 0.074 | 34.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 197 | ASP | 0 | 0.081 | -0.092 | 35.101 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 197 | ASP | -1 | -0.874 | -0.765 | 37.738 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 198 | CYS | 0 | 0.114 | -0.094 | 33.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 198 | CYS | 0 | -0.170 | 0.071 | 32.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 199 | ILE | 0 | 0.039 | -0.091 | 30.732 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 199 | ILE | 0 | -0.100 | 0.098 | 28.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 200 | VAL | 0 | 0.104 | -0.104 | 31.574 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 200 | VAL | 0 | -0.086 | 0.095 | 34.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 201 | ARG | 0 | 0.006 | -0.114 | 34.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 201 | ARG | 1 | 0.724 | 0.990 | 35.498 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 202 | GLY | 0 | 0.003 | -0.106 | 30.413 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 203 | ILE | 0 | 0.066 | -0.014 | 29.998 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 203 | ILE | 0 | -0.108 | 0.094 | 31.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 204 | SER | 0 | 0.087 | -0.105 | 27.195 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 204 | SER | 0 | -0.059 | 0.052 | 26.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 205 | PRO | 0 | -0.064 | -0.114 | 28.639 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 206 | THR | 0 | 0.014 | 0.041 | 27.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 206 | THR | 0 | -0.060 | 0.055 | 25.891 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 207 | LYS | 0 | 0.043 | -0.105 | 25.012 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 207 | LYS | 1 | 0.806 | 1.018 | 21.880 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 208 | GLY | 0 | 0.030 | -0.074 | 26.364 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 209 | PRO | 0 | -0.012 | -0.024 | 28.191 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 210 | PHE | 0 | -0.059 | -0.001 | 25.040 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 210 | PHE | 0 | 0.052 | 0.033 | 25.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |