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: 7Y62K
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 | 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 | 386 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2340569.167573 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2258223.12597 |
| FMO2-HF: Total energy | -82346.041604 |
| FMO2-MP2: Total energy | -82580.041982 |
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. |
| 4.032 | 5.798 | -0.01 | -0.912 | -0.844 | 0.005 |
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 | -0.076 | 0.094 | 4.631 | 0.006 | 0.241 | 0.000 | -0.129 | -0.107 | 0.000 |
| 5 | A | 5 | ALA | 0 | 0.048 | -0.130 | 3.871 | -3.015 | -1.639 | -0.008 | -0.926 | -0.441 | 0.004 |
| 6 | A | 5 | ALA | 0 | -0.077 | 0.113 | 6.648 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | LEU | 0 | 0.045 | -0.094 | 7.038 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | LEU | 0 | -0.090 | 0.094 | 10.590 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 7 | VAL | 0 | 0.035 | -0.144 | 10.647 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 7 | VAL | 0 | -0.030 | 0.132 | 13.056 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 8 | GLU | 0 | 0.088 | -0.094 | 10.113 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 8 | GLU | -1 | -0.832 | -0.757 | 7.817 | -1.885 | -1.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 9 | GLY | 0 | -0.023 | -0.126 | 11.400 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 10 | GLN | 0 | 0.126 | 0.039 | 14.366 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 10 | GLN | 0 | -0.060 | 0.119 | 17.330 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 11 | VAL | 0 | 0.087 | -0.106 | 16.951 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | VAL | 0 | -0.083 | 0.111 | 16.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | LYS | 0 | 0.057 | -0.099 | 18.448 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 12 | LYS | 1 | 0.736 | 0.992 | 21.970 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 13 | LEU | 0 | 0.124 | -0.095 | 19.188 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 13 | LEU | 0 | -0.078 | 0.113 | 15.822 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 14 | ARG | 0 | 0.155 | -0.077 | 20.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 14 | ARG | 1 | 0.776 | 1.039 | 23.903 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 15 | ASP | 0 | -0.025 | -0.166 | 19.076 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 15 | ASP | -1 | -0.855 | -0.765 | 18.566 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 16 | GLY | 0 | -0.043 | -0.160 | 20.469 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 17 | LYS | 0 | -0.024 | -0.004 | 22.889 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 17 | LYS | 1 | 0.835 | 1.057 | 23.276 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 18 | LYS | 0 | 0.271 | -0.053 | 26.282 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 18 | LYS | 1 | 0.875 | 1.062 | 27.323 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 19 | TRP | 0 | 0.036 | -0.120 | 24.510 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 19 | TRP | 0 | -0.135 | 0.101 | 23.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 20 | LYS | 0 | 0.033 | -0.116 | 21.898 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 20 | LYS | 1 | 0.806 | 1.047 | 21.114 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 21 | SER | 0 | 0.091 | -0.037 | 20.307 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 21 | SER | 0 | -0.066 | 0.046 | 20.135 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 22 | ARG | 0 | 0.017 | -0.099 | 16.517 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 22 | ARG | 1 | 0.814 | 0.994 | 15.570 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 23 | TRP | 0 | 0.203 | -0.018 | 12.989 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 23 | TRP | 0 | -0.152 | 0.067 | 10.223 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 24 | LEU | 0 | 0.095 | -0.106 | 11.663 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 24 | LEU | 0 | -0.102 | 0.097 | 12.188 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 25 | VAL | 0 | 0.065 | -0.106 | 8.055 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 25 | VAL | 0 | -0.069 | 0.108 | 5.987 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 26 | LEU | 0 | 0.080 | -0.099 | 9.490 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 26 | LEU | 0 | -0.047 | 0.110 | 11.801 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 27 | ARG | 0 | 0.090 | -0.078 | 7.402 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 27 | ARG | 1 | 0.783 | 0.996 | 3.740 | 0.551 | 0.690 | 0.000 | -0.040 | -0.099 | 0.000 |
| 49 | A | 28 | LYS | 0 | 0.093 | -0.111 | 8.891 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 28 | LYS | 1 | 0.797 | 1.066 | 11.019 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 29 | PRO | 0 | -0.077 | -0.119 | 8.660 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 30 | SER | 0 | 0.019 | -0.007 | 10.035 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 30 | SER | 0 | 0.003 | 0.087 | 13.242 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 31 | PRO | 0 | -0.026 | -0.099 | 11.399 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 32 | VAL | 0 | 0.048 | 0.000 | 13.137 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 32 | VAL | 0 | -0.072 | 0.110 | 16.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 33 | ALA | 0 | 0.155 | -0.074 | 15.793 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 33 | ALA | 0 | -0.075 | 0.085 | 15.322 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 34 | ASP | 0 | 0.102 | -0.095 | 16.057 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 34 | ASP | -1 | -0.939 | -0.770 | 19.126 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 35 | CYS | 0 | 0.095 | -0.130 | 15.461 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 35 | CYS | 0 | -0.120 | 0.108 | 14.539 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 36 | LEU | 0 | 0.053 | -0.118 | 12.553 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 36 | LEU | 0 | -0.069 | 0.103 | 12.927 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 37 | LEU | 0 | 0.168 | -0.088 | 9.618 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 37 | LEU | 0 | -0.144 | 0.103 | 7.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 38 | MET | 0 | 0.052 | -0.127 | 10.131 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 38 | MET | 0 | -0.078 | 0.107 | 13.204 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 39 | LEU | 0 | 0.061 | -0.109 | 7.943 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 39 | LEU | 0 | -0.064 | 0.122 | 5.504 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 40 | VAL | 0 | 0.157 | -0.073 | 9.484 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 40 | VAL | 0 | -0.157 | 0.077 | 13.212 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 41 | TYR | 0 | 0.068 | -0.109 | 10.260 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 41 | TYR | 0 | -0.012 | 0.137 | 4.747 | -0.395 | -0.369 | -0.001 | -0.008 | -0.017 | 0.000 |
| 75 | A | 42 | LYS | 0 | 0.036 | -0.099 | 11.247 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 42 | LYS | 1 | 0.793 | 0.985 | 13.157 | 1.128 | 1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 43 | ASP | 0 | 0.080 | -0.093 | 13.317 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 43 | ASP | -1 | -0.846 | -0.803 | 15.529 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 44 | LYS | 0 | 0.086 | -0.118 | 12.199 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 44 | LYS | 1 | 0.769 | 1.051 | 10.097 | 1.109 | 1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 45 | CYS | 0 | 0.090 | -0.119 | 11.864 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 45 | CYS | 0 | -0.111 | 0.093 | 15.332 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 46 | GLU | 0 | 0.144 | -0.055 | 11.951 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 46 | GLU | -1 | -0.878 | -0.789 | 11.170 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 47 | ARG | 0 | 0.065 | -0.095 | 8.005 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 47 | ARG | 1 | 0.658 | 0.950 | 3.075 | 6.529 | 6.519 | -0.001 | 0.191 | -0.180 | 0.001 |
| 87 | A | 48 | SER | 0 | -0.004 | -0.089 | 7.378 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 48 | SER | 0 | -0.044 | 0.065 | 9.276 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 49 | LYS | 0 | 0.152 | -0.061 | 9.265 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 49 | LYS | 1 | 0.716 | 0.997 | 11.242 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 50 | GLY | 0 | -0.006 | -0.096 | 6.404 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 51 | LEU | 0 | 0.114 | 0.002 | 7.369 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 51 | LEU | 0 | -0.157 | 0.075 | 10.804 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 52 | ARG | 0 | 0.103 | -0.093 | 7.933 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 52 | ARG | 1 | 0.758 | 1.019 | 8.932 | 1.563 | 1.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 53 | GLU | 0 | 0.011 | -0.124 | 8.357 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 53 | GLU | -1 | -0.818 | -0.730 | 8.113 | -2.090 | -2.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 54 | ARG | 0 | 0.042 | -0.096 | 9.812 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 54 | ARG | 1 | 0.845 | 1.026 | 14.538 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 55 | SER | 0 | 0.032 | -0.083 | 12.847 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 55 | SER | 0 | -0.035 | 0.055 | 14.688 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 56 | SER | 0 | -0.023 | -0.085 | 11.338 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 56 | SER | 0 | -0.021 | 0.047 | 10.504 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 57 | LEU | 0 | 0.072 | -0.089 | 12.592 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 57 | LEU | 0 | -0.063 | 0.093 | 15.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 58 | THR | 0 | -0.026 | -0.109 | 13.336 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 58 | THR | 0 | -0.013 | 0.077 | 12.764 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 59 | LEU | 0 | 0.050 | -0.089 | 15.005 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 59 | LEU | 0 | -0.075 | 0.084 | 16.614 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 60 | GLU | 0 | 0.085 | -0.106 | 16.695 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 60 | GLU | -1 | -0.930 | -0.825 | 17.243 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 61 | ASP | 0 | 0.104 | -0.064 | 18.735 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 61 | ASP | -1 | -0.832 | -0.787 | 22.230 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 62 | ILE | 0 | 0.117 | -0.102 | 20.385 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 62 | ILE | 0 | -0.100 | 0.087 | 17.081 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 63 | CYS | 0 | -0.006 | -0.133 | 21.699 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 63 | CYS | 0 | -0.137 | 0.099 | 25.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 64 | GLY | 0 | 0.080 | -0.090 | 24.019 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 65 | LEU | 0 | 0.047 | -0.020 | 22.842 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 65 | LEU | 0 | -0.117 | 0.105 | 19.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 66 | GLU | 0 | 0.160 | -0.068 | 23.983 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 66 | GLU | -1 | -0.855 | -0.770 | 27.592 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 67 | PRO | 0 | -0.043 | -0.128 | 24.922 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 68 | ALA | 0 | 0.123 | -0.009 | 26.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 68 | ALA | 0 | -0.079 | 0.103 | 29.448 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 69 | LEU | 0 | 0.093 | -0.119 | 28.560 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 69 | LEU | 0 | -0.082 | 0.122 | 27.866 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 70 | PRO | 0 | 0.024 | -0.082 | 29.551 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 71 | TYR | 0 | 0.097 | 0.003 | 29.783 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 71 | TYR | 0 | -0.040 | 0.097 | 26.904 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 72 | GLU | 0 | 0.062 | -0.093 | 29.896 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 72 | GLU | -1 | -0.965 | -0.817 | 29.413 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 73 | GLY | 0 | 0.055 | -0.102 | 30.690 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 74 | LEU | 0 | 0.043 | -0.016 | 28.174 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 74 | LEU | 0 | -0.077 | 0.113 | 25.531 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 75 | ALA | 0 | 0.143 | -0.092 | 29.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 75 | ALA | 0 | -0.043 | 0.121 | 31.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 76 | HIS | 0 | 0.070 | -0.080 | 27.268 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 76 | HIS | 0 | -0.140 | 0.061 | 26.641 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 77 | THR | 0 | -0.010 | -0.081 | 24.908 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 77 | THR | 0 | -0.072 | 0.029 | 25.416 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 78 | LEU | 0 | 0.177 | -0.076 | 22.914 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 78 | LEU | 0 | -0.137 | 0.087 | 20.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 79 | ALA | 0 | 0.113 | -0.107 | 22.831 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 79 | ALA | 0 | -0.040 | 0.108 | 25.736 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 80 | ILE | 0 | 0.049 | -0.091 | 20.294 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 80 | ILE | 0 | -0.073 | 0.086 | 17.443 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 81 | ILE | 0 | 0.075 | -0.090 | 21.742 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 81 | ILE | 0 | -0.073 | 0.095 | 25.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 82 | CYS | 0 | 0.074 | -0.100 | 23.239 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 82 | CYS | 0 | -0.108 | 0.072 | 21.473 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 83 | LEU | 0 | 0.097 | -0.085 | 24.305 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 83 | LEU | 0 | -0.091 | 0.089 | 26.108 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 84 | SER | 0 | 0.021 | -0.090 | 25.837 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 84 | SER | 0 | -0.097 | 0.020 | 24.752 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 85 | GLN | 0 | 0.006 | -0.072 | 25.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 85 | GLN | 0 | -0.081 | 0.059 | 22.138 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 86 | ALA | 0 | 0.161 | -0.098 | 24.135 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 86 | ALA | 0 | -0.044 | 0.144 | 25.673 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 87 | VAL | 0 | -0.011 | -0.136 | 20.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 87 | VAL | 0 | -0.070 | 0.111 | 18.810 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 88 | MET | 0 | 0.083 | -0.096 | 22.091 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 88 | MET | 0 | -0.113 | 0.097 | 24.807 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 89 | LEU | 0 | 0.007 | -0.136 | 20.081 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 89 | LEU | 0 | -0.042 | 0.120 | 17.540 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 90 | GLY | 0 | 0.042 | -0.092 | 21.126 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 91 | PHE | 0 | 0.044 | -0.006 | 21.743 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 91 | PHE | 0 | -0.055 | 0.096 | 18.643 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 92 | ASP | 0 | 0.159 | -0.067 | 23.352 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 92 | ASP | -1 | -0.916 | -0.798 | 23.599 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 93 | SER | 0 | 0.002 | -0.075 | 25.074 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 93 | SER | 0 | -0.027 | 0.051 | 25.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 94 | HIS | 0 | 0.137 | -0.084 | 25.358 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 94 | HIS | 0 | -0.036 | 0.130 | 28.919 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 95 | GLU | 0 | 0.079 | -0.094 | 25.488 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 95 | GLU | -1 | -0.920 | -0.845 | 25.359 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 96 | ALA | 0 | 0.070 | -0.080 | 21.479 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 96 | ALA | 0 | -0.086 | 0.086 | 21.025 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 97 | MET | 0 | 0.157 | -0.082 | 20.787 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 97 | MET | 0 | -0.157 | 0.150 | 23.933 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 98 | CYS | 0 | 0.081 | -0.157 | 22.280 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 98 | CYS | 0 | -0.123 | 0.123 | 25.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 99 | ALA | 0 | 0.140 | -0.065 | 20.504 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 99 | ALA | 0 | -0.093 | 0.105 | 19.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 100 | TRP | 0 | 0.045 | -0.094 | 17.799 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 100 | TRP | 0 | -0.087 | 0.074 | 13.770 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 101 | ASP | 0 | 0.102 | -0.064 | 18.676 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 101 | ASP | -1 | -0.832 | -0.801 | 22.949 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 102 | THR | 0 | -0.014 | -0.102 | 20.563 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 102 | THR | 0 | -0.051 | 0.059 | 21.364 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 103 | ARG | 0 | 0.081 | -0.076 | 16.851 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 103 | ARG | 1 | 0.833 | 1.045 | 12.461 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 104 | ILE | 0 | 0.090 | -0.090 | 16.294 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 104 | ILE | 0 | -0.081 | 0.086 | 15.575 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 105 | ARG | 0 | 0.035 | -0.130 | 17.301 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 105 | ARG | 1 | 0.690 | 0.944 | 21.980 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 106 | TYR | 0 | 0.150 | -0.044 | 19.718 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 106 | TYR | 0 | -0.110 | 0.071 | 17.872 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 107 | ALA | 0 | 0.025 | -0.093 | 15.000 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 107 | ALA | 0 | -0.086 | 0.075 | 14.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 108 | LEU | 0 | -0.003 | -0.128 | 16.024 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 108 | LEU | 0 | -0.060 | 0.108 | 16.129 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 109 | GLY | 0 | 0.067 | -0.079 | 17.856 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 110 | GLU | 0 | 0.050 | 0.014 | 20.465 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 110 | GLU | -1 | -0.822 | -0.723 | 24.348 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 111 | VAL | 0 | 0.098 | -0.064 | 23.080 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 111 | VAL | 0 | -0.096 | 0.091 | 21.386 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 112 | HIS | 0 | 0.032 | -0.119 | 24.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 112 | HIS | 0 | -0.070 | 0.081 | 26.601 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 113 | ARG | 0 | 0.069 | -0.095 | 27.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 113 | ARG | 1 | 0.779 | 1.005 | 26.680 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 114 | PHE | 0 | 0.077 | -0.069 | 29.720 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 114 | PHE | 0 | -0.051 | 0.076 | 31.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 115 | HIS | 0 | 0.150 | -0.039 | 33.497 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 115 | HIS | 0 | -0.114 | 0.089 | 31.431 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 116 | VAL | 0 | 0.009 | -0.108 | 35.798 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 116 | VAL | 0 | -0.054 | 0.083 | 36.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 117 | THR | 0 | 0.058 | -0.071 | 38.871 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 117 | THR | 0 | -0.031 | 0.069 | 41.888 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 118 | VAL | 0 | 0.087 | -0.120 | 41.635 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 118 | VAL | 0 | -0.085 | 0.127 | 39.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 119 | ALA | 0 | 0.106 | -0.093 | 42.467 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 119 | ALA | 0 | -0.054 | 0.123 | 46.364 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 120 | PRO | 0 | -0.015 | -0.111 | 45.766 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 121 | GLY | 0 | -0.005 | -0.005 | 48.154 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 122 | THR | 0 | -0.062 | 0.005 | 45.472 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 122 | THR | 0 | 0.013 | 0.075 | 44.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 123 | LYS | 0 | 0.110 | -0.053 | 44.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 123 | LYS | 1 | 0.734 | 0.974 | 43.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 124 | LEU | 0 | 0.042 | -0.114 | 41.283 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 124 | LEU | 0 | -0.033 | 0.096 | 38.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 125 | GLU | 0 | 0.079 | -0.103 | 41.150 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 125 | GLU | -1 | -0.895 | -0.769 | 41.141 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 126 | SER | 0 | -0.006 | -0.111 | 41.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 126 | SER | 0 | -0.042 | 0.073 | 45.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 127 | GLY | 0 | -0.024 | -0.097 | 43.161 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 128 | PRO | 0 | -0.010 | -0.023 | 40.347 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 129 | ALA | 0 | 0.088 | 0.031 | 36.865 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 129 | ALA | 0 | -0.060 | 0.085 | 36.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 130 | THR | 0 | 0.027 | -0.077 | 32.883 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 130 | THR | 0 | -0.123 | 0.034 | 31.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 131 | LEU | 0 | 0.105 | -0.095 | 33.287 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 131 | LEU | 0 | -0.097 | 0.084 | 33.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 132 | HIS | 0 | 0.044 | -0.099 | 28.617 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 132 | HIS | 0 | -0.054 | 0.086 | 27.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 133 | LEU | 0 | 0.107 | -0.076 | 28.570 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 133 | LEU | 0 | -0.091 | 0.092 | 27.540 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 134 | CYS | 0 | 0.130 | -0.113 | 24.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 134 | CYS | 0 | -0.179 | 0.102 | 23.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 135 | ASN | 0 | 0.104 | -0.041 | 23.992 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 135 | ASN | 0 | -0.151 | 0.009 | 20.907 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 136 | ASP | 0 | 0.164 | -0.103 | 25.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 136 | ASP | -1 | -1.012 | -0.853 | 25.480 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 137 | ILE | 0 | -0.028 | -0.092 | 27.263 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 137 | ILE | 0 | -0.071 | 0.079 | 25.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 138 | LEU | 0 | 0.167 | -0.095 | 28.854 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 138 | LEU | 0 | -0.114 | 0.099 | 31.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 139 | VAL | 0 | 0.031 | -0.114 | 30.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 139 | VAL | 0 | -0.063 | 0.111 | 28.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 140 | LEU | 0 | 0.117 | -0.094 | 31.607 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 140 | LEU | 0 | -0.099 | 0.099 | 35.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 141 | ALA | 0 | 0.127 | -0.092 | 31.313 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 141 | ALA | 0 | -0.082 | 0.107 | 30.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 142 | ARG | 0 | 0.016 | -0.133 | 32.833 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 142 | ARG | 1 | 0.713 | 0.962 | 36.049 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 143 | ASP | 0 | 0.172 | -0.032 | 33.469 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 143 | ASP | -1 | -0.937 | -0.809 | 35.219 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 144 | ILE | 0 | 0.044 | -0.134 | 31.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 144 | ILE | 0 | -0.062 | 0.108 | 30.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 145 | PRO | 0 | -0.060 | -0.165 | 28.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 146 | PRO | 0 | 0.007 | 0.014 | 27.956 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 147 | THR | 0 | -0.022 | -0.001 | 29.320 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 147 | THR | 0 | -0.023 | 0.090 | 31.331 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 148 | VAL | 0 | 0.094 | -0.098 | 31.232 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 148 | VAL | 0 | -0.069 | 0.115 | 29.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 149 | MET | 0 | 0.039 | -0.106 | 32.145 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 149 | MET | 0 | -0.088 | 0.108 | 35.933 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 150 | GLY | 0 | 0.025 | -0.118 | 34.624 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 151 | GLN | 0 | 0.065 | 0.005 | 32.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 151 | GLN | 0 | -0.071 | 0.090 | 30.938 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 152 | TRP | 0 | -0.016 | -0.129 | 32.732 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 152 | TRP | 0 | -0.071 | 0.077 | 34.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 153 | LYS | 0 | 0.117 | -0.078 | 31.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 153 | LYS | 1 | 0.904 | 1.078 | 31.077 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 154 | LEU | 0 | 0.078 | -0.101 | 31.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 154 | LEU | 0 | -0.040 | 0.147 | 30.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 155 | SER | 0 | 0.049 | -0.104 | 33.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 155 | SER | 0 | -0.042 | 0.062 | 33.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 156 | ASP | 0 | -0.005 | -0.087 | 34.731 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 156 | ASP | -1 | -0.893 | -0.811 | 35.388 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 157 | LEU | 0 | 0.047 | -0.131 | 37.143 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 157 | LEU | 0 | -0.046 | 0.141 | 36.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 158 | ARG | 0 | 0.084 | -0.095 | 38.957 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 158 | ARG | 1 | 0.777 | 0.997 | 43.050 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 159 | ARG | 0 | 0.026 | -0.086 | 42.035 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 159 | ARG | 1 | 0.905 | 1.058 | 44.240 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 160 | TYR | 0 | 0.056 | -0.087 | 39.827 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 160 | TYR | 0 | -0.100 | 0.049 | 38.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 161 | GLY | 0 | -0.015 | -0.099 | 41.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 162 | ALA | 0 | 0.120 | 0.016 | 42.571 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 162 | ALA | 0 | -0.027 | 0.123 | 41.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 163 | VAL | 0 | -0.062 | -0.132 | 43.255 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 163 | VAL | 0 | -0.051 | 0.110 | 45.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 164 | PRO | 0 | 0.033 | -0.107 | 45.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 165 | ASN | 0 | 0.106 | 0.059 | 45.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 165 | ASN | 0 | -0.148 | 0.049 | 45.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 166 | GLY | 0 | 0.057 | -0.098 | 43.291 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 167 | PHE | 0 | 0.081 | 0.020 | 40.602 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 167 | PHE | 0 | -0.057 | 0.084 | 37.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 168 | ILE | 0 | 0.039 | -0.104 | 42.115 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 168 | ILE | 0 | -0.079 | 0.100 | 44.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 169 | PHE | 0 | 0.048 | -0.075 | 40.029 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 169 | PHE | 0 | -0.038 | 0.089 | 37.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 170 | GLU | 0 | 0.109 | -0.124 | 41.566 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 170 | GLU | -1 | -0.975 | -0.810 | 43.685 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 171 | GLY | 0 | 0.059 | -0.068 | 39.915 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 172 | GLY | 0 | 0.030 | -0.008 | 40.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 173 | THR | 0 | -0.003 | 0.021 | 41.443 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 173 | THR | 0 | -0.003 | 0.051 | 44.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 174 | ARG | 0 | 0.104 | -0.069 | 39.072 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 174 | ARG | 1 | 0.799 | 0.997 | 37.614 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 175 | CYS | 0 | 0.030 | -0.128 | 37.853 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 175 | CYS | 0 | -0.136 | 0.130 | 38.461 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 176 | GLY | 0 | 0.021 | -0.088 | 38.921 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 177 | TYR | 0 | 0.103 | 0.009 | 40.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 177 | TYR | 0 | -0.055 | 0.112 | 40.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 178 | TRP | 0 | 0.020 | -0.098 | 38.669 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 178 | TRP | 0 | -0.047 | 0.120 | 36.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 179 | ALA | 0 | 0.150 | -0.101 | 40.194 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 179 | ALA | 0 | -0.077 | 0.120 | 42.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 180 | GLY | 0 | -0.031 | -0.114 | 42.589 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 181 | VAL | 0 | 0.054 | -0.008 | 43.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 181 | VAL | 0 | -0.051 | 0.105 | 45.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 182 | PHE | 0 | 0.055 | -0.102 | 42.038 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 182 | PHE | 0 | -0.083 | 0.098 | 41.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 183 | PHE | 0 | 0.057 | -0.096 | 43.355 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 183 | PHE | 0 | -0.048 | 0.084 | 45.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 184 | LEU | 0 | 0.040 | -0.098 | 40.750 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 184 | LEU | 0 | -0.028 | 0.110 | 38.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 185 | SER | 0 | 0.080 | -0.073 | 42.224 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 185 | SER | 0 | -0.037 | 0.075 | 44.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 186 | SER | 0 | 0.049 | -0.116 | 40.308 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 186 | SER | 0 | -0.011 | 0.084 | 38.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 187 | ALA | 0 | 0.075 | -0.071 | 41.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 187 | ALA | 0 | -0.056 | 0.112 | 41.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 188 | GLU | 0 | -0.027 | -0.131 | 37.572 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 188 | GLU | -1 | -0.888 | -0.818 | 34.976 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 189 | GLY | 0 | 0.023 | -0.096 | 38.355 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 190 | GLU | 0 | 0.138 | -0.024 | 39.990 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 190 | GLU | -1 | -1.001 | -0.838 | 41.349 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 191 | GLN | 0 | 0.099 | -0.077 | 36.649 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 191 | GLN | 0 | -0.130 | 0.077 | 34.484 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 192 | MET | 0 | 0.089 | -0.108 | 35.181 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 192 | MET | 0 | -0.122 | 0.100 | 35.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 193 | SER | 0 | 0.034 | -0.075 | 35.807 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 193 | SER | 0 | -0.038 | 0.064 | 39.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 194 | PHE | 0 | 0.082 | -0.065 | 36.840 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 194 | PHE | 0 | -0.056 | 0.093 | 34.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 195 | LEU | 0 | 0.134 | -0.083 | 32.577 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 195 | LEU | 0 | -0.099 | 0.108 | 29.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 196 | PHE | 0 | 0.078 | -0.088 | 32.731 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 196 | PHE | 0 | -0.091 | 0.067 | 34.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 197 | ASP | 0 | 0.059 | -0.107 | 34.609 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 197 | ASP | -1 | -0.836 | -0.757 | 37.474 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 198 | CYS | 0 | 0.108 | -0.079 | 33.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 198 | CYS | 0 | -0.130 | 0.084 | 32.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 199 | ILE | 0 | 0.049 | -0.091 | 30.383 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 199 | ILE | 0 | -0.102 | 0.097 | 28.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 200 | VAL | 0 | 0.065 | -0.108 | 31.193 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 200 | VAL | 0 | -0.077 | 0.089 | 33.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 201 | ARG | 0 | 0.004 | -0.107 | 33.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 201 | ARG | 1 | 0.719 | 0.975 | 35.323 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 202 | GLY | 0 | 0.020 | -0.099 | 30.160 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 203 | ILE | 0 | 0.053 | -0.012 | 29.965 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 203 | ILE | 0 | -0.079 | 0.097 | 31.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 204 | SER | 0 | 0.099 | -0.094 | 27.058 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 204 | SER | 0 | -0.077 | 0.049 | 26.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 205 | PRO | 0 | -0.048 | -0.120 | 28.456 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 206 | THR | 0 | 0.015 | 0.025 | 27.528 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 206 | THR | 0 | -0.072 | 0.046 | 25.774 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 207 | LYS | 0 | 0.010 | -0.093 | 24.801 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 207 | LYS | 1 | 0.770 | 0.989 | 21.297 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 208 | GLY | 0 | 0.046 | -0.068 | 26.167 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 209 | PRO | 0 | -0.008 | -0.027 | 28.209 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 210 | PHE | 0 | -0.087 | -0.021 | 24.834 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 210 | PHE | 0 | 0.058 | 0.036 | 25.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |