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: Y9VJ2
Calculation Name: 4X0R-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4X0R
Chain ID: B
UniProt ID: P20592
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 | 425 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2540993.218216 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2450559.655608 |
| FMO2-HF: Total energy | -90433.562607 |
| FMO2-MP2: Total energy | -90694.769131 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)
Summations of interaction energy for
fragment #1(B: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. |
| -0.579 | 2.412 | 3.687 | -2.846 | -3.831 | -0.024 |
Interaction energy analysis for fragmet #1(B: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 | B | 4 | ALA | 0 | -0.097 | 0.093 | 4.215 | 0.172 | 0.372 | 0.000 | -0.085 | -0.115 | 0.000 |
| 5 | B | 5 | ASP | 0 | 0.025 | -0.118 | 2.792 | -1.361 | -0.107 | 0.230 | -0.496 | -0.988 | 0.003 |
| 6 | B | 5 | ASP | -1 | -0.924 | -0.817 | 2.352 | -3.822 | -2.619 | 3.458 | -2.201 | -2.459 | -0.027 |
| 7 | B | 6 | LYS | 0 | 0.028 | -0.116 | 4.448 | -0.006 | 0.203 | -0.001 | -0.034 | -0.174 | 0.000 |
| 8 | B | 6 | LYS | 1 | 0.840 | 1.030 | 4.027 | 3.635 | 3.760 | 0.000 | -0.030 | -0.095 | 0.000 |
| 9 | B | 7 | MET | 0 | 0.048 | -0.125 | 5.402 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 7 | MET | 0 | -0.046 | 0.109 | 7.459 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 8 | PHE | 0 | 0.065 | -0.087 | 7.228 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 8 | PHE | 0 | -0.039 | 0.113 | 7.316 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 9 | PHE | 0 | 0.060 | -0.087 | 9.040 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 9 | PHE | 0 | -0.065 | 0.085 | 10.134 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 10 | LEU | 0 | 0.033 | -0.124 | 11.158 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 10 | LEU | 0 | -0.024 | 0.120 | 12.436 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 11 | ILE | 0 | 0.085 | -0.093 | 12.555 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 11 | ILE | 0 | -0.055 | 0.106 | 11.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 12 | GLU | 0 | 0.061 | -0.102 | 13.879 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 12 | GLU | -1 | -0.898 | -0.787 | 14.252 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 13 | LYS | 0 | 0.094 | -0.089 | 15.570 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 13 | LYS | 1 | 0.765 | 1.012 | 16.273 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 14 | ILE | 0 | 0.191 | -0.054 | 17.356 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 14 | ILE | 0 | -0.105 | 0.108 | 17.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 15 | LYS | 0 | 0.062 | -0.085 | 18.348 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 15 | LYS | 1 | 0.733 | 0.976 | 17.282 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 16 | MET | 0 | 0.124 | -0.080 | 19.876 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 16 | MET | 0 | -0.124 | 0.081 | 19.591 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 17 | PHE | 0 | 0.074 | -0.094 | 21.433 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 17 | PHE | 0 | -0.115 | 0.066 | 21.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 18 | ASN | 0 | 0.126 | -0.067 | 22.821 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 18 | ASN | 0 | -0.112 | 0.046 | 23.131 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 19 | GLN | 0 | 0.128 | -0.065 | 24.130 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 19 | GLN | 0 | -0.116 | 0.067 | 22.761 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 20 | ASP | 0 | 0.084 | -0.073 | 25.851 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 20 | ASP | -1 | -0.903 | -0.822 | 26.491 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 21 | ILE | 0 | 0.061 | -0.087 | 27.382 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 21 | ILE | 0 | -0.112 | 0.081 | 27.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 22 | GLU | 0 | 0.154 | -0.099 | 28.740 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 22 | GLU | -1 | -0.853 | -0.736 | 29.128 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 23 | LYS | 0 | 0.144 | -0.064 | 30.253 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 23 | LYS | 1 | 0.780 | 1.034 | 28.036 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 24 | LEU | 0 | 0.011 | -0.133 | 32.077 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 24 | LEU | 0 | -0.111 | 0.079 | 31.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 25 | VAL | 0 | 0.051 | -0.110 | 33.467 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 25 | VAL | 0 | -0.088 | 0.116 | 33.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 26 | GLU | 0 | 0.026 | -0.135 | 34.683 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 26 | GLU | -1 | -0.962 | -0.805 | 33.341 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 27 | GLY | 0 | -0.051 | -0.138 | 36.429 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 28 | GLU | 0 | -0.044 | -0.083 | 35.429 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 28 | GLU | -1 | -0.958 | -0.819 | 34.485 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 29 | GLU | 0 | 0.079 | -0.094 | 33.295 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 29 | GLU | -1 | -0.870 | -0.817 | 33.825 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 30 | VAL | 0 | 0.056 | -0.135 | 33.249 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 30 | VAL | 0 | -0.096 | 0.111 | 31.148 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 31 | VAL | 0 | 0.037 | -0.104 | 33.927 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 31 | VAL | 0 | -0.085 | 0.090 | 36.483 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 32 | ARG | 0 | 0.119 | -0.054 | 36.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 32 | ARG | 1 | 0.753 | 0.946 | 36.544 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 33 | GLU | 0 | 0.107 | -0.098 | 38.206 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 33 | GLU | -1 | -0.917 | -0.803 | 40.975 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 34 | ASN | 0 | 0.001 | -0.064 | 41.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 34 | ASN | 0 | -0.170 | 0.021 | 42.123 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 35 | GLU | 0 | 0.101 | -0.124 | 40.065 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 35 | GLU | -1 | -0.900 | -0.777 | 36.749 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 36 | THR | 0 | 0.089 | -0.038 | 41.260 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 36 | THR | 0 | -0.076 | 0.039 | 42.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 37 | ARG | 0 | 0.149 | -0.071 | 39.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 37 | ARG | 1 | 0.755 | 1.028 | 36.870 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 38 | LEU | 0 | 0.084 | -0.140 | 38.382 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 38 | LEU | 0 | -0.059 | 0.135 | 36.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 39 | TYR | 0 | 0.116 | -0.112 | 39.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 39 | TYR | 0 | -0.128 | 0.079 | 38.747 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 40 | ASN | 0 | 0.079 | -0.071 | 41.872 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 40 | ASN | 0 | -0.083 | 0.085 | 44.085 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 41 | LYS | 0 | 0.100 | -0.084 | 43.237 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 41 | LYS | 1 | 0.809 | 1.038 | 39.185 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 42 | ILE | 0 | 0.079 | -0.091 | 43.547 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 42 | ILE | 0 | -0.085 | 0.109 | 40.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 43 | ARG | 0 | 0.102 | -0.082 | 44.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 43 | ARG | 1 | 0.851 | 1.037 | 44.767 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 44 | GLU | 0 | 0.064 | -0.090 | 47.559 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 44 | GLU | -1 | -0.956 | -0.846 | 48.454 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 45 | ASP | 0 | 0.091 | -0.118 | 48.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 45 | ASP | -1 | -0.911 | -0.805 | 47.598 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 46 | PHE | 0 | 0.084 | -0.103 | 48.880 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 46 | PHE | 0 | -0.065 | 0.090 | 45.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 47 | LYS | 0 | 0.110 | -0.093 | 50.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 47 | LYS | 1 | 0.784 | 1.037 | 51.300 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 48 | ASN | 0 | 0.071 | -0.083 | 52.835 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 48 | ASN | 0 | -0.103 | 0.085 | 53.098 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 49 | TRP | 0 | 0.054 | -0.083 | 53.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 49 | TRP | 0 | -0.045 | 0.082 | 52.687 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 50 | VAL | 0 | 0.103 | -0.116 | 54.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 50 | VAL | 0 | -0.090 | 0.109 | 54.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 51 | GLY | 0 | 0.002 | -0.103 | 56.636 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 52 | ILE | 0 | 0.092 | -0.007 | 57.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 52 | ILE | 0 | -0.060 | 0.125 | 56.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 53 | LEU | 0 | 0.126 | -0.108 | 58.620 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 53 | LEU | 0 | -0.129 | 0.132 | 57.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 54 | ALA | 0 | 0.134 | -0.087 | 60.198 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 54 | ALA | 0 | -0.076 | 0.114 | 61.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 55 | THR | 0 | -0.030 | -0.116 | 62.634 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 55 | THR | 0 | -0.074 | 0.059 | 62.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 56 | ASN | 0 | 0.068 | -0.085 | 63.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 56 | ASN | 0 | -0.086 | 0.085 | 62.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 57 | THR | 0 | 0.081 | -0.078 | 64.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 57 | THR | 0 | -0.033 | 0.076 | 63.177 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 58 | GLN | 0 | 0.118 | -0.079 | 65.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 58 | GLN | 0 | -0.073 | 0.122 | 67.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 59 | LYS | 0 | 0.058 | -0.098 | 67.935 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 59 | LYS | 1 | 0.835 | 1.063 | 66.813 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 60 | VAL | 0 | 0.048 | -0.135 | 68.527 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 60 | VAL | 0 | -0.046 | 0.137 | 67.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 61 | LYS | 0 | 0.112 | -0.064 | 69.895 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 61 | LYS | 1 | 0.808 | 1.028 | 68.704 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 62 | ASN | 0 | 0.104 | -0.061 | 71.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 62 | ASN | 0 | -0.108 | 0.057 | 73.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 63 | ILE | 0 | 0.101 | -0.058 | 73.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 63 | ILE | 0 | -0.113 | 0.079 | 72.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 64 | ILE | 0 | 0.094 | -0.094 | 73.816 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 64 | ILE | 0 | -0.077 | 0.086 | 72.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 65 | HIS | 0 | 0.121 | -0.080 | 75.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 65 | HIS | 0 | -0.115 | 0.058 | 76.384 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 66 | GLU | 0 | 0.069 | -0.114 | 77.556 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 66 | GLU | -1 | -1.018 | -0.861 | 78.364 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 67 | GLU | 0 | 0.024 | -0.098 | 78.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 67 | GLU | -1 | -0.929 | -0.829 | 77.408 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 68 | VAL | 0 | 0.091 | -0.097 | 79.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 68 | VAL | 0 | -0.061 | 0.105 | 78.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 69 | GLU | 0 | 0.151 | -0.105 | 80.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 69 | GLU | -1 | -0.900 | -0.761 | 82.209 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 70 | LYS | 0 | 0.096 | -0.089 | 83.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 70 | LYS | 1 | 0.676 | 0.977 | 80.950 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 71 | TYR | 0 | 0.038 | -0.110 | 83.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 71 | TYR | 0 | -0.091 | 0.077 | 80.681 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 72 | GLU | 0 | 0.089 | -0.115 | 85.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 72 | GLU | -1 | -0.971 | -0.835 | 83.987 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 73 | LYS | 0 | 0.073 | -0.094 | 86.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 73 | LYS | 1 | 0.762 | 1.003 | 85.979 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 74 | GLN | 0 | 0.066 | -0.076 | 88.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 74 | GLN | 0 | -0.146 | 0.042 | 87.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 75 | ALA | 0 | 0.039 | -0.100 | 89.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 75 | ALA | 0 | -0.102 | 0.090 | 88.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 76 | ALA | 0 | -0.113 | -0.143 | 90.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 76 | ALA | 0 | 0.053 | 0.032 | 91.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 87 | LYS | 0 | 0.132 | 0.021 | 75.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 87 | LYS | 1 | 0.776 | 1.008 | 74.417 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 88 | THR | 0 | 0.002 | -0.116 | 75.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 88 | THR | 0 | 0.035 | 0.087 | 77.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 89 | PHE | 0 | 0.068 | -0.088 | 74.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 89 | PHE | 0 | -0.026 | 0.115 | 74.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 90 | GLU | 0 | 0.111 | -0.082 | 71.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 90 | GLU | -1 | -0.841 | -0.778 | 71.389 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 91 | ILE | 0 | 0.043 | -0.080 | 70.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 91 | ILE | 0 | -0.077 | 0.108 | 71.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 92 | ILE | 0 | 0.127 | -0.086 | 70.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 92 | ILE | 0 | -0.082 | 0.104 | 71.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 93 | VAL | 0 | 0.059 | -0.119 | 68.277 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 93 | VAL | 0 | -0.067 | 0.116 | 66.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 94 | HIS | 0 | 0.147 | -0.053 | 65.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 94 | HIS | 0 | -0.100 | 0.076 | 64.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 95 | GLN | 0 | 0.089 | -0.092 | 65.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 95 | GLN | 0 | -0.088 | 0.078 | 68.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 96 | TYR | 0 | 0.043 | -0.098 | 65.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 96 | TYR | 0 | -0.105 | 0.044 | 63.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 97 | ILE | 0 | 0.101 | -0.097 | 62.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 97 | ILE | 0 | -0.123 | 0.089 | 60.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 98 | GLN | 0 | 0.092 | -0.104 | 60.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 98 | GLN | 0 | -0.051 | 0.106 | 60.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 99 | GLN | 0 | 0.031 | -0.080 | 60.531 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 99 | GLN | 0 | -0.115 | 0.075 | 63.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 100 | LEU | 0 | 0.056 | -0.119 | 59.015 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 100 | LEU | 0 | -0.080 | 0.098 | 58.248 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 101 | VAL | 0 | 0.069 | -0.106 | 55.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 101 | VAL | 0 | -0.075 | 0.106 | 55.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 102 | GLU | 0 | 0.115 | -0.071 | 54.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 102 | GLU | -1 | -0.995 | -0.848 | 54.906 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 103 | PRO | 0 | -0.018 | -0.139 | 54.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 104 | ALA | 0 | 0.099 | 0.015 | 52.910 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 104 | ALA | 0 | -0.088 | 0.095 | 52.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 105 | LEU | 0 | 0.023 | -0.146 | 50.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 105 | LEU | 0 | -0.037 | 0.142 | 49.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 106 | SER | 0 | 0.099 | -0.068 | 49.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 106 | SER | 0 | -0.034 | 0.076 | 51.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 107 | MET | 0 | 0.060 | -0.080 | 49.296 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 107 | MET | 0 | -0.146 | 0.102 | 48.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 108 | LEU | 0 | 0.071 | -0.093 | 46.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 108 | LEU | 0 | -0.100 | 0.094 | 43.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 109 | GLN | 0 | 0.093 | -0.108 | 44.913 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 109 | GLN | 0 | -0.115 | 0.079 | 44.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 110 | LYS | 0 | 0.124 | -0.092 | 44.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 110 | LYS | 1 | 0.818 | 1.071 | 46.971 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 111 | ALA | 0 | 0.067 | -0.131 | 43.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 111 | ALA | 0 | -0.056 | 0.107 | 43.427 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 112 | MET | 0 | 0.092 | -0.118 | 40.682 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 112 | MET | 0 | -0.088 | 0.122 | 40.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 113 | GLU | 0 | 0.064 | -0.121 | 39.676 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 113 | GLU | -1 | -0.953 | -0.800 | 42.620 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 114 | ILE | 0 | 0.067 | -0.093 | 39.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 114 | ILE | 0 | -0.141 | 0.068 | 40.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 115 | ILE | 0 | 0.036 | -0.131 | 37.587 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 115 | ILE | 0 | -0.064 | 0.123 | 36.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 116 | GLN | 0 | 0.100 | -0.084 | 35.490 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 116 | GLN | 0 | -0.088 | 0.091 | 35.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 117 | GLN | 0 | 0.118 | -0.108 | 34.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 117 | GLN | 0 | -0.119 | 0.092 | 35.327 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 118 | ALA | 0 | 0.038 | -0.120 | 34.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 118 | ALA | 0 | -0.067 | 0.111 | 35.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 119 | PHE | 0 | 0.048 | -0.115 | 31.351 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 119 | PHE | 0 | -0.041 | 0.105 | 31.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 120 | ILE | 0 | 0.139 | -0.073 | 29.982 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 120 | ILE | 0 | -0.123 | 0.086 | 31.277 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 121 | ASN | 0 | 0.036 | -0.109 | 29.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 121 | ASN | 0 | -0.074 | 0.094 | 32.619 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 122 | VAL | 0 | 0.100 | -0.106 | 28.686 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 122 | VAL | 0 | -0.057 | 0.130 | 26.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 123 | ALA | 0 | 0.100 | -0.099 | 25.630 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 123 | ALA | 0 | -0.048 | 0.118 | 26.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 124 | LYS | 0 | 0.053 | -0.105 | 25.232 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 124 | LYS | 1 | 0.854 | 1.050 | 28.772 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 125 | LYS | 0 | 0.120 | -0.063 | 26.002 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 125 | LYS | 1 | 0.763 | 1.029 | 25.705 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 126 | HIS | 0 | 0.011 | -0.122 | 22.814 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 126 | HIS | 0 | -0.123 | 0.058 | 21.997 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 127 | PHE | 0 | -0.002 | -0.099 | 21.071 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 127 | PHE | 0 | -0.060 | 0.098 | 19.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 128 | GLY | 0 | 0.075 | -0.083 | 22.189 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 129 | GLU | 0 | 0.092 | -0.025 | 20.743 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 129 | GLU | -1 | -0.987 | -0.850 | 19.987 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 130 | PHE | 0 | -0.007 | -0.067 | 19.127 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 130 | PHE | 0 | -0.120 | 0.066 | 16.140 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 131 | PHE | 0 | 0.176 | -0.090 | 20.243 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 131 | PHE | 0 | -0.033 | 0.123 | 22.968 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 132 | ASN | 0 | 0.116 | -0.067 | 21.161 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 132 | ASN | 0 | -0.127 | 0.060 | 19.620 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 133 | LEU | 0 | 0.153 | -0.079 | 19.730 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 133 | LEU | 0 | -0.087 | 0.097 | 17.505 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 134 | ASN | 0 | 0.163 | -0.085 | 20.924 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 134 | ASN | 0 | -0.127 | 0.071 | 23.875 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 135 | GLN | 0 | 0.059 | -0.093 | 24.016 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 135 | GLN | 0 | -0.123 | 0.083 | 25.123 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 136 | THR | 0 | 0.023 | -0.092 | 23.986 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 136 | THR | 0 | -0.044 | 0.078 | 22.677 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 137 | VAL | 0 | 0.090 | -0.064 | 24.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 137 | VAL | 0 | -0.040 | 0.117 | 22.491 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 138 | GLN | 0 | 0.121 | -0.085 | 25.321 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 138 | GLN | 0 | -0.066 | 0.091 | 27.941 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 139 | SER | 0 | 0.016 | -0.071 | 28.342 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 139 | SER | 0 | -0.071 | 0.051 | 27.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 140 | THR | 0 | 0.024 | -0.096 | 27.429 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 140 | THR | 0 | -0.075 | 0.049 | 26.390 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 141 | ILE | 0 | 0.118 | -0.069 | 28.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 141 | ILE | 0 | -0.111 | 0.080 | 28.017 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 142 | GLU | 0 | 0.087 | -0.086 | 30.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 142 | GLU | -1 | -0.886 | -0.785 | 33.227 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 143 | ASP | 0 | 0.083 | -0.068 | 32.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 143 | ASP | -1 | -0.899 | -0.816 | 31.609 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 144 | ILE | 0 | 0.081 | -0.113 | 32.381 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 144 | ILE | 0 | -0.084 | 0.113 | 29.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 145 | LYS | 0 | 0.132 | -0.088 | 33.639 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 145 | LYS | 1 | 0.713 | 0.989 | 35.407 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 146 | VAL | 0 | 0.085 | -0.102 | 36.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 146 | VAL | 0 | -0.082 | 0.119 | 36.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 147 | LYS | 0 | 0.102 | -0.081 | 37.129 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 147 | LYS | 1 | 0.724 | 0.975 | 33.266 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 148 | HIS | 0 | 0.072 | -0.100 | 37.536 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 148 | HIS | 0 | -0.129 | 0.096 | 35.403 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 149 | THR | 0 | 0.018 | -0.111 | 39.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 149 | THR | 0 | -0.019 | 0.060 | 40.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 150 | ALA | 0 | 0.166 | -0.049 | 41.597 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 150 | ALA | 0 | -0.091 | 0.108 | 42.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 151 | LYS | 0 | -0.026 | -0.145 | 41.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 151 | LYS | 1 | 0.824 | 1.008 | 37.767 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 152 | ALA | 0 | 0.108 | -0.065 | 43.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 152 | ALA | 0 | -0.044 | 0.114 | 43.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 153 | GLU | 0 | 0.062 | -0.138 | 44.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 153 | GLU | -1 | -0.923 | -0.797 | 46.822 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 154 | ASN | 0 | 0.056 | -0.077 | 46.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 154 | ASN | 0 | -0.175 | 0.023 | 46.009 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 155 | MET | 0 | 0.102 | -0.110 | 47.176 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 155 | MET | 0 | -0.098 | 0.111 | 46.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 156 | ILE | 0 | 0.113 | -0.088 | 48.698 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 156 | ILE | 0 | -0.076 | 0.104 | 48.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 157 | GLN | 0 | 0.108 | -0.097 | 50.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 157 | GLN | 0 | -0.155 | 0.063 | 51.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 158 | LEU | 0 | 0.036 | -0.119 | 51.845 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 158 | LEU | 0 | -0.097 | 0.095 | 50.767 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 159 | GLN | 0 | 0.077 | -0.104 | 52.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 159 | GLN | 0 | -0.061 | 0.101 | 52.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 160 | PHE | 0 | 0.054 | -0.099 | 54.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 160 | PHE | 0 | -0.062 | 0.105 | 54.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 161 | ARG | 0 | 0.209 | -0.025 | 56.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 161 | ARG | 1 | 0.822 | 1.042 | 52.943 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 162 | MET | 0 | 0.087 | -0.119 | 57.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 162 | MET | 0 | -0.109 | 0.100 | 54.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 163 | GLU | 0 | 0.085 | -0.116 | 58.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 163 | GLU | -1 | -0.898 | -0.781 | 58.144 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 164 | GLN | 0 | 0.089 | -0.085 | 60.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 164 | GLN | 0 | -0.150 | 0.052 | 61.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 165 | MET | 0 | 0.038 | -0.101 | 61.944 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 165 | MET | 0 | -0.108 | 0.065 | 61.458 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 166 | VAL | 0 | 0.083 | -0.105 | 62.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 166 | VAL | 0 | -0.088 | 0.105 | 60.606 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 167 | PHE | 0 | 0.017 | -0.082 | 63.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 167 | PHE | 0 | -0.079 | 0.074 | 65.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 168 | LYS | 0 | -0.075 | -0.139 | 66.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 168 | LYS | 1 | 0.890 | 0.955 | 66.944 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 180 | SER | 0 | 0.108 | 0.063 | 82.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 180 | SER | 0 | -0.049 | 0.038 | 82.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 181 | VAL | 0 | -0.048 | -0.155 | 83.419 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 181 | VAL | 0 | -0.057 | 0.126 | 83.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 182 | SER | 0 | 0.047 | -0.062 | 81.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 182 | SER | 0 | -0.023 | 0.070 | 80.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 183 | SER | 0 | 0.051 | -0.076 | 81.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 183 | SER | 0 | -0.004 | 0.084 | 82.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 184 | PHE | 0 | 0.078 | -0.112 | 81.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 184 | PHE | 0 | -0.034 | 0.129 | 81.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 185 | THR | 0 | 0.184 | -0.014 | 80.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 185 | THR | 0 | -0.045 | 0.078 | 81.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 186 | GLU | 0 | 0.089 | -0.110 | 79.051 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 186 | GLU | -1 | -0.999 | -0.835 | 78.104 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 187 | ILE | 0 | 0.031 | -0.110 | 76.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 187 | ILE | 0 | -0.090 | 0.096 | 76.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 188 | GLY | 0 | 0.066 | -0.085 | 75.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 189 | ILE | 0 | 0.053 | 0.005 | 75.096 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 189 | ILE | 0 | -0.057 | 0.114 | 75.073 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 190 | HIS | 0 | 0.115 | -0.092 | 72.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 190 | HIS | 0 | -0.140 | 0.073 | 72.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 191 | LEU | 0 | 0.082 | -0.099 | 71.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 191 | LEU | 0 | -0.073 | 0.092 | 71.299 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 192 | ASN | 0 | 0.097 | -0.077 | 70.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 192 | ASN | 0 | -0.150 | 0.045 | 72.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 193 | ALA | 0 | 0.091 | -0.118 | 69.343 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 193 | ALA | 0 | -0.042 | 0.135 | 69.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 194 | TYR | 0 | 0.090 | -0.094 | 66.842 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 194 | TYR | 0 | -0.043 | 0.114 | 63.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 195 | PHE | 0 | 0.090 | -0.079 | 65.468 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 195 | PHE | 0 | -0.064 | 0.091 | 66.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 196 | LEU | 0 | 0.138 | -0.060 | 64.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 196 | LEU | 0 | -0.130 | 0.085 | 65.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 197 | GLU | 0 | 0.048 | -0.168 | 62.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 197 | GLU | -1 | -1.003 | -0.822 | 63.026 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 198 | THR | 0 | -0.002 | -0.119 | 61.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 198 | THR | 0 | -0.040 | 0.081 | 61.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 199 | SER | 0 | 0.043 | -0.084 | 59.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 199 | SER | 0 | -0.051 | 0.070 | 61.622 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 200 | LYS | 0 | 0.095 | -0.098 | 58.958 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 200 | LYS | 1 | 0.832 | 1.047 | 59.496 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 201 | ARG | 0 | 0.089 | -0.057 | 56.872 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 201 | ARG | 1 | 0.727 | 0.987 | 56.360 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 202 | LEU | 0 | 0.114 | -0.093 | 55.282 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 202 | LEU | 0 | -0.059 | 0.106 | 56.047 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 203 | ALA | 0 | 0.106 | -0.113 | 54.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 203 | ALA | 0 | -0.078 | 0.102 | 55.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 204 | ASN | 0 | 0.024 | -0.086 | 51.866 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 204 | ASN | 0 | -0.119 | 0.051 | 51.842 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 205 | GLN | 0 | 0.142 | -0.076 | 50.513 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 205 | GLN | 0 | -0.133 | 0.086 | 51.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 206 | ILE | 0 | -0.008 | -0.115 | 50.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 206 | ILE | 0 | -0.050 | 0.103 | 50.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 207 | PRO | 0 | 0.078 | -0.101 | 47.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 208 | PHE | 0 | 0.043 | 0.022 | 46.230 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 208 | PHE | 0 | -0.044 | 0.094 | 47.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 209 | ILE | 0 | 0.125 | -0.083 | 44.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 209 | ILE | 0 | -0.117 | 0.105 | 46.250 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 210 | ILE | 0 | 0.114 | -0.077 | 44.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 210 | ILE | 0 | -0.084 | 0.096 | 43.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 211 | GLN | 0 | 0.052 | -0.120 | 41.858 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 211 | GLN | 0 | -0.086 | 0.078 | 42.194 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 212 | TYR | 0 | 0.096 | -0.067 | 40.320 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 212 | TYR | 0 | -0.127 | 0.066 | 39.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 213 | PHE | 0 | 0.031 | -0.130 | 39.381 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 213 | PHE | 0 | -0.077 | 0.103 | 40.444 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 214 | MET | 0 | 0.171 | -0.088 | 38.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 214 | MET | 0 | -0.093 | 0.116 | 38.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 215 | LEU | 0 | 0.097 | -0.076 | 36.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 215 | LEU | 0 | -0.134 | 0.092 | 36.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 216 | ARG | 0 | 0.121 | -0.079 | 35.479 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 216 | ARG | 1 | 0.657 | 0.898 | 32.694 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 217 | GLU | 0 | 0.107 | -0.123 | 34.666 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 217 | GLU | -1 | -0.881 | -0.765 | 36.632 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 218 | ASN | 0 | 0.106 | -0.074 | 34.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 218 | ASN | 0 | -0.160 | 0.057 | 34.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 219 | GLY | 0 | 0.028 | -0.101 | 31.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 220 | ASP | 0 | 0.092 | 0.009 | 29.936 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 220 | ASP | -1 | -0.895 | -0.782 | 31.826 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 221 | SER | 0 | -0.060 | -0.124 | 29.320 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 221 | SER | 0 | -0.031 | 0.063 | 31.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 222 | LEU | 0 | 0.151 | -0.077 | 28.443 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 222 | LEU | 0 | -0.092 | 0.109 | 27.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 223 | GLN | 0 | 0.103 | -0.114 | 25.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 223 | GLN | 0 | -0.116 | 0.094 | 25.968 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 224 | LYS | 0 | 0.068 | -0.099 | 24.353 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 224 | LYS | 1 | 0.878 | 1.062 | 27.202 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 225 | ALA | 0 | 0.071 | -0.085 | 24.390 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 225 | ALA | 0 | -0.036 | 0.111 | 25.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 226 | MET | 0 | 0.015 | -0.133 | 22.051 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 226 | MET | 0 | -0.086 | 0.102 | 20.922 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 227 | MET | 0 | 0.144 | -0.081 | 20.112 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 227 | MET | 0 | -0.105 | 0.095 | 19.207 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 228 | GLN | 0 | 0.067 | -0.119 | 19.637 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 228 | GLN | 0 | -0.110 | 0.105 | 22.018 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 229 | ILE | 0 | 0.092 | -0.081 | 19.300 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 229 | ILE | 0 | -0.093 | 0.084 | 17.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 230 | LEU | 0 | 0.025 | -0.124 | 15.386 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 230 | LEU | 0 | -0.056 | 0.121 | 14.286 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 231 | GLN | 0 | -0.004 | -0.089 | 14.812 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 231 | GLN | 0 | -0.069 | 0.105 | 17.976 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 232 | GLU | 0 | 0.124 | -0.094 | 15.808 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 232 | GLU | -1 | -0.987 | -0.849 | 17.942 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 233 | LYS | 0 | 0.164 | -0.088 | 12.277 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 233 | LYS | 1 | 0.773 | 1.043 | 11.239 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 234 | ASN | 0 | 0.006 | -0.084 | 12.255 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 234 | ASN | 0 | -0.044 | 0.068 | 14.670 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 235 | ARG | 0 | 0.060 | -0.127 | 13.888 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 235 | ARG | 1 | 0.884 | 1.086 | 16.764 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 236 | TYR | 0 | 0.063 | -0.117 | 11.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 236 | TYR | 0 | -0.095 | 0.071 | 9.707 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 237 | SER | 0 | 0.054 | -0.046 | 12.036 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 237 | SER | 0 | -0.033 | 0.059 | 11.212 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 238 | TRP | 0 | 0.118 | -0.048 | 12.703 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 238 | TRP | 0 | -0.102 | 0.078 | 17.096 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 239 | LEU | 0 | -0.110 | -0.138 | 15.178 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 239 | LEU | 0 | 0.036 | 0.040 | 15.306 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |