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: 2LV7R
Calculation Name: 3KDG-B-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3KDG
Chain ID: B
UniProt ID: P49850
Base Structure: X-ray
Registration Date: 2025-07-10
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 364 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2058765.32237 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1979872.302203 |
| FMO2-HF: Total energy | -78893.020167 |
| FMO2-MP2: Total energy | -79118.974051 |
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:435:ARG)
Summations of interaction energy for
fragment #1(B:435:ARG)
| 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. |
| 0.866 | 3.499 | 0.035 | -1.278 | -1.388 | 0.005 |
Interaction energy analysis for fragmet #1(B:435:ARG)
| 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 | 436 | VAL | 0 | -0.034 | 0.154 | 4.288 | -0.139 | 0.269 | 0.002 | -0.172 | -0.238 | 0.000 |
| 5 | B | 437 | PRO | 0 | 0.045 | -0.077 | 3.806 | -1.262 | -0.022 | -0.009 | -0.630 | -0.601 | 0.002 |
| 6 | B | 438 | ILE | 0 | 0.144 | 0.002 | 6.495 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 438 | ILE | 0 | -0.042 | 0.123 | 9.552 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 439 | MET | 0 | 0.012 | -0.113 | 9.304 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 439 | MET | 0 | -0.045 | 0.125 | 8.047 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 440 | TYR | 0 | 0.077 | -0.123 | 11.092 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 440 | TYR | 0 | -0.124 | 0.093 | 13.702 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 441 | PRO | 0 | 0.004 | -0.099 | 14.848 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 442 | ILE | 0 | 0.055 | -0.017 | 17.196 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 442 | ILE | 0 | -0.120 | 0.096 | 17.663 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 443 | GLY | 0 | -0.019 | -0.120 | 19.677 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 444 | GLN | 0 | 0.062 | 0.022 | 20.017 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 444 | GLN | 0 | -0.022 | 0.116 | 21.759 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 445 | MET | 0 | 0.074 | -0.120 | 22.056 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 445 | MET | 0 | -0.092 | 0.113 | 22.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 446 | HIS | 0 | 0.006 | -0.116 | 23.738 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 446 | HIS | 0 | -0.057 | 0.101 | 25.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 447 | GLY | 0 | 0.090 | -0.068 | 25.082 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 448 | THR | 0 | -0.006 | 0.008 | 22.603 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 448 | THR | 0 | -0.048 | 0.050 | 21.626 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 449 | TYR | 0 | 0.064 | -0.088 | 19.031 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 449 | TYR | 0 | -0.073 | 0.086 | 18.661 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 450 | ILE | 0 | 0.119 | -0.102 | 17.125 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 450 | ILE | 0 | -0.081 | 0.119 | 15.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 451 | LEU | 0 | 0.076 | -0.111 | 16.483 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 451 | LEU | 0 | -0.098 | 0.112 | 18.067 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 452 | ALA | 0 | 0.124 | -0.099 | 14.170 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 452 | ALA | 0 | -0.043 | 0.122 | 13.302 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 453 | GLN | 0 | 0.052 | -0.109 | 13.935 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 453 | GLN | 0 | -0.035 | 0.115 | 15.759 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 454 | ASN | 0 | 0.090 | -0.048 | 11.499 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 454 | ASN | 0 | -0.056 | 0.065 | 8.524 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 455 | GLU | 0 | 0.172 | -0.128 | 12.642 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 455 | GLU | -1 | -1.032 | -0.823 | 12.220 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 456 | ASN | 0 | 0.031 | -0.112 | 9.962 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 456 | ASN | 0 | -0.142 | 0.075 | 7.625 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 457 | GLY | 0 | 0.008 | -0.083 | 11.490 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 458 | LEU | 0 | 0.148 | 0.015 | 13.560 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 458 | LEU | 0 | -0.126 | 0.080 | 15.734 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 459 | TYR | 0 | 0.009 | -0.124 | 11.813 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 459 | TYR | 0 | -0.065 | 0.088 | 7.598 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 460 | ILE | 0 | 0.092 | -0.077 | 12.831 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 460 | ILE | 0 | -0.101 | 0.077 | 15.726 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 461 | ILE | 0 | 0.098 | -0.089 | 13.861 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 461 | ILE | 0 | -0.080 | 0.103 | 11.611 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 462 | ASP | 0 | 0.115 | -0.100 | 14.554 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 462 | ASP | -1 | -0.917 | -0.815 | 16.228 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 463 | GLN | 0 | 0.074 | -0.104 | 15.998 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 463 | GLN | 0 | -0.098 | 0.065 | 18.550 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 464 | HIS | 0 | 0.138 | -0.045 | 17.535 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 464 | HIS | 0 | -0.120 | 0.075 | 20.144 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 465 | ALA | 0 | 0.120 | -0.088 | 15.883 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 465 | ALA | 0 | -0.077 | 0.095 | 15.260 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 466 | ALA | 0 | 0.119 | -0.094 | 12.966 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 466 | ALA | 0 | -0.069 | 0.096 | 13.382 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 467 | GLN | 0 | 0.004 | -0.116 | 13.901 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 467 | GLN | 0 | -0.088 | 0.084 | 17.499 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 468 | GLU | 0 | 0.087 | -0.130 | 16.630 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 468 | GLU | -1 | -0.955 | -0.818 | 16.818 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 469 | ARG | 0 | 0.084 | -0.098 | 11.957 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 469 | ARG | 1 | 0.743 | 1.009 | 9.536 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 470 | ILE | 0 | 0.101 | -0.093 | 12.981 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 470 | ILE | 0 | -0.096 | 0.102 | 12.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 471 | LYS | 0 | 0.051 | -0.114 | 13.876 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 471 | LYS | 1 | 0.778 | 1.043 | 18.059 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 472 | TYR | 0 | 0.140 | -0.066 | 15.304 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 472 | TYR | 0 | -0.145 | 0.016 | 13.136 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 473 | GLU | 0 | 0.002 | -0.133 | 12.825 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 473 | GLU | -1 | -0.888 | -0.788 | 10.567 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 474 | TYR | 0 | 0.117 | -0.063 | 13.932 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 474 | TYR | 0 | -0.124 | 0.072 | 17.424 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 475 | PHE | 0 | 0.071 | -0.110 | 17.291 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 475 | PHE | 0 | -0.099 | 0.094 | 19.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 476 | ARG | 0 | 0.165 | -0.096 | 16.542 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 476 | ARG | 1 | 0.803 | 1.058 | 15.619 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 477 | GLU | 0 | 0.071 | -0.123 | 17.552 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 477 | GLU | -1 | -0.991 | -0.843 | 17.130 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 478 | LYS | 0 | 0.012 | -0.113 | 18.642 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 478 | LYS | 1 | 0.782 | 1.017 | 20.996 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 479 | VAL | 0 | 0.034 | -0.102 | 21.632 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 479 | VAL | 0 | -0.078 | 0.092 | 20.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 480 | GLY | 0 | -0.098 | -0.148 | 21.610 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 481 | GLU | 0 | 0.057 | -0.041 | 22.569 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 481 | GLU | -1 | -0.900 | -0.768 | 23.491 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 482 | VAL | 0 | 0.043 | -0.104 | 25.283 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 482 | VAL | 0 | -0.112 | 0.081 | 27.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 483 | GLU | 0 | 0.051 | -0.143 | 28.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 483 | GLU | -1 | -1.057 | -0.843 | 31.105 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 484 | PRO | 0 | 0.028 | -0.091 | 27.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 485 | GLU | 0 | 0.132 | -0.020 | 29.222 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 485 | GLU | -1 | -1.038 | -0.842 | 29.924 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 486 | VAL | 0 | 0.005 | -0.133 | 30.974 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 486 | VAL | 0 | -0.065 | 0.114 | 32.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 487 | GLN | 0 | 0.105 | -0.110 | 33.687 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 487 | GLN | 0 | -0.138 | 0.097 | 33.633 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 488 | GLU | 0 | 0.116 | -0.131 | 35.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 488 | GLU | -1 | -1.014 | -0.847 | 40.381 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 489 | MET | 0 | -0.012 | -0.143 | 38.470 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 489 | MET | 0 | -0.094 | 0.107 | 36.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 490 | ILE | 0 | 0.116 | -0.074 | 39.296 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 490 | ILE | 0 | -0.097 | 0.085 | 40.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 491 | VAL | 0 | 0.018 | -0.130 | 40.792 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 491 | VAL | 0 | -0.097 | 0.104 | 41.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 492 | PRO | 0 | 0.026 | -0.094 | 40.813 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 493 | LEU | 0 | 0.040 | -0.017 | 39.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 493 | LEU | 0 | -0.024 | 0.140 | 36.940 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 494 | THR | 0 | 0.018 | -0.097 | 41.377 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 494 | THR | 0 | -0.022 | 0.069 | 44.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 495 | PHE | 0 | 0.008 | -0.099 | 40.926 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 495 | PHE | 0 | -0.054 | 0.105 | 37.046 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 496 | HIS | 0 | 0.081 | -0.102 | 42.298 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 496 | HIS | 0 | -0.125 | 0.062 | 45.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 497 | TYR | 0 | 0.081 | -0.091 | 42.557 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 497 | TYR | 0 | -0.044 | 0.121 | 38.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 498 | SER | 0 | 0.048 | -0.076 | 43.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 498 | SER | 0 | -0.038 | 0.069 | 43.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 499 | THR | 0 | 0.063 | -0.048 | 44.666 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 499 | THR | 0 | -0.014 | 0.042 | 47.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 500 | ASN | 0 | 0.089 | -0.056 | 44.350 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 500 | ASN | 0 | -0.096 | 0.054 | 43.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 501 | GLU | 0 | 0.096 | -0.102 | 40.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 501 | GLU | -1 | -0.891 | -0.806 | 39.975 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 502 | ALA | 0 | 0.174 | -0.096 | 40.318 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 502 | ALA | 0 | -0.074 | 0.130 | 43.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 503 | LEU | 0 | 0.009 | -0.110 | 41.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 503 | LEU | 0 | -0.131 | 0.077 | 43.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 504 | ILE | 0 | 0.106 | -0.093 | 38.439 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 504 | ILE | 0 | -0.068 | 0.110 | 36.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 505 | ILE | 0 | 0.060 | -0.074 | 37.226 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 505 | ILE | 0 | -0.056 | 0.099 | 37.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 506 | GLU | 0 | 0.069 | -0.127 | 37.789 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 506 | GLU | -1 | -0.934 | -0.819 | 41.826 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 507 | GLN | 0 | 0.074 | -0.092 | 38.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 507 | GLN | 0 | -0.142 | 0.062 | 36.038 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 508 | HIS | 0 | 0.002 | -0.083 | 34.432 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 508 | HIS | 0 | -0.128 | 0.053 | 32.425 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 509 | LYS | 0 | 0.174 | -0.098 | 34.223 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 509 | LYS | 1 | 0.782 | 1.068 | 37.726 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 510 | GLN | 0 | 0.089 | -0.089 | 33.981 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 510 | GLN | 0 | -0.076 | 0.093 | 33.363 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 511 | GLU | 0 | 0.081 | -0.115 | 30.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 511 | GLU | -1 | -0.931 | -0.829 | 29.953 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 512 | LEU | 0 | 0.088 | -0.080 | 29.755 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 512 | LEU | 0 | -0.091 | 0.101 | 31.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 513 | GLU | 0 | 0.103 | -0.126 | 31.152 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 513 | GLU | -1 | -1.005 | -0.834 | 33.457 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 514 | SER | 0 | -0.051 | -0.091 | 28.669 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 514 | SER | 0 | -0.101 | 0.016 | 27.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 515 | VAL | 0 | -0.027 | -0.120 | 26.639 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 515 | VAL | 0 | -0.071 | 0.105 | 25.400 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 516 | GLY | 0 | -0.004 | -0.123 | 27.535 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 517 | VAL | 0 | 0.065 | -0.018 | 30.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 517 | VAL | 0 | -0.107 | 0.098 | 30.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 518 | PHE | 0 | 0.082 | -0.095 | 32.850 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 518 | PHE | 0 | -0.074 | 0.109 | 32.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 519 | LEU | 0 | 0.154 | -0.100 | 36.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 519 | LEU | 0 | -0.126 | 0.088 | 36.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 520 | GLU | 0 | 0.066 | -0.152 | 38.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 520 | GLU | -1 | -0.937 | -0.768 | 41.029 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 521 | SER | 0 | 0.124 | -0.058 | 42.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 521 | SER | 0 | -0.053 | 0.067 | 44.454 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 522 | PHE | 0 | 0.005 | -0.123 | 45.054 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 522 | PHE | 0 | -0.157 | 0.109 | 45.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 523 | GLY | 0 | 0.044 | -0.095 | 48.292 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 524 | SER | 0 | 0.063 | 0.032 | 48.358 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 524 | SER | 0 | -0.099 | 0.047 | 50.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 525 | ASN | 0 | 0.135 | -0.062 | 45.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 525 | ASN | 0 | -0.117 | 0.063 | 46.046 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 526 | SER | 0 | 0.029 | -0.078 | 45.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 526 | SER | 0 | -0.013 | 0.077 | 46.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 527 | TYR | 0 | 0.088 | -0.115 | 42.063 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 527 | TYR | 0 | -0.106 | 0.060 | 41.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 528 | ILE | 0 | 0.034 | -0.096 | 42.536 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 528 | ILE | 0 | -0.053 | 0.110 | 43.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 529 | VAL | 0 | 0.101 | -0.109 | 38.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 529 | VAL | 0 | -0.044 | 0.134 | 36.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 530 | ARG | 0 | 0.092 | -0.102 | 39.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 530 | ARG | 1 | 0.829 | 1.042 | 41.470 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 531 | CYS | 0 | 0.055 | -0.126 | 37.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 531 | CYS | 0 | -0.096 | 0.120 | 36.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 532 | HIS | 0 | 0.110 | -0.057 | 33.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 532 | HIS | 1 | 0.799 | 1.001 | 31.847 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 533 | PRO | 0 | 0.069 | -0.056 | 28.642 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 534 | ALA | 0 | 0.105 | -0.002 | 30.595 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 534 | ALA | 0 | -0.032 | 0.136 | 30.309 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 535 | TRP | 0 | -0.013 | -0.098 | 26.066 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 535 | TRP | 0 | -0.044 | 0.087 | 24.996 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 536 | PHE | 0 | 0.065 | -0.135 | 25.934 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 536 | PHE | 0 | -0.064 | 0.116 | 27.419 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 537 | PRO | 0 | -0.017 | -0.101 | 25.020 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 538 | LYS | 0 | 0.210 | 0.060 | 27.554 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 538 | LYS | 1 | 0.797 | 1.026 | 30.623 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 539 | GLY | 0 | -0.123 | -0.156 | 30.878 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 540 | GLU | 0 | 0.100 | 0.045 | 30.475 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 540 | GLU | -1 | -0.932 | -0.835 | 28.702 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 541 | GLU | 0 | 0.076 | -0.131 | 31.109 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 541 | GLU | -1 | -0.918 | -0.824 | 31.483 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 542 | ALA | 0 | 0.127 | -0.099 | 32.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 542 | ALA | 0 | -0.078 | 0.099 | 36.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 543 | GLU | 0 | 0.042 | -0.139 | 32.727 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 543 | GLU | -1 | -0.917 | -0.814 | 31.870 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 544 | LEU | 0 | 0.133 | -0.076 | 29.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 544 | LEU | 0 | -0.116 | 0.100 | 26.443 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 545 | ILE | 0 | 0.083 | -0.110 | 30.139 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 545 | ILE | 0 | -0.090 | 0.090 | 32.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 546 | GLU | 0 | 0.091 | -0.122 | 32.389 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 546 | GLU | -1 | -1.041 | -0.838 | 34.396 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 547 | GLU | 0 | 0.079 | -0.144 | 30.019 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 547 | GLU | -1 | -0.947 | -0.797 | 27.486 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 548 | ILE | 0 | 0.058 | -0.112 | 28.909 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 548 | ILE | 0 | -0.081 | 0.091 | 27.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 549 | ILE | 0 | 0.076 | -0.104 | 29.811 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 549 | ILE | 0 | -0.076 | 0.104 | 33.685 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 550 | GLN | 0 | 0.065 | -0.120 | 32.967 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 550 | GLN | 0 | -0.070 | 0.122 | 32.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 551 | GLN | 0 | 0.101 | -0.099 | 28.869 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 551 | GLN | 0 | -0.098 | 0.098 | 26.981 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 552 | VAL | 0 | 0.044 | -0.132 | 30.246 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 552 | VAL | 0 | -0.066 | 0.115 | 30.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 553 | LEU | 0 | 0.012 | -0.150 | 32.099 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 553 | LEU | 0 | -0.109 | 0.118 | 35.432 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 554 | ASP | 0 | 0.076 | -0.150 | 32.638 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 554 | ASP | -1 | -0.994 | -0.809 | 31.741 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 555 | SER | 0 | -0.061 | -0.115 | 30.617 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 555 | SER | 0 | -0.004 | 0.088 | 29.432 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 556 | LYS | 0 | 0.037 | -0.064 | 31.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 556 | LYS | 1 | 0.821 | 1.033 | 35.335 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 557 | ASN | 0 | 0.139 | -0.074 | 33.127 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 557 | ASN | 0 | -0.205 | 0.032 | 33.197 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 558 | ILE | 0 | 0.078 | -0.083 | 29.330 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 558 | ILE | 0 | -0.078 | 0.089 | 26.235 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 559 | ASP | 0 | 0.110 | -0.052 | 27.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 559 | ASP | -1 | -0.946 | -0.874 | 26.040 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 560 | ILE | 0 | 0.156 | -0.084 | 26.812 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 560 | ILE | 0 | -0.082 | 0.100 | 25.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 561 | LYS | 0 | 0.048 | -0.083 | 22.791 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 561 | LYS | 1 | 0.875 | 1.055 | 17.751 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 562 | LYS | 0 | 0.073 | -0.112 | 21.900 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 562 | LYS | 1 | 0.858 | 1.069 | 23.025 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 563 | LEU | 0 | 0.131 | -0.095 | 23.110 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 563 | LEU | 0 | -0.087 | 0.124 | 26.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 564 | ARG | 0 | 0.139 | -0.071 | 22.543 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 564 | ARG | 1 | 0.782 | 1.021 | 21.640 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 565 | GLU | 0 | 0.071 | -0.089 | 19.240 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 565 | GLU | -1 | -0.957 | -0.803 | 16.778 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 566 | GLU | 0 | 0.062 | -0.110 | 20.056 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 566 | GLU | -1 | -0.952 | -0.846 | 22.148 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 567 | ALA | 0 | 0.125 | -0.093 | 22.460 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 567 | ALA | 0 | -0.030 | 0.113 | 24.072 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 568 | ALA | 0 | 0.099 | -0.100 | 19.603 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 568 | ALA | 0 | -0.049 | 0.119 | 18.874 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 569 | ILE | 0 | 0.087 | -0.125 | 18.962 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 569 | ILE | 0 | -0.106 | 0.109 | 17.783 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 570 | MET | 0 | 0.048 | -0.109 | 19.882 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 570 | MET | 0 | -0.082 | 0.123 | 24.230 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 571 | MET | 0 | 0.064 | -0.120 | 22.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 571 | MET | 0 | -0.091 | 0.117 | 22.098 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 572 | SER | 0 | -0.065 | -0.098 | 18.793 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 572 | SER | 0 | -0.019 | 0.072 | 18.072 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 573 | CYS | 0 | 0.034 | -0.115 | 20.198 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 573 | CYS | 0 | -0.109 | 0.110 | 20.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 574 | LYS | 0 | 0.033 | -0.098 | 22.205 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 574 | LYS | 1 | 0.761 | 1.026 | 25.267 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 575 | GLY | 0 | 0.026 | -0.101 | 23.852 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 576 | SER | 0 | -0.027 | -0.011 | 26.147 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 576 | SER | 0 | -0.019 | 0.085 | 29.211 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 577 | ILE | 0 | 0.059 | -0.113 | 23.654 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 577 | ILE | 0 | -0.054 | 0.126 | 21.796 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 578 | LYS | 0 | 0.033 | -0.115 | 24.981 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 578 | LYS | 1 | 0.869 | 1.078 | 27.113 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 579 | ALA | 0 | 0.178 | -0.096 | 25.551 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 579 | ALA | 0 | -0.051 | 0.124 | 24.726 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 580 | ASN | 0 | -0.043 | -0.092 | 26.891 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 580 | ASN | 0 | -0.079 | 0.066 | 30.096 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 581 | ARG | 0 | 0.112 | -0.103 | 28.467 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 581 | ARG | 1 | 0.732 | 0.977 | 25.700 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 582 | HIS | 0 | 0.138 | -0.080 | 26.065 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 582 | HIS | 0 | -0.098 | 0.097 | 26.244 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 583 | LEU | 0 | 0.049 | -0.137 | 22.419 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 583 | LEU | 0 | -0.035 | 0.144 | 19.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 584 | ARG | 0 | 0.090 | -0.088 | 23.922 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 584 | ARG | 1 | 0.840 | 1.056 | 24.906 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 585 | ASN | 0 | 0.138 | -0.064 | 22.041 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 585 | ASN | 0 | -0.119 | 0.061 | 22.634 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 586 | ASP | 0 | 0.044 | -0.115 | 20.538 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 586 | ASP | -1 | -0.858 | -0.815 | 22.236 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 587 | GLU | 0 | 0.100 | -0.104 | 19.747 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 587 | GLU | -1 | -0.925 | -0.792 | 21.255 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 588 | ILE | 0 | 0.127 | -0.074 | 18.115 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 588 | ILE | 0 | -0.110 | 0.087 | 17.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 589 | LYS | 0 | 0.051 | -0.083 | 15.949 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 589 | LYS | 1 | 0.846 | 1.035 | 16.314 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 590 | ALA | 0 | 0.128 | -0.076 | 14.775 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 590 | ALA | 0 | -0.050 | 0.118 | 17.453 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 591 | LEU | 0 | 0.150 | -0.066 | 14.430 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 591 | LEU | 0 | -0.145 | 0.083 | 13.469 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 592 | LEU | 0 | 0.059 | -0.103 | 11.770 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 592 | LEU | 0 | -0.130 | 0.063 | 11.889 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 593 | ASP | 0 | 0.044 | -0.118 | 10.051 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 593 | ASP | -1 | -1.011 | -0.865 | 11.578 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 594 | ASP | 0 | 0.191 | -0.081 | 9.915 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 594 | ASP | -1 | -1.014 | -0.853 | 13.134 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 595 | LEU | 0 | 0.083 | -0.094 | 9.884 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 595 | LEU | 0 | -0.105 | 0.098 | 8.695 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 596 | ARG | 0 | 0.077 | -0.103 | 6.010 | 0.699 | 0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 596 | ARG | 1 | 0.755 | 1.019 | 5.234 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 597 | SER | 0 | -0.079 | -0.101 | 5.323 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 597 | SER | 0 | -0.064 | 0.045 | 9.200 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 598 | THR | 0 | 0.013 | -0.090 | 7.312 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 598 | THR | 0 | -0.060 | 0.026 | 7.713 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 599 | SER | 0 | 0.043 | -0.090 | 5.877 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 599 | SER | 0 | -0.075 | 0.077 | 7.760 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 600 | ASP | 0 | 0.011 | -0.146 | 4.902 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 600 | ASP | -1 | -0.946 | -0.818 | 6.017 | 2.468 | 2.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 601 | PRO | 0 | -0.006 | -0.108 | 3.627 | -0.484 | -0.058 | 0.021 | -0.192 | -0.254 | 0.001 |
| 320 | B | 602 | PHE | 0 | 0.086 | 0.001 | 6.092 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 602 | PHE | 0 | -0.085 | 0.085 | 3.469 | -1.019 | -0.460 | 0.021 | -0.284 | -0.295 | 0.002 |
| 322 | B | 603 | THR | 0 | 0.055 | -0.062 | 7.793 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 603 | THR | 0 | -0.018 | 0.096 | 9.214 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 604 | CYS | 0 | 0.031 | -0.058 | 10.325 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 604 | CYS | 0 | -0.150 | 0.096 | 14.101 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 605 | PRO | 0 | 0.139 | -0.060 | 13.035 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 606 | HIS | 0 | 0.115 | 0.009 | 14.796 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 606 | HIS | 0 | -0.139 | 0.034 | 18.011 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 607 | GLY | 0 | 0.027 | -0.107 | 14.202 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 608 | ARG | 0 | 0.025 | -0.028 | 15.114 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 608 | ARG | 1 | 0.902 | 1.066 | 16.576 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 609 | PRO | 0 | 0.013 | -0.092 | 12.529 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 610 | ILE | 0 | 0.114 | -0.016 | 11.642 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 610 | ILE | 0 | -0.129 | 0.139 | 10.047 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 611 | ILE | 0 | 0.063 | -0.128 | 10.152 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 611 | ILE | 0 | -0.087 | 0.097 | 7.595 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 612 | ILE | 0 | 0.082 | -0.093 | 11.548 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 612 | ILE | 0 | -0.125 | 0.105 | 13.977 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 613 | HIS | 0 | 0.085 | -0.104 | 10.175 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 613 | HIS | 0 | -0.146 | 0.062 | 8.849 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 614 | HIS | 0 | 0.091 | -0.049 | 11.683 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 614 | HIS | 0 | -0.123 | 0.055 | 15.776 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 615 | SER | 0 | 0.088 | -0.073 | 12.495 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 615 | SER | 0 | -0.016 | 0.088 | 11.744 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 616 | THR | 0 | 0.049 | -0.080 | 13.141 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 616 | THR | 0 | 0.012 | 0.083 | 14.768 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 617 | TYR | 0 | 0.161 | -0.031 | 15.102 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 617 | TYR | 0 | -0.095 | 0.079 | 15.287 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 618 | GLU | 0 | 0.040 | -0.163 | 15.663 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 618 | GLU | -1 | -0.937 | -0.805 | 13.988 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 619 | MET | 0 | 0.105 | -0.096 | 17.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 619 | MET | 0 | -0.112 | 0.097 | 16.766 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 620 | GLU | 0 | 0.058 | -0.142 | 19.147 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 620 | GLU | -1 | -0.986 | -0.825 | 20.317 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 621 | LYS | 0 | 0.073 | -0.120 | 20.554 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 621 | LYS | 1 | 0.873 | 1.087 | 20.225 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 622 | MET | 0 | 0.014 | -0.132 | 21.312 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 622 | MET | 0 | -0.074 | 0.112 | 18.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 623 | PHE | 0 | 0.012 | -0.088 | 22.970 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 623 | PHE | 0 | -0.130 | 0.082 | 21.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 624 | LYS | 0 | 0.052 | -0.105 | 25.082 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 624 | LYS | 1 | 0.850 | 1.052 | 27.119 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 625 | ARG | 0 | -0.060 | -0.149 | 25.223 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 625 | ARG | 1 | 1.009 | 1.031 | 24.511 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |