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: JQJM9
Calculation Name: 3MZK-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3MZK
Chain ID: B
UniProt ID: Q04491
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 391 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6092846.065982 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5937801.287743 |
| FMO2-HF: Total energy | -155044.778239 |
| FMO2-MP2: Total energy | -155499.642324 |
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:988:LEU)
Summations of interaction energy for
fragment #1(B:988:LEU)
| 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. |
| -7.201 | -3.404 | 0.113 | -1.427 | -2.484 | 0.004 |
Interaction energy analysis for fragmet #1(B:988:LEU)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | B | 990 | ARG | 1 | 0.900 | 0.939 | 3.239 | -5.118 | -2.598 | 0.015 | -1.136 | -1.401 | 0.004 |
| 4 | B | 991 | ARG | 1 | 0.979 | 1.007 | 3.108 | -0.736 | -0.016 | 0.078 | -0.178 | -0.620 | 0.000 |
| 5 | B | 992 | GLN | 0 | 0.032 | 0.026 | 4.999 | -0.499 | -0.517 | -0.001 | -0.003 | 0.023 | 0.000 |
| 6 | B | 993 | PHE | 0 | -0.010 | -0.020 | 3.338 | -0.601 | -0.026 | 0.021 | -0.110 | -0.486 | 0.000 |
| 7 | B | 994 | PRO | 0 | 0.007 | -0.009 | 8.893 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 995 | ILE | 0 | -0.035 | -0.003 | 11.524 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 996 | PHE | 0 | 0.012 | -0.007 | 14.269 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 997 | HIS | 0 | 0.004 | 0.014 | 15.807 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 998 | TRP | 0 | 0.094 | 0.039 | 19.859 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 999 | SER | 0 | -0.015 | -0.010 | 23.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 1000 | ALA | 0 | 0.049 | 0.016 | 26.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 1001 | ALA | 0 | -0.027 | 0.000 | 29.562 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 1002 | ASN | 0 | 0.007 | -0.005 | 30.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 1003 | LYS | 1 | 0.932 | 0.972 | 27.620 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 1004 | VAL | 0 | 0.016 | 0.009 | 22.083 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 1005 | VAL | 0 | -0.019 | -0.001 | 20.209 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 1006 | TYR | 0 | -0.003 | -0.010 | 18.390 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 1007 | ALA | 0 | 0.029 | 0.017 | 15.359 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 1008 | VAL | 0 | 0.022 | 0.001 | 14.573 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 1009 | PRO | 0 | -0.047 | -0.007 | 10.549 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 1010 | PRO | 0 | 0.051 | 0.044 | 13.284 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 1011 | ILE | 0 | -0.035 | -0.020 | 14.392 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 1024 | VAL | 0 | -0.011 | -0.016 | 16.484 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 1025 | GLN | 0 | 0.022 | -0.002 | 13.420 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 1026 | GLU | -1 | -0.823 | -0.889 | 16.438 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 1027 | ILE | 0 | -0.035 | -0.024 | 17.480 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 1028 | LYS | 1 | 0.817 | 0.903 | 19.954 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 1029 | VAL | 0 | 0.003 | -0.011 | 22.537 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 1030 | THR | 0 | -0.012 | -0.007 | 25.139 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 1031 | PRO | 0 | 0.009 | 0.003 | 27.615 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 1032 | ILE | 0 | 0.054 | 0.020 | 26.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 1033 | ASP | -1 | -0.807 | -0.887 | 28.551 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 1034 | GLN | 0 | -0.039 | -0.021 | 28.646 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 1035 | ILE | 0 | -0.060 | -0.019 | 23.158 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 1036 | ILE | 0 | 0.005 | -0.003 | 25.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 1037 | LYS | 1 | 0.813 | 0.894 | 28.542 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 1038 | PRO | 0 | 0.023 | 0.014 | 31.964 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 1039 | ASN | 0 | 0.030 | 0.014 | 34.422 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 1040 | ASP | -1 | -0.770 | -0.881 | 36.778 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 1041 | MET | 0 | 0.021 | 0.040 | 38.551 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 1042 | LEU | 0 | 0.035 | 0.011 | 35.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 1043 | LYS | 1 | 0.763 | 0.874 | 40.115 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 1044 | SER | 0 | -0.056 | -0.049 | 41.875 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 1045 | PHE | 0 | 0.021 | 0.034 | 43.605 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 1046 | PRO | 0 | -0.021 | -0.010 | 45.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 1047 | GLY | 0 | -0.059 | -0.025 | 46.111 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 1048 | PRO | 0 | -0.012 | -0.007 | 45.964 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 1049 | LEU | 0 | 0.022 | 0.037 | 47.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 1050 | GLY | 0 | 0.014 | 0.016 | 49.680 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 1051 | SER | 0 | -0.078 | -0.038 | 50.498 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 1052 | ALA | 0 | 0.033 | 0.000 | 52.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 1053 | LYS | 1 | 0.906 | 0.955 | 50.514 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 1054 | LEU | 0 | -0.022 | 0.019 | 51.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 1055 | LYS | 1 | 0.837 | 0.898 | 54.452 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 1056 | LYS | 1 | 0.957 | 0.989 | 55.562 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 1057 | LYS | 1 | 0.901 | 0.954 | 55.862 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 1058 | ASP | -1 | -0.823 | -0.906 | 52.923 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 1059 | LEU | 0 | 0.052 | 0.027 | 48.723 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 1060 | THR | 0 | -0.002 | -0.005 | 51.489 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 1061 | LYS | 1 | 0.985 | 0.999 | 53.191 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 1062 | TRP | 0 | -0.002 | 0.001 | 43.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 1063 | MET | 0 | -0.008 | 0.012 | 47.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 1064 | GLU | -1 | -0.864 | -0.932 | 49.336 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 1065 | THR | 0 | -0.061 | -0.045 | 48.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 1066 | THR | 0 | -0.024 | 0.001 | 43.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 1067 | ILE | 0 | -0.009 | -0.003 | 45.625 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 1068 | LYS | 1 | 0.851 | 0.921 | 47.306 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 1069 | SER | 0 | -0.029 | -0.032 | 45.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 1070 | ILE | 0 | 0.038 | 0.020 | 41.215 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 1071 | SER | 0 | -0.014 | -0.023 | 43.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 1072 | GLU | -1 | -0.896 | -0.926 | 45.371 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 1073 | ASN | 0 | -0.118 | -0.071 | 41.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 1074 | GLU | -1 | -0.813 | -0.869 | 38.112 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 1075 | SER | 0 | 0.013 | 0.013 | 41.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 1076 | SER | 0 | -0.139 | -0.089 | 39.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 1077 | THR | 0 | -0.027 | -0.027 | 39.527 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 1078 | ASP | -1 | -0.769 | -0.843 | 41.079 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 1079 | MET | 0 | -0.015 | 0.007 | 43.182 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 1080 | THR | 0 | -0.020 | -0.029 | 45.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 1081 | ILE | 0 | 0.012 | 0.005 | 41.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 1082 | TRP | 0 | 0.036 | 0.017 | 41.080 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 1083 | GLN | 0 | 0.058 | 0.017 | 46.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 1084 | LEU | 0 | 0.008 | 0.016 | 48.447 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 1085 | LEU | 0 | -0.027 | -0.009 | 45.499 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 1086 | GLU | -1 | -0.882 | -0.954 | 49.890 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 1087 | MET | 0 | -0.041 | -0.023 | 51.978 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 1088 | LYS | 1 | 0.861 | 0.920 | 52.109 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 1089 | LEU | 0 | -0.009 | 0.012 | 51.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 1090 | ASN | 0 | -0.040 | -0.044 | 54.577 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 1091 | ASP | -1 | -0.862 | -0.914 | 57.562 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 1092 | LYS | 1 | 0.831 | 0.908 | 58.719 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 1093 | VAL | 0 | -0.031 | -0.018 | 56.614 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 1094 | ASN | 0 | 0.052 | 0.016 | 59.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 1095 | TRP | 0 | 0.056 | 0.019 | 56.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 1096 | LYS | 1 | 0.865 | 0.932 | 58.901 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 1097 | ASN | 0 | -0.021 | -0.009 | 58.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 1098 | ILE | 0 | 0.014 | 0.005 | 53.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 1099 | SER | 0 | -0.051 | -0.033 | 54.518 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 1100 | LYS | 1 | 0.809 | 0.903 | 55.589 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 1101 | LEU | 0 | -0.050 | -0.008 | 50.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 1102 | LEU | 0 | -0.073 | -0.024 | 49.653 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 1103 | TYR | 0 | -0.024 | -0.063 | 51.225 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 1104 | ASN | 0 | 0.017 | -0.009 | 53.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 1105 | SER | 0 | 0.044 | 0.000 | 56.382 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 1106 | ASP | -1 | -0.837 | -0.906 | 59.551 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 1107 | GLU | -1 | -0.823 | -0.877 | 55.822 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 1108 | LEU | 0 | 0.014 | 0.000 | 58.810 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 1109 | LEU | 0 | -0.016 | 0.001 | 62.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 1110 | MET | 0 | 0.013 | 0.007 | 63.205 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 1111 | TYR | 0 | -0.038 | -0.005 | 63.299 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 1112 | LEU | 0 | -0.001 | -0.014 | 65.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 1113 | SER | 0 | -0.084 | -0.031 | 67.885 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 1114 | GLN | 0 | -0.055 | -0.017 | 65.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 1115 | PRO | 0 | -0.013 | -0.016 | 70.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 1116 | PHE | 0 | 0.047 | 0.027 | 70.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 1117 | PRO | 0 | -0.020 | -0.019 | 73.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 1118 | ASN | 0 | -0.052 | -0.018 | 76.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 1119 | GLY | 0 | -0.010 | -0.010 | 78.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 1120 | ASP | -1 | -0.920 | -0.955 | 80.143 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 1121 | MET | 0 | -0.044 | -0.026 | 74.975 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 1122 | ILE | 0 | -0.005 | 0.011 | 77.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 1123 | PRO | 0 | -0.006 | -0.019 | 78.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 1124 | ASN | 0 | 0.001 | 0.004 | 74.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 1125 | ALA | 0 | 0.020 | 0.014 | 74.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 1126 | TYR | 0 | -0.017 | -0.008 | 74.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 1127 | ARG | 1 | 0.954 | 0.973 | 77.645 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 1128 | LEU | 0 | -0.038 | -0.014 | 79.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 1129 | ASP | -1 | -0.751 | -0.852 | 82.279 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 1130 | ILE | 0 | 0.056 | 0.020 | 85.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 1131 | ASN | 0 | -0.045 | -0.038 | 88.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 1132 | CYS | 0 | -0.054 | -0.042 | 82.797 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 1133 | GLN | 0 | 0.018 | 0.011 | 84.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 1134 | MET | 0 | -0.008 | -0.004 | 85.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 1135 | ARG | 1 | 0.932 | 0.975 | 83.078 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 1136 | VAL | 0 | 0.024 | 0.014 | 80.675 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 1137 | LEU | 0 | -0.012 | 0.006 | 83.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 1138 | ALA | 0 | 0.046 | 0.019 | 85.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 1139 | PHE | 0 | -0.030 | -0.017 | 81.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 1140 | LEU | 0 | -0.013 | -0.005 | 79.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 1141 | GLN | 0 | -0.039 | -0.026 | 83.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 1142 | THR | 0 | -0.059 | -0.034 | 85.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 1143 | GLY | 0 | 0.008 | 0.013 | 81.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 1144 | ASN | 0 | 0.003 | 0.008 | 78.857 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 1145 | HIS | 0 | 0.066 | 0.005 | 76.023 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 1146 | ASP | -1 | -0.802 | -0.896 | 72.161 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 1147 | GLU | -1 | -0.848 | -0.887 | 75.129 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 1148 | ALA | 0 | -0.005 | -0.001 | 77.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 1149 | LEU | 0 | 0.009 | 0.010 | 70.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 1150 | ARG | 1 | 0.835 | 0.890 | 73.264 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 1151 | LEU | 0 | -0.050 | -0.016 | 74.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 1152 | ALA | 0 | 0.031 | 0.017 | 75.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 1153 | LEU | 0 | 0.040 | 0.014 | 70.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 1154 | SER | 0 | -0.099 | -0.048 | 73.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 1155 | LYS | 1 | 0.863 | 0.920 | 75.572 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 1156 | ARG | 1 | 0.864 | 0.922 | 69.519 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 1157 | ASP | -1 | -0.769 | -0.871 | 74.367 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 1158 | TYR | 0 | 0.019 | -0.039 | 69.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 1159 | ALA | 0 | 0.003 | 0.023 | 73.198 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 1160 | ILE | 0 | -0.008 | -0.021 | 75.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 1161 | ALA | 0 | 0.004 | 0.004 | 72.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 1162 | LEU | 0 | 0.004 | 0.010 | 69.055 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 1163 | LEU | 0 | -0.014 | -0.004 | 72.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 1164 | VAL | 0 | -0.003 | -0.001 | 75.492 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 1165 | GLY | 0 | 0.043 | 0.009 | 71.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 1166 | SER | 0 | -0.080 | -0.049 | 71.512 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 1167 | LEU | 0 | -0.052 | -0.020 | 72.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 1168 | MET | 0 | -0.075 | -0.012 | 71.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 1169 | GLY | 0 | 0.021 | 0.021 | 68.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 1170 | LYS | 1 | 0.930 | 0.947 | 60.800 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 1171 | ASP | -1 | -0.893 | -0.939 | 63.173 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 1172 | ARG | 1 | 0.879 | 0.905 | 64.584 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 1173 | TRP | 0 | 0.028 | 0.018 | 65.811 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 1174 | SER | 0 | -0.004 | -0.017 | 60.785 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 1175 | GLU | -1 | -0.850 | -0.905 | 63.538 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 1176 | VAL | 0 | 0.017 | 0.007 | 64.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 1177 | ILE | 0 | -0.001 | 0.001 | 63.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 1178 | GLN | 0 | -0.043 | -0.021 | 59.675 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 1179 | LYS | 1 | 0.832 | 0.900 | 63.030 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 1180 | TYR | 0 | -0.042 | -0.024 | 65.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 1181 | LEU | 0 | -0.066 | -0.027 | 61.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 1182 | TYR | 0 | -0.017 | -0.017 | 56.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 1183 | GLU | -1 | -0.846 | -0.888 | 63.088 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 1184 | GLY | 0 | -0.021 | 0.002 | 65.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 1185 | PHE | 0 | 0.007 | -0.011 | 66.473 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 1186 | THR | 0 | 0.016 | 0.017 | 61.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 1187 | ALA | 0 | -0.050 | -0.019 | 63.038 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 1188 | GLY | 0 | 0.016 | 0.025 | 62.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 1189 | PRO | 0 | -0.033 | -0.028 | 58.789 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 1190 | ASN | 0 | -0.030 | -0.011 | 56.215 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 1191 | ASP | -1 | -0.813 | -0.914 | 55.335 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 1192 | GLN | 0 | -0.042 | -0.035 | 57.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 1193 | LYS | 1 | 0.802 | 0.894 | 51.848 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 1194 | GLU | -1 | -0.760 | -0.883 | 52.951 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 1195 | LEU | 0 | -0.017 | 0.003 | 55.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 1196 | ALA | 0 | 0.021 | 0.020 | 59.235 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 1197 | HIS | 0 | -0.023 | -0.019 | 54.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 1198 | PHE | 0 | -0.016 | -0.009 | 56.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 1199 | LEU | 0 | -0.001 | -0.004 | 57.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 1200 | LEU | 0 | -0.002 | 0.009 | 57.420 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 1201 | LEU | 0 | -0.005 | 0.003 | 53.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 1202 | ILE | 0 | 0.017 | 0.004 | 57.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 1203 | PHE | 0 | -0.001 | -0.016 | 60.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 1204 | GLN | 0 | 0.019 | 0.021 | 59.078 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 1205 | VAL | 0 | -0.013 | -0.011 | 56.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 1206 | PHE | 0 | -0.026 | -0.016 | 59.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 1207 | VAL | 0 | -0.026 | -0.006 | 62.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 1208 | GLY | 0 | 0.019 | 0.015 | 60.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 1209 | ASN | 0 | -0.053 | -0.033 | 59.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 1210 | SER | 0 | 0.024 | 0.017 | 55.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 1211 | LYS | 1 | 0.786 | 0.861 | 51.737 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 1212 | MET | 0 | 0.013 | 0.024 | 53.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 1213 | ALA | 0 | 0.033 | 0.008 | 54.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 1214 | ILE | 0 | -0.010 | 0.017 | 49.484 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 1215 | LYS | 1 | 0.790 | 0.862 | 49.041 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 1216 | SER | 0 | -0.042 | -0.021 | 50.387 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 1217 | PHE | 0 | 0.057 | 0.036 | 48.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 1218 | TYR | 0 | -0.025 | -0.021 | 44.068 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 1219 | THR | 0 | -0.085 | -0.045 | 45.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 1220 | ASN | 0 | 0.032 | 0.018 | 48.273 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 1221 | ASN | 0 | 0.037 | 0.017 | 42.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 1222 | GLU | -1 | -0.816 | -0.889 | 45.722 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 1223 | THR | 0 | -0.006 | -0.012 | 48.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 1224 | SER | 0 | -0.001 | -0.009 | 44.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 1225 | GLN | 0 | -0.001 | -0.002 | 41.780 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 1226 | TRP | 0 | 0.093 | 0.045 | 45.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 1227 | ALA | 0 | 0.037 | 0.017 | 47.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 1228 | SER | 0 | -0.076 | -0.057 | 42.910 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 1229 | GLU | -1 | -0.913 | -0.941 | 44.296 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 1230 | ASN | 0 | -0.045 | -0.029 | 45.550 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 1231 | TRP | 0 | 0.043 | 0.016 | 44.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 1232 | LYS | 1 | 0.837 | 0.905 | 45.627 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 1233 | SER | 0 | 0.055 | 0.024 | 50.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 1234 | ILE | 0 | -0.005 | 0.002 | 50.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 1235 | VAL | 0 | 0.007 | -0.007 | 50.479 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 1236 | ALA | 0 | -0.001 | 0.012 | 53.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 1237 | ALA | 0 | 0.026 | 0.023 | 55.737 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 1238 | VAL | 0 | 0.001 | 0.012 | 56.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 1239 | LEU | 0 | -0.008 | -0.022 | 54.507 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 1240 | ILE | 0 | -0.042 | -0.020 | 58.735 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 1241 | ASN | 0 | -0.044 | -0.035 | 61.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 1242 | ILE | 0 | -0.030 | 0.005 | 59.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 1243 | PRO | 0 | -0.027 | -0.021 | 63.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 1244 | GLU | -1 | -0.792 | -0.876 | 65.400 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 1245 | ASN | 0 | -0.035 | -0.019 | 67.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 1246 | ASN | 0 | -0.034 | -0.015 | 68.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 1247 | GLU | -1 | -0.906 | -0.953 | 69.642 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 1248 | ASP | -1 | -0.928 | -0.955 | 66.415 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 1249 | PRO | 0 | -0.020 | -0.022 | 64.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 1250 | LEU | 0 | -0.035 | -0.024 | 59.268 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 1251 | LEU | 0 | -0.029 | 0.000 | 60.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 1252 | ILE | 0 | -0.002 | 0.005 | 55.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 1253 | PRO | 0 | 0.031 | 0.017 | 60.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 1254 | PRO | 0 | 0.035 | 0.008 | 59.750 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 1255 | VAL | 0 | 0.034 | 0.031 | 58.617 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 1256 | VAL | 0 | 0.028 | 0.007 | 57.105 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 1257 | LEU | 0 | 0.006 | 0.010 | 53.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 1258 | GLU | -1 | -0.931 | -0.975 | 53.911 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 1259 | PHE | 0 | 0.018 | -0.006 | 53.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 1260 | LEU | 0 | -0.009 | -0.004 | 51.517 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 1261 | ILE | 0 | 0.012 | 0.011 | 48.880 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 1262 | GLU | -1 | -0.733 | -0.859 | 48.255 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 1263 | PHE | 0 | -0.021 | -0.002 | 48.052 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 1264 | GLY | 0 | 0.067 | 0.038 | 45.671 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 1265 | ILE | 0 | -0.029 | -0.007 | 43.921 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 1266 | PHE | 0 | -0.008 | -0.006 | 43.105 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 1267 | LEU | 0 | 0.006 | -0.006 | 42.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 1268 | THR | 0 | -0.050 | -0.034 | 38.806 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 1269 | LYS | 1 | 0.786 | 0.874 | 38.481 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 1270 | LYS | 1 | 0.838 | 0.924 | 38.484 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 1271 | GLY | 0 | 0.020 | 0.019 | 36.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 1272 | LEU | 0 | -0.016 | 0.003 | 36.588 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 1273 | THR | 0 | 0.036 | -0.001 | 35.823 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 1274 | ALA | 0 | 0.041 | 0.039 | 38.759 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 1275 | ALA | 0 | 0.026 | 0.026 | 40.322 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 1276 | ALA | 0 | 0.003 | 0.003 | 41.851 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 1277 | SER | 0 | 0.001 | -0.015 | 40.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 1278 | THR | 0 | -0.039 | -0.027 | 43.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 1279 | LEU | 0 | -0.007 | -0.006 | 46.267 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 1280 | PHE | 0 | 0.019 | 0.012 | 43.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 1281 | ILE | 0 | 0.006 | 0.013 | 45.156 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 1282 | ILE | 0 | -0.056 | -0.032 | 49.078 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 1283 | GLY | 0 | -0.015 | -0.014 | 51.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 1284 | ASN | 0 | -0.022 | -0.003 | 51.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 1285 | VAL | 0 | 0.025 | 0.024 | 48.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 1286 | PRO | 0 | -0.005 | -0.010 | 48.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 1287 | LEU | 0 | 0.004 | 0.029 | 42.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 1288 | SER | 0 | -0.097 | -0.085 | 44.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 1289 | ASN | 0 | -0.022 | -0.034 | 41.098 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 1290 | GLU | -1 | -0.852 | -0.892 | 42.267 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 1291 | PRO | 0 | -0.006 | -0.012 | 43.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 1292 | VAL | 0 | -0.026 | -0.006 | 45.051 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 1293 | MET | 0 | -0.035 | -0.014 | 47.460 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 1294 | ALA | 0 | 0.017 | 0.010 | 48.101 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 1295 | ASP | -1 | -0.838 | -0.886 | 49.073 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 1296 | SER | 0 | -0.023 | -0.023 | 44.953 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 1297 | ASP | -1 | -0.802 | -0.879 | 39.689 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 1298 | VAL | 0 | -0.022 | -0.003 | 40.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 1299 | ILE | 0 | 0.017 | 0.024 | 39.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 1300 | PHE | 0 | -0.019 | -0.018 | 40.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 1301 | GLU | -1 | -0.910 | -0.955 | 36.010 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 1302 | SER | 0 | -0.026 | -0.032 | 37.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 1303 | ILE | 0 | -0.044 | -0.022 | 39.917 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 1304 | GLY | 0 | 0.032 | 0.024 | 37.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 1305 | ASN | 0 | 0.009 | 0.001 | 30.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 1306 | MET | 0 | 0.092 | 0.055 | 34.087 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 1307 | ASN | 0 | -0.064 | -0.032 | 29.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 1308 | THR | 0 | -0.043 | -0.012 | 32.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 1309 | PHE | 0 | 0.023 | -0.006 | 31.994 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 1310 | GLU | -1 | -0.830 | -0.927 | 35.939 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 1311 | SER | 0 | 0.017 | 0.022 | 36.791 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 1312 | ILE | 0 | -0.007 | 0.002 | 35.002 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 1313 | LEU | 0 | -0.044 | -0.020 | 39.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 1314 | TRP | 0 | 0.013 | -0.014 | 39.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 1315 | ASP | -1 | -0.712 | -0.835 | 40.230 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 1316 | GLU | -1 | -0.757 | -0.869 | 43.463 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 1317 | ILE | 0 | -0.014 | -0.022 | 45.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 1318 | TYR | 0 | -0.019 | -0.022 | 46.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 1319 | GLU | -1 | -0.808 | -0.902 | 46.977 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 1320 | TYR | 0 | -0.049 | -0.039 | 48.973 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 1321 | ILE | 0 | -0.009 | 0.008 | 50.444 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 1322 | PHE | 0 | 0.019 | 0.000 | 51.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 1323 | SER | 0 | -0.144 | -0.082 | 53.140 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 1324 | TYR | 0 | 0.019 | 0.013 | 54.862 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 1325 | ASP | -1 | -0.778 | -0.849 | 57.212 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 1326 | PRO | 0 | 0.025 | 0.007 | 58.065 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 1327 | LYS | 1 | 0.829 | 0.888 | 59.305 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 1328 | PHE | 0 | 0.011 | 0.024 | 49.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 1329 | LYS | 1 | 0.758 | 0.856 | 53.389 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 1330 | GLY | 0 | 0.017 | 0.024 | 49.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 1331 | PHE | 0 | 0.033 | 0.021 | 45.356 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 1332 | SER | 0 | -0.014 | -0.032 | 44.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 1333 | SER | 0 | 0.034 | 0.036 | 40.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 1334 | ILE | 0 | 0.056 | 0.035 | 39.828 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 1335 | LEU | 0 | -0.045 | -0.019 | 40.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 1336 | PRO | 0 | 0.028 | -0.001 | 36.183 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 1337 | GLN | 0 | 0.030 | -0.006 | 36.336 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 1338 | LYS | 1 | 0.801 | 0.895 | 37.408 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 1339 | ILE | 0 | -0.022 | -0.009 | 35.968 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 1340 | TYR | 0 | -0.022 | -0.022 | 30.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 1341 | HIS | 0 | 0.021 | 0.013 | 34.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 1342 | ALA | 0 | -0.001 | -0.007 | 37.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 1343 | SER | 0 | -0.025 | -0.025 | 32.058 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 1344 | LEU | 0 | 0.039 | 0.025 | 31.269 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 1345 | LEU | 0 | -0.051 | -0.011 | 34.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 1346 | GLN | 0 | 0.053 | 0.026 | 33.836 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 1347 | GLU | -1 | -0.837 | -0.878 | 30.010 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 1348 | GLN | 0 | -0.055 | -0.033 | 32.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 1349 | GLY | 0 | -0.001 | 0.000 | 34.882 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 1350 | LEU | 0 | -0.012 | 0.006 | 37.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 1351 | ASN | 0 | 0.037 | 0.005 | 38.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 1352 | SER | 0 | -0.009 | 0.009 | 41.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 1353 | LEU | 0 | -0.027 | -0.012 | 42.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 1354 | GLY | 0 | 0.076 | 0.028 | 40.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 1355 | THR | 0 | 0.021 | -0.002 | 41.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 1356 | LYS | 1 | 0.873 | 0.938 | 44.132 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 1357 | TYR | 0 | 0.007 | -0.022 | 42.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 1358 | THR | 0 | 0.054 | 0.026 | 40.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 1359 | ASP | -1 | -0.903 | -0.933 | 43.628 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 1360 | TYR | 0 | -0.031 | -0.021 | 46.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 1361 | LEU | 0 | 0.056 | 0.038 | 41.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 1362 | SER | 0 | 0.027 | 0.004 | 45.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 1363 | SER | 0 | -0.145 | -0.085 | 46.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 1364 | SER | 0 | 0.042 | 0.011 | 46.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 1365 | VAL | 0 | 0.030 | 0.014 | 43.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 1366 | ARG | 1 | 0.880 | 0.915 | 46.816 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 1367 | LYS | 1 | 0.933 | 0.976 | 49.850 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 1368 | LEU | 0 | 0.056 | 0.065 | 45.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 1369 | PRO | 0 | 0.051 | 0.015 | 49.254 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 1370 | LYS | 1 | 0.786 | 0.885 | 48.385 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 1371 | LYS | 1 | 0.880 | 0.928 | 47.113 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 1372 | ASP | -1 | -0.812 | -0.878 | 45.545 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 1373 | ILE | 0 | 0.075 | 0.021 | 39.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 1374 | LEU | 0 | 0.060 | 0.036 | 40.607 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 1375 | THR | 0 | -0.007 | -0.008 | 41.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 1376 | ILE | 0 | 0.013 | 0.024 | 40.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 1377 | ASN | 0 | -0.008 | -0.003 | 36.589 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 1378 | LEU | 0 | 0.063 | 0.034 | 38.198 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 1379 | THR | 0 | -0.031 | -0.036 | 40.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 1380 | ARG | 1 | 0.783 | 0.880 | 33.332 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 1381 | GLU | -1 | -0.831 | -0.906 | 33.692 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 1382 | LEU | 0 | -0.014 | 0.001 | 36.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 1383 | SER | 0 | -0.021 | -0.027 | 39.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 1384 | GLU | -1 | -0.917 | -0.938 | 32.851 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 1385 | VAL | 0 | -0.010 | -0.011 | 34.735 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 1386 | ALA | 0 | -0.010 | -0.017 | 36.715 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 1387 | SER | 0 | -0.038 | -0.021 | 37.212 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 1388 | ARG | 1 | 0.807 | 0.881 | 31.499 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 1389 | LEU | 0 | -0.055 | 0.000 | 36.130 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 1390 | SER | 0 | -0.081 | -0.036 | 39.005 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |