![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 535NZ
Calculation Name: 3CXJ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CXJ
Chain ID: A
UniProt ID: O27461
Base Structure: X-ray
Registration Date: 2023-03-14
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
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 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 144 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1392648.547487 |
---|---|
FMO2-HF: Nuclear repulsion | 1332928.952285 |
FMO2-HF: Total energy | -59719.595203 |
FMO2-MP2: Total energy | -59892.343773 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F019301/ligand_interaction/ligand_F019301.png)
Ligand Interaction
![ligand interaction](./Kdata/F019301/ligand_interaction/ligand_interaction_F019301.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)
Summations of interaction energy for
fragment #1(A:3: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. |
-4.313 | 0.727 | 1.119 | -1.983 | -4.176 | -0.001 |
Interaction energy analysis for fragmet #1(A:3: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 | A | 5 | GLN | 0 | 0.082 | 0.035 | 2.691 | -5.201 | -2.129 | 0.493 | -1.292 | -2.274 | 0.004 |
4 | A | 6 | GLU | -1 | -0.916 | -0.948 | 2.722 | -3.272 | -1.817 | 0.622 | -0.603 | -1.474 | -0.005 |
5 | A | 7 | MET | 0 | -0.037 | -0.017 | 3.729 | 0.423 | 0.936 | 0.004 | -0.088 | -0.428 | 0.000 |
6 | A | 8 | ILE | 0 | -0.007 | 0.008 | 6.468 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LYS | 1 | 0.886 | 0.952 | 6.787 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LYS | 1 | 0.882 | 0.929 | 7.921 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | TRP | 0 | -0.026 | -0.036 | 8.408 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | 0.000 | 0.000 | 11.399 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | ASP | -1 | -0.805 | -0.912 | 12.968 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | GLU | -1 | -0.902 | -0.916 | 12.692 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | GLU | -1 | -0.891 | -0.936 | 15.729 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLY | 0 | -0.030 | -0.008 | 17.794 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | PHE | 0 | -0.062 | -0.041 | 16.770 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.051 | -0.023 | 11.814 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ARG | 1 | 0.867 | 0.961 | 15.848 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | MET | 0 | -0.026 | -0.017 | 15.867 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | GLU | -1 | -0.840 | -0.923 | 9.778 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.036 | -0.026 | 13.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | PRO | 0 | -0.003 | -0.002 | 14.333 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ASP | -1 | -0.771 | -0.895 | 14.659 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | GLU | -1 | -0.931 | -0.965 | 15.613 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | ASN | 0 | -0.120 | -0.055 | 17.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | ALA | 0 | -0.013 | -0.011 | 13.321 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ARG | 1 | 0.840 | 0.946 | 8.451 | -0.864 | -0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | PHE | 0 | -0.003 | -0.021 | 6.514 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | HIS | 0 | -0.010 | -0.025 | 10.017 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | TYR | 0 | -0.075 | -0.042 | 6.594 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | VAL | 0 | 0.043 | 0.030 | 13.293 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | VAL | 0 | 0.000 | -0.012 | 15.209 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | ASN | 0 | -0.011 | -0.011 | 17.736 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | -0.003 | 0.047 | 21.197 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | PRO | 0 | -0.035 | -0.026 | 22.968 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLU | -1 | -0.863 | -0.970 | 25.658 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ASP | -1 | -0.909 | -0.950 | 25.130 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | HIS | 0 | -0.068 | -0.051 | 24.444 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | VAL | 0 | 0.021 | 0.009 | 21.096 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ILE | 0 | -0.085 | -0.036 | 18.879 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | ASP | -1 | -0.861 | -0.933 | 17.351 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.059 | -0.032 | 11.943 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ILE | 0 | 0.059 | 0.026 | 12.955 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | GLN | 0 | -0.024 | 0.006 | 8.076 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | PRO | 0 | 0.037 | -0.003 | 11.702 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ALA | 0 | 0.028 | 0.025 | 13.029 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | GLY | 0 | -0.059 | -0.033 | 13.580 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | LYS | 1 | 0.926 | 0.963 | 13.824 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASP | -1 | -0.890 | -0.941 | 8.512 | 1.407 | 1.407 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | ASP | -1 | -0.865 | -0.934 | 8.650 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | MET | 0 | -0.040 | -0.010 | 11.012 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | ILE | 0 | -0.015 | -0.007 | 9.786 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | LEU | 0 | -0.016 | -0.015 | 12.553 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ILE | 0 | -0.021 | -0.019 | 15.718 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ALA | 0 | 0.033 | 0.022 | 17.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | CYS | 0 | 0.044 | 0.027 | 20.410 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ALA | 0 | 0.026 | 0.032 | 23.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | THR | 0 | -0.020 | -0.015 | 25.810 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | SER | 0 | 0.043 | 0.009 | 29.205 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | VAL | 0 | -0.078 | -0.048 | 32.087 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | SER | 0 | 0.038 | 0.022 | 35.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | PRO | 0 | 0.014 | -0.005 | 37.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.902 | -0.963 | 40.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | HIS | 0 | 0.042 | 0.015 | 38.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | -0.123 | -0.063 | 37.843 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | 0.034 | 0.021 | 41.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.037 | 0.007 | 45.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | -0.027 | -0.019 | 40.601 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ARG | 1 | 0.962 | 0.985 | 42.151 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ALA | 0 | -0.034 | -0.002 | 46.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.058 | -0.013 | 46.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | SER | 0 | 0.004 | -0.016 | 49.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | MET | 0 | 0.065 | 0.027 | 46.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | GLU | -1 | -0.861 | -0.909 | 48.527 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LYS | 1 | 0.904 | 0.912 | 48.823 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ARG | 1 | 0.849 | 0.951 | 44.898 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | THR | 0 | 0.023 | 0.001 | 44.059 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | GLU | -1 | -0.881 | -0.917 | 43.930 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | PHE | 0 | -0.003 | -0.011 | 39.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | ILE | 0 | -0.001 | -0.004 | 38.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | TRP | 0 | 0.026 | 0.002 | 39.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LYS | 1 | 0.914 | 0.968 | 40.151 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | VAL | 0 | 0.021 | 0.026 | 35.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ARG | 1 | 0.923 | 0.980 | 35.503 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | PHE | 0 | -0.033 | -0.028 | 35.484 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | THR | 0 | -0.032 | -0.033 | 34.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | 0.064 | 0.036 | 29.998 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ASN | 0 | -0.051 | -0.002 | 31.073 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ARG | 1 | 0.898 | 0.940 | 32.847 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | PHE | 0 | -0.040 | -0.022 | 28.593 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLY | 0 | -0.048 | -0.006 | 27.154 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | VAL | 0 | -0.018 | 0.002 | 24.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ASP | -1 | -0.841 | -0.899 | 24.623 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | PHE | 0 | -0.067 | -0.067 | 26.125 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLN | 0 | -0.024 | -0.002 | 27.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LEU | 0 | -0.034 | -0.017 | 29.856 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ASP | -1 | -0.784 | -0.874 | 32.951 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | HIS | 0 | 0.000 | -0.040 | 34.716 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | 0.035 | 0.025 | 38.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | GLU | -1 | -0.929 | -0.953 | 40.669 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | ASN | 0 | -0.036 | -0.035 | 41.828 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | VAL | 0 | -0.013 | -0.001 | 41.116 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LEU | 0 | -0.039 | -0.013 | 34.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASN | 0 | -0.013 | -0.008 | 34.944 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | SER | 0 | -0.005 | 0.005 | 31.022 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | TYR | 0 | -0.033 | -0.037 | 30.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LEU | 0 | -0.016 | 0.013 | 23.272 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | VAL | 0 | -0.003 | -0.012 | 24.984 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | THR | 0 | 0.017 | -0.019 | 20.483 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ASP | -1 | -0.822 | -0.879 | 20.480 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLU | -1 | -0.881 | -0.934 | 17.193 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ILE | 0 | -0.065 | -0.010 | 14.013 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | PHE | 0 | 0.014 | 0.002 | 13.955 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PHE | 0 | 0.029 | -0.023 | 7.112 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | ASP | -1 | -0.943 | -0.945 | 10.796 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | GLY | 0 | -0.021 | -0.019 | 13.083 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | LEU | 0 | -0.050 | -0.002 | 7.912 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | SER | 0 | 0.012 | -0.004 | 10.919 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LYS | 1 | 0.836 | 0.906 | 11.866 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ASP | -1 | -0.923 | -0.963 | 13.140 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ARG | 1 | 0.940 | 0.983 | 14.624 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | LEU | 0 | 0.002 | -0.008 | 11.856 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ILE | 0 | 0.015 | -0.009 | 15.246 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | SER | 0 | -0.041 | -0.023 | 17.911 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | SER | 0 | 0.009 | -0.034 | 18.213 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ILE | 0 | 0.011 | 0.023 | 15.541 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | LYS | 1 | 0.899 | 0.947 | 19.937 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | ASN | 0 | -0.061 | -0.038 | 22.973 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | VAL | 0 | 0.077 | 0.042 | 21.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | PHE | 0 | -0.010 | -0.001 | 24.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | ARG | 1 | 0.960 | 0.967 | 25.456 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | ALA | 0 | 0.006 | 0.016 | 27.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | LYS | 1 | 0.874 | 0.935 | 27.129 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | LEU | 0 | -0.032 | -0.002 | 29.466 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | GLN | 0 | 0.022 | 0.001 | 31.331 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | VAL | 0 | -0.001 | 0.005 | 32.732 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | MET | 0 | 0.035 | 0.026 | 32.189 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | TRP | 0 | 0.005 | -0.014 | 34.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | MET | 0 | -0.020 | 0.012 | 36.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | 0.000 | 0.009 | 36.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | GLN | 0 | 0.000 | -0.008 | 36.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLU | -1 | -0.875 | -0.913 | 40.573 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | ARG | 1 | 0.714 | 0.846 | 42.182 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | PHE | 0 | -0.039 | -0.040 | 42.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | GLY | 0 | 0.016 | 0.042 | 41.551 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |