![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZY4YN
Calculation Name: 3NRH-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3NRH
Chain ID: A
UniProt ID: Q64XJ4
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 158 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1613356.145289 |
---|---|
FMO2-HF: Nuclear repulsion | 1548871.27378 |
FMO2-HF: Total energy | -64484.871509 |
FMO2-MP2: Total energy | -64670.545097 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F022036/ligand_interaction/ligand_F022036.png)
Ligand Interaction
![ligand interaction](./Kdata/F022036/ligand_interaction/ligand_interaction_F022036.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:6:GLN)
Summations of interaction energy for
fragment #1(A:6:GLN)
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. |
4.342 | 8.427 | 5.36 | -3.404 | -6.043 | -0.005 |
Interaction energy analysis for fragmet #1(A:6:GLN)
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 | 8 | ILE | 0 | 0.025 | 0.028 | 2.496 | -4.507 | -1.793 | 1.094 | -1.509 | -2.300 | 0.007 |
4 | A | 9 | PHE | 0 | -0.003 | -0.005 | 2.263 | -2.411 | -1.924 | 4.262 | -1.727 | -3.023 | -0.011 |
5 | A | 10 | ASP | -1 | -0.801 | -0.886 | 5.075 | -0.588 | -0.461 | -0.001 | -0.007 | -0.119 | 0.000 |
6 | A | 11 | LYS | 1 | 0.800 | 0.864 | 7.449 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ASN | 0 | -0.023 | -0.025 | 10.909 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | VAL | 0 | 0.042 | 0.034 | 7.800 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | ILE | 0 | 0.012 | 0.012 | 8.501 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | GLU | -1 | -0.837 | -0.907 | 11.499 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | PHE | 0 | 0.016 | 0.003 | 13.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | VAL | 0 | 0.036 | 0.021 | 11.166 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | THR | 0 | -0.054 | -0.026 | 14.360 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | VAL | 0 | -0.013 | -0.010 | 17.166 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ALA | 0 | 0.024 | 0.019 | 16.808 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | ALA | 0 | 0.043 | 0.014 | 18.003 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | GLU | -1 | -0.961 | -0.975 | 19.752 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | PHE | 0 | -0.040 | -0.035 | 22.162 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | CYS | 0 | -0.020 | 0.001 | 21.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | ALA | 0 | 0.031 | 0.017 | 23.679 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PHE | 0 | -0.068 | -0.048 | 25.481 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | -0.002 | -0.005 | 26.720 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | GLU | -1 | -0.767 | -0.835 | 25.268 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | ARG | 1 | 0.898 | 0.960 | 28.150 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | ALA | 0 | 0.042 | 0.023 | 31.637 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | GLU | -1 | -0.915 | -0.954 | 33.861 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | SER | 0 | -0.092 | -0.035 | 35.013 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | MET | 0 | -0.055 | -0.012 | 32.323 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | LYS | 1 | 0.939 | 0.968 | 37.963 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ARG | 1 | 0.898 | 0.933 | 38.722 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | SER | 0 | -0.004 | -0.001 | 38.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | THR | 0 | 0.021 | 0.005 | 35.525 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | PHE | 0 | 0.079 | 0.042 | 32.460 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | VAL | 0 | 0.029 | 0.016 | 33.979 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ASP | -1 | -0.852 | -0.913 | 34.712 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | THR | 0 | -0.047 | -0.037 | 29.956 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | THR | 0 | 0.055 | 0.023 | 29.781 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | LEU | 0 | -0.046 | -0.023 | 29.794 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | LYS | 1 | 0.872 | 0.947 | 29.565 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | ILE | 0 | 0.022 | 0.006 | 24.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | LEU | 0 | 0.029 | 0.022 | 24.962 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | PRO | 0 | 0.017 | 0.004 | 25.260 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | LEU | 0 | -0.019 | -0.001 | 21.775 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | LEU | 0 | 0.040 | 0.016 | 19.584 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | TYR | 0 | 0.021 | 0.009 | 20.417 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | LEU | 0 | -0.028 | -0.005 | 20.826 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | LYS | 1 | 0.825 | 0.880 | 16.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | ALA | 0 | 0.037 | 0.033 | 16.240 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | SER | 0 | -0.060 | -0.045 | 16.193 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | MET | 0 | -0.098 | -0.035 | 15.790 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | LEU | 0 | -0.009 | 0.030 | 11.394 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | PRO | 0 | -0.028 | -0.002 | 8.051 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | LYS | 1 | 0.936 | 0.960 | 9.590 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | CYS | 0 | -0.004 | 0.012 | 7.119 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | GLU | -1 | -0.953 | -0.971 | 5.819 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | MET | 0 | -0.045 | -0.016 | 7.280 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | -0.041 | -0.021 | 4.120 | -0.239 | -0.038 | 0.000 | -0.017 | -0.184 | 0.000 |
58 | A | 63 | GLY | 0 | -0.051 | -0.029 | 8.173 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | ASP | -1 | -0.978 | -0.991 | 11.272 | 1.411 | 1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | GLU | -1 | -0.971 | -0.990 | 13.264 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | SER | 0 | -0.039 | -0.022 | 13.771 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | PRO | 0 | 0.019 | -0.002 | 13.142 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | GLU | -1 | -0.938 | -0.956 | 15.677 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | THR | 0 | -0.061 | -0.034 | 18.257 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | TYR | 0 | -0.060 | -0.031 | 20.958 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | VAL | 0 | -0.034 | -0.030 | 22.660 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | THR | 0 | 0.002 | 0.010 | 25.316 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLU | -1 | -0.878 | -0.955 | 28.558 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | GLU | -1 | -0.948 | -0.974 | 31.624 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | ILE | 0 | -0.037 | -0.015 | 26.954 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | TYR | 0 | -0.010 | -0.032 | 28.562 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | GLU | -1 | -0.771 | -0.864 | 30.600 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | VAL | 0 | -0.014 | 0.002 | 33.450 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | LEU | 0 | -0.017 | 0.004 | 28.468 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | ARG | 1 | 0.834 | 0.879 | 32.569 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | ILE | 0 | 0.023 | 0.009 | 34.301 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ASN | 0 | 0.001 | 0.008 | 34.607 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | LEU | 0 | -0.044 | -0.027 | 31.063 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | ALA | 0 | 0.026 | 0.013 | 35.768 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | SER | 0 | -0.065 | -0.036 | 38.813 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ILE | 0 | -0.078 | -0.020 | 36.918 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | LEU | 0 | -0.014 | -0.013 | 36.011 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | ALA | 0 | 0.012 | 0.008 | 40.306 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLU | -1 | -0.760 | -0.873 | 43.123 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | LYS | 1 | 0.713 | 0.840 | 41.245 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | ASP | -1 | -0.711 | -0.817 | 37.839 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | ASP | -1 | -0.906 | -0.927 | 39.090 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | TYR | 0 | -0.108 | -0.079 | 34.194 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | LEU | 0 | -0.064 | -0.033 | 40.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | GLU | -1 | -0.896 | -0.943 | 36.640 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 108 | ILE | 0 | -0.006 | -0.012 | 36.726 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 109 | LYS | 1 | 0.932 | 0.958 | 40.439 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 110 | LYS | 1 | 0.890 | 0.948 | 34.382 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 111 | ASN | 0 | 0.016 | 0.005 | 36.583 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 112 | ILE | 0 | -0.001 | -0.012 | 33.869 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 113 | SER | 0 | -0.074 | -0.076 | 33.244 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 114 | GLU | -1 | -0.814 | -0.898 | 32.769 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 115 | ASP | -1 | -0.811 | -0.876 | 30.484 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 116 | LEU | 0 | -0.043 | -0.031 | 28.729 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 117 | ALA | 0 | 0.013 | 0.014 | 27.859 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 118 | ASP | -1 | -0.764 | -0.863 | 27.312 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 119 | ILE | 0 | -0.066 | -0.028 | 23.363 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 120 | TYR | 0 | -0.068 | -0.076 | 23.033 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 121 | GLN | 0 | 0.021 | 0.021 | 23.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 122 | ASP | -1 | -0.818 | -0.897 | 19.278 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 123 | ILE | 0 | -0.082 | -0.049 | 18.635 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 124 | LYS | 1 | 0.857 | 0.898 | 18.348 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 125 | ASP | -1 | -0.771 | -0.884 | 18.921 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 126 | PHE | 0 | 0.001 | -0.003 | 10.924 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 127 | ILE | 0 | -0.031 | -0.028 | 14.317 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 128 | PHE | 0 | -0.020 | -0.001 | 15.454 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 129 | VAL | 0 | 0.059 | 0.027 | 12.436 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 130 | PHE | 0 | -0.052 | -0.026 | 7.568 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 131 | GLN | 0 | -0.047 | -0.031 | 11.247 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 132 | LEU | 0 | -0.037 | -0.013 | 13.898 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 133 | GLY | 0 | -0.048 | -0.019 | 10.624 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 134 | LEU | 0 | -0.006 | 0.017 | 10.277 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 135 | ASN | 0 | -0.044 | -0.056 | 3.723 | -0.294 | 0.139 | 0.006 | -0.130 | -0.309 | -0.001 |
119 | A | 136 | GLU | -1 | -0.806 | -0.900 | 6.723 | 3.248 | 3.248 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 137 | THR | 0 | 0.086 | 0.047 | 8.348 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 138 | MET | 0 | -0.059 | 0.014 | 7.164 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 139 | ASN | 0 | -0.082 | -0.045 | 4.489 | 0.976 | 1.099 | -0.001 | -0.014 | -0.108 | 0.000 |
123 | A | 140 | ASP | -1 | -0.714 | -0.859 | 6.862 | 2.674 | 2.674 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 141 | SER | 0 | -0.025 | -0.027 | 9.942 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 142 | LEU | 0 | -0.030 | -0.014 | 7.243 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 143 | ALA | 0 | -0.001 | -0.007 | 9.049 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 144 | ILE | 0 | 0.019 | 0.006 | 10.760 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 145 | CYS | 0 | -0.025 | 0.007 | 13.889 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 146 | GLN | 0 | -0.023 | -0.042 | 11.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 147 | GLU | -1 | -0.918 | -0.960 | 14.515 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 148 | ASN | 0 | -0.008 | -0.036 | 16.251 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 149 | PHE | 0 | -0.089 | -0.015 | 17.906 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 150 | GLY | 0 | -0.013 | -0.013 | 19.017 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 151 | LEU | 0 | -0.053 | -0.009 | 20.273 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 152 | LEU | 0 | -0.040 | -0.026 | 22.424 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 153 | TRP | 0 | 0.067 | 0.022 | 17.083 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 154 | GLY | 0 | 0.044 | 0.015 | 22.608 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 155 | GLN | 0 | -0.028 | -0.020 | 23.623 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 156 | LYS | 1 | 0.844 | 0.903 | 26.759 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 157 | LEU | 0 | -0.009 | 0.023 | 23.673 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 158 | VAL | 0 | 0.019 | -0.002 | 26.886 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 159 | ASN | 0 | 0.000 | -0.006 | 29.272 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 160 | THR | 0 | 0.039 | 0.007 | 30.340 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 161 | MET | 0 | -0.034 | -0.014 | 28.946 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 162 | ARG | 1 | 0.832 | 0.937 | 32.249 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 163 | ALA | 0 | 0.042 | 0.030 | 35.202 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 164 | LEU | 0 | 0.037 | -0.002 | 32.639 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 165 | HIS | 0 | -0.019 | 0.000 | 35.976 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 166 | ASP | -1 | -0.913 | -0.960 | 37.574 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 167 | VAL | 0 | -0.046 | -0.022 | 39.330 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 168 | LYS | 1 | 0.792 | 0.890 | 38.229 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 169 | TYR | 0 | -0.044 | -0.040 | 37.546 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 170 | SER | 0 | -0.014 | 0.021 | 43.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 171 | PRO | 0 | 0.011 | 0.005 | 45.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 172 | LYS | 1 | 0.846 | 0.908 | 44.296 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 173 | ALA | 0 | -0.013 | -0.004 | 50.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 174 | ARG | 1 | 0.956 | 0.991 | 46.196 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 175 | DLE | 0 | 0.025 | 0.017 | 52.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |