![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NNK2Q
Calculation Name: 5CDK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5CDK
Chain ID: A
UniProt ID: A8JE91
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 181 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1903268.869843 |
---|---|
FMO2-HF: Nuclear repulsion | 1832598.575754 |
FMO2-HF: Total energy | -70670.294088 |
FMO2-MP2: Total energy | -70875.90991 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036700/ligand_interaction/ligand_F036700.png)
Ligand Interaction
![ligand interaction](./Kdata/F036700/ligand_interaction/ligand_interaction_F036700.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:1:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
-23.738 | -10.408 | 5.402 | -7.64 | -11.085 | -0.044 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | 3 | PHE | 0 | 0.002 | -0.014 | 2.695 | -1.696 | 1.629 | 0.093 | -1.576 | -1.840 | 0.008 |
4 | A | 4 | GLU | -1 | -0.823 | -0.906 | 6.359 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ARG | 1 | 0.817 | 0.919 | 8.687 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.069 | 0.055 | 9.388 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | TYR | 0 | -0.091 | -0.048 | 11.980 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | THR | 0 | -0.049 | -0.036 | 14.033 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | SER | 0 | 0.014 | 0.001 | 16.655 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PRO | 0 | 0.041 | 0.025 | 18.322 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | TYR | 0 | 0.035 | 0.012 | 20.078 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | 0.004 | -0.008 | 16.397 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | -0.037 | 0.010 | 17.194 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | THR | 0 | 0.020 | -0.003 | 17.153 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASP | -1 | -0.805 | -0.868 | 18.770 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | 0.005 | -0.017 | 20.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLU | -1 | -0.911 | -0.955 | 22.705 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ARG | 1 | 0.821 | 0.885 | 18.366 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | MET | 0 | -0.053 | -0.006 | 19.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ILE | 0 | 0.014 | 0.009 | 14.446 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | CYS | 0 | -0.028 | -0.003 | 13.340 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -0.878 | -0.932 | 12.655 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | TYR | 0 | -0.004 | -0.017 | 12.285 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLU | -1 | -0.841 | -0.928 | 11.832 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASN | 0 | -0.042 | -0.019 | 12.635 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | CYS | 0 | -0.041 | -0.009 | 10.721 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LYS | 1 | 0.945 | 0.972 | 11.566 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ILE | 0 | -0.018 | -0.017 | 7.875 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | LEU | 0 | 0.048 | 0.030 | 11.112 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.012 | 0.002 | 7.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.025 | 0.007 | 11.934 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ASP | -1 | -0.818 | -0.896 | 14.541 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.861 | 0.917 | 15.674 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | LYS | 1 | 0.820 | 0.895 | 17.488 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | -0.014 | -0.001 | 16.683 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | SER | 0 | -0.006 | -0.003 | 20.603 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | THR | 0 | -0.041 | -0.050 | 24.059 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | 0.041 | -0.002 | 23.257 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.921 | 0.959 | 24.341 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ASP | -1 | -0.764 | -0.862 | 22.956 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ILE | 0 | 0.037 | 0.013 | 19.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ILE | 0 | 0.010 | 0.009 | 22.215 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | 0.071 | 0.036 | 23.910 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ILE | 0 | 0.012 | 0.013 | 17.695 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.051 | -0.029 | 19.596 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.935 | -0.968 | 21.771 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | -0.076 | -0.060 | 21.373 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | -0.002 | -0.002 | 18.833 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.008 | -0.009 | 20.540 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ARG | 1 | 0.912 | 0.963 | 23.678 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | -0.020 | -0.017 | 22.141 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ASN | 0 | 0.005 | 0.013 | 21.828 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | TYR | 0 | 0.013 | 0.014 | 16.810 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | PRO | 0 | -0.060 | -0.026 | 14.733 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LEU | 0 | 0.025 | 0.012 | 13.912 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | -0.009 | -0.001 | 7.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.001 | -0.004 | 11.585 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | MET | 0 | -0.032 | -0.005 | 4.969 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.044 | 0.030 | 11.014 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.858 | -0.905 | 13.908 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.838 | -0.924 | 15.844 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | -0.005 | 0.019 | 16.088 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | GLU | -1 | -0.852 | -0.925 | 18.808 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | 0.016 | -0.007 | 22.469 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.867 | -0.928 | 24.774 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ALA | 0 | 0.030 | 0.019 | 21.852 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.026 | -0.012 | 19.069 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ALA | 0 | 0.026 | 0.016 | 21.957 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | THR | 0 | -0.010 | -0.007 | 24.664 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | 0.004 | 0.007 | 18.258 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | VAL | 0 | -0.007 | -0.010 | 21.599 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | VAL | 0 | -0.009 | 0.001 | 23.147 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | ASN | 0 | -0.049 | -0.046 | 24.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.851 | 0.938 | 19.593 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.066 | -0.039 | 22.966 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.919 | 0.963 | 25.888 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLY | 0 | 0.005 | 0.018 | 25.108 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | THR | 0 | -0.072 | -0.031 | 25.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LEU | 0 | 0.012 | 0.002 | 19.921 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.831 | 0.922 | 18.371 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | VAL | 0 | 0.032 | 0.005 | 16.201 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | VAL | 0 | -0.009 | -0.007 | 12.108 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | 0.027 | 0.024 | 13.410 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ILE | 0 | 0.011 | 0.005 | 7.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LYS | 1 | 0.884 | 0.924 | 12.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ALA | 0 | 0.045 | 0.023 | 9.662 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | PRO | 0 | 0.009 | 0.012 | 6.384 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.029 | 0.011 | 9.616 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.018 | -0.020 | 12.514 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | GLY | 0 | 0.049 | 0.023 | 15.823 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.807 | -0.905 | 16.072 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ARG | 1 | 0.759 | 0.836 | 13.055 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.787 | 0.894 | 11.681 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | SER | 0 | 0.038 | -0.011 | 11.434 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | SER | 0 | -0.090 | -0.043 | 11.975 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | TYR | 0 | -0.044 | -0.031 | 7.245 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LEU | 0 | 0.017 | 0.010 | 7.146 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.818 | -0.900 | 9.009 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.789 | -0.844 | 6.300 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ILE | 0 | 0.003 | -0.002 | 3.431 | -0.749 | -0.115 | 0.028 | -0.246 | -0.415 | 0.002 |
101 | A | 101 | ALA | 0 | -0.004 | 0.008 | 5.788 | -0.814 | -0.797 | -0.001 | 0.001 | -0.016 | 0.000 |
102 | A | 102 | ILE | 0 | 0.019 | 0.006 | 8.935 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | -0.054 | -0.036 | 2.560 | -1.114 | -0.618 | 0.905 | -0.412 | -0.989 | -0.001 |
104 | A | 104 | THR | 0 | -0.078 | -0.050 | 6.102 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLY | 0 | 0.062 | 0.042 | 8.572 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | 0.007 | 0.015 | 11.155 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | THR | 0 | -0.065 | -0.031 | 12.651 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | VAL | 0 | -0.050 | -0.022 | 11.704 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | VAL | 0 | 0.000 | 0.005 | 14.264 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ARG | 1 | 0.872 | 0.911 | 14.379 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ASP | -1 | -0.789 | -0.886 | 19.177 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLU | -1 | -0.969 | -0.962 | 22.367 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | MET | 0 | -0.036 | -0.031 | 21.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | GLY | 0 | 0.001 | 0.006 | 21.340 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | VAL | 0 | -0.033 | -0.014 | 20.746 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | SER | 0 | 0.039 | 0.000 | 21.804 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | 0.020 | -0.021 | 19.160 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLU | -1 | -0.900 | -0.932 | 22.141 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | GLN | 0 | -0.064 | -0.016 | 25.151 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ALA | 0 | -0.029 | 0.009 | 20.260 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | THR | 0 | 0.018 | -0.009 | 22.185 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ASP | -1 | -0.825 | -0.906 | 19.543 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | -0.017 | 0.001 | 18.766 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.046 | -0.017 | 16.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LEU | 0 | -0.056 | -0.021 | 14.418 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLY | 0 | 0.077 | 0.043 | 11.088 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | THR | 0 | -0.077 | -0.046 | 10.925 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ALA | 0 | 0.012 | 0.019 | 7.073 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.016 | 0.012 | 8.552 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LYS | 1 | 0.831 | 0.907 | 8.253 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ILE | 0 | -0.041 | -0.005 | 6.918 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | THR | 0 | 0.030 | -0.002 | 7.932 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.062 | -0.016 | 8.184 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | THR | 0 | 0.036 | 0.012 | 10.621 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | LYS | 1 | 0.913 | 0.933 | 13.074 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.858 | -0.923 | 13.364 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ARG | 1 | 0.798 | 0.893 | 7.614 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | THR | 0 | 0.041 | 0.010 | 4.475 | -0.127 | -0.020 | -0.001 | -0.005 | -0.101 | 0.000 |
139 | A | 139 | THR | 0 | -0.047 | -0.027 | 3.948 | -0.211 | -0.040 | -0.001 | -0.088 | -0.082 | 0.000 |
140 | A | 140 | VAL | 0 | 0.015 | 0.003 | 2.613 | 0.181 | 1.835 | 0.375 | -0.688 | -1.340 | 0.001 |
141 | A | 141 | VAL | 0 | -0.010 | 0.000 | 2.484 | -7.274 | -4.925 | 1.450 | -1.747 | -2.052 | -0.024 |
142 | A | 142 | GLY | 0 | 0.071 | 0.019 | 5.072 | 0.957 | 0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.860 | -0.930 | 6.577 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | GLY | 0 | -0.024 | -0.008 | 9.643 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | -0.031 | -0.034 | 11.537 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | THR | 0 | -0.009 | 0.003 | 9.236 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | ALA | 0 | 0.015 | 0.014 | 11.290 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | ALA | 0 | -0.004 | -0.009 | 12.303 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ASP | -1 | -0.837 | -0.920 | 11.952 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | VAL | 0 | 0.021 | 0.010 | 7.380 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ALA | 0 | -0.021 | -0.009 | 9.953 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | -0.035 | -0.024 | 12.639 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ARG | 1 | 0.868 | 0.923 | 9.577 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | VAL | 0 | 0.050 | 0.021 | 9.254 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LYS | 1 | 0.887 | 0.936 | 11.618 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | GLN | 0 | 0.038 | 0.024 | 14.350 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | ILE | 0 | -0.020 | 0.003 | 9.926 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | ARG | 1 | 0.997 | 1.001 | 13.538 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASN | 0 | -0.010 | -0.022 | 16.394 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | LEU | 0 | -0.025 | -0.005 | 15.314 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | GLN | 0 | -0.055 | -0.035 | 14.637 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | -0.057 | -0.027 | 18.348 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLN | 0 | -0.048 | -0.005 | 21.122 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | THR | 0 | -0.060 | -0.021 | 20.003 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ASP | -1 | -0.798 | -0.910 | 22.353 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLN | 0 | -0.039 | -0.013 | 22.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | ASP | -1 | -0.794 | -0.901 | 20.638 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | TYR | 0 | -0.010 | -0.006 | 16.851 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLU | -1 | -0.749 | -0.841 | 16.738 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ARG | 1 | 0.827 | 0.916 | 15.896 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLU | -1 | -0.911 | -0.950 | 14.189 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | LYS | 1 | 0.847 | 0.903 | 12.169 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | LEU | 0 | -0.034 | -0.022 | 10.871 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLN | 0 | 0.078 | 0.038 | 10.988 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | GLU | -1 | -0.787 | -0.871 | 8.105 | 1.360 | 1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ARG | 1 | 0.786 | 0.858 | 6.632 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | ILE | 0 | -0.004 | 0.004 | 6.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ALA | 0 | -0.020 | -0.002 | 7.014 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ARG | 1 | 0.786 | 0.884 | 2.372 | -4.018 | -2.947 | 0.955 | -0.752 | -1.273 | 0.000 |
180 | A | 180 | LEU | 0 | -0.009 | -0.001 | 2.408 | -9.677 | -6.284 | 1.600 | -2.120 | -2.872 | -0.030 |
181 | A | 181 | SER | 0 | -0.076 | -0.030 | 4.762 | -0.838 | -0.725 | -0.001 | -0.007 | -0.105 | 0.000 |