![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LJLQ9
Calculation Name: 4MVE-A-Xray322
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4MVE
Chain ID: A
UniProt ID: D1A7M7
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 149 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1468350.452944 |
---|---|
FMO2-HF: Nuclear repulsion | 1408107.531213 |
FMO2-HF: Total energy | -60242.921731 |
FMO2-MP2: Total energy | -60414.646352 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016531/ligand_interaction/ligand_F016531.png)
Ligand Interaction
![ligand interaction](./Kdata/F016531/ligand_interaction/ligand_interaction_F016531.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:0:ACE )
Summations of interaction energy for
fragment #1(A:0:ACE )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
0.991 | 4.176 | 2.703 | -3.199 | -2.688 | -0.026 |
Interaction energy analysis for fragmet #1(A:0:ACE )
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 | 2 | ASP | -1 | -0.820 | -0.906 | 3.836 | 0.331 | 1.217 | -0.005 | -0.369 | -0.511 | 0.000 |
4 | A | 3 | ALA | 0 | 0.024 | 0.011 | 4.921 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | GLU | -1 | -0.805 | -0.902 | 2.582 | -1.452 | 0.687 | 2.708 | -2.819 | -2.029 | -0.026 |
6 | A | 5 | GLN | 0 | -0.030 | -0.020 | 6.165 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ARG | 1 | 0.900 | 0.943 | 8.661 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | LEU | 0 | 0.015 | 0.011 | 8.833 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ALA | 0 | 0.014 | 0.007 | 10.145 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | LYS | 1 | 0.903 | 0.949 | 11.826 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ILE | 0 | 0.027 | 0.026 | 13.655 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ILE | 0 | -0.003 | -0.007 | 12.519 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ALA | 0 | -0.056 | -0.031 | 15.881 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.061 | -0.024 | 17.680 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | GLY | 0 | 0.011 | 0.021 | 19.570 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ASP | -1 | -0.898 | -0.953 | 19.623 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLU | -1 | -0.920 | -0.954 | 20.252 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | CYS | 0 | -0.087 | -0.055 | 15.702 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ASP | -1 | -0.821 | -0.878 | 19.408 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | ARG | 1 | 0.936 | 0.954 | 18.518 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ALA | 0 | -0.012 | -0.004 | 17.742 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | THR | 0 | 0.048 | 0.000 | 14.888 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | VAL | 0 | -0.034 | -0.022 | 13.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | GLU | -1 | -0.792 | -0.852 | 12.847 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | GLU | -1 | -0.921 | -0.957 | 12.487 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | LEU | 0 | -0.086 | -0.045 | 8.801 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TYR | 0 | -0.025 | -0.046 | 8.245 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ASP | -1 | -0.867 | -0.939 | 9.462 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ARG | 1 | 0.777 | 0.888 | 5.280 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | LEU | 0 | -0.052 | -0.005 | 4.776 | 0.517 | 0.677 | 0.000 | -0.011 | -0.148 | 0.000 |
31 | A | 30 | ALA | 0 | 0.010 | 0.004 | 5.346 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | PRO | 0 | 0.015 | -0.002 | 7.014 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | VAL | 0 | -0.040 | -0.019 | 10.080 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | PRO | 0 | 0.035 | 0.019 | 12.424 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | VAL | 0 | 0.028 | -0.015 | 15.791 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ASP | -1 | -0.870 | -0.946 | 19.009 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | PHE | 0 | -0.058 | -0.016 | 11.670 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | MET | 0 | 0.023 | 0.004 | 16.325 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | LEU | 0 | -0.058 | 0.008 | 18.306 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | GLY | 0 | 0.033 | 0.018 | 20.926 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | THR | 0 | -0.008 | -0.010 | 22.926 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | TRP | 0 | -0.016 | -0.017 | 14.783 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ARG | 1 | 0.965 | 0.991 | 21.120 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLY | 0 | -0.027 | -0.032 | 20.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | GLY | 0 | 0.006 | 0.007 | 20.775 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ILE | 0 | -0.031 | -0.020 | 20.709 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | PHE | 0 | -0.009 | -0.008 | 14.653 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ASP | -1 | -0.848 | -0.915 | 20.429 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ARG | 1 | 0.816 | 0.892 | 23.131 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | GLY | 0 | 0.003 | 0.014 | 26.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ASP | -1 | -0.839 | -0.922 | 26.724 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | 0.009 | 0.000 | 28.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.015 | -0.011 | 27.026 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ALA | 0 | 0.037 | 0.025 | 26.502 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | GLY | 0 | 0.044 | 0.020 | 28.122 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | MET | 0 | -0.064 | -0.037 | 31.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LEU | 0 | -0.030 | -0.016 | 26.200 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.002 | -0.006 | 27.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | GLY | 0 | -0.010 | 0.009 | 30.821 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | MET | 0 | -0.076 | -0.044 | 32.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ASN | 0 | -0.047 | -0.017 | 31.784 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TRP | 0 | -0.009 | -0.014 | 22.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | TYR | 0 | -0.101 | -0.084 | 25.617 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | GLY | 0 | 0.062 | 0.012 | 24.264 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | LYS | 1 | 0.816 | 0.939 | 21.655 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ARG | 1 | 0.900 | 0.942 | 24.151 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | PHE | 0 | -0.019 | 0.000 | 20.723 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ILE | 0 | -0.023 | -0.013 | 24.458 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ASP | -1 | -0.763 | -0.885 | 26.016 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ARG | 1 | 0.942 | 0.961 | 24.356 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ASP | -1 | -0.900 | -0.959 | 25.626 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | HIS | 0 | -0.053 | -0.017 | 28.421 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | VAL | 0 | 0.009 | 0.002 | 24.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | GLU | -1 | -0.780 | -0.887 | 27.427 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | PRO | 0 | -0.009 | -0.010 | 26.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | LEU | 0 | -0.007 | -0.013 | 26.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | LEU | 0 | 0.030 | 0.034 | 26.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | CYS | 0 | -0.023 | 0.004 | 29.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ARG | 1 | 0.921 | 0.966 | 29.062 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | SER | 0 | 0.017 | 0.016 | 33.413 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | PRO | 0 | -0.014 | -0.030 | 37.131 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ASP | -1 | -0.865 | -0.897 | 38.960 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLY | 0 | -0.006 | 0.004 | 35.747 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | SER | 0 | -0.068 | -0.050 | 34.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ILE | 0 | -0.011 | -0.015 | 29.148 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | TYR | 0 | -0.018 | -0.005 | 33.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | SER | 0 | 0.027 | 0.007 | 32.181 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | TYR | 0 | -0.004 | -0.001 | 32.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | GLU | -1 | -0.798 | -0.918 | 33.249 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | LYS | 1 | 0.890 | 0.958 | 35.480 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | LEU | 0 | -0.026 | -0.020 | 32.065 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLY | 0 | -0.024 | -0.006 | 33.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | LEU | 0 | 0.021 | 0.017 | 31.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ALA | 0 | 0.006 | -0.001 | 26.840 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | ARG | 1 | 0.883 | 0.970 | 26.881 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | LEU | 0 | -0.009 | 0.002 | 20.268 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ARG | 1 | 0.764 | 0.873 | 22.395 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.916 | -0.951 | 18.429 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | VAL | 0 | -0.028 | -0.017 | 19.370 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | -0.005 | -0.005 | 18.292 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LEU | 0 | 0.046 | 0.015 | 16.002 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ARG | 1 | 0.798 | 0.879 | 14.975 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLY | 0 | 0.001 | 0.004 | 15.762 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | THR | 0 | -0.024 | -0.005 | 11.590 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | VAL | 0 | -0.021 | -0.002 | 14.786 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | SER | 0 | 0.026 | -0.013 | 13.495 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ALA | 0 | -0.006 | 0.020 | 15.332 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ALA | 0 | 0.030 | 0.007 | 16.918 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | MET | 0 | -0.027 | 0.000 | 19.650 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ILE | 0 | -0.031 | -0.017 | 22.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | TYR | 0 | 0.045 | 0.009 | 25.787 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ASP | -1 | -0.882 | -0.950 | 28.825 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | LYS | 1 | 0.855 | 0.918 | 31.970 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | GLN | 0 | -0.003 | -0.001 | 30.749 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | PRO | 0 | -0.051 | -0.005 | 30.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ILE | 0 | 0.022 | -0.004 | 25.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ILE | 0 | -0.006 | 0.000 | 21.565 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | ASP | -1 | -0.839 | -0.922 | 20.042 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | HIS | 0 | -0.028 | -0.021 | 16.660 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | PHE | 0 | 0.046 | 0.027 | 14.571 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ARG | 1 | 0.916 | 1.001 | 9.428 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ARG | 1 | 0.905 | 0.946 | 5.736 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | VAL | 0 | -0.004 | 0.009 | 7.041 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ASN | 0 | -0.050 | -0.062 | 6.716 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ASP | -1 | -0.810 | -0.912 | 8.834 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ASP | -1 | -0.865 | -0.919 | 11.841 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | MET | 0 | -0.029 | 0.007 | 11.505 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | VAL | 0 | 0.024 | 0.017 | 11.094 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | VAL | 0 | 0.016 | 0.013 | 11.702 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | GLY | 0 | -0.010 | -0.008 | 13.589 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | ALA | 0 | -0.011 | -0.006 | 16.251 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | MET | 0 | -0.010 | -0.004 | 17.982 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ASP | -1 | -0.880 | -0.948 | 21.797 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | ALA | 0 | 0.026 | 0.012 | 23.512 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | LYS | 1 | 0.969 | 0.961 | 27.235 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | GLY | 0 | -0.062 | -0.027 | 30.093 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLN | 0 | 0.003 | 0.005 | 26.924 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | PRO | 0 | -0.041 | 0.003 | 27.560 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | ASP | -1 | -0.913 | -0.963 | 23.219 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ILE | 0 | -0.029 | -0.009 | 18.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | LEU | 0 | 0.009 | 0.011 | 21.181 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | TYR | 0 | -0.028 | -0.042 | 15.391 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | PHE | 0 | -0.034 | -0.015 | 18.197 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | HIS | 0 | 0.025 | 0.013 | 15.864 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | LEU | 0 | -0.002 | -0.005 | 16.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | THR | 0 | -0.036 | -0.022 | 15.732 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ARG | 1 | 0.816 | 0.919 | 14.770 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | GLU | -1 | -0.901 | -0.935 | 18.704 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | ARG | 0 | -0.055 | -0.015 | 17.395 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |