![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VKQJ1
Calculation Name: 2NX4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2NX4
Chain ID: A
UniProt ID: Q0SCU8
Base Structure: X-ray
Registration Date: 2023-09-27
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 | OptH |
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 | 194 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2088296.676903 |
---|---|
FMO2-HF: Nuclear repulsion | 2010103.108493 |
FMO2-HF: Total energy | -78193.56841 |
FMO2-MP2: Total energy | -78415.444888 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040511/ligand_interaction/ligand_F040511.png)
Ligand Interaction
![ligand interaction](./Kdata/F040511/ligand_interaction/ligand_interaction_F040511.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:GLY)
Summations of interaction energy for
fragment #1(A:0:GLY)
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. |
0.062 | 0.756 | -0.005 | -0.277 | -0.413 | 0.001 |
Interaction energy analysis for fragmet #1(A:0:GLY)
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 | PRO | 0 | 0.015 | 0.010 | 3.803 | 1.425 | 2.119 | -0.005 | -0.277 | -0.413 | 0.001 |
4 | A | 3 | LYS | 1 | 0.988 | 0.985 | 6.386 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | LEU | 0 | 0.001 | 0.001 | 8.634 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | VAL | 0 | 0.059 | 0.037 | 8.206 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | ASP | -1 | -0.887 | -0.943 | 7.475 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | HIS | 0 | -0.066 | -0.058 | 9.450 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ASP | -1 | -0.863 | -0.916 | 12.852 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLU | -1 | -0.933 | -0.972 | 9.648 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | ARG | 1 | 0.881 | 0.930 | 12.311 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ARG | 1 | 0.838 | 0.886 | 15.007 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | ARG | 1 | 0.871 | 0.922 | 16.207 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | SER | 0 | -0.021 | -0.004 | 16.060 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ILE | 0 | -0.048 | -0.024 | 18.601 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | THR | 0 | -0.033 | -0.009 | 20.938 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ALA | 0 | 0.000 | 0.007 | 21.811 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ALA | 0 | -0.057 | -0.026 | 23.099 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ALA | 0 | 0.025 | 0.020 | 24.887 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | TRP | 0 | -0.015 | -0.003 | 26.347 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ARG | 1 | 0.858 | 0.902 | 28.292 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | LEU | 0 | -0.017 | 0.031 | 30.406 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ILE | 0 | -0.053 | -0.049 | 28.465 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | -0.007 | 0.006 | 32.489 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ALA | 0 | -0.033 | -0.010 | 34.568 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ARG | 1 | 0.881 | 0.941 | 35.238 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLY | 0 | 0.050 | 0.038 | 36.173 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ILE | 0 | -0.001 | -0.017 | 31.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.934 | -0.979 | 34.769 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ALA | 0 | -0.006 | -0.005 | 37.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ALA | 0 | -0.007 | 0.023 | 32.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ASN | 0 | -0.014 | -0.026 | 32.709 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | MET | 0 | 0.077 | 0.031 | 27.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ARG | 1 | 0.939 | 0.980 | 28.367 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ASP | -1 | -0.876 | -0.930 | 29.812 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ILE | 0 | 0.047 | 0.024 | 25.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ALA | 0 | -0.037 | -0.016 | 25.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | THR | 0 | -0.067 | -0.049 | 25.739 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.870 | -0.950 | 27.620 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ALA | 0 | 0.009 | 0.018 | 22.571 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLY | 0 | -0.025 | 0.000 | 22.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | TYR | 0 | -0.030 | -0.013 | 17.178 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | THR | 0 | 0.014 | 0.002 | 22.484 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | ASN | 0 | 0.059 | -0.005 | 23.760 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | GLY | 0 | -0.008 | 0.001 | 23.713 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ALA | 0 | -0.001 | -0.001 | 19.218 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | LEU | 0 | 0.029 | 0.015 | 19.816 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | SER | 0 | -0.016 | -0.019 | 21.753 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | HIS | 0 | -0.081 | -0.016 | 14.499 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | TYR | 0 | -0.038 | -0.023 | 13.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | PHE | 0 | -0.010 | 0.003 | 18.833 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ALA | 0 | 0.022 | 0.007 | 22.362 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | GLY | 0 | 0.006 | -0.006 | 25.054 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | LYS | 1 | 0.855 | 0.921 | 27.000 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.866 | -0.937 | 29.166 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | GLU | -1 | -0.730 | -0.826 | 22.143 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ILE | 0 | -0.003 | -0.012 | 24.459 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.012 | 0.009 | 26.029 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 0.906 | 0.959 | 22.005 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | THR | 0 | 0.000 | -0.024 | 21.609 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | SER | 0 | 0.002 | -0.026 | 24.345 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TYR | 0 | -0.021 | -0.059 | 26.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | GLU | -1 | -0.872 | -0.940 | 22.154 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | HIS | 0 | -0.009 | -0.002 | 22.893 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | ILE | 0 | 0.001 | -0.004 | 25.155 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | SER | 0 | -0.019 | 0.012 | 27.453 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLU | -1 | -0.823 | -0.892 | 21.806 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ALA | 0 | -0.055 | -0.023 | 25.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | THR | 0 | 0.020 | -0.003 | 27.308 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ASP | -1 | -0.872 | -0.939 | 27.237 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ARG | 1 | 0.855 | 0.933 | 24.179 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ARG | 1 | 0.756 | 0.858 | 27.515 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ILE | 0 | 0.023 | 0.022 | 30.870 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ALA | 0 | -0.031 | -0.025 | 28.367 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | GLU | -1 | -0.998 | -1.013 | 26.872 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | ALA | 0 | -0.019 | -0.001 | 30.824 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | LEU | 0 | -0.062 | -0.029 | 33.563 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | GLY | 0 | 0.003 | 0.014 | 34.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ASP | -1 | -0.999 | -1.007 | 35.567 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | ALA | 0 | 0.005 | 0.016 | 38.260 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | THR | 0 | -0.023 | -0.013 | 39.506 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | GLY | 0 | 0.056 | 0.021 | 42.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LEU | 0 | -0.010 | -0.029 | 43.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | ASP | -1 | -0.926 | -0.941 | 43.351 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ALA | 0 | 0.004 | 0.000 | 39.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | LEU | 0 | -0.010 | -0.009 | 39.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ARG | 1 | 0.874 | 0.928 | 41.329 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ILE | 0 | -0.037 | -0.005 | 36.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | LEU | 0 | 0.042 | 0.024 | 35.903 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | CYS | 0 | -0.025 | -0.043 | 37.552 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ARG | 1 | 0.900 | 0.951 | 39.858 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLU | -1 | -0.856 | -0.912 | 34.268 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | VAL | 0 | 0.001 | 0.006 | 35.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | MET | 0 | -0.013 | 0.005 | 37.092 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PRO | 0 | -0.009 | 0.016 | 39.318 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | ILE | 0 | 0.011 | -0.001 | 40.342 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | ASN | 0 | -0.026 | -0.016 | 37.410 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | GLU | -1 | -0.869 | -0.952 | 38.260 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | GLU | -1 | -0.767 | -0.865 | 31.359 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | GLN | 0 | 0.018 | -0.012 | 35.008 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | LEU | 0 | -0.003 | 0.015 | 36.611 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LEU | 0 | -0.068 | -0.032 | 34.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | GLU | -1 | -0.808 | -0.895 | 31.572 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ALA | 0 | 0.052 | 0.036 | 34.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | ARG | 1 | 0.878 | 0.948 | 36.627 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | ILE | 0 | -0.060 | -0.017 | 30.341 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | ALA | 0 | 0.037 | 0.012 | 33.790 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ALA | 0 | -0.004 | -0.003 | 34.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.073 | -0.033 | 34.951 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | LEU | 0 | -0.015 | -0.006 | 30.791 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | TRP | 0 | 0.030 | 0.005 | 34.064 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | PRO | 0 | -0.005 | -0.007 | 36.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ARG | 1 | 0.903 | 0.944 | 32.922 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ALA | 0 | 0.051 | 0.028 | 33.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | MET | 0 | -0.092 | -0.029 | 34.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | TYR | 0 | -0.082 | -0.035 | 37.020 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ASP | -1 | -0.890 | -0.956 | 31.175 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | GLU | -1 | -0.835 | -0.898 | 31.261 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | GLN | 0 | -0.081 | -0.041 | 24.248 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | MET | 0 | -0.087 | -0.050 | 28.355 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | ALA | 0 | 0.084 | 0.054 | 30.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ALA | 0 | -0.081 | -0.042 | 27.633 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | THR | 0 | -0.017 | -0.027 | 25.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ASN | 0 | 0.099 | 0.110 | 28.084 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ARG | 1 | 0.901 | 0.936 | 31.755 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ARG | 1 | 0.953 | 0.985 | 25.499 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | THR | 0 | 0.043 | 0.034 | 29.491 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | MET | 0 | -0.046 | -0.027 | 31.214 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ASP | -1 | -0.827 | -0.919 | 33.567 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ASN | 0 | 0.008 | 0.020 | 30.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | TRP | 0 | 0.017 | -0.008 | 31.970 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ARG | 1 | 0.785 | 0.849 | 35.404 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | GLU | -1 | -0.953 | -0.974 | 33.461 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLN | 0 | -0.021 | -0.011 | 32.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | MET | 0 | -0.016 | -0.007 | 36.827 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ALA | 0 | 0.022 | 0.002 | 40.123 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ILE | 0 | -0.025 | 0.000 | 36.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | PHE | 0 | -0.009 | -0.006 | 36.557 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LEU | 0 | 0.004 | -0.013 | 42.127 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLU | -1 | -0.862 | -0.926 | 44.252 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLN | 0 | 0.038 | 0.020 | 40.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ALA | 0 | 0.026 | 0.007 | 45.661 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | ARG | 1 | 0.772 | 0.886 | 48.195 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | GLU | -1 | -1.000 | -0.999 | 47.559 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | GLU | -1 | -0.970 | -0.989 | 46.351 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLY | 0 | -0.041 | -0.006 | 50.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | SER | 0 | -0.061 | -0.033 | 49.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | VAL | 0 | -0.043 | -0.015 | 50.158 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | -0.008 | -0.012 | 53.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ASP | -1 | -0.873 | -0.931 | 53.597 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ILE | 0 | -0.043 | -0.022 | 48.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | ASP | -1 | -0.867 | -0.939 | 50.232 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | VAL | 0 | 0.050 | 0.012 | 44.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | THR | 0 | 0.001 | -0.002 | 44.582 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ILE | 0 | 0.003 | 0.008 | 45.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | VAL | 0 | 0.009 | 0.013 | 47.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | VAL | 0 | 0.013 | 0.009 | 41.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.782 | -0.852 | 43.044 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | GLN | 0 | -0.035 | -0.020 | 45.027 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LEU | 0 | 0.028 | 0.020 | 43.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | LEU | 0 | 0.030 | 0.015 | 38.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | ASN | 0 | -0.067 | -0.055 | 42.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | MET | 0 | -0.038 | -0.001 | 44.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | MET | 0 | 0.034 | 0.021 | 40.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | MET | 0 | 0.000 | 0.009 | 37.816 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLY | 0 | 0.020 | 0.008 | 41.547 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | MET | 0 | -0.018 | -0.017 | 43.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | GLN | 0 | -0.035 | -0.015 | 38.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | ILE | 0 | -0.027 | -0.006 | 41.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LEU | 0 | 0.014 | -0.006 | 43.697 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | GLY | 0 | 0.030 | 0.023 | 44.490 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | VAL | 0 | -0.057 | -0.024 | 40.749 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | -0.059 | -0.042 | 44.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | THR | 0 | -0.074 | -0.029 | 46.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | PRO | 0 | 0.048 | 0.024 | 46.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | GLY | 0 | -0.015 | -0.003 | 48.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | GLU | -1 | -0.957 | -0.990 | 52.469 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | THR | 0 | -0.048 | -0.025 | 47.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | SER | 0 | 0.040 | 0.036 | 47.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | SER | 0 | 0.024 | 0.004 | 44.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | GLU | -1 | -0.866 | -0.955 | 46.544 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | ARG | 1 | 0.921 | 0.962 | 49.582 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | GLN | 0 | 0.004 | -0.016 | 43.891 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | LEU | 0 | -0.018 | -0.009 | 44.193 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | GLU | -1 | -0.855 | -0.904 | 47.757 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | MET | 0 | -0.068 | -0.032 | 49.150 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | LEU | 0 | 0.018 | 0.011 | 44.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | GLU | -1 | -0.873 | -0.942 | 48.280 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | GLN | 0 | -0.090 | -0.069 | 50.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | PHE | 0 | -0.030 | -0.010 | 48.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | VAL | 0 | 0.002 | -0.019 | 47.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ALA | 0 | -0.030 | -0.004 | 50.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | ALA | 0 | -0.066 | -0.021 | 54.278 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | LEU | 0 | -0.022 | 0.019 | 49.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |