![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2NL1R
Calculation Name: 2YVU-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2YVU
Chain ID: A
UniProt ID: Q9YCR6
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 179 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1941729.670587 |
---|---|
FMO2-HF: Nuclear repulsion | 1871667.933536 |
FMO2-HF: Total energy | -70061.737052 |
FMO2-MP2: Total energy | -70269.833846 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034153/ligand_interaction/ligand_F034153.png)
Ligand Interaction
![ligand interaction](./Kdata/F034153/ligand_interaction/ligand_interaction_F034153.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:8:LYS)
Summations of interaction energy for
fragment #1(A:8:LYS)
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. |
-142.661 | -133.693 | 27.772 | -15.171 | -21.569 | -0.168 |
Interaction energy analysis for fragmet #1(A:8:LYS)
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 | 10 | ILE | 0 | 0.037 | 0.035 | 3.113 | -4.374 | -0.133 | 0.004 | -2.079 | -2.167 | 0.001 |
4 | A | 11 | GLU | -1 | -0.891 | -0.948 | 5.245 | -18.572 | -18.536 | -0.001 | -0.002 | -0.033 | 0.000 |
5 | A | 12 | LYS | 1 | 0.876 | 0.933 | 9.025 | 21.313 | 21.313 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | GLY | 0 | -0.016 | 0.009 | 8.867 | -2.452 | -2.452 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ILE | 0 | 0.006 | -0.014 | 9.849 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | VAL | 0 | 0.018 | 0.010 | 12.303 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | VAL | 0 | -0.014 | 0.002 | 12.565 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | TRP | 0 | 0.022 | 0.002 | 15.593 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | LEU | 0 | -0.005 | -0.007 | 17.055 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | THR | 0 | -0.004 | 0.004 | 20.617 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLY | 0 | 0.061 | 0.010 | 24.373 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | LEU | 0 | 0.010 | 0.022 | 26.953 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | PRO | 0 | 0.009 | 0.006 | 28.426 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | GLY | 0 | 0.053 | 0.017 | 28.503 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | SER | 0 | -0.036 | -0.017 | 26.091 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | GLY | 0 | 0.050 | 0.023 | 24.491 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | LYS | 1 | 0.822 | 0.912 | 21.722 | 11.796 | 11.796 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | THR | 0 | 0.107 | 0.035 | 20.065 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | 0.008 | 0.021 | 19.372 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | 0.007 | 0.001 | 17.145 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | 0.020 | 0.007 | 15.710 | -1.259 | -1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | 0.013 | 0.000 | 14.383 | -1.477 | -1.477 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ARG | 1 | 0.842 | 0.910 | 14.260 | 15.796 | 15.796 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | LEU | 0 | 0.021 | 0.017 | 10.331 | -1.415 | -1.415 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.027 | -0.001 | 10.060 | -3.077 | -3.077 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | ASP | -1 | -0.843 | -0.893 | 9.586 | -27.356 | -27.356 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | LEU | 0 | -0.022 | -0.011 | 8.923 | -2.175 | -2.175 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | 0.019 | 0.006 | 5.356 | -4.998 | -4.998 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | GLN | 0 | 0.007 | 0.011 | 4.700 | -9.736 | -9.655 | -0.001 | -0.004 | -0.076 | 0.000 |
32 | A | 39 | LYS | 1 | 0.829 | 0.908 | 6.086 | 20.666 | 20.666 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | GLU | -1 | -0.800 | -0.868 | 2.279 | -86.500 | -83.982 | 1.400 | -1.740 | -2.178 | -0.016 |
34 | A | 41 | GLY | 0 | -0.026 | -0.020 | 1.851 | -42.317 | -43.087 | 11.702 | -5.581 | -5.350 | -0.076 |
35 | A | 42 | TYR | 0 | -0.017 | -0.012 | 2.346 | -25.465 | -23.204 | 14.659 | -5.764 | -11.157 | -0.077 |
36 | A | 43 | ARG | 1 | 0.965 | 0.987 | 3.621 | 42.651 | 43.157 | 0.010 | 0.007 | -0.523 | 0.000 |
37 | A | 44 | VAL | 0 | -0.036 | -0.026 | 5.969 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | GLU | -1 | -0.877 | -0.933 | 9.194 | -20.033 | -20.033 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | VAL | 0 | -0.022 | -0.009 | 12.855 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | LEU | 0 | 0.001 | 0.008 | 15.783 | 0.982 | 0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ASP | -1 | -0.823 | -0.933 | 18.962 | -14.366 | -14.366 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | GLY | 0 | -0.001 | -0.020 | 22.076 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ASP | -1 | -0.814 | -0.879 | 25.298 | -10.924 | -10.924 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | TRP | 0 | 0.033 | 0.021 | 20.385 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | 0.010 | -0.001 | 23.828 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ARG | 1 | 0.765 | 0.855 | 25.278 | 11.164 | 11.164 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | THR | 0 | -0.003 | 0.006 | 26.731 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | THR | 0 | 0.006 | -0.004 | 23.221 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | VAL | 0 | -0.027 | -0.008 | 22.931 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | SER | 0 | -0.102 | -0.093 | 26.087 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.922 | -0.951 | 29.013 | -9.776 | -9.776 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.006 | 0.023 | 30.846 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ALA | 0 | -0.084 | -0.026 | 33.010 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | GLY | 0 | 0.033 | 0.018 | 34.930 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | PHE | 0 | 0.006 | -0.022 | 33.892 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | THR | 0 | 0.008 | -0.015 | 37.131 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ARG | 1 | 1.001 | 1.003 | 36.627 | 8.326 | 8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | GLU | -1 | -0.833 | -0.913 | 35.773 | -8.312 | -8.312 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.900 | -0.932 | 34.615 | -8.969 | -8.969 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ARG | 1 | 0.884 | 0.928 | 32.349 | 8.831 | 8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | LEU | 0 | 0.001 | 0.006 | 30.922 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.935 | 0.976 | 30.554 | 8.323 | 8.323 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | HIS | 0 | 0.027 | 0.048 | 26.094 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | LEU | 0 | 0.017 | 0.003 | 26.307 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.979 | 0.989 | 25.676 | 9.715 | 9.715 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.902 | 0.942 | 25.479 | 10.513 | 10.513 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | ILE | 0 | -0.021 | -0.008 | 21.417 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ALA | 0 | 0.020 | 0.010 | 21.192 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | TRP | 0 | 0.001 | -0.003 | 21.074 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ILE | 0 | -0.013 | 0.010 | 18.473 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ALA | 0 | 0.023 | 0.001 | 16.890 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | ARG | 1 | 0.738 | 0.850 | 16.152 | 12.283 | 12.283 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | LEU | 0 | -0.039 | -0.027 | 16.697 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | LEU | 0 | 0.024 | 0.020 | 13.151 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.053 | 0.032 | 12.118 | -1.416 | -1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ARG | 1 | 0.851 | 0.929 | 12.295 | 13.731 | 13.731 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ASN | 0 | -0.112 | -0.071 | 12.112 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | GLY | 0 | 0.065 | 0.043 | 8.245 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | VAL | 0 | -0.082 | -0.029 | 7.143 | -4.102 | -4.102 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ILE | 0 | 0.011 | 0.007 | 5.639 | 2.122 | 2.122 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | VAL | 0 | -0.007 | -0.012 | 9.570 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | ILE | 0 | -0.002 | 0.008 | 10.785 | 0.896 | 0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | CYS | 0 | -0.029 | -0.010 | 14.664 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | SER | 0 | -0.013 | 0.000 | 18.459 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | PHE | 0 | 0.072 | 0.019 | 21.050 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | VAL | 0 | -0.032 | 0.003 | 24.623 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | SER | 0 | 0.018 | -0.009 | 26.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | PRO | 0 | 0.046 | 0.020 | 28.721 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | TYR | 0 | -0.059 | -0.056 | 31.296 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LYS | 1 | 0.894 | 0.930 | 30.298 | 9.091 | 9.091 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | GLN | 0 | 0.014 | 0.008 | 30.301 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | ALA | 0 | 0.007 | 0.000 | 30.475 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.813 | 0.891 | 25.569 | 11.078 | 11.078 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ASN | 0 | 0.002 | 0.001 | 26.085 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | MET | 0 | -0.097 | -0.036 | 27.387 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | VAL | 0 | 0.003 | -0.002 | 22.639 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.800 | 0.886 | 21.758 | 13.437 | 13.437 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | ARG | 1 | 0.946 | 0.974 | 22.964 | 10.259 | 10.259 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ILE | 0 | -0.028 | 0.000 | 22.745 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | VAL | 0 | 0.009 | -0.007 | 17.941 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | GLU | -1 | -0.802 | -0.916 | 19.838 | -14.150 | -14.150 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | GLU | -1 | -0.874 | -0.885 | 21.466 | -11.926 | -11.926 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | GLU | -1 | -0.856 | -0.908 | 18.285 | -14.440 | -14.440 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | GLY | 0 | 0.011 | 0.002 | 18.902 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | ILE | 0 | -0.086 | -0.033 | 14.336 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | PRO | 0 | 0.034 | 0.016 | 13.708 | 0.888 | 0.888 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PHE | 0 | 0.016 | 0.000 | 15.863 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | LEU | 0 | -0.008 | -0.009 | 13.888 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | GLU | -1 | -0.817 | -0.900 | 17.962 | -12.781 | -12.781 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | ILE | 0 | 0.001 | 0.000 | 16.914 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | 0.019 | -0.001 | 20.614 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | VAL | 0 | -0.018 | 0.001 | 21.538 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | LYS | 1 | 0.832 | 0.897 | 24.149 | 10.923 | 10.923 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | ALA | 0 | 0.020 | 0.003 | 27.580 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | SER | 0 | -0.016 | 0.001 | 30.307 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | LEU | 0 | 0.029 | -0.009 | 33.909 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | GLU | -1 | -0.868 | -0.934 | 35.848 | -7.922 | -7.922 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | GLU | -1 | -0.795 | -0.873 | 32.662 | -9.412 | -9.412 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | VAL | 0 | -0.053 | -0.034 | 30.869 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.034 | -0.013 | 33.516 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ARG | 1 | 0.822 | 0.902 | 36.614 | 8.597 | 8.597 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ARG | 1 | 0.801 | 0.897 | 28.398 | 10.718 | 10.718 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ASP | -1 | -0.864 | -0.926 | 33.328 | -9.452 | -9.452 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | PRO | 0 | 0.052 | 0.028 | 35.443 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | LYS | 1 | 0.946 | 0.965 | 37.272 | 8.602 | 8.602 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | GLY | 0 | 0.008 | 0.005 | 35.593 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | LEU | 0 | -0.013 | 0.002 | 36.593 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | TYR | 0 | 0.027 | 0.000 | 38.819 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | LYS | 1 | 0.934 | 0.978 | 36.798 | 8.784 | 8.784 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | LYS | 1 | 0.872 | 0.923 | 33.503 | 9.473 | 9.473 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.031 | 0.012 | 39.297 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | LEU | 0 | -0.034 | -0.011 | 42.721 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | LYS | 1 | 0.794 | 0.888 | 38.422 | 8.440 | 8.440 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.040 | 0.019 | 42.783 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.871 | -0.888 | 36.294 | -8.963 | -8.963 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | 0.066 | 0.029 | 38.076 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | GLU | -1 | -0.903 | -0.950 | 38.922 | -7.846 | -7.846 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASN | 0 | -0.048 | -0.034 | 34.491 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | PHE | 0 | 0.038 | 0.019 | 33.786 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | THR | 0 | 0.018 | -0.018 | 33.316 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLY | 0 | -0.070 | -0.024 | 35.177 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ILE | 0 | -0.021 | -0.010 | 35.866 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | THR | 0 | -0.008 | -0.020 | 38.313 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ASP | -1 | -0.865 | -0.892 | 35.954 | -8.586 | -8.586 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PRO | 0 | 0.017 | 0.017 | 35.934 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | TYR | 0 | -0.034 | -0.030 | 27.276 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLU | -1 | -0.844 | -0.915 | 32.891 | -9.053 | -9.053 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | PRO | 0 | 0.004 | -0.007 | 30.069 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | PRO | 0 | -0.022 | -0.014 | 25.790 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | GLU | -1 | -0.795 | -0.874 | 28.631 | -9.516 | -9.516 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ASN | 0 | -0.058 | -0.043 | 27.256 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | PRO | 0 | -0.024 | 0.013 | 23.500 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | GLN | 0 | 0.062 | 0.039 | 19.117 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LEU | 0 | 0.015 | 0.011 | 17.375 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | VAL | 0 | -0.012 | -0.004 | 21.158 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.021 | -0.011 | 18.413 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | ASP | -1 | -0.717 | -0.844 | 22.842 | -10.657 | -10.657 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | THR | 0 | -0.029 | -0.029 | 24.151 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | GLU | -1 | -0.845 | -0.924 | 26.434 | -9.853 | -9.853 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | -0.032 | -0.012 | 28.372 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ASN | 0 | -0.053 | -0.019 | 24.131 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | THR | 0 | 0.025 | 0.005 | 23.080 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ILE | 0 | 0.016 | -0.006 | 19.695 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLU | -1 | -0.788 | -0.873 | 18.753 | -15.553 | -15.553 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 0 | 0.003 | 0.005 | 18.284 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ASN | 0 | 0.018 | -0.011 | 18.939 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | VAL | 0 | -0.006 | -0.003 | 14.068 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | SER | 0 | 0.004 | 0.009 | 14.281 | -2.035 | -2.035 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | TYR | 0 | 0.010 | 0.009 | 14.657 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | -0.006 | -0.015 | 13.749 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | TYR | 0 | -0.012 | -0.028 | 6.456 | 1.458 | 1.458 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | SER | 0 | -0.011 | -0.003 | 10.565 | -2.297 | -2.297 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | LEU | 0 | -0.022 | 0.006 | 12.513 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | VAL | 0 | 0.009 | -0.012 | 8.244 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | LYS | 1 | 0.829 | 0.893 | 3.891 | 59.599 | 59.694 | -0.001 | -0.008 | -0.085 | 0.000 |
176 | A | 183 | ALA | 0 | -0.030 | -0.001 | 8.807 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | VAL | 0 | -0.040 | -0.020 | 11.630 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | ILE | 0 | -0.076 | -0.030 | 5.393 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLU | -1 | -0.996 | -0.985 | 6.866 | -30.985 | -30.985 | 0.000 | 0.000 | 0.000 | 0.000 |