![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6YGQZ
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 | OptAll |
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 | -1946500.648503 |
---|---|
FMO2-HF: Nuclear repulsion | 1876438.416957 |
FMO2-HF: Total energy | -70062.231546 |
FMO2-MP2: Total energy | -70270.292753 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F034152/ligand_interaction/ligand_F034152.png)
Ligand Interaction
![ligand interaction](./Kdata/F034152/ligand_interaction/ligand_interaction_F034152.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. |
-163.989 | -162.13 | 42.61 | -19.498 | -24.973 | -0.215 |
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 | 0.042 | 0.030 | 3.158 | -6.224 | -2.239 | 0.096 | -2.034 | -2.047 | -0.001 |
4 | A | 11 | GLU | -1 | -0.848 | -0.917 | 5.288 | -18.762 | -18.732 | -0.001 | -0.001 | -0.028 | 0.000 |
5 | A | 12 | LYS | 1 | 0.825 | 0.911 | 8.910 | 22.811 | 22.811 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 13 | GLY | 0 | 0.009 | 0.022 | 8.788 | -3.169 | -3.169 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ILE | 0 | -0.007 | -0.011 | 9.729 | 1.923 | 1.923 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | VAL | 0 | 0.008 | 0.005 | 12.280 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | VAL | 0 | -0.005 | 0.002 | 12.064 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | TRP | 0 | 0.010 | -0.006 | 15.272 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | LEU | 0 | -0.002 | 0.004 | 16.663 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | THR | 0 | 0.002 | -0.003 | 20.243 | 0.780 | 0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLY | 0 | 0.061 | 0.024 | 23.989 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | LEU | 0 | 0.015 | 0.028 | 26.809 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | PRO | 0 | 0.003 | -0.007 | 27.947 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | GLY | 0 | 0.040 | 0.015 | 28.440 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | SER | 0 | -0.053 | -0.023 | 25.865 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | GLY | 0 | 0.071 | 0.032 | 24.024 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | LYS | 1 | 0.800 | 0.901 | 21.117 | 11.905 | 11.905 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | THR | 0 | 0.132 | 0.058 | 19.612 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | THR | 0 | -0.004 | 0.025 | 19.010 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | 0.005 | -0.002 | 16.715 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | 0.026 | 0.008 | 15.207 | -1.307 | -1.307 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | -0.002 | -0.009 | 14.054 | -1.544 | -1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ARG | 1 | 0.834 | 0.892 | 13.988 | 15.876 | 15.876 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | LEU | 0 | 0.027 | 0.023 | 10.034 | -1.230 | -1.230 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.033 | 0.009 | 9.749 | -3.432 | -3.432 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | ASP | -1 | -0.831 | -0.894 | 9.299 | -27.469 | -27.469 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | LEU | 0 | -0.002 | 0.002 | 8.695 | -2.100 | -2.100 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | 0.012 | 0.002 | 5.218 | -5.441 | -5.441 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | GLN | 0 | -0.033 | -0.020 | 4.480 | -10.655 | -10.554 | -0.001 | -0.010 | -0.090 | 0.000 |
32 | A | 39 | LYS | 1 | 0.812 | 0.897 | 6.355 | 23.050 | 23.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | GLU | -1 | -0.797 | -0.856 | 1.861 | -105.700 | -107.509 | 10.840 | -4.743 | -4.289 | -0.053 |
34 | A | 41 | GLY | 0 | 0.037 | 0.021 | 1.759 | -44.985 | -47.291 | 13.830 | -6.177 | -5.347 | -0.080 |
35 | A | 42 | TYR | 0 | -0.013 | -0.011 | 2.094 | -27.951 | -26.863 | 17.831 | -6.583 | -12.336 | -0.081 |
36 | A | 43 | ARG | 1 | 0.915 | 0.962 | 3.419 | 46.338 | 46.918 | 0.015 | 0.110 | -0.706 | 0.000 |
37 | A | 44 | VAL | 0 | -0.028 | -0.014 | 5.763 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | GLU | -1 | -0.877 | -0.937 | 8.921 | -20.321 | -20.321 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | VAL | 0 | -0.039 | -0.022 | 12.587 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | LEU | 0 | 0.010 | 0.022 | 15.588 | 1.073 | 1.073 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | ASP | -1 | -0.822 | -0.927 | 18.926 | -14.382 | -14.382 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | GLY | 0 | 0.001 | -0.016 | 21.941 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | ASP | -1 | -0.832 | -0.887 | 25.191 | -10.877 | -10.877 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | TRP | 0 | 0.055 | 0.020 | 20.049 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | -0.019 | -0.001 | 23.826 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | ARG | 1 | 0.775 | 0.858 | 25.446 | 11.136 | 11.136 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | THR | 0 | 0.018 | 0.014 | 26.182 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | THR | 0 | 0.010 | -0.013 | 22.799 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | VAL | 0 | -0.045 | -0.013 | 22.879 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | SER | 0 | -0.051 | -0.064 | 26.070 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | GLU | -1 | -0.930 | -0.937 | 29.144 | -9.846 | -9.846 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.004 | 0.009 | 30.998 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ALA | 0 | -0.064 | -0.016 | 32.551 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | GLY | 0 | 0.030 | 0.010 | 34.462 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | PHE | 0 | -0.018 | -0.029 | 33.866 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | THR | 0 | 0.012 | -0.010 | 36.778 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ARG | 1 | 0.983 | 1.004 | 35.852 | 8.493 | 8.493 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | GLU | -1 | -0.815 | -0.911 | 35.204 | -8.472 | -8.472 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.864 | -0.910 | 34.691 | -9.136 | -9.136 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | ARG | 1 | 0.867 | 0.920 | 31.946 | 8.813 | 8.813 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | LEU | 0 | -0.015 | -0.005 | 30.654 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.906 | 0.963 | 30.610 | 8.413 | 8.413 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | HIS | 0 | 0.016 | 0.044 | 25.865 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | LEU | 0 | -0.004 | -0.010 | 25.897 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | LYS | 1 | 0.988 | 0.990 | 25.659 | 9.706 | 9.706 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.879 | 0.923 | 25.626 | 10.589 | 10.589 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | ILE | 0 | -0.011 | -0.001 | 21.361 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | ALA | 0 | 0.002 | 0.006 | 21.234 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | TRP | 0 | 0.021 | 0.006 | 21.010 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ILE | 0 | -0.002 | 0.010 | 18.460 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | ALA | 0 | 0.024 | 0.003 | 16.802 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | ARG | 1 | 0.716 | 0.833 | 16.092 | 12.257 | 12.257 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | LEU | 0 | -0.031 | -0.025 | 16.825 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | LEU | 0 | 0.005 | 0.014 | 13.254 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.050 | 0.023 | 11.975 | -1.304 | -1.304 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ARG | 1 | 0.848 | 0.907 | 12.228 | 13.904 | 13.904 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ASN | 0 | -0.080 | -0.045 | 11.995 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | GLY | 0 | 0.047 | 0.034 | 8.079 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | VAL | 0 | -0.074 | -0.034 | 7.135 | -4.328 | -4.328 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ILE | 0 | 0.021 | 0.002 | 5.311 | 2.277 | 2.277 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | VAL | 0 | 0.002 | -0.001 | 9.587 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | ILE | 0 | 0.004 | 0.010 | 10.647 | 1.340 | 1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | CYS | 0 | -0.037 | -0.007 | 14.356 | 1.023 | 1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | SER | 0 | -0.027 | -0.030 | 18.192 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | PHE | 0 | 0.084 | 0.025 | 20.688 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | VAL | 0 | -0.021 | 0.001 | 24.455 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | SER | 0 | 0.010 | 0.003 | 25.953 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | PRO | 0 | 0.034 | 0.019 | 28.210 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | TYR | 0 | -0.032 | -0.056 | 30.896 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | LYS | 1 | 0.865 | 0.917 | 29.700 | 9.301 | 9.301 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | GLN | 0 | -0.010 | -0.004 | 29.962 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | ALA | 0 | 0.003 | -0.001 | 30.070 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ARG | 1 | 0.777 | 0.880 | 24.964 | 11.313 | 11.313 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | ASN | 0 | 0.057 | 0.017 | 25.718 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | MET | 0 | -0.113 | -0.040 | 27.650 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | VAL | 0 | 0.005 | -0.010 | 22.450 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | ARG | 1 | 0.781 | 0.873 | 21.392 | 13.610 | 13.610 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | ARG | 1 | 0.953 | 0.979 | 22.698 | 10.421 | 10.421 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ILE | 0 | -0.028 | 0.001 | 22.768 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | VAL | 0 | 0.013 | 0.004 | 17.700 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | GLU | -1 | -0.806 | -0.914 | 19.750 | -14.193 | -14.193 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | GLU | -1 | -0.895 | -0.913 | 21.280 | -11.984 | -11.984 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | GLU | -1 | -0.836 | -0.889 | 18.524 | -14.320 | -14.320 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | GLY | 0 | 0.018 | 0.008 | 18.668 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | ILE | 0 | -0.074 | -0.018 | 14.232 | -0.874 | -0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | PRO | 0 | 0.030 | 0.005 | 13.733 | 0.938 | 0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PHE | 0 | 0.017 | 0.011 | 15.623 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | LEU | 0 | -0.004 | -0.010 | 13.460 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | GLU | -1 | -0.794 | -0.881 | 17.538 | -12.985 | -12.985 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | ILE | 0 | -0.008 | -0.010 | 16.672 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | 0.012 | -0.003 | 20.337 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | VAL | 0 | -0.002 | 0.000 | 21.051 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | LYS | 1 | 0.844 | 0.906 | 23.676 | 11.095 | 11.095 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | ALA | 0 | 0.007 | 0.011 | 27.196 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | SER | 0 | -0.014 | -0.021 | 29.925 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | LEU | 0 | 0.000 | -0.023 | 33.634 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | GLU | -1 | -0.855 | -0.915 | 35.765 | -8.031 | -8.031 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | GLU | -1 | -0.773 | -0.855 | 32.147 | -9.574 | -9.574 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | VAL | 0 | -0.041 | -0.032 | 30.642 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.038 | -0.013 | 33.234 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ARG | 1 | 0.798 | 0.879 | 36.128 | 8.775 | 8.775 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ARG | 1 | 0.774 | 0.858 | 28.193 | 10.860 | 10.860 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | ASP | -1 | -0.842 | -0.917 | 33.232 | -9.443 | -9.443 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | PRO | 0 | 0.061 | 0.026 | 35.268 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | LYS | 1 | 0.933 | 0.977 | 37.137 | 8.705 | 8.705 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | GLY | 0 | 0.006 | -0.004 | 35.322 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | LEU | 0 | -0.007 | 0.007 | 36.344 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | TYR | 0 | 0.027 | 0.004 | 38.517 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | LYS | 1 | 0.926 | 0.969 | 35.992 | 8.972 | 8.972 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | LYS | 1 | 0.825 | 0.885 | 33.369 | 9.572 | 9.572 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.009 | 0.006 | 39.150 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | LEU | 0 | -0.023 | -0.011 | 42.574 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | LYS | 1 | 0.813 | 0.900 | 38.387 | 8.465 | 8.465 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | GLY | 0 | 0.027 | 0.023 | 42.612 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | GLU | -1 | -0.844 | -0.886 | 35.833 | -9.080 | -9.080 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | LEU | 0 | 0.060 | 0.040 | 37.873 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | GLU | -1 | -0.846 | -0.927 | 38.476 | -7.976 | -7.976 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | ASN | 0 | -0.083 | -0.051 | 33.352 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | PHE | 0 | 0.018 | 0.012 | 33.603 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | THR | 0 | 0.007 | -0.017 | 32.204 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | GLY | 0 | -0.034 | -0.013 | 34.593 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ILE | 0 | -0.017 | -0.008 | 35.594 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | THR | 0 | -0.009 | -0.021 | 37.640 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ASP | -1 | -0.864 | -0.882 | 35.408 | -8.718 | -8.718 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PRO | 0 | 0.014 | 0.006 | 35.224 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | TYR | 0 | -0.027 | -0.031 | 26.887 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | GLU | -1 | -0.831 | -0.908 | 32.335 | -9.158 | -9.158 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | PRO | 0 | 0.013 | -0.007 | 29.653 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | PRO | 0 | -0.017 | -0.012 | 25.414 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | GLU | -1 | -0.781 | -0.868 | 28.164 | -9.704 | -9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | ASN | 0 | -0.057 | -0.043 | 26.502 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | PRO | 0 | -0.040 | 0.008 | 22.952 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | GLN | 0 | 0.067 | 0.038 | 18.418 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | LEU | 0 | 0.002 | 0.012 | 16.882 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | VAL | 0 | -0.010 | -0.006 | 20.448 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | LEU | 0 | -0.031 | -0.010 | 17.970 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | ASP | -1 | -0.724 | -0.852 | 22.427 | -10.860 | -10.860 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | THR | 0 | -0.010 | -0.011 | 23.923 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | GLU | -1 | -0.813 | -0.874 | 26.379 | -9.894 | -9.894 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | SER | 0 | -0.029 | -0.005 | 28.429 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ASN | 0 | -0.034 | -0.016 | 23.984 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | THR | 0 | 0.008 | -0.012 | 22.822 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | ILE | 0 | 0.011 | -0.006 | 19.331 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | GLU | -1 | -0.779 | -0.858 | 18.444 | -15.761 | -15.761 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | HIS | 0 | 0.002 | 0.004 | 17.873 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | ASN | 0 | 0.009 | -0.011 | 18.345 | -0.936 | -0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | VAL | 0 | 0.011 | 0.006 | 13.859 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | SER | 0 | 0.012 | 0.018 | 13.800 | -2.158 | -2.158 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | TYR | 0 | 0.006 | 0.012 | 13.964 | -1.258 | -1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | 0.014 | -0.008 | 13.360 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | TYR | 0 | -0.024 | -0.026 | 5.622 | 1.918 | 1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | SER | 0 | -0.024 | -0.018 | 10.178 | -2.309 | -2.309 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | LEU | 0 | -0.031 | -0.003 | 11.971 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | VAL | 0 | 0.009 | -0.017 | 8.076 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | LYS | 1 | 0.841 | 0.888 | 3.548 | 62.958 | 63.148 | 0.000 | -0.060 | -0.130 | 0.000 |
176 | A | 183 | ALA | 0 | -0.022 | 0.004 | 8.443 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | VAL | 0 | -0.046 | -0.017 | 11.493 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | ILE | 0 | -0.046 | -0.010 | 5.150 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | GLU | -1 | -1.016 | -1.002 | 6.268 | -35.244 | -35.244 | 0.000 | 0.000 | 0.000 | 0.000 |