![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: M9MGZ
Calculation Name: 2D3V-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2D3V
Chain ID: A
UniProt ID: A6NI73
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1864007.233107 |
---|---|
FMO2-HF: Nuclear repulsion | 1791441.955456 |
FMO2-HF: Total energy | -72565.277651 |
FMO2-MP2: Total energy | -72777.252157 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039422/ligand_interaction/ligand_F039422.png)
Ligand Interaction
![ligand interaction](./Kdata/F039422/ligand_interaction/ligand_interaction_F039422.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:3:LEU)
Summations of interaction energy for
fragment #1(A:3:LEU)
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. |
-4.604 | -0.277 | 1.859 | -2.54 | -3.646 | -0.003 |
Interaction energy analysis for fragmet #1(A:3:LEU)
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 | 5 | LYS | 1 | 0.873 | 0.923 | 3.828 | -0.188 | 2.344 | -0.019 | -1.319 | -1.194 | 0.007 |
4 | A | 6 | ALA | 0 | 0.005 | 0.007 | 6.226 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | THR | 0 | -0.048 | -0.019 | 9.797 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | LEU | 0 | 0.017 | 0.000 | 12.818 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | TRP | 0 | -0.068 | -0.047 | 15.763 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ALA | 0 | 0.022 | 0.003 | 19.327 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | GLU | -1 | -0.828 | -0.862 | 22.946 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | PRO | 0 | 0.036 | -0.002 | 25.988 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLY | 0 | 0.046 | 0.007 | 25.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | SER | 0 | -0.010 | -0.003 | 23.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | VAL | 0 | 0.012 | 0.013 | 25.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ILE | 0 | -0.020 | -0.004 | 28.721 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | SER | 0 | 0.049 | 0.031 | 31.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ARG | 1 | 0.898 | 0.946 | 34.602 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLY | 0 | -0.053 | -0.026 | 35.273 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ASN | 0 | -0.013 | -0.001 | 34.365 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | SER | 0 | -0.031 | -0.029 | 31.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | VAL | 0 | -0.013 | -0.001 | 26.085 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | THR | 0 | -0.053 | -0.027 | 24.305 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ILE | 0 | 0.036 | 0.026 | 19.698 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ARG | 1 | 0.822 | 0.899 | 19.948 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | CYS | 0 | 0.005 | 0.013 | 13.157 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | GLN | 0 | -0.023 | -0.010 | 13.932 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | GLY | 0 | 0.048 | 0.017 | 11.178 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | THR | 0 | -0.049 | -0.058 | 9.114 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | LEU | 0 | 0.016 | -0.007 | 12.266 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | GLU | -1 | -0.856 | -0.903 | 11.582 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ALA | 0 | -0.052 | -0.003 | 12.688 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | GLN | 0 | -0.046 | -0.045 | 13.762 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLU | -1 | -0.820 | -0.902 | 14.977 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | TYR | 0 | -0.049 | -0.050 | 13.676 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ARG | 1 | 0.911 | 0.948 | 14.514 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LEU | 0 | -0.023 | -0.003 | 14.960 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | VAL | 0 | 0.023 | 0.004 | 15.097 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | LYS | 1 | 0.866 | 0.939 | 17.644 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | GLU | -1 | -0.774 | -0.853 | 17.919 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | GLY | 0 | -0.003 | -0.004 | 20.425 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | SER | 0 | -0.050 | -0.026 | 21.827 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | PRO | 0 | -0.011 | -0.007 | 20.770 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | GLU | -1 | -0.941 | -0.954 | 19.934 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | PRO | 0 | -0.065 | -0.052 | 18.190 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | TRP | 0 | 0.005 | 0.008 | 20.000 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | ASP | -1 | -0.829 | -0.916 | 20.407 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | THR | 0 | -0.089 | -0.059 | 18.634 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | GLN | 0 | 0.007 | 0.007 | 19.116 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | ASN | 0 | 0.000 | -0.007 | 18.828 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | PRO | 0 | -0.025 | 0.012 | 18.529 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | LEU | 0 | 0.013 | -0.019 | 21.247 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | GLU | -1 | -0.925 | -0.978 | 22.165 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | PRO | 0 | 0.011 | 0.037 | 20.411 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | LYS | 1 | 0.900 | 0.955 | 16.890 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ASN | 0 | 0.016 | 0.018 | 15.069 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LYS | 1 | 0.886 | 0.938 | 15.878 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | ALA | 0 | 0.048 | 0.049 | 17.672 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | ARG | 1 | 0.914 | 0.949 | 19.278 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | PHE | 0 | 0.006 | 0.003 | 17.772 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | SER | 0 | 0.004 | 0.000 | 23.192 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ILE | 0 | 0.022 | 0.010 | 25.439 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | PRO | 0 | 0.005 | -0.004 | 28.859 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | SER | 0 | 0.001 | 0.010 | 32.505 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | MET | 0 | -0.012 | 0.012 | 28.155 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | THR | 0 | 0.015 | -0.012 | 31.556 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLU | -1 | -0.805 | -0.929 | 31.306 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | HIS | 0 | -0.009 | -0.005 | 30.269 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | HIS | 0 | 0.104 | 0.073 | 27.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | 0.005 | 0.045 | 26.062 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLY | 0 | 0.003 | -0.014 | 24.459 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | ARG | 1 | 0.786 | 0.859 | 17.709 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | TYR | 0 | -0.037 | -0.036 | 18.367 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ARG | 1 | 0.865 | 0.924 | 12.147 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | TYR | 0 | 0.028 | 0.020 | 9.034 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | TYR | 0 | 0.048 | 0.017 | 7.645 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | TYR | 0 | 0.039 | 0.029 | 9.661 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | SER | 0 | -0.001 | -0.006 | 9.138 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | PRO | 0 | 0.051 | 0.017 | 11.107 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ALA | 0 | -0.032 | 0.000 | 6.384 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLY | 0 | 0.005 | 0.013 | 6.831 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | TRP | 0 | -0.066 | -0.049 | 8.200 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | -0.046 | -0.016 | 5.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLU | -1 | -0.875 | -0.948 | 2.391 | -4.361 | -2.602 | 1.879 | -1.219 | -2.419 | -0.010 |
83 | A | 86 | PRO | 0 | -0.025 | -0.012 | 5.019 | 0.179 | 0.215 | -0.001 | -0.002 | -0.033 | 0.000 |
84 | A | 87 | SER | 0 | -0.025 | -0.012 | 8.301 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ASP | -1 | -0.847 | -0.917 | 10.594 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | PRO | 0 | -0.053 | -0.020 | 12.343 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | LEU | 0 | 0.013 | 0.017 | 15.540 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLU | -1 | -0.861 | -0.917 | 18.513 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | LEU | 0 | -0.039 | -0.017 | 21.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | 0.018 | 0.000 | 24.515 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | VAL | 0 | -0.011 | 0.014 | 27.986 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | THR | 0 | -0.019 | -0.007 | 31.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | GLY | 0 | 0.083 | 0.018 | 34.580 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | PHE | 0 | -0.054 | -0.022 | 34.648 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | TYR | 0 | -0.046 | -0.027 | 35.282 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ASN | 0 | 0.039 | 0.009 | 40.722 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LYS | 1 | 0.864 | 0.943 | 41.632 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | PRO | 0 | -0.054 | -0.011 | 39.782 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | THR | 0 | -0.018 | -0.014 | 43.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | LEU | 0 | 0.029 | -0.011 | 40.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | SER | 0 | 0.002 | 0.004 | 43.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ALA | 0 | 0.026 | 0.024 | 45.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | VAL | 0 | 0.039 | 0.019 | 42.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | THR | 0 | -0.042 | -0.039 | 42.261 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | LEU | 0 | 0.006 | 0.013 | 39.918 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | GLN | 0 | 0.015 | -0.003 | 41.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | CYS | 0 | -0.051 | 0.000 | 36.741 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | GLY | 0 | 0.032 | 0.002 | 41.734 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | SER | 0 | -0.016 | -0.018 | 43.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | ARG | 1 | 0.963 | 0.984 | 45.202 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | LEU | 0 | -0.034 | 0.001 | 42.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | ARG | 1 | 0.867 | 0.921 | 37.941 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | PHE | 0 | 0.001 | 0.019 | 37.981 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | ASP | -1 | -0.757 | -0.834 | 34.944 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | ARG | 1 | 0.908 | 0.958 | 27.187 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | PHE | 0 | -0.020 | -0.007 | 34.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | ILE | 0 | -0.014 | -0.008 | 30.596 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | LEU | 0 | 0.012 | 0.020 | 33.536 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | THR | 0 | -0.021 | -0.035 | 31.446 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | GLU | -1 | -0.806 | -0.904 | 32.792 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | GLU | -1 | -0.830 | -0.906 | 33.194 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | GLY | 0 | -0.011 | -0.025 | 33.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | ASP | -1 | -0.897 | -0.916 | 35.048 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | HIS | 0 | -0.056 | -0.030 | 32.623 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | LYS | 1 | 0.929 | 0.957 | 25.865 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | LEU | 0 | -0.006 | -0.004 | 27.413 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | SER | 0 | -0.040 | -0.022 | 27.761 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | TRP | 0 | 0.043 | 0.039 | 29.234 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | THR | 0 | -0.015 | -0.011 | 29.100 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | LEU | 0 | -0.004 | 0.006 | 31.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | ASP | -1 | -0.766 | -0.855 | 32.358 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | SER | 0 | -0.076 | -0.050 | 34.889 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | GLN | 0 | 0.000 | -0.007 | 38.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | LEU | 0 | 0.017 | 0.005 | 41.501 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | THR | 0 | 0.021 | 0.014 | 44.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | PRO | 0 | 0.043 | 0.012 | 47.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | SER | 0 | -0.024 | -0.008 | 50.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | GLY | 0 | -0.030 | -0.015 | 48.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | GLN | 0 | -0.022 | -0.001 | 47.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | PHE | 0 | 0.048 | 0.021 | 41.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | GLN | 0 | -0.004 | -0.026 | 42.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | ALA | 0 | 0.046 | 0.025 | 37.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | LEU | 0 | -0.023 | -0.013 | 39.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | PHE | 0 | 0.036 | 0.002 | 34.253 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | PRO | 0 | -0.001 | 0.003 | 37.320 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | VAL | 0 | 0.004 | 0.020 | 37.388 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | GLY | 0 | 0.017 | -0.005 | 37.160 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 162 | PRO | 0 | -0.039 | 0.007 | 37.322 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 163 | VAL | 0 | 0.048 | 0.020 | 40.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 164 | THR | 0 | 0.017 | -0.001 | 41.345 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 165 | PRO | 0 | -0.013 | -0.010 | 43.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 166 | SER | 0 | -0.026 | -0.020 | 41.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 167 | HIS | 0 | 0.003 | 0.000 | 37.497 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 168 | ARG | 1 | 0.910 | 0.967 | 40.021 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 169 | TRP | 0 | -0.019 | -0.004 | 34.785 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 170 | MET | 0 | 0.004 | -0.008 | 38.379 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 171 | LEU | 0 | 0.033 | 0.019 | 36.519 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 172 | ARG | 1 | 0.844 | 0.919 | 37.398 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 174 | TYR | 0 | 0.056 | 0.031 | 34.024 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 175 | GLY | 0 | 0.046 | 0.018 | 36.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 176 | SER | 0 | -0.003 | -0.004 | 32.713 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 177 | ARG | 1 | 0.862 | 0.903 | 34.208 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 178 | ARG | 1 | 0.780 | 0.847 | 31.035 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 179 | HIS | 0 | -0.004 | 0.002 | 30.752 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 180 | ILE | 0 | -0.009 | -0.001 | 29.859 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 181 | LEU | 0 | 0.023 | 0.012 | 26.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 182 | GLN | 0 | -0.046 | -0.026 | 24.900 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 183 | VAL | 0 | 0.016 | 0.019 | 28.365 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 184 | TRP | 0 | -0.015 | -0.026 | 28.658 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 185 | SER | 0 | -0.034 | -0.031 | 34.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 186 | GLU | -1 | -0.871 | -0.945 | 37.001 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 187 | PRO | 0 | -0.014 | 0.017 | 37.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 188 | SER | 0 | -0.005 | -0.012 | 39.142 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 189 | ASP | -1 | -0.861 | -0.931 | 41.657 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 190 | LEU | 0 | -0.030 | -0.002 | 40.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 191 | LEU | 0 | -0.024 | -0.012 | 42.156 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 192 | GLU | -1 | -0.908 | -0.949 | 42.359 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 193 | ILE | 0 | -0.048 | -0.005 | 42.862 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 194 | PRO | 0 | -0.020 | -0.028 | 43.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 195 | VAL | 0 | 0.020 | 0.008 | 46.895 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |