![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 9GN72
Calculation Name: 3VZH-A-Xray318
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3VZH
Chain ID: A
UniProt ID: Q99YS3
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 | 207 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2418419.36451 |
---|---|
FMO2-HF: Nuclear repulsion | 2336235.387453 |
FMO2-HF: Total energy | -82183.977057 |
FMO2-MP2: Total energy | -82425.039527 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016150/ligand_interaction/ligand_F016150.png)
Ligand Interaction
![ligand interaction](./Kdata/F016150/ligand_interaction/ligand_interaction_F016150.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:-1:GLY )
Summations of interaction energy for
fragment #1(A:-1: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. |
1.298 | 2.774 | -0.005 | -0.773 | -0.698 | 0.004 |
Interaction energy analysis for fragmet #1(A:-1: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 | 1 | MET | 0 | 0.001 | 0.001 | 3.820 | 0.370 | 1.846 | -0.005 | -0.773 | -0.698 | 0.004 |
4 | A | 2 | TYR | 0 | -0.016 | -0.011 | 6.132 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 3 | ARG | 1 | 0.825 | 0.895 | 9.029 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 4 | SER | 0 | -0.049 | -0.021 | 12.363 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 5 | ARG | 1 | 0.888 | 0.906 | 15.776 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 6 | ASP | -1 | -0.857 | -0.901 | 18.437 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 7 | PHE | 0 | -0.050 | -0.027 | 19.862 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 8 | TYR | 0 | 0.038 | 0.014 | 23.651 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 9 | VAL | 0 | 0.006 | 0.002 | 27.104 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 10 | ARG | 1 | 1.028 | 1.018 | 29.948 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 11 | VAL | 0 | -0.016 | -0.014 | 31.368 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 12 | SER | 0 | -0.040 | -0.021 | 34.340 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 13 | GLY | 0 | 0.096 | 0.028 | 37.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 14 | GLN | 0 | 0.023 | 0.023 | 40.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 15 | ARG | 1 | 0.927 | 0.975 | 42.359 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 16 | ALA | 0 | 0.032 | 0.016 | 37.477 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 17 | LEU | 0 | 0.000 | -0.007 | 38.164 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 18 | PHE | 0 | -0.017 | 0.001 | 33.677 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 19 | THR | 0 | 0.057 | 0.024 | 35.526 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 20 | ASN | 0 | 0.040 | 0.009 | 33.847 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 21 | PRO | 0 | -0.055 | -0.025 | 31.748 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 22 | ALA | 0 | 0.033 | 0.008 | 33.366 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 23 | THR | 0 | 0.018 | 0.022 | 35.928 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 24 | LYS | 1 | 0.979 | 0.975 | 38.346 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 25 | GLY | 0 | 0.020 | 0.017 | 40.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 26 | GLY | 0 | 0.044 | 0.032 | 41.328 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 27 | SER | 0 | -0.102 | -0.062 | 41.539 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 28 | GLU | -1 | -0.963 | -0.975 | 42.522 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 29 | ARG | 1 | 0.946 | 0.984 | 40.169 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 30 | SER | 0 | 0.012 | 0.004 | 42.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 31 | SER | 0 | -0.013 | -0.010 | 38.538 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 32 | TYR | 0 | 0.018 | 0.018 | 33.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 33 | SER | 0 | 0.031 | 0.016 | 37.517 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 34 | VAL | 0 | 0.027 | 0.016 | 32.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 35 | PRO | 0 | -0.011 | -0.004 | 30.735 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 36 | THR | 0 | 0.056 | 0.042 | 29.361 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 37 | ARG | 1 | 0.915 | 0.944 | 18.581 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 38 | GLN | 0 | 0.011 | 0.006 | 24.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 39 | ALA | 0 | 0.007 | 0.013 | 26.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 40 | LEU | 0 | 0.019 | 0.005 | 26.407 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 41 | ASN | 0 | -0.021 | -0.024 | 22.486 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 42 | GLY | 0 | 0.006 | 0.006 | 24.930 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 43 | ILE | 0 | 0.022 | 0.024 | 27.981 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 44 | VAL | 0 | -0.009 | -0.011 | 23.170 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 45 | ASP | -1 | -0.874 | -0.944 | 23.195 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 46 | ALA | 0 | -0.083 | -0.027 | 25.692 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 47 | ILE | 0 | 0.003 | 0.012 | 27.251 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 48 | TYR | 0 | -0.050 | -0.074 | 22.435 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 49 | TYR | 0 | 0.068 | 0.052 | 21.587 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 50 | LYS | 1 | 0.881 | 0.931 | 21.120 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 51 | PRO | 0 | 0.001 | 0.019 | 20.576 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 52 | THR | 0 | -0.026 | -0.052 | 16.206 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 53 | PHE | 0 | -0.032 | -0.012 | 15.722 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 54 | THR | 0 | 0.012 | 0.011 | 15.344 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 55 | ASN | 0 | -0.026 | -0.021 | 16.665 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 56 | ILE | 0 | -0.027 | -0.012 | 14.955 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 57 | VAL | 0 | 0.057 | 0.024 | 18.472 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 58 | THR | 0 | -0.069 | -0.043 | 18.376 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 59 | GLU | -1 | -0.815 | -0.881 | 21.249 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 60 | VAL | 0 | -0.019 | -0.001 | 24.857 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 61 | LYS | 1 | 0.908 | 0.974 | 28.452 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 62 | VAL | 0 | 0.011 | -0.018 | 31.696 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 63 | ILE | 0 | -0.019 | 0.013 | 34.687 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 64 | ASN | 0 | 0.046 | 0.009 | 37.462 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 65 | GLN | 0 | -0.003 | -0.003 | 40.197 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 66 | ILE | 0 | -0.021 | -0.016 | 38.374 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 67 | GLN | 0 | -0.016 | 0.004 | 42.197 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 68 | THR | 0 | 0.004 | -0.019 | 43.559 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 69 | GLU | -1 | -0.960 | -0.971 | 45.913 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 70 | LEU | 0 | -0.017 | 0.005 | 47.360 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 71 | GLN | 0 | 0.011 | 0.002 | 48.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 72 | GLY | 0 | -0.001 | 0.004 | 50.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 73 | VAL | 0 | -0.040 | -0.020 | 49.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 74 | ARG | 1 | 0.961 | 0.962 | 52.829 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 75 | NME | 0 | 0.029 | 0.024 | 55.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ACE | 0 | 0.048 | 0.011 | 49.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | SER | 0 | -0.053 | -0.035 | 50.472 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | TYR | 0 | 0.025 | 0.025 | 49.773 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | VAL | 0 | 0.003 | 0.021 | 44.205 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | SER | 0 | -0.044 | -0.021 | 45.011 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | TYR | 0 | -0.073 | -0.103 | 42.364 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | LEU | 0 | 0.024 | 0.013 | 38.061 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | SER | 0 | -0.013 | -0.033 | 42.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | ASP | -1 | -0.935 | -0.959 | 43.318 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | VAL | 0 | 0.011 | 0.030 | 37.985 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | VAL | 0 | 0.033 | -0.004 | 36.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | TYR | 0 | 0.001 | -0.009 | 32.143 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | LEU | 0 | 0.029 | 0.030 | 31.229 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | ILE | 0 | -0.048 | -0.024 | 25.488 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | LYS | 1 | 1.005 | 1.019 | 21.328 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | PHE | 0 | -0.041 | -0.041 | 21.142 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | HIS | 0 | 0.031 | 0.035 | 14.153 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | PHE | 0 | 0.042 | 0.012 | 15.738 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | VAL | 0 | 0.053 | 0.034 | 11.186 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | TRP | 0 | 0.023 | -0.005 | 9.595 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | ASN | 0 | 0.032 | 0.017 | 11.849 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | GLU | -1 | -0.846 | -0.932 | 8.525 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ASP | -1 | -0.895 | -0.940 | 11.858 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | ARG | 1 | 0.691 | 0.810 | 14.872 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | LYS | 1 | 0.962 | 0.971 | 9.659 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | ASP | -1 | -0.792 | -0.865 | 14.645 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | LEU | 0 | -0.055 | -0.017 | 17.121 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | ASN | 0 | 0.041 | 0.014 | 11.891 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | SER | 0 | -0.003 | -0.005 | 14.906 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | ASP | -1 | -0.756 | -0.856 | 17.518 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | ARG | 1 | 0.845 | 0.946 | 9.826 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | LEU | 0 | -0.032 | -0.016 | 14.414 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | PRO | 0 | 0.066 | 0.020 | 13.626 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | ALA | 0 | 0.064 | 0.038 | 16.439 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | LYS | 1 | 0.856 | 0.926 | 19.826 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | HIS | 0 | -0.013 | -0.006 | 17.822 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | GLU | -1 | -0.813 | -0.906 | 17.837 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | ALA | 0 | 0.042 | 0.032 | 21.077 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | ILE | 0 | -0.092 | -0.047 | 24.056 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | MET | 0 | 0.005 | 0.040 | 22.047 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | GLU | -1 | -0.800 | -0.872 | 24.456 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | ARG | 1 | 0.914 | 0.953 | 26.783 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | SER | 0 | -0.089 | -0.068 | 27.672 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | ILE | 0 | 0.017 | 0.023 | 25.844 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | ARG | 1 | 0.879 | 0.951 | 29.965 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | LYS | 1 | 0.865 | 0.936 | 32.410 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | GLY | 0 | 0.073 | 0.053 | 33.721 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | GLY | 0 | -0.048 | -0.017 | 31.030 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ARG | 1 | 0.806 | 0.884 | 28.486 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | ARG | 1 | 0.892 | 0.953 | 28.869 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | ASP | -1 | -0.848 | -0.914 | 33.402 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | VAL | 0 | -0.011 | -0.004 | 32.114 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | PHE | 0 | -0.012 | -0.005 | 34.033 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | LEU | 0 | 0.005 | 0.006 | 34.074 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | GLY | 0 | -0.028 | -0.020 | 34.096 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | THR | 0 | -0.061 | -0.042 | 35.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | ARG | 1 | 0.953 | 0.963 | 35.504 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | GLU | -1 | -0.780 | -0.833 | 39.417 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | CYS | 0 | -0.078 | -0.011 | 39.284 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | LEU | 0 | 0.017 | 0.006 | 38.845 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | GLY | 0 | -0.007 | -0.010 | 36.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | LEU | 0 | -0.029 | 0.005 | 37.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | VAL | 0 | -0.043 | -0.030 | 31.417 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | ASP | -1 | -0.854 | -0.933 | 34.241 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | ASP | -1 | -0.874 | -0.966 | 30.506 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ILE | 0 | -0.006 | 0.017 | 30.363 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | SER | 0 | 0.039 | 0.017 | 29.420 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | GLN | 0 | -0.052 | -0.053 | 24.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | GLU | -1 | -0.892 | -0.946 | 28.095 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | GLU | -1 | -0.887 | -0.936 | 31.246 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | TYR | 0 | -0.088 | -0.074 | 27.012 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | GLU | -1 | -0.913 | -0.945 | 26.606 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | THR | 0 | -0.057 | -0.035 | 30.904 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | THR | 0 | -0.046 | -0.019 | 34.290 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | VAL | 0 | -0.039 | -0.024 | 35.588 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | SER | 0 | -0.031 | -0.035 | 35.905 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | TYR | 0 | 0.026 | 0.002 | 37.877 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | TYR | 0 | 0.007 | 0.002 | 37.822 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | ASN | 0 | -0.018 | -0.009 | 37.362 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | GLY | 0 | 0.008 | 0.007 | 38.052 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | VAL | 0 | -0.016 | 0.004 | 39.031 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | ASN | 0 | -0.024 | -0.032 | 34.968 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ILE | 0 | 0.013 | 0.005 | 36.090 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | ASP | -1 | -0.869 | -0.931 | 34.678 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | LEU | 0 | -0.018 | -0.014 | 33.868 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | GLY | 0 | 0.024 | 0.024 | 34.968 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | ILE | 0 | -0.051 | -0.033 | 31.292 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | MET | 0 | -0.022 | -0.004 | 30.833 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | PHE | 0 | -0.017 | -0.022 | 28.395 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | HIS | 0 | -0.007 | 0.026 | 21.296 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | SER | 0 | -0.055 | -0.080 | 23.131 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | PHE | 0 | 0.015 | 0.006 | 25.277 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | ALA | 0 | 0.003 | 0.030 | 21.257 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | TYR | 0 | -0.007 | -0.011 | 21.754 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | PRO | 0 | 0.010 | 0.015 | 21.270 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | LYS | 1 | 0.935 | 0.939 | 21.570 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | ASP | -1 | -0.755 | -0.845 | 23.036 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | LYS | 1 | 0.815 | 0.887 | 24.653 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | LYS | 1 | 0.893 | 0.955 | 26.246 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | THR | 0 | 0.053 | 0.028 | 27.837 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | PRO | 0 | 0.017 | 0.014 | 26.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | LEU | 0 | -0.028 | -0.023 | 22.781 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | LYS | 1 | 0.979 | 0.989 | 21.557 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | SER | 0 | 0.016 | 0.011 | 25.949 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | TYR | 0 | 0.033 | 0.018 | 20.723 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | PHE | 0 | 0.008 | 0.001 | 25.982 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | THR | 0 | 0.007 | -0.003 | 25.369 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | LYS | 1 | 0.940 | 1.000 | 28.206 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | THR | 0 | -0.031 | -0.008 | 28.776 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | VAL | 0 | -0.022 | -0.018 | 29.976 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | MET | 0 | -0.008 | 0.027 | 30.685 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | LYS | 1 | 0.947 | 0.961 | 28.690 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | ASN | 0 | 0.022 | 0.022 | 32.791 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | GLY | 0 | 0.062 | 0.023 | 34.820 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | VAL | 0 | -0.019 | 0.004 | 28.288 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | ILE | 0 | -0.001 | -0.004 | 27.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | THR | 0 | -0.012 | -0.010 | 22.713 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | PHE | 0 | -0.064 | -0.051 | 22.338 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | LYS | 1 | 1.019 | 1.033 | 20.810 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | ALA | 0 | 0.027 | 0.015 | 16.550 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | GLN | 0 | -0.008 | -0.039 | 18.527 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | SER | 0 | -0.029 | -0.019 | 16.470 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | GLU | -1 | -0.915 | -0.951 | 16.863 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | CYS | 0 | -0.134 | -0.056 | 20.305 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | ASP | -1 | -0.830 | -0.924 | 23.706 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | ILE | 0 | -0.011 | 0.002 | 26.874 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | VAL | 0 | 0.010 | 0.002 | 23.372 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | ASN | 0 | -0.042 | -0.017 | 26.515 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | THR | 0 | -0.017 | -0.018 | 27.109 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | NME | 0 | 0.023 | 0.022 | 28.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |