![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: G5N21
Calculation Name: 1YBF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YBF
Chain ID: A
UniProt ID: Q7MVU1
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 246 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3227589.83294 |
---|---|
FMO2-HF: Nuclear repulsion | 3130908.757529 |
FMO2-HF: Total energy | -96681.075411 |
FMO2-MP2: Total energy | -96962.647123 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032862/ligand_interaction/ligand_F032862.png)
Ligand Interaction
![ligand interaction](./Kdata/F032862/ligand_interaction/ligand_interaction_F032862.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:5:THR)
Summations of interaction energy for
fragment #1(A:5:THR)
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. |
-53.305 | -58.89 | 34.342 | -16.697 | -12.061 | -0.106 |
Interaction energy analysis for fragmet #1(A:5:THR)
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 | 7 | GLN | 0 | -0.077 | -0.035 | 2.663 | -5.386 | -1.365 | 0.874 | -2.128 | -2.768 | 0.015 |
4 | A | 8 | GLU | -1 | -0.755 | -0.855 | 1.616 | -50.226 | -60.380 | 33.464 | -14.441 | -8.869 | -0.121 |
5 | A | 9 | ILE | 0 | -0.041 | -0.015 | 3.472 | 0.635 | 1.183 | 0.004 | -0.128 | -0.424 | 0.000 |
6 | A | 10 | VAL | 0 | -0.008 | -0.014 | 5.803 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | GLU | -1 | -0.855 | -0.927 | 6.713 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | ASN | 0 | -0.012 | 0.008 | 8.467 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | TRP | 0 | 0.018 | -0.013 | 8.917 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | LEU | 0 | 0.037 | 0.037 | 11.980 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | PRO | 0 | -0.006 | 0.003 | 13.308 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ARG | 1 | 0.754 | 0.897 | 12.092 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | TYR | 0 | 0.006 | -0.007 | 13.760 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | THR | 0 | 0.011 | 0.017 | 17.892 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | GLN | 0 | -0.037 | -0.032 | 19.491 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ARG | 0 | 0.046 | 0.053 | 19.607 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | GLN | 0 | -0.005 | -0.020 | 16.268 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | -0.003 | -0.023 | 10.715 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | ILE | 0 | -0.055 | -0.024 | 15.326 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ASP | -1 | -0.833 | -0.900 | 18.259 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | PHE | 0 | -0.018 | -0.006 | 16.537 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLU | -1 | -0.855 | -0.915 | 20.015 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | PRO | 0 | -0.081 | -0.050 | 19.847 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | TYR | 0 | 0.000 | -0.013 | 20.866 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ILE | 0 | 0.021 | 0.010 | 19.322 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | LEU | 0 | 0.024 | 0.009 | 22.820 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | LEU | 0 | 0.007 | 0.007 | 20.644 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | THR | 0 | 0.003 | -0.013 | 24.780 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ASN | 0 | -0.061 | -0.034 | 26.440 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | PHE | 0 | 0.023 | 0.012 | 28.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | SER | 0 | 0.017 | -0.038 | 30.981 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | HIS | 0 | 0.015 | 0.011 | 31.939 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | TYR | 0 | -0.014 | -0.027 | 31.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | LEU | 0 | -0.007 | 0.002 | 27.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | HIS | 0 | 0.012 | 0.010 | 31.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | VAL | 0 | 0.037 | 0.022 | 34.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | PHE | 0 | -0.005 | -0.008 | 29.669 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ALA | 0 | 0.004 | -0.012 | 31.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | GLU | -1 | -0.964 | -0.991 | 33.435 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | HIS | 0 | -0.065 | -0.029 | 36.593 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | TYR | 0 | -0.074 | -0.056 | 33.229 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | GLY | 0 | -0.035 | 0.010 | 35.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | VAL | 0 | -0.044 | -0.016 | 29.779 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | PRO | 0 | -0.039 | -0.020 | 29.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ILE | 0 | 0.070 | 0.032 | 28.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | -0.007 | -0.001 | 23.671 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | GLY | 0 | 0.060 | 0.014 | 24.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | GLU | -1 | -0.938 | -0.957 | 25.203 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | HIS | 0 | -0.068 | -0.031 | 27.609 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | THR | 0 | -0.062 | -0.038 | 21.926 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | SER | 0 | -0.070 | -0.045 | 20.255 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | MET | 0 | -0.072 | -0.028 | 19.019 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | PRO | 0 | 0.014 | 0.033 | 22.667 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ASN | 0 | 0.041 | -0.003 | 22.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ALA | 0 | -0.007 | -0.005 | 25.089 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | SER | 0 | -0.058 | -0.026 | 25.037 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ALA | 0 | -0.002 | -0.012 | 27.002 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLU | -1 | -0.816 | -0.877 | 30.289 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLY | 0 | -0.002 | 0.003 | 27.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | VAL | 0 | -0.054 | -0.058 | 25.602 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | THR | 0 | 0.000 | -0.007 | 22.040 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | LEU | 0 | -0.020 | 0.007 | 24.303 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | ILE | 0 | -0.023 | -0.024 | 19.778 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | ASN | 0 | 0.023 | 0.015 | 24.004 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | PHE | 0 | -0.008 | -0.013 | 22.017 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLY | 0 | 0.048 | 0.032 | 23.561 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | MET | 0 | -0.049 | -0.032 | 25.362 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | GLY | 0 | 0.027 | 0.019 | 25.649 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | SER | 0 | 0.016 | 0.012 | 22.775 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ALA | 0 | 0.037 | 0.013 | 19.848 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ASN | 0 | -0.029 | -0.003 | 18.780 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ALA | 0 | 0.040 | 0.015 | 19.345 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | ALA | 0 | 0.019 | 0.009 | 16.341 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | THR | 0 | -0.039 | -0.023 | 14.823 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | ILE | 0 | -0.003 | -0.005 | 14.764 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | MET | 0 | -0.025 | 0.004 | 15.703 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | ASP | -1 | -0.761 | -0.831 | 11.120 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.043 | -0.029 | 10.991 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | LEU | 0 | 0.020 | 0.004 | 12.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | TRP | 0 | -0.035 | -0.013 | 6.159 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | ALA | 0 | -0.015 | -0.005 | 9.416 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | ILE | 0 | 0.007 | 0.005 | 10.347 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | HIS | 1 | 0.777 | 0.905 | 9.283 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | PRO | 0 | 0.009 | 0.022 | 14.319 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | LYS | 1 | 0.910 | 0.953 | 18.010 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | ALA | 0 | -0.015 | -0.008 | 20.928 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | VAL | 0 | 0.004 | 0.009 | 19.438 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | ILE | 0 | -0.001 | -0.003 | 22.832 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | PHE | 0 | -0.012 | -0.003 | 25.272 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | LEU | 0 | 0.010 | 0.013 | 26.872 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLY | 0 | 0.074 | 0.037 | 30.079 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | LYS | 1 | 0.807 | 0.903 | 31.196 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | CYS | 0 | -0.071 | -0.029 | 33.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | GLY | 0 | 0.045 | 0.024 | 35.363 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLY | 0 | 0.024 | -0.009 | 38.424 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.022 | -0.001 | 37.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | LYS | 1 | 0.843 | 0.923 | 40.404 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | LEU | 0 | 0.003 | 0.001 | 39.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | GLU | -1 | -0.949 | -0.971 | 43.230 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ASN | 0 | -0.071 | -0.031 | 44.785 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | ALA | 0 | -0.014 | 0.004 | 43.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | -0.023 | -0.014 | 43.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | GLY | 0 | 0.028 | 0.012 | 42.393 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | ASP | -1 | -0.827 | -0.884 | 42.178 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | TYR | 0 | -0.024 | -0.058 | 37.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | LEU | 0 | -0.037 | -0.022 | 35.028 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | LEU | 0 | -0.001 | 0.005 | 32.194 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | PRO | 0 | -0.051 | -0.010 | 30.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ILE | 0 | -0.002 | -0.010 | 30.848 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | -0.015 | -0.019 | 28.946 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ALA | 0 | -0.025 | -0.006 | 27.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | ILE | 0 | -0.019 | -0.009 | 28.476 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ARG | 1 | 0.851 | 0.908 | 21.682 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | GLY | 0 | 0.021 | 0.010 | 27.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | GLU | -1 | -0.774 | -0.853 | 23.037 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | GLY | 0 | -0.033 | 0.007 | 23.889 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | THR | 0 | 0.021 | -0.011 | 18.387 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | SER | 0 | -0.032 | -0.056 | 18.724 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ASN | 0 | -0.031 | -0.041 | 19.467 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | ASP | -1 | -0.963 | -0.957 | 15.631 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | TYR | 0 | -0.105 | -0.074 | 12.688 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | LEU | 0 | -0.030 | -0.025 | 15.876 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | PRO | 0 | 0.026 | 0.021 | 18.675 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | GLU | -1 | -0.863 | -0.916 | 21.898 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | GLU | -1 | -0.944 | -0.980 | 25.035 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | -0.060 | -0.013 | 21.616 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | PRO | 0 | 0.021 | 0.017 | 24.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | SER | 0 | 0.006 | -0.001 | 23.600 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LEU | 0 | 0.008 | -0.012 | 24.121 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | PRO | 0 | 0.003 | 0.018 | 24.038 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | SER | 0 | -0.016 | -0.014 | 23.289 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | PHE | 0 | 0.014 | -0.006 | 25.215 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | SER | 0 | 0.009 | 0.005 | 25.720 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | VAL | 0 | 0.043 | 0.028 | 24.716 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | LEU | 0 | 0.005 | 0.009 | 28.086 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ARG | 1 | 0.957 | 0.972 | 30.520 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | ALA | 0 | 0.014 | 0.021 | 30.613 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | 0.057 | 0.022 | 29.093 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | SER | 0 | -0.052 | -0.026 | 33.255 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | SER | 0 | -0.041 | -0.032 | 35.643 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ALA | 0 | 0.023 | 0.006 | 35.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ILE | 0 | -0.005 | -0.002 | 35.872 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | GLN | 0 | -0.025 | -0.014 | 39.239 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | ASN | 0 | -0.029 | -0.015 | 38.990 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | LYS | 1 | 0.796 | 0.897 | 38.731 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | GLY | 0 | -0.037 | -0.009 | 43.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | LYS | 1 | 0.809 | 0.894 | 42.389 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ASP | -1 | -0.892 | -0.942 | 43.131 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | TYR | 0 | -0.037 | -0.019 | 37.987 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | TRP | 0 | -0.038 | -0.021 | 39.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | THR | 0 | 0.003 | -0.022 | 35.848 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | GLY | 0 | -0.014 | -0.001 | 36.302 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | THR | 0 | 0.002 | -0.004 | 32.854 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | VAL | 0 | 0.042 | 0.017 | 30.303 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | TYR | 0 | 0.015 | -0.011 | 31.420 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 160 | THR | 0 | -0.043 | -0.028 | 26.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 161 | THR | 0 | -0.054 | -0.044 | 28.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 162 | ASN | 0 | 0.055 | 0.014 | 24.750 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 163 | ARG | 1 | 0.716 | 0.852 | 29.050 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 164 | ARG | 1 | 0.898 | 0.922 | 29.272 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 165 | VAL | 0 | 0.020 | 0.022 | 34.523 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 166 | TRP | 0 | -0.017 | -0.032 | 36.337 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 167 | GLU | -1 | -0.764 | -0.881 | 39.634 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 168 | TYR | 0 | -0.018 | -0.001 | 40.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 169 | ASP | -1 | -0.816 | -0.889 | 40.555 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 170 | GLU | -1 | -0.732 | -0.868 | 42.633 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 171 | LYS | 1 | 0.965 | 1.002 | 40.928 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 172 | PHE | 0 | 0.000 | -0.015 | 34.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 173 | LYS | 1 | 0.873 | 0.924 | 39.405 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 174 | ASP | -1 | -0.863 | -0.912 | 41.621 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 175 | TYR | 0 | -0.023 | 0.010 | 33.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 176 | LEU | 0 | 0.050 | 0.040 | 35.306 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 177 | ARG | 1 | 0.796 | 0.894 | 38.381 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 178 | SER | 0 | -0.090 | -0.056 | 39.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 179 | THR | 0 | -0.036 | -0.039 | 34.949 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 180 | HIS | 0 | -0.102 | -0.060 | 37.077 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 181 | ALA | 0 | 0.023 | 0.034 | 35.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 182 | SER | 0 | -0.012 | -0.017 | 36.858 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 183 | GLY | 0 | 0.057 | 0.019 | 36.472 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 184 | VAL | 0 | -0.046 | -0.010 | 34.270 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 185 | ASP | -1 | -0.636 | -0.795 | 29.063 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 186 | MET | 0 | -0.003 | 0.025 | 28.617 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 187 | GLU | -1 | -0.774 | -0.915 | 24.401 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 188 | THR | 0 | -0.020 | -0.029 | 24.226 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 189 | ALA | 0 | 0.017 | -0.010 | 24.689 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 190 | THR | 0 | -0.020 | -0.020 | 19.688 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 191 | LEU | 0 | -0.017 | 0.001 | 20.011 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 192 | MET | 0 | 0.008 | -0.002 | 20.108 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 193 | THR | 0 | 0.008 | 0.016 | 18.828 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 194 | VAL | 0 | 0.016 | 0.013 | 14.661 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 195 | GLY | 0 | 0.043 | 0.020 | 15.345 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 196 | PHE | 0 | -0.029 | -0.013 | 16.440 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 197 | ALA | 0 | -0.013 | -0.003 | 13.747 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 198 | ASN | 0 | -0.079 | -0.052 | 10.969 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 199 | LYS | 1 | 0.897 | 0.936 | 12.037 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 200 | ILE | 0 | 0.023 | 0.023 | 14.394 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 201 | PRO | 0 | -0.044 | -0.013 | 17.408 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 202 | MET | 0 | -0.006 | 0.019 | 20.854 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 203 | GLY | 0 | 0.026 | -0.004 | 23.066 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 204 | ALA | 0 | -0.005 | 0.000 | 26.238 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | LEU | 0 | 0.003 | 0.008 | 28.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | LEU | 0 | -0.030 | -0.009 | 30.009 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | LEU | 0 | 0.046 | 0.030 | 33.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | ILE | 0 | -0.015 | -0.008 | 37.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | SER | 0 | -0.026 | -0.025 | 38.109 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | ASP | -1 | -0.725 | -0.846 | 40.474 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 211 | ARG | 1 | 0.806 | 0.903 | 40.019 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 212 | PRO | 0 | 0.005 | 0.021 | 36.124 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 213 | MET | 0 | 0.023 | 0.004 | 33.036 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 214 | PHE | 0 | 0.022 | 0.008 | 34.126 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 215 | PRO | 0 | -0.004 | 0.010 | 31.502 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 216 | GLU | -1 | -0.755 | -0.860 | 32.246 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | GLY | 0 | -0.003 | -0.006 | 33.616 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 218 | VAL | 0 | -0.081 | -0.029 | 35.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 219 | LYS | 1 | 0.928 | 0.957 | 38.489 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 220 | THR | 0 | 0.043 | 0.021 | 42.218 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 221 | GLU | -1 | -0.940 | -0.967 | 44.566 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 222 | GLU | -1 | -0.847 | -0.937 | 47.766 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 223 | SER | 0 | -0.058 | -0.053 | 47.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 224 | ASP | -1 | -0.891 | -0.922 | 47.376 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 225 | GLN | 0 | -0.058 | -0.046 | 43.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 226 | LEU | 0 | -0.043 | -0.011 | 46.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 227 | VAL | 0 | -0.084 | -0.057 | 48.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 228 | THR | 0 | -0.001 | 0.005 | 45.301 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 229 | ASP | -1 | -0.915 | -0.932 | 45.035 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 230 | ASN | 0 | -0.034 | -0.043 | 40.948 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 231 | PHE | 0 | 0.055 | 0.026 | 39.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 232 | ALA | 0 | -0.005 | 0.005 | 36.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 233 | GLU | -1 | -0.888 | -0.941 | 36.764 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 234 | GLU | -1 | -0.786 | -0.857 | 38.271 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 235 | HIS | 0 | -0.021 | -0.003 | 33.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 236 | LEU | 0 | -0.008 | -0.011 | 32.109 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 237 | MET | 0 | -0.022 | 0.007 | 33.614 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 238 | LEU | 0 | -0.019 | -0.009 | 35.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 239 | GLY | 0 | -0.003 | -0.001 | 31.454 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 240 | ILE | 0 | 0.018 | 0.008 | 30.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 241 | ASP | -1 | -0.805 | -0.899 | 32.263 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 242 | ALA | 0 | -0.009 | -0.004 | 31.364 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 243 | LEU | 0 | -0.026 | -0.027 | 25.984 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 244 | GLU | -1 | -0.817 | -0.874 | 29.351 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 245 | ILE | 0 | 0.028 | 0.010 | 32.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 246 | ILE | 0 | -0.050 | -0.024 | 26.387 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 247 | ARG | 1 | 0.768 | 0.872 | 28.262 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 248 | GLU | -1 | -0.920 | -0.931 | 29.288 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 249 | ASN | 0 | -0.073 | -0.041 | 31.675 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 250 | LYS | 1 | 0.829 | 0.906 | 24.633 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |