![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5JV5Z
Calculation Name: 2G7S-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2G7S
Chain ID: A
UniProt ID: A9CKG4
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 190 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1942034.713613 |
---|---|
FMO2-HF: Nuclear repulsion | 1868817.827315 |
FMO2-HF: Total energy | -73216.886299 |
FMO2-MP2: Total energy | -73429.214047 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037146/ligand_interaction/ligand_F037146.png)
Ligand Interaction
![ligand interaction](./Kdata/F037146/ligand_interaction/ligand_interaction_F037146.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:ASN)
Summations of interaction energy for
fragment #1(A:3:ASN)
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. |
-21.983 | -15.609 | 7.84 | -5.833 | -8.381 | 0.019 |
Interaction energy analysis for fragmet #1(A:3:ASN)
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 | GLN | 0 | 0.010 | -0.003 | 2.629 | -4.884 | -1.381 | 1.731 | -2.000 | -3.234 | 0.016 |
4 | A | 6 | SER | 0 | 0.012 | 0.006 | 2.030 | -14.944 | -12.593 | 6.092 | -3.653 | -4.790 | 0.002 |
5 | A | 7 | LYS | 1 | 0.887 | 0.941 | 3.761 | -2.057 | -1.537 | 0.017 | -0.180 | -0.357 | 0.001 |
6 | A | 8 | ALA | 0 | 0.021 | 0.015 | 5.989 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | ASP | -1 | -0.832 | -0.913 | 6.664 | 1.991 | 1.991 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | ASP | -1 | -0.861 | -0.923 | 7.506 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | ILE | 0 | -0.073 | -0.041 | 9.723 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | LEU | 0 | -0.004 | -0.001 | 11.094 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | GLN | 0 | 0.033 | 0.028 | 12.358 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | CYS | 0 | -0.068 | -0.018 | 13.867 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ALA | 0 | 0.037 | 0.008 | 15.746 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ARG | 1 | 0.775 | 0.846 | 16.179 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | THR | 0 | 0.039 | 0.017 | 18.100 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | LEU | 0 | -0.059 | -0.033 | 19.107 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | ILE | 0 | 0.003 | 0.012 | 21.552 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | ILE | 0 | 0.032 | 0.022 | 22.324 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ARG | 1 | 0.896 | 0.954 | 23.760 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLY | 0 | 0.011 | -0.002 | 26.684 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | GLY | 0 | 0.042 | 0.042 | 26.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | TYR | 0 | -0.004 | -0.028 | 23.601 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ASN | 0 | -0.067 | -0.040 | 25.469 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | SER | 0 | -0.043 | -0.001 | 26.535 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | PHE | 0 | -0.012 | 0.001 | 19.764 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | SER | 0 | -0.004 | -0.037 | 22.320 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | TYR | 0 | 0.024 | -0.019 | 17.602 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | ALA | 0 | 0.022 | 0.014 | 17.780 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | ASP | -1 | -0.789 | -0.856 | 19.112 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | ILE | 0 | 0.014 | -0.013 | 13.948 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | SER | 0 | -0.079 | -0.062 | 14.344 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLN | 0 | -0.052 | -0.015 | 15.051 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | VAL | 0 | -0.021 | -0.004 | 14.914 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | VAL | 0 | -0.013 | -0.015 | 9.729 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | GLY | 0 | 0.006 | 0.013 | 10.501 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | ILE | 0 | -0.045 | -0.004 | 8.269 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ARG | 1 | 1.014 | 1.011 | 11.057 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ASN | 0 | 0.094 | 0.018 | 13.610 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | ALA | 0 | 0.004 | -0.009 | 15.370 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | SER | 0 | 0.004 | 0.000 | 10.014 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | ILE | 0 | -0.004 | 0.006 | 11.605 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | HIS | 0 | 0.003 | -0.003 | 13.348 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | HIS | 0 | -0.078 | -0.031 | 10.980 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | HIS | 0 | -0.036 | -0.006 | 6.457 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | PHE | 0 | 0.014 | 0.007 | 11.287 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | PRO | 0 | 0.017 | 0.022 | 15.000 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | SER | 0 | 0.021 | 0.001 | 18.215 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LYS | 1 | 0.890 | 0.948 | 19.126 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | SER | 0 | 0.027 | 0.010 | 20.658 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | ASP | -1 | -0.800 | -0.878 | 16.713 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | 0.002 | 0.009 | 15.170 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | VAL | 0 | 0.028 | 0.002 | 17.244 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | CYS | 0 | -0.071 | -0.014 | 19.981 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.861 | 0.914 | 14.511 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | LEU | 0 | -0.002 | 0.019 | 16.509 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | VAL | 0 | -0.008 | -0.020 | 17.407 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | SER | 0 | -0.011 | -0.025 | 18.338 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | GLN | 0 | -0.002 | 0.018 | 12.345 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | TYR | 0 | 0.007 | -0.096 | 17.375 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ARG | 1 | 0.815 | 0.893 | 20.126 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | GLN | 0 | -0.015 | 0.004 | 17.157 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLU | -1 | -0.780 | -0.856 | 16.606 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | ALA | 0 | -0.026 | -0.005 | 20.629 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLU | -1 | -0.823 | -0.922 | 24.057 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | ALA | 0 | 0.008 | 0.013 | 21.789 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | GLY | 0 | 0.012 | 0.006 | 23.738 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | 0.005 | -0.015 | 25.300 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ALA | 0 | 0.007 | 0.013 | 26.517 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | GLU | -1 | -0.795 | -0.856 | 25.642 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LEU | 0 | -0.040 | -0.028 | 27.768 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | GLU | -1 | -0.837 | -0.896 | 30.913 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | LYS | 1 | 0.755 | 0.868 | 26.587 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ASN | 0 | -0.065 | -0.047 | 28.316 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | ILE | 0 | -0.046 | -0.012 | 32.553 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | SER | 0 | 0.017 | 0.015 | 35.704 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ASP | -1 | -0.814 | -0.898 | 38.853 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | PRO | 0 | 0.019 | 0.002 | 39.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | LEU | 0 | 0.029 | 0.017 | 39.576 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | GLU | -1 | -0.805 | -0.888 | 38.884 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | GLN | 0 | -0.001 | 0.008 | 35.297 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | -0.009 | -0.001 | 35.334 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ARG | 1 | 0.782 | 0.846 | 36.877 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | ALA | 0 | -0.015 | -0.006 | 33.228 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | TYR | 0 | 0.022 | 0.010 | 30.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ILE | 0 | -0.025 | -0.023 | 32.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | GLY | 0 | 0.017 | 0.013 | 34.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | TYR | 0 | -0.011 | -0.001 | 25.162 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | TRP | 0 | 0.038 | 0.001 | 26.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLU | -1 | -0.778 | -0.850 | 31.216 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | GLY | 0 | 0.017 | 0.012 | 29.948 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | CYS | 0 | -0.022 | -0.003 | 26.953 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | -0.085 | -0.066 | 28.185 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ALA | 0 | -0.060 | -0.014 | 30.987 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ASP | -1 | -0.899 | -0.950 | 25.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ALA | 0 | -0.081 | -0.040 | 27.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | THR | 0 | -0.008 | 0.014 | 21.163 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | HIS | 0 | -0.078 | -0.077 | 18.870 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | PRO | 0 | 0.023 | 0.031 | 24.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | -0.006 | -0.020 | 27.207 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | CYM | -1 | -0.857 | -0.773 | 26.542 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | VAL | 0 | 0.040 | 0.008 | 21.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | CYS | 0 | -0.012 | -0.004 | 25.056 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ALA | 0 | 0.024 | -0.037 | 27.339 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LEU | 0 | -0.029 | -0.004 | 27.553 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | LEU | 0 | 0.010 | 0.008 | 24.246 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | ALA | 0 | 0.000 | -0.006 | 28.891 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | SER | 0 | -0.095 | -0.042 | 31.952 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | GLU | -1 | -0.755 | -0.880 | 29.076 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ILE | 0 | -0.035 | -0.023 | 31.764 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | -0.035 | -0.018 | 33.085 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | VAL | 0 | 0.002 | 0.007 | 31.799 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | LEU | 0 | -0.061 | -0.013 | 27.412 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | PRO | 0 | 0.011 | -0.002 | 25.663 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | GLU | -1 | -0.861 | -0.934 | 28.478 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | THR | 0 | -0.011 | -0.034 | 24.180 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | VAL | 0 | 0.013 | -0.006 | 23.530 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | VAL | 0 | 0.006 | 0.006 | 25.772 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | LEU | 0 | -0.038 | -0.013 | 27.473 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | GLU | -1 | -0.801 | -0.882 | 22.301 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | VAL | 0 | 0.007 | 0.007 | 25.903 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.945 | 0.958 | 27.944 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | ALA | 0 | -0.035 | -0.019 | 27.322 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | HIS | 0 | 0.052 | 0.024 | 26.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PHE | 0 | -0.025 | -0.012 | 28.469 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ARG | 1 | 0.939 | 0.968 | 30.592 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | SER | 0 | 0.005 | 0.011 | 28.604 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | LEU | 0 | 0.035 | 0.020 | 30.612 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | SER | 0 | -0.021 | -0.042 | 32.051 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | ASP | -1 | -0.836 | -0.901 | 33.738 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | TRP | 0 | -0.034 | -0.018 | 32.167 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | LEU | 0 | 0.012 | -0.004 | 34.318 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | THR | 0 | -0.032 | -0.033 | 36.881 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | ALA | 0 | 0.050 | 0.036 | 36.780 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 136 | VAL | 0 | -0.024 | -0.002 | 36.003 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 137 | LEU | 0 | -0.031 | -0.029 | 38.917 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 138 | GLU | -1 | -0.934 | -0.971 | 41.816 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 139 | ARG | 1 | 0.797 | 0.874 | 35.490 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 140 | GLY | 0 | 0.027 | 0.003 | 42.828 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 141 | ILE | 0 | -0.035 | -0.017 | 44.465 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 142 | ALA | 0 | -0.044 | -0.018 | 45.527 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 143 | GLN | 0 | -0.039 | -0.022 | 41.775 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 144 | GLY | 0 | -0.026 | -0.010 | 47.335 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 145 | ARG | 1 | 0.846 | 0.915 | 44.963 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 146 | LEU | 0 | -0.015 | -0.001 | 43.179 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 147 | VAL | 0 | -0.025 | -0.011 | 47.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 148 | LEU | 0 | 0.003 | -0.001 | 45.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 149 | THR | 0 | -0.011 | 0.000 | 49.940 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 150 | GLY | 0 | 0.014 | 0.007 | 50.039 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 151 | THR | 0 | 0.020 | 0.004 | 46.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 152 | ALA | 0 | 0.091 | 0.054 | 43.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 153 | ARG | 1 | 0.866 | 0.914 | 37.156 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 154 | ALA | 0 | -0.014 | -0.009 | 42.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 155 | ASN | 0 | -0.029 | -0.041 | 44.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 156 | ALA | 0 | 0.046 | 0.029 | 38.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 157 | GLU | -1 | -0.861 | -0.899 | 38.924 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 158 | ILE | 0 | -0.029 | -0.010 | 40.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 159 | PHE | 0 | 0.041 | 0.021 | 36.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 160 | MET | 0 | -0.001 | 0.007 | 34.761 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 161 | ALA | 0 | -0.034 | -0.018 | 36.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 162 | THR | 0 | -0.031 | -0.024 | 39.028 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 163 | VAL | 0 | 0.045 | 0.022 | 33.852 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 164 | HIS | 1 | 0.871 | 0.918 | 31.283 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 165 | GLY | 0 | 0.020 | 0.017 | 35.485 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 166 | ALA | 0 | -0.001 | -0.003 | 37.674 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 167 | MET | 0 | -0.013 | 0.014 | 30.582 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 168 | LEU | 0 | -0.021 | -0.004 | 34.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 169 | SER | 0 | -0.032 | -0.025 | 36.482 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 170 | ALA | 0 | -0.009 | 0.002 | 35.611 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 171 | ARG | 1 | 0.819 | 0.916 | 28.493 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 172 | ALA | 0 | -0.017 | -0.007 | 35.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 173 | HIS | 0 | -0.045 | 0.001 | 38.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 174 | GLY | 0 | 0.030 | 0.003 | 39.032 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 175 | ASP | -1 | -0.824 | -0.941 | 38.227 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 176 | ALA | 0 | -0.040 | -0.011 | 36.475 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 177 | ALA | 0 | -0.010 | 0.001 | 37.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 178 | THR | 0 | 0.001 | 0.001 | 39.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 179 | PHE | 0 | 0.028 | 0.011 | 34.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 180 | GLY | 0 | 0.081 | 0.037 | 38.341 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 181 | ALA | 0 | -0.051 | -0.022 | 40.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 182 | ILE | 0 | -0.026 | -0.011 | 41.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 183 | THR | 0 | -0.055 | -0.043 | 37.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 184 | ARG | 1 | 0.823 | 0.878 | 37.746 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 185 | PRO | 0 | 0.022 | 0.014 | 42.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 186 | MET | 0 | -0.054 | -0.002 | 43.508 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 187 | LEU | 0 | 0.037 | 0.026 | 39.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 188 | GLU | -1 | -0.836 | -0.915 | 44.236 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 189 | ARG | 1 | 0.856 | 0.929 | 46.837 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 190 | ILE | 0 | -0.050 | -0.016 | 43.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 191 | THR | 0 | 0.018 | 0.015 | 46.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 192 | ALA | 0 | -0.035 | -0.003 | 48.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |