![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7643K
Calculation Name: 3OR5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3OR5
Chain ID: A
UniProt ID: Q8KAD0
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 | 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 | 145 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1280347.184894 |
---|---|
FMO2-HF: Nuclear repulsion | 1225363.405935 |
FMO2-HF: Total energy | -54983.778959 |
FMO2-MP2: Total energy | -55142.104841 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035394/ligand_interaction/ligand_F035394.png)
Ligand Interaction
![ligand interaction](./Kdata/F035394/ligand_interaction/ligand_interaction_F035394.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:28:ALA)
Summations of interaction energy for
fragment #1(A:28:ALA)
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. |
2.714 | 4.572 | -0.014 | -0.967 | -0.877 | 0.003 |
Interaction energy analysis for fragmet #1(A:28:ALA)
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 | 30 | ALA | 0 | -0.013 | 0.003 | 3.857 | 0.133 | 1.991 | -0.014 | -0.967 | -0.877 | 0.003 |
4 | A | 31 | ARG | 1 | 0.809 | 0.877 | 6.239 | 2.240 | 2.240 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 32 | PRO | 0 | 0.024 | 0.023 | 9.162 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 33 | THR | 0 | -0.015 | -0.009 | 12.603 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 34 | PRO | 0 | 0.005 | 0.011 | 15.437 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 35 | ALA | 0 | 0.032 | 0.031 | 18.746 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 36 | PRO | 0 | -0.001 | 0.020 | 21.877 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 37 | SER | 0 | -0.012 | -0.013 | 24.942 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 38 | PHE | 0 | -0.003 | -0.014 | 27.349 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 39 | SER | 0 | -0.003 | -0.010 | 30.951 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 40 | GLY | 0 | -0.001 | 0.000 | 34.520 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 41 | VAL | 0 | -0.001 | 0.000 | 37.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 42 | THR | 0 | -0.041 | -0.041 | 38.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 43 | VAL | 0 | 0.004 | -0.010 | 40.886 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 44 | ASP | -1 | -0.883 | -0.938 | 42.978 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 45 | GLY | 0 | 0.005 | 0.020 | 44.538 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 46 | LYS | 1 | 0.873 | 0.929 | 41.761 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 47 | PRO | 0 | 0.031 | 0.021 | 40.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 48 | PHE | 0 | 0.017 | 0.000 | 31.190 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 49 | SER | 0 | 0.057 | 0.004 | 33.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 50 | SER | 0 | 0.012 | 0.036 | 27.968 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 51 | ALA | 0 | 0.058 | 0.036 | 29.029 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 52 | SER | 0 | -0.084 | -0.052 | 30.578 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 53 | LEU | 0 | -0.028 | -0.022 | 28.054 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 54 | LYS | 1 | 0.986 | 0.996 | 26.225 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 55 | GLY | 0 | -0.002 | 0.005 | 24.676 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 56 | LYS | 1 | 0.864 | 0.937 | 25.695 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 57 | ALA | 0 | 0.042 | 0.041 | 23.955 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 58 | TYR | 0 | -0.020 | -0.040 | 24.577 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 59 | ILE | 0 | -0.015 | 0.004 | 24.943 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 60 | VAL | 0 | -0.007 | 0.015 | 26.454 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 61 | ASN | 0 | -0.032 | -0.035 | 27.766 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 62 | PHE | 0 | 0.047 | 0.021 | 28.219 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 63 | PHE | 0 | -0.015 | -0.024 | 32.130 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 64 | ALA | 0 | 0.059 | 0.022 | 35.223 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 65 | THR | 0 | -0.086 | -0.071 | 38.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 66 | TRP | 0 | 0.023 | 0.004 | 39.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 67 | CYS | 0 | -0.020 | 0.013 | 36.693 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 68 | PRO | 0 | 0.041 | 0.007 | 39.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 69 | PRO | 0 | 0.043 | 0.016 | 34.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 70 | CYS | 0 | -0.006 | 0.024 | 34.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 71 | ARG | 1 | 0.888 | 0.930 | 36.853 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 72 | SER | 0 | -0.021 | 0.003 | 37.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 73 | GLU | -1 | -0.873 | -0.944 | 31.943 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 74 | ILE | 0 | 0.033 | 0.011 | 35.478 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 75 | PRO | 0 | 0.004 | 0.000 | 36.994 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 76 | ASP | -1 | -0.768 | -0.879 | 34.851 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 77 | MET | 0 | -0.042 | 0.003 | 31.879 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 78 | VAL | 0 | -0.020 | -0.010 | 34.384 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 79 | GLN | 0 | 0.012 | 0.007 | 37.292 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 80 | VAL | 0 | 0.013 | -0.002 | 30.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 81 | GLN | 0 | 0.029 | 0.004 | 33.649 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 82 | LYS | 1 | 0.857 | 0.929 | 34.783 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 83 | THR | 0 | -0.018 | 0.008 | 33.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 84 | TRP | 0 | -0.010 | -0.034 | 28.429 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 85 | ALA | 0 | 0.030 | 0.039 | 32.385 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 86 | SER | 0 | -0.047 | -0.031 | 34.114 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 87 | ARG | 1 | 0.801 | 0.900 | 31.163 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 88 | GLY | 0 | 0.047 | 0.033 | 28.957 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 89 | PHE | 0 | 0.020 | 0.005 | 27.123 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 90 | THR | 0 | -0.042 | -0.026 | 29.338 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 91 | PHE | 0 | 0.032 | 0.022 | 29.635 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 92 | VAL | 0 | 0.001 | -0.003 | 30.533 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 93 | GLY | 0 | -0.011 | 0.007 | 31.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 94 | ILE | 0 | -0.017 | -0.015 | 30.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 95 | ALA | 0 | 0.022 | 0.012 | 34.756 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 96 | VAL | 0 | 0.042 | 0.009 | 34.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 97 | ASN | 0 | -0.014 | -0.014 | 37.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 98 | GLU | -1 | -0.697 | -0.803 | 40.617 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 99 | GLN | 0 | 0.002 | -0.002 | 42.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 100 | LEU | 0 | 0.057 | 0.025 | 44.651 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 101 | PRO | 0 | 0.020 | 0.002 | 46.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 102 | ASN | 0 | -0.044 | -0.031 | 45.212 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 103 | VAL | 0 | 0.040 | 0.016 | 41.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 104 | LYS | 1 | 0.949 | 0.988 | 44.281 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 105 | ASN | 0 | 0.020 | 0.003 | 46.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 106 | TYR | 0 | 0.054 | 0.027 | 40.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 107 | MET | 0 | 0.032 | 0.011 | 40.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 108 | LYS | 1 | 0.815 | 0.906 | 44.121 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 109 | THR | 0 | -0.058 | -0.027 | 46.424 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 110 | GLN | 0 | 0.004 | 0.005 | 42.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 111 | GLY | 0 | -0.002 | 0.014 | 42.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 112 | ILE | 0 | -0.030 | -0.018 | 38.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 113 | ILE | 0 | -0.041 | -0.008 | 38.889 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 114 | TYR | 0 | 0.012 | -0.007 | 35.087 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 115 | PRO | 0 | 0.008 | 0.006 | 34.843 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 116 | VAL | 0 | 0.039 | 0.026 | 35.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 117 | MET | 0 | -0.002 | 0.011 | 33.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 118 | MET | 0 | -0.008 | 0.007 | 37.928 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 119 | ALA | 0 | 0.011 | 0.008 | 35.996 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 120 | THR | 0 | 0.023 | 0.005 | 35.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 121 | PRO | 0 | 0.047 | 0.004 | 34.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 122 | GLU | -1 | -0.866 | -0.906 | 32.649 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 123 | LEU | 0 | -0.011 | -0.009 | 31.359 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 124 | ILE | 0 | 0.016 | 0.008 | 30.312 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 125 | ARG | 1 | 0.880 | 0.918 | 29.039 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 126 | ALA | 0 | -0.024 | -0.003 | 27.133 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 127 | PHE | 0 | 0.025 | -0.004 | 24.174 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 128 | ASN | 0 | 0.031 | 0.005 | 24.616 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 129 | GLY | 0 | -0.010 | 0.009 | 22.557 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 130 | TYR | 0 | -0.066 | -0.040 | 18.829 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 131 | ILE | 0 | -0.036 | -0.024 | 20.379 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 132 | ASP | -1 | -0.839 | -0.911 | 21.140 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 133 | GLY | 0 | -0.032 | -0.008 | 22.962 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 134 | GLY | 0 | -0.029 | -0.006 | 25.680 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 135 | ILE | 0 | -0.045 | -0.045 | 27.244 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 136 | THR | 0 | -0.011 | -0.005 | 28.808 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 137 | GLY | 0 | 0.006 | 0.009 | 31.067 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 138 | ILE | 0 | -0.077 | -0.007 | 31.685 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 139 | PRO | 0 | 0.022 | -0.017 | 31.355 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 140 | THR | 0 | -0.015 | -0.011 | 26.686 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 141 | SER | 0 | -0.042 | -0.022 | 26.840 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 142 | PHE | 0 | 0.019 | 0.011 | 22.281 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 143 | VAL | 0 | -0.021 | -0.018 | 20.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 144 | ILE | 0 | -0.005 | -0.003 | 20.461 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 145 | ASP | -1 | -0.726 | -0.819 | 17.078 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 146 | ALA | 0 | 0.006 | -0.007 | 20.325 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 147 | SER | 0 | -0.092 | -0.069 | 17.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 148 | GLY | 0 | -0.032 | -0.006 | 19.178 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 149 | ASN | 0 | -0.022 | -0.019 | 15.608 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 150 | VAL | 0 | 0.000 | -0.005 | 17.914 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 151 | SER | 0 | -0.005 | -0.030 | 15.580 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 152 | GLY | 0 | -0.035 | -0.008 | 16.133 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 153 | VAL | 0 | -0.013 | 0.002 | 18.527 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 154 | ILE | 0 | -0.053 | -0.022 | 21.603 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 155 | VAL | 0 | 0.055 | 0.023 | 24.521 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 156 | GLY | 0 | 0.031 | 0.015 | 27.027 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 157 | PRO | 0 | -0.006 | 0.004 | 28.491 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 158 | ARG | 1 | 0.906 | 0.951 | 23.569 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 159 | SER | 0 | 0.011 | -0.011 | 30.126 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 160 | LYS | 1 | 0.879 | 0.909 | 31.108 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 161 | ALA | 0 | 0.008 | 0.010 | 31.495 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 162 | ASP | -1 | -0.849 | -0.895 | 27.131 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 163 | PHE | 0 | 0.025 | -0.006 | 26.851 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 164 | ASP | -1 | -0.869 | -0.915 | 27.736 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 165 | ARG | 1 | 0.968 | 0.982 | 23.872 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 166 | ILE | 0 | 0.000 | 0.001 | 22.747 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 167 | VAL | 0 | 0.016 | 0.016 | 23.201 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 168 | LYS | 1 | 0.965 | 0.982 | 24.659 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 169 | MET | 0 | -0.059 | -0.031 | 19.753 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 170 | ALA | 0 | 0.017 | 0.019 | 20.102 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 171 | LEU | 0 | -0.041 | -0.026 | 21.325 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 172 | GLY | 0 | -0.083 | -0.029 | 19.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |