![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 7639K
Calculation Name: 2QKO-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QKO
Chain ID: A
UniProt ID: Q0S912
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 174 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1695915.999309 |
---|---|
FMO2-HF: Nuclear repulsion | 1628642.93618 |
FMO2-HF: Total energy | -67273.063129 |
FMO2-MP2: Total energy | -67471.979003 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032114/ligand_interaction/ligand_F032114.png)
Ligand Interaction
![ligand interaction](./Kdata/F032114/ligand_interaction/ligand_interaction_F032114.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:PRO)
Summations of interaction energy for
fragment #1(A:5:PRO)
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. |
-11.281 | -4.437 | 1.36 | -3.106 | -5.099 | 0.007 |
Interaction energy analysis for fragmet #1(A:5:PRO)
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 | ARG | 1 | 0.941 | 0.960 | 2.650 | -0.460 | 2.124 | 0.131 | -1.158 | -1.558 | -0.002 |
4 | A | 8 | ARG | 1 | 0.939 | 0.987 | 2.851 | -5.190 | -2.922 | 0.267 | -0.848 | -1.686 | 0.004 |
5 | A | 9 | ALA | 0 | 0.034 | 0.014 | 4.810 | -1.097 | -0.910 | -0.001 | -0.032 | -0.154 | 0.000 |
6 | A | 10 | ALA | 0 | -0.004 | -0.006 | 6.565 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | 0.007 | 0.003 | 6.921 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | VAL | 0 | -0.015 | -0.006 | 8.460 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASN | 0 | 0.049 | 0.017 | 10.623 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ALA | 0 | 0.031 | 0.036 | 12.193 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ALA | 0 | 0.008 | -0.004 | 13.309 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ILE | 0 | -0.012 | -0.010 | 13.754 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | GLU | -1 | -0.791 | -0.887 | 16.612 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | VAL | 0 | 0.007 | -0.003 | 17.864 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | -0.080 | -0.038 | 17.645 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ALA | 0 | -0.013 | -0.009 | 20.883 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | ARG | 1 | 0.753 | 0.868 | 20.708 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | GLU | -1 | -0.901 | -0.928 | 23.538 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | GLY | 0 | 0.022 | 0.008 | 23.850 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ALA | 0 | -0.067 | -0.044 | 22.648 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ARG | 1 | 0.767 | 0.844 | 23.116 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLY | 0 | 0.045 | 0.030 | 24.360 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | LEU | 0 | 0.011 | 0.029 | 16.812 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | THR | 0 | -0.021 | -0.018 | 19.688 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | PHE | 0 | 0.053 | 0.017 | 14.603 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | ARG | 1 | 0.965 | 0.979 | 16.850 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | ALA | 0 | 0.059 | 0.021 | 19.037 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | VAL | 0 | 0.011 | 0.008 | 13.158 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | ASP | -1 | -0.815 | -0.918 | 13.532 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | VAL | 0 | -0.042 | -0.014 | 15.492 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | GLU | -1 | -0.843 | -0.894 | 16.593 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | ALA | 0 | -0.016 | 0.007 | 11.832 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | ASN | 0 | -0.003 | -0.016 | 10.913 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | VAL | 0 | -0.075 | -0.040 | 9.061 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | PRO | 0 | 0.079 | 0.038 | 12.287 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | LYS | 1 | 0.899 | 0.954 | 14.513 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | GLY | 0 | 0.024 | 0.010 | 14.366 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | THR | 0 | -0.059 | -0.033 | 8.913 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ALA | 0 | 0.043 | 0.015 | 11.022 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | SER | 0 | -0.017 | -0.009 | 11.832 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ASN | 0 | -0.069 | -0.035 | 10.492 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | TYR | 0 | -0.039 | -0.023 | 2.488 | -4.979 | -3.174 | 0.963 | -1.068 | -1.701 | 0.005 |
43 | A | 47 | PHE | 0 | -0.020 | -0.006 | 8.799 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | PRO | 0 | 0.010 | 0.025 | 11.387 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | SER | 0 | 0.041 | 0.009 | 14.435 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | ARG | 1 | 0.908 | 0.946 | 15.925 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | ASP | -1 | -0.867 | -0.937 | 17.723 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | ASP | -1 | -0.866 | -0.936 | 12.368 | 1.031 | 1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | LEU | 0 | -0.015 | -0.002 | 12.656 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | PHE | 0 | -0.042 | -0.039 | 13.794 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | ASP | -1 | -0.807 | -0.877 | 14.402 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | GLN | 0 | 0.036 | 0.029 | 7.576 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | VAL | 0 | 0.012 | -0.006 | 11.678 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | GLY | 0 | 0.019 | 0.010 | 13.585 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | LYS | 1 | 0.858 | 0.918 | 12.286 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | ARG | 1 | 0.779 | 0.850 | 6.960 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | ILE | 0 | -0.021 | 0.001 | 12.472 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | HIS | 0 | 0.015 | -0.014 | 15.744 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | GLU | -1 | -0.819 | -0.853 | 11.033 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | ARG | 1 | 0.749 | 0.858 | 15.142 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | LEU | 0 | -0.017 | 0.012 | 16.815 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 81 | ASN | 0 | 0.024 | -0.006 | 37.852 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 82 | LEU | 0 | 0.022 | 0.008 | 38.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 83 | GLU | -1 | -0.896 | -0.959 | 39.505 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 84 | LEU | 0 | 0.038 | 0.033 | 33.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 85 | ALA | 0 | 0.000 | -0.001 | 34.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 86 | ILE | 0 | -0.017 | -0.010 | 34.815 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 87 | GLU | -1 | -0.886 | -0.941 | 35.801 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 88 | TYR | 0 | -0.058 | -0.024 | 26.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 89 | MET | 0 | -0.005 | -0.005 | 31.064 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 90 | GLN | 0 | -0.007 | -0.023 | 32.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | GLY | 0 | 0.024 | 0.025 | 31.763 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | LEU | 0 | -0.085 | -0.050 | 25.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | PHE | 0 | -0.017 | -0.015 | 28.522 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | GLY | 0 | 0.067 | 0.041 | 31.131 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | ARG | 1 | 0.751 | 0.856 | 21.806 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | ILE | 0 | 0.025 | 0.034 | 25.994 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | THR | 0 | 0.027 | -0.006 | 26.735 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | ARG | 1 | 0.910 | 0.974 | 22.517 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | ASP | -1 | -0.845 | -0.905 | 22.177 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | ARG | 1 | 0.942 | 0.978 | 23.130 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | THR | 0 | 0.000 | -0.008 | 19.880 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 102 | GLY | 0 | 0.029 | 0.015 | 19.446 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 103 | TYR | 0 | 0.074 | 0.015 | 20.319 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 104 | LEU | 0 | 0.023 | 0.013 | 23.533 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 105 | ALA | 0 | 0.009 | 0.012 | 19.315 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 106 | LEU | 0 | -0.009 | 0.009 | 20.725 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 107 | GLN | 0 | 0.014 | 0.000 | 21.837 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 108 | GLU | -1 | -0.716 | -0.831 | 23.124 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 109 | LEU | 0 | -0.022 | -0.015 | 17.556 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 110 | ARG | 1 | 0.904 | 0.956 | 22.093 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 111 | LEU | 0 | 0.005 | 0.002 | 25.060 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 112 | GLU | -1 | -0.810 | -0.892 | 22.468 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 113 | ALA | 0 | 0.017 | 0.021 | 23.408 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 114 | VAL | 0 | -0.025 | -0.003 | 24.648 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 115 | ARG | 1 | 0.847 | 0.911 | 26.679 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 116 | ARG | 1 | 0.802 | 0.892 | 21.287 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 117 | PRO | 0 | 0.006 | -0.014 | 23.626 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 118 | GLU | -1 | -0.875 | -0.931 | 18.852 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 119 | LEU | 0 | 0.037 | 0.030 | 18.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 120 | ARG | 1 | 0.859 | 0.922 | 20.311 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 121 | THR | 0 | -0.012 | 0.015 | 21.300 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 122 | THR | 0 | -0.034 | -0.036 | 15.702 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 123 | LEU | 0 | -0.004 | -0.004 | 18.853 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 124 | THR | 0 | -0.041 | -0.037 | 20.344 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 125 | ARG | 1 | 0.925 | 0.982 | 19.547 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 126 | THR | 0 | 0.057 | 0.031 | 17.141 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 127 | ILE | 0 | 0.011 | 0.018 | 19.410 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 128 | SER | 0 | -0.027 | -0.024 | 22.657 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 129 | GLU | -1 | -0.952 | -0.968 | 19.051 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 130 | ASN | 0 | -0.026 | -0.018 | 20.763 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 131 | LEU | 0 | 0.037 | 0.031 | 22.669 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 132 | LYS | 1 | 0.911 | 0.946 | 24.962 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 133 | ARG | 1 | 0.863 | 0.918 | 19.215 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 134 | ASP | -1 | -0.824 | -0.903 | 25.775 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 135 | ILE | 0 | -0.063 | -0.033 | 27.845 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 136 | GLY | 0 | -0.012 | -0.010 | 29.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 137 | PHE | 0 | 0.032 | 0.014 | 27.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 138 | HIS | 0 | -0.010 | -0.024 | 29.882 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 139 | LEU | 0 | -0.067 | -0.027 | 33.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 140 | ASP | -1 | -0.915 | -0.952 | 31.510 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 141 | SER | 0 | -0.107 | -0.057 | 33.157 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 142 | GLY | 0 | -0.025 | -0.010 | 34.730 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 143 | LEU | 0 | -0.067 | -0.022 | 34.801 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 144 | PRO | 0 | 0.015 | 0.017 | 38.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 145 | GLY | 0 | 0.069 | 0.029 | 39.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 146 | ASP | -1 | -0.776 | -0.876 | 38.966 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 147 | ARG | 1 | 0.939 | 0.955 | 32.693 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 148 | SER | 0 | -0.049 | -0.048 | 35.611 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 149 | THR | 0 | 0.006 | 0.008 | 36.687 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 150 | VAL | 0 | 0.039 | 0.021 | 31.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 151 | LEU | 0 | -0.047 | -0.018 | 32.135 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 152 | MET | 0 | 0.002 | 0.017 | 33.961 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 153 | LEU | 0 | 0.032 | 0.013 | 33.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 154 | TYR | 0 | 0.011 | 0.004 | 26.130 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 155 | LEU | 0 | -0.043 | -0.028 | 30.940 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 156 | ALA | 0 | 0.007 | 0.011 | 33.170 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 157 | MET | 0 | 0.049 | 0.024 | 31.107 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 158 | ASN | 0 | -0.083 | -0.055 | 27.601 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 159 | ALA | 0 | -0.007 | -0.007 | 30.289 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 160 | LEU | 0 | 0.015 | 0.021 | 33.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 161 | ILE | 0 | 0.012 | -0.009 | 27.395 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 162 | VAL | 0 | 0.001 | -0.015 | 28.849 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 163 | GLU | -1 | -0.871 | -0.922 | 30.983 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 164 | HIS | 0 | 0.023 | 0.016 | 31.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 165 | LEU | 0 | -0.075 | -0.044 | 27.035 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 166 | THR | 0 | -0.096 | -0.065 | 30.844 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 167 | LEU | 0 | -0.023 | -0.004 | 32.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 168 | PRO | 0 | 0.054 | 0.030 | 34.801 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 169 | GLY | 0 | -0.006 | -0.002 | 37.129 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 170 | VAL | 0 | -0.046 | -0.016 | 39.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 171 | LEU | 0 | -0.024 | -0.026 | 36.804 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 172 | GLU | -1 | -0.932 | -0.943 | 40.890 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 173 | GLY | 0 | -0.030 | -0.010 | 42.542 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 174 | VAL | 0 | -0.078 | -0.046 | 41.705 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 175 | ASP | -1 | -0.790 | -0.883 | 42.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 176 | THR | 0 | 0.014 | -0.017 | 37.741 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 177 | GLU | -1 | -0.909 | -0.938 | 38.807 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 178 | ARG | 1 | 0.935 | 0.959 | 39.998 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 179 | LEU | 0 | -0.037 | -0.006 | 39.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 180 | VAL | 0 | 0.003 | -0.010 | 35.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 181 | ALA | 0 | 0.046 | 0.027 | 38.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 182 | ASP | -1 | -0.824 | -0.894 | 41.020 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 183 | LEU | 0 | -0.066 | -0.032 | 36.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 184 | VAL | 0 | 0.019 | 0.004 | 36.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 185 | THR | 0 | -0.028 | -0.032 | 39.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 186 | ARG | 1 | 0.784 | 0.876 | 42.741 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 187 | ALA | 0 | -0.015 | 0.001 | 38.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 188 | VAL | 0 | -0.005 | 0.004 | 38.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 189 | ALA | 0 | -0.028 | 0.005 | 41.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 190 | THR | 0 | -0.011 | -0.016 | 42.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 191 | PRO | 0 | -0.035 | -0.005 | 45.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 192 | ASP | -1 | -0.888 | -0.935 | 47.669 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 193 | ALA | 0 | -0.083 | -0.045 | 47.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |