![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 98NZ2
Calculation Name: 2OI8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OI8
Chain ID: A
UniProt ID: Q9KXS8
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 | 209 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2126141.293086 |
---|---|
FMO2-HF: Nuclear repulsion | 2047007.849087 |
FMO2-HF: Total energy | -79133.443999 |
FMO2-MP2: Total energy | -79366.049543 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032036/ligand_interaction/ligand_F032036.png)
Ligand Interaction
![ligand interaction](./Kdata/F032036/ligand_interaction/ligand_interaction_F032036.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:8:THR)
Summations of interaction energy for
fragment #1(A:8: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. |
-12.753 | -14.938 | 10.526 | -4.246 | -4.094 | 0.027 |
Interaction energy analysis for fragmet #1(A:8: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 | 10 | ARG | 1 | 1.055 | 1.017 | 3.930 | -0.328 | 0.889 | -0.013 | -0.683 | -0.520 | 0.001 |
4 | A | 11 | GLU | -1 | -0.848 | -0.890 | 7.056 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 12 | ARG | 1 | 0.869 | 0.910 | 2.019 | -13.026 | -16.428 | 10.539 | -3.563 | -3.574 | 0.026 |
6 | A | 13 | TYR | 0 | 0.115 | 0.056 | 6.074 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | ARG | 1 | 0.853 | 0.922 | 8.481 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | THR | 0 | -0.020 | -0.024 | 6.053 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | GLN | 0 | 0.052 | 0.023 | 9.079 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | VAL | 0 | 0.025 | 0.038 | 11.883 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ARG | 1 | 0.921 | 0.962 | 7.951 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | ALA | 0 | 0.005 | 0.009 | 13.260 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | GLU | -1 | -0.750 | -0.859 | 14.932 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | ILE | 0 | -0.074 | -0.039 | 16.686 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | LYS | 1 | 0.828 | 0.880 | 13.700 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ASP | -1 | -0.861 | -0.917 | 18.877 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | HIS | 1 | 0.729 | 0.810 | 20.896 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ALA | 0 | -0.023 | -0.014 | 21.963 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | TRP | 0 | 0.101 | 0.051 | 20.473 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | GLU | -1 | -0.803 | -0.869 | 24.968 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | GLN | 0 | 0.008 | 0.004 | 26.715 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | ILE | 0 | -0.021 | 0.008 | 25.136 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | ALA | 0 | -0.008 | -0.010 | 28.803 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | THR | 0 | -0.102 | -0.067 | 30.733 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | ALA | 0 | -0.028 | -0.023 | 32.051 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | GLY | 0 | 0.037 | 0.039 | 32.155 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ALA | 0 | 0.051 | 0.004 | 28.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | SER | 0 | -0.047 | -0.024 | 29.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | ALA | 0 | -0.027 | 0.002 | 31.135 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | LEU | 0 | -0.037 | 0.002 | 24.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | SER | 0 | 0.013 | -0.013 | 27.644 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | LEU | 0 | 0.053 | 0.020 | 21.658 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | ASN | 0 | 0.015 | -0.003 | 24.969 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 41 | ALA | 0 | 0.007 | 0.018 | 27.692 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 42 | ILE | 0 | 0.030 | 0.025 | 21.811 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 43 | ALA | 0 | -0.010 | -0.003 | 23.923 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 44 | LYS | 1 | 0.958 | 0.975 | 24.901 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 45 | ARG | 1 | 0.855 | 0.923 | 25.993 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 46 | MET | 0 | -0.058 | -0.015 | 18.993 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 47 | GLY | 0 | -0.002 | 0.019 | 24.181 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 48 | MET | 0 | -0.040 | -0.009 | 18.634 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 49 | SER | 0 | 0.012 | -0.006 | 24.121 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 50 | GLY | 0 | 0.049 | 0.008 | 23.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 51 | PRO | 0 | 0.039 | -0.004 | 23.837 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 52 | ALA | 0 | -0.002 | 0.015 | 20.184 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 53 | LEU | 0 | 0.029 | 0.009 | 18.964 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 54 | TYR | 0 | 0.013 | -0.008 | 19.287 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 55 | ARG | 1 | 0.748 | 0.877 | 17.082 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 56 | TYR | 0 | -0.095 | -0.054 | 12.491 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 57 | PHE | 0 | 0.037 | 0.012 | 15.330 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 58 | ASP | -1 | -0.809 | -0.863 | 18.038 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 59 | GLY | 0 | 0.020 | -0.004 | 20.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 60 | ARG | 1 | 0.848 | 0.898 | 22.061 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 61 | ASP | -1 | -0.781 | -0.890 | 23.647 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 62 | GLU | -1 | -0.801 | -0.875 | 17.978 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 63 | LEU | 0 | -0.049 | -0.019 | 18.875 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 64 | ILE | 0 | -0.014 | -0.007 | 20.130 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 65 | THR | 0 | 0.007 | -0.001 | 19.061 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 66 | GLU | -1 | -0.867 | -0.920 | 14.714 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 67 | LEU | 0 | -0.048 | -0.010 | 17.734 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 68 | ILE | 0 | 0.045 | 0.013 | 20.125 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 69 | ARG | 1 | 0.772 | 0.853 | 15.017 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 70 | ASP | -1 | -0.804 | -0.878 | 15.409 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 71 | ALA | 0 | -0.015 | 0.002 | 18.021 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 72 | TYR | 0 | 0.045 | 0.009 | 21.116 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 73 | ARG | 1 | 0.887 | 0.943 | 14.701 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 74 | SER | 0 | 0.025 | 0.022 | 19.140 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 75 | GLN | 0 | 0.022 | 0.010 | 20.794 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 76 | ALA | 0 | -0.018 | -0.016 | 20.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 77 | ASP | -1 | -0.837 | -0.907 | 18.232 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 78 | SER | 0 | -0.047 | -0.015 | 21.425 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 79 | LEU | 0 | 0.022 | -0.013 | 24.858 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 80 | ARG | 1 | 0.767 | 0.867 | 18.560 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 81 | ALA | 0 | -0.023 | -0.007 | 23.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 82 | ALA | 0 | 0.017 | 0.014 | 24.668 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 83 | ALA | 0 | 0.021 | 0.007 | 27.088 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 84 | ALA | 0 | -0.045 | -0.017 | 24.156 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 85 | SER | 0 | -0.067 | -0.030 | 26.163 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 86 | GLY | 0 | -0.035 | -0.017 | 28.748 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 87 | ALA | 0 | -0.048 | -0.005 | 31.071 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 88 | ASP | -1 | -0.778 | -0.899 | 32.897 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 89 | LEU | 0 | 0.000 | -0.022 | 34.709 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 90 | ALA | 0 | 0.005 | 0.008 | 35.891 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 91 | GLY | 0 | 0.045 | 0.024 | 34.040 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 92 | LEU | 0 | -0.015 | -0.017 | 30.444 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 93 | ALA | 0 | -0.004 | -0.006 | 32.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 94 | HIS | 0 | -0.062 | -0.054 | 34.402 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 95 | ALA | 0 | -0.001 | 0.013 | 28.900 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 96 | LEU | 0 | -0.038 | -0.021 | 29.695 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 97 | ARG | 1 | 0.817 | 0.886 | 31.060 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 98 | ALA | 0 | 0.022 | 0.015 | 30.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 99 | TRP | 0 | 0.043 | 0.013 | 23.650 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 100 | ALA | 0 | -0.009 | -0.016 | 28.399 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 101 | LEU | 0 | -0.057 | -0.046 | 30.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 102 | ASP | -1 | -0.908 | -0.922 | 26.273 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 103 | ASP | -1 | -0.835 | -0.929 | 25.218 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 104 | PRO | 0 | 0.048 | 0.016 | 28.617 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 105 | GLN | 0 | -0.024 | -0.016 | 28.307 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 106 | ARG | 1 | 0.760 | 0.884 | 22.927 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 107 | TYR | 0 | -0.003 | 0.008 | 26.503 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 108 | PHE | 0 | -0.015 | -0.029 | 29.138 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 109 | LEU | 0 | -0.041 | 0.007 | 23.897 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 110 | ILE | 0 | -0.072 | -0.025 | 24.023 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 111 | PHE | 0 | -0.063 | -0.045 | 28.025 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 112 | GLY | 0 | 0.014 | 0.023 | 31.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 113 | THR | 0 | -0.059 | -0.033 | 33.575 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 114 | PRO | 0 | 0.045 | 0.031 | 31.821 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 115 | VAL | 0 | 0.004 | -0.002 | 28.236 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 116 | PRO | 0 | 0.034 | 0.008 | 31.370 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 117 | GLY | 0 | -0.020 | -0.016 | 32.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 118 | TYR | 0 | -0.072 | -0.048 | 23.115 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 119 | ARG | 1 | 0.927 | 0.962 | 28.425 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 120 | ALA | 0 | 0.030 | 0.012 | 24.776 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 121 | PRO | 0 | 0.005 | 0.009 | 20.959 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 122 | ASP | -1 | -0.867 | -0.944 | 23.811 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 123 | ASP | -1 | -0.849 | -0.919 | 19.303 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 124 | ILE | 0 | -0.022 | -0.017 | 20.735 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 125 | THR | 0 | 0.023 | 0.003 | 22.847 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 126 | GLU | -1 | -0.940 | -0.954 | 21.666 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 127 | ILE | 0 | -0.082 | -0.031 | 17.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 128 | ALA | 0 | -0.017 | -0.013 | 21.363 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 129 | ALA | 0 | -0.010 | -0.016 | 24.862 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | GLU | -1 | -0.815 | -0.886 | 19.719 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | THR | 0 | 0.004 | -0.018 | 23.438 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 132 | MET | 0 | -0.008 | -0.006 | 25.592 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 133 | ALA | 0 | -0.010 | 0.006 | 25.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 134 | VAL | 0 | 0.025 | 0.019 | 25.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 135 | ILE | 0 | 0.004 | 0.005 | 28.363 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 136 | VAL | 0 | -0.006 | 0.000 | 31.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 137 | ASP | -1 | -0.871 | -0.923 | 28.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 138 | ALA | 0 | 0.010 | 0.007 | 32.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 139 | CYS | 0 | -0.129 | -0.065 | 34.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 140 | ALA | 0 | -0.038 | 0.004 | 35.636 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 141 | ALA | 0 | 0.006 | 0.008 | 37.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 142 | LEU | 0 | -0.025 | -0.031 | 39.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 143 | PRO | 0 | -0.031 | 0.007 | 41.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 144 | PRO | 0 | 0.001 | 0.001 | 40.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 145 | SER | 0 | -0.048 | -0.054 | 42.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 146 | ASP | -1 | -0.890 | -0.934 | 43.637 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 147 | GLY | 0 | -0.032 | -0.009 | 44.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 148 | THR | 0 | -0.024 | -0.011 | 45.455 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 149 | ASP | -1 | -0.912 | -0.946 | 47.094 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 150 | GLY | 0 | 0.059 | 0.022 | 48.995 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 151 | ALA | 0 | -0.035 | -0.033 | 48.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 152 | PHE | 0 | -0.022 | -0.010 | 40.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 153 | ASP | -1 | -0.758 | -0.904 | 43.320 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 154 | ALA | 0 | 0.016 | 0.012 | 43.725 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 155 | HIS | 0 | -0.022 | -0.005 | 41.034 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 156 | LEU | 0 | 0.001 | -0.014 | 38.714 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 157 | ASP | -1 | -0.879 | -0.897 | 39.497 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 158 | THR | 0 | -0.028 | -0.012 | 40.570 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 159 | HIS | 0 | -0.109 | -0.045 | 38.283 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 160 | ARG | 1 | 0.901 | 0.938 | 35.532 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 161 | GLN | 0 | -0.028 | -0.022 | 32.214 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 162 | TRP | 0 | -0.010 | 0.023 | 29.827 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 163 | ALA | 0 | 0.055 | 0.021 | 29.815 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 164 | GLY | 0 | -0.134 | -0.066 | 30.384 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 165 | ASP | -1 | -0.874 | -0.933 | 30.634 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 166 | ARG | 1 | 0.879 | 0.907 | 29.661 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 167 | PRO | 0 | -0.033 | 0.019 | 32.698 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 168 | ALA | 0 | 0.015 | -0.006 | 35.561 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 169 | PRO | 0 | 0.094 | 0.066 | 37.374 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 170 | SER | 0 | 0.014 | -0.045 | 39.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 171 | SER | 0 | 0.027 | 0.011 | 40.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 172 | ALA | 0 | -0.008 | 0.006 | 37.728 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 173 | LEU | 0 | 0.013 | 0.011 | 34.537 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 174 | HIS | 1 | 0.889 | 0.940 | 37.370 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 175 | ARG | 1 | 0.951 | 0.977 | 39.343 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 176 | ALA | 0 | 0.077 | 0.022 | 34.219 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 177 | LEU | 0 | -0.020 | -0.008 | 34.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 178 | SER | 0 | -0.029 | -0.014 | 36.971 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 179 | PHE | 0 | 0.055 | 0.024 | 32.946 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 180 | TRP | 0 | 0.039 | 0.015 | 28.678 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 181 | SER | 0 | -0.061 | -0.050 | 35.285 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 182 | ARG | 1 | 0.810 | 0.881 | 38.024 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 183 | LEU | 0 | 0.024 | 0.014 | 35.986 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 184 | HIS | 1 | 0.870 | 0.936 | 31.040 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 185 | GLY | 0 | 0.023 | 0.044 | 36.383 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 186 | VAL | 0 | 0.003 | 0.000 | 39.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 187 | LEU | 0 | 0.009 | 0.012 | 33.598 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 188 | SER | 0 | -0.072 | -0.048 | 35.975 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 189 | LEU | 0 | 0.018 | 0.014 | 37.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 190 | GLU | -1 | -0.765 | -0.841 | 38.601 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 191 | LEU | 0 | -0.010 | 0.000 | 33.323 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 192 | ALA | 0 | -0.045 | -0.012 | 37.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 193 | GLY | 0 | 0.001 | 0.011 | 39.394 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 194 | GLN | 0 | -0.079 | -0.051 | 42.203 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 195 | PHE | 0 | 0.058 | 0.008 | 42.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 196 | THR | 0 | -0.014 | -0.012 | 44.632 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 197 | GLY | 0 | -0.049 | -0.018 | 46.750 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 198 | MET | 0 | -0.013 | 0.004 | 49.011 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 199 | GLY | 0 | -0.062 | -0.025 | 49.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 200 | PHE | 0 | -0.002 | 0.011 | 46.648 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 201 | ASP | -1 | -0.843 | -0.928 | 44.851 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 202 | SER | 0 | -0.002 | -0.030 | 41.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 203 | ALA | 0 | 0.036 | 0.019 | 41.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 204 | LEU | 0 | -0.032 | -0.018 | 42.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 205 | LEU | 0 | 0.001 | 0.012 | 44.770 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 206 | PHE | 0 | 0.015 | 0.001 | 36.265 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 207 | GLU | -1 | -0.798 | -0.886 | 41.250 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 208 | ALA | 0 | -0.073 | -0.034 | 43.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 209 | GLU | -1 | -0.845 | -0.924 | 42.717 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 210 | LEU | 0 | -0.004 | 0.008 | 38.854 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 211 | LYS | 1 | 0.824 | 0.889 | 41.941 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 212 | ASP | -1 | -0.880 | -0.921 | 44.902 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 213 | LEU | 0 | -0.019 | 0.004 | 39.137 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 214 | LEU | 0 | -0.064 | -0.034 | 40.740 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 215 | GLY | 0 | -0.069 | -0.035 | 43.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 216 | PRO | 0 | -0.023 | 0.012 | 45.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |