![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2NJ4R
Calculation Name: 2P38-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2P38
Chain ID: A
UniProt ID: Q9V219
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 | OptH |
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 | 155 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1559375.309053 |
---|---|
FMO2-HF: Nuclear repulsion | 1497517.462713 |
FMO2-HF: Total energy | -61857.846339 |
FMO2-MP2: Total energy | -62043.136867 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033113/ligand_interaction/ligand_F033113.png)
Ligand Interaction
![ligand interaction](./Kdata/F033113/ligand_interaction/ligand_interaction_F033113.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:LEU)
Summations of interaction energy for
fragment #1(A:5:LEU)
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. |
-7.037 | -4.478 | 11.917 | -4.07 | -10.403 | -0.028 |
Interaction energy analysis for fragmet #1(A:5:LEU)
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 | VAL | 0 | -0.040 | -0.028 | 3.265 | -2.283 | -0.043 | 0.079 | -0.891 | -1.428 | 0.001 |
4 | A | 8 | ARG | 1 | 0.721 | 0.808 | 5.207 | 0.945 | 0.993 | -0.001 | -0.003 | -0.044 | 0.000 |
5 | A | 9 | ARG | 1 | 1.007 | 1.007 | 8.709 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | ALA | 0 | -0.052 | -0.018 | 11.605 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | SER | 0 | 0.003 | -0.011 | 12.892 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | SER | 0 | 0.079 | 0.028 | 15.234 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | TRP | 0 | 0.002 | -0.015 | 16.191 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | GLU | -1 | -0.750 | -0.832 | 11.764 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | LEU | 0 | 0.047 | 0.015 | 15.942 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ASP | -1 | -0.846 | -0.905 | 17.921 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | LEU | 0 | -0.114 | -0.049 | 16.182 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ILE | 0 | -0.054 | -0.029 | 14.294 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | 0.068 | 0.022 | 18.426 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | LYS | 1 | 0.943 | 0.990 | 21.989 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | GLU | -1 | -0.879 | -0.932 | 19.890 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ALA | 0 | 0.013 | -0.004 | 21.939 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | GLU | -1 | -0.857 | -0.920 | 23.392 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | LYS | 1 | 0.638 | 0.796 | 23.215 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | TYR | 0 | -0.098 | -0.050 | 23.972 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLY | 0 | 0.024 | 0.020 | 27.650 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | GLU | -1 | -0.863 | -0.908 | 27.625 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | LEU | 0 | -0.054 | -0.029 | 20.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | LEU | 0 | -0.004 | -0.005 | 24.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | HIS | 0 | -0.088 | -0.040 | 17.018 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.904 | -0.959 | 20.610 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | PHE | 0 | 0.015 | 0.026 | 16.550 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | PHE | 0 | 0.054 | -0.003 | 13.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | CYS | 0 | -0.046 | -0.014 | 8.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | VAL | 0 | -0.025 | -0.011 | 7.329 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | VAL | 0 | -0.010 | -0.001 | 2.078 | -0.310 | -1.596 | 5.196 | -1.104 | -2.806 | -0.008 |
33 | A | 37 | GLU | -1 | -0.862 | -0.928 | 3.839 | -0.620 | -0.137 | 0.002 | -0.116 | -0.369 | 0.000 |
34 | A | 38 | GLY | 0 | 0.046 | 0.012 | 2.332 | -3.826 | -1.685 | 3.875 | -2.919 | -3.097 | -0.020 |
35 | A | 39 | LYS | 1 | 0.900 | 0.955 | 3.081 | 1.474 | -0.071 | 0.127 | 1.651 | -0.232 | -0.001 |
36 | A | 40 | TYR | 0 | -0.007 | -0.013 | 6.065 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ARG | 1 | 0.904 | 0.961 | 5.715 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ASP | -1 | -0.858 | -0.918 | 5.601 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | VAL | 0 | 0.019 | -0.007 | 7.462 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | TYR | 0 | -0.007 | -0.019 | 5.451 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ALA | 0 | 0.041 | 0.032 | 10.644 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | VAL | 0 | -0.022 | -0.011 | 11.408 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASN | 0 | 0.076 | 0.034 | 14.367 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | GLU | -1 | -0.838 | -0.934 | 16.715 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | GLU | -1 | -0.962 | -0.977 | 18.122 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | 0.002 | -0.010 | 12.423 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | TRP | 0 | 0.003 | -0.003 | 13.838 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | LYS | 1 | 0.911 | 0.946 | 14.959 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | ILE | 0 | 0.039 | 0.026 | 12.957 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | -0.056 | -0.037 | 8.456 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | GLU | -1 | -0.961 | -0.975 | 11.664 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ASP | -1 | -0.941 | -0.949 | 14.297 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ILE | 0 | -0.079 | -0.035 | 11.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ASN | 0 | 0.007 | 0.000 | 4.472 | 0.123 | 0.210 | -0.001 | -0.017 | -0.068 | 0.000 |
55 | A | 59 | MET | 0 | 0.028 | 0.015 | 7.008 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | ARG | 1 | 0.915 | 0.953 | 3.167 | -1.195 | -0.481 | 0.081 | -0.202 | -0.592 | 0.000 |
57 | A | 61 | PRO | 0 | 0.114 | 0.029 | 2.238 | -0.221 | -0.589 | 2.560 | -0.466 | -1.726 | 0.000 |
58 | A | 62 | TYR | 0 | -0.058 | -0.034 | 5.345 | -0.128 | -0.083 | -0.001 | -0.003 | -0.041 | 0.000 |
59 | A | 63 | SER | 0 | -0.019 | 0.000 | 7.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | LEU | 0 | -0.037 | 0.003 | 6.380 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.066 | 0.032 | 10.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | THR | 0 | -0.020 | -0.006 | 11.329 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | PHE | 0 | -0.011 | 0.014 | 8.705 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | VAL | 0 | 0.025 | 0.012 | 10.734 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | GLY | 0 | 0.046 | 0.021 | 11.627 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | THR | 0 | -0.045 | -0.010 | 9.004 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | ILE | 0 | -0.002 | 0.006 | 10.600 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ARG | 1 | 0.825 | 0.914 | 11.284 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | VAL | 0 | 0.004 | 0.028 | 13.693 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ASP | -1 | -0.850 | -0.906 | 16.874 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | GLU | -1 | -0.911 | -0.971 | 19.548 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ASN | 0 | -0.144 | -0.083 | 22.659 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | LEU | 0 | -0.015 | -0.014 | 21.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | VAL | 0 | -0.008 | -0.001 | 21.488 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | GLU | -1 | -0.875 | -0.921 | 16.572 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | LYN | 0 | 0.052 | 0.031 | 16.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | PHE | 0 | 0.066 | 0.023 | 13.408 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | TYR | 0 | -0.060 | -0.043 | 14.687 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | PRO | 0 | 0.050 | 0.057 | 14.860 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ASN | 0 | -0.038 | -0.041 | 13.457 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | LEU | 0 | 0.015 | -0.016 | 16.730 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | GLU | -1 | -0.873 | -0.930 | 15.906 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | PHE | 0 | 0.034 | 0.015 | 16.893 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | PHE | 0 | -0.027 | -0.030 | 18.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | SER | 0 | -0.039 | -0.009 | 19.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LEU | 0 | -0.006 | -0.009 | 17.136 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ILE | 0 | -0.032 | 0.002 | 21.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | LYS | 1 | 0.995 | 1.010 | 24.781 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | LEU | 0 | -0.051 | -0.028 | 27.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | GLU | -1 | -0.922 | -0.973 | 29.529 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | LYS | 1 | 0.871 | 0.904 | 30.598 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ASN | 0 | -0.092 | -0.058 | 29.930 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | TYR | 0 | 0.029 | 0.018 | 30.070 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | VAL | 0 | -0.045 | -0.033 | 31.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | ILE | 0 | 0.047 | 0.041 | 33.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.018 | -0.002 | 33.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLY | 0 | 0.024 | 0.000 | 36.618 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | PRO | 0 | 0.085 | 0.058 | 37.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | LYS | 1 | 0.929 | 0.961 | 37.126 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ALA | 0 | 0.032 | 0.006 | 36.967 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | SER | 0 | 0.013 | 0.010 | 33.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | PHE | 0 | 0.043 | 0.017 | 32.608 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | LEU | 0 | -0.007 | 0.012 | 32.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | PHE | 0 | 0.012 | 0.016 | 27.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | THR | 0 | -0.036 | -0.035 | 28.388 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | THR | 0 | -0.072 | -0.039 | 28.211 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLY | 0 | 0.076 | 0.046 | 28.360 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | LYS | 1 | 0.744 | 0.880 | 29.170 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ASP | -1 | -0.790 | -0.899 | 31.912 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | 0.009 | -0.002 | 33.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | PRO | 0 | -0.059 | -0.024 | 35.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | LYS | 1 | 0.997 | 0.972 | 39.260 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | GLU | -1 | -0.900 | -0.944 | 40.687 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | -0.044 | -0.021 | 38.835 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | VAL | 0 | -0.044 | -0.029 | 37.023 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ARG | 1 | 0.933 | 0.964 | 39.045 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | GLU | -1 | -0.851 | -0.915 | 38.237 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ILE | 0 | -0.025 | -0.013 | 36.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | LYS | 1 | 0.945 | 1.017 | 35.548 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | TRP | 0 | -0.070 | -0.030 | 32.533 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | GLN | 0 | 0.016 | -0.014 | 33.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | GLY | 0 | 0.069 | 0.002 | 33.351 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | SER | 0 | -0.068 | -0.036 | 27.861 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | LYS | 1 | 0.914 | 0.959 | 27.735 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ARG | 1 | 0.965 | 0.986 | 22.355 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | 0.012 | 0.037 | 27.228 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | VAL | 0 | 0.083 | 0.040 | 25.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | VAL | 0 | -0.046 | -0.023 | 27.920 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LEU | 0 | 0.020 | 0.017 | 29.081 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ASN | 0 | 0.077 | 0.024 | 31.484 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ASP | -1 | -0.949 | -0.993 | 33.584 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | LEU | 0 | -0.037 | -0.029 | 34.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLY | 0 | -0.001 | 0.015 | 33.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ASP | -1 | -0.887 | -0.932 | 29.223 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | ILE | 0 | -0.020 | -0.023 | 24.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ILE | 0 | -0.046 | -0.021 | 26.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | GLY | 0 | 0.045 | 0.000 | 24.667 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | -0.086 | -0.021 | 22.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | GLY | 0 | 0.068 | 0.024 | 25.759 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | LEU | 0 | -0.064 | -0.039 | 26.604 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ILE | 0 | 0.054 | 0.058 | 29.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ASN | 0 | -0.110 | -0.070 | 32.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | PRO | 0 | -0.014 | -0.014 | 34.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | LYS | 1 | 1.023 | 1.013 | 38.028 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | SER | 0 | -0.050 | -0.018 | 38.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | ASP | -1 | -0.782 | -0.896 | 40.114 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ARG | 1 | 0.872 | 0.929 | 40.479 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ARG | 1 | 0.949 | 0.977 | 35.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | PHE | 0 | 0.012 | 0.021 | 35.628 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ILE | 0 | 0.004 | 0.009 | 31.540 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | LYS | 1 | 0.858 | 0.931 | 30.575 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | ASN | 0 | 0.016 | -0.004 | 27.136 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | LEU | 0 | -0.100 | -0.042 | 23.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | LYS | 1 | 0.870 | 0.928 | 19.148 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | ASP | -1 | -0.774 | -0.878 | 23.156 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |