![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZV67N
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 | 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 | 155 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1547657.111973 |
---|---|
FMO2-HF: Nuclear repulsion | 1485797.245359 |
FMO2-HF: Total energy | -61859.866614 |
FMO2-MP2: Total energy | -62044.81973 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033111/ligand_interaction/ligand_F033111.png)
Ligand Interaction
![ligand interaction](./Kdata/F033111/ligand_interaction/ligand_interaction_F033111.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. |
-11.633 | -6.937 | 6.643 | -2.845 | -8.494 | -0.017 |
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 | -0.033 | -0.025 | 3.225 | -1.655 | 0.738 | 0.046 | -1.082 | -1.356 | 0.004 |
4 | A | 8 | ARG | 1 | 0.710 | 0.826 | 5.456 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 9 | ARG | 1 | 0.912 | 0.950 | 9.137 | 0.926 | 0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | ALA | 0 | -0.066 | -0.022 | 11.839 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | SER | 0 | -0.005 | -0.033 | 13.360 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | SER | 0 | 0.008 | -0.014 | 15.917 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | TRP | 0 | 0.006 | -0.006 | 16.614 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | GLU | -1 | -0.732 | -0.801 | 12.084 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | LEU | 0 | 0.042 | 0.017 | 16.060 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | ASP | -1 | -0.808 | -0.898 | 18.339 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | LEU | 0 | -0.085 | -0.042 | 16.781 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | ILE | 0 | -0.051 | -0.025 | 14.286 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | 0.036 | 0.021 | 18.553 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | LYS | 1 | 0.982 | 0.999 | 22.228 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | GLU | -1 | -0.847 | -0.906 | 19.819 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | ALA | 0 | 0.038 | 0.007 | 22.112 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | GLU | -1 | -0.877 | -0.933 | 23.614 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | LYS | 1 | 0.663 | 0.805 | 23.435 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | TYR | 0 | -0.093 | -0.070 | 24.346 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | GLY | 0 | -0.001 | -0.017 | 27.705 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | GLU | -1 | -0.861 | -0.916 | 27.853 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | LEU | 0 | -0.056 | -0.031 | 20.511 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | LEU | 0 | -0.022 | -0.009 | 24.852 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | HIS | 0 | -0.073 | -0.035 | 17.388 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.882 | -0.942 | 21.007 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | PHE | 0 | 0.013 | 0.010 | 17.383 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | PHE | 0 | 0.035 | 0.013 | 14.168 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | CYS | 0 | -0.026 | -0.003 | 9.515 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | VAL | 0 | -0.007 | -0.007 | 7.391 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | VAL | 0 | -0.002 | 0.005 | 2.362 | -1.431 | -0.887 | 2.054 | -0.571 | -2.028 | -0.004 |
33 | A | 37 | GLU | -1 | -0.803 | -0.881 | 3.903 | -1.540 | -1.058 | 0.002 | -0.115 | -0.369 | 0.000 |
34 | A | 38 | GLY | 0 | 0.042 | 0.001 | 2.364 | -3.877 | -1.682 | 3.633 | -2.762 | -3.066 | -0.018 |
35 | A | 39 | LYS | 1 | 0.871 | 0.941 | 3.088 | 0.720 | -1.349 | 0.183 | 2.111 | -0.225 | -0.001 |
36 | A | 40 | TYR | 0 | 0.014 | -0.002 | 5.922 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ARG | 1 | 0.864 | 0.910 | 5.577 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | ASP | -1 | -0.856 | -0.898 | 5.728 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | VAL | 0 | 0.019 | 0.003 | 7.528 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | TYR | 0 | -0.014 | -0.025 | 5.942 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ALA | 0 | 0.023 | 0.025 | 10.928 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | VAL | 0 | -0.028 | -0.019 | 11.933 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | ASN | 0 | 0.028 | -0.007 | 14.896 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | GLU | -1 | -0.783 | -0.882 | 17.301 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | GLU | -1 | -0.876 | -0.930 | 18.683 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | VAL | 0 | 0.021 | -0.001 | 12.879 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | TRP | 0 | -0.038 | -0.030 | 14.293 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | LYS | 1 | 0.819 | 0.904 | 15.588 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | ILE | 0 | 0.034 | 0.016 | 13.910 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | -0.060 | -0.022 | 8.308 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | GLU | -1 | -0.867 | -0.940 | 11.907 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | ASP | -1 | -0.929 | -0.951 | 14.040 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ILE | 0 | -0.048 | -0.028 | 11.537 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | ASN | 0 | 0.009 | 0.000 | 4.665 | -0.355 | -0.345 | -0.001 | -0.011 | 0.002 | 0.000 |
55 | A | 59 | MET | 0 | 0.004 | 0.011 | 7.778 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | ARG | 1 | 0.959 | 0.974 | 2.987 | -2.522 | -1.935 | 0.030 | -0.178 | -0.439 | 0.002 |
57 | A | 61 | PRO | 0 | 0.084 | 0.020 | 2.577 | -0.643 | -0.089 | 0.696 | -0.237 | -1.013 | 0.000 |
58 | A | 62 | TYR | 0 | -0.058 | -0.029 | 5.666 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | SER | 0 | -0.029 | -0.013 | 8.561 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | LEU | 0 | -0.035 | 0.010 | 6.840 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.061 | 0.020 | 10.684 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | THR | 0 | 0.016 | 0.017 | 11.536 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | PHE | 0 | 0.016 | 0.016 | 8.976 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | VAL | 0 | 0.005 | 0.005 | 11.050 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | GLY | 0 | 0.020 | 0.015 | 11.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | THR | 0 | -0.048 | -0.033 | 8.866 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | ILE | 0 | -0.004 | 0.004 | 10.725 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ARG | 1 | 0.818 | 0.910 | 11.241 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | VAL | 0 | 0.051 | 0.041 | 13.690 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | ASP | -1 | -0.857 | -0.925 | 16.894 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | GLU | -1 | -0.918 | -0.956 | 19.697 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | ASN | 0 | -0.136 | -0.074 | 22.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | LEU | 0 | -0.029 | -0.017 | 21.231 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | VAL | 0 | -0.012 | -0.003 | 21.649 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | GLU | -1 | -0.840 | -0.891 | 15.488 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | LYN | 0 | 0.023 | 0.009 | 17.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | PHE | 0 | 0.065 | 0.022 | 13.276 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | TYR | 0 | -0.032 | -0.023 | 14.618 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | PRO | 0 | 0.029 | 0.038 | 14.888 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | ASN | 0 | -0.020 | -0.027 | 13.462 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | LEU | 0 | 0.009 | -0.001 | 16.793 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | GLU | -1 | -0.842 | -0.923 | 16.436 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | PHE | 0 | -0.013 | 0.001 | 17.100 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | PHE | 0 | -0.005 | -0.022 | 18.491 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | SER | 0 | -0.021 | -0.011 | 20.107 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LEU | 0 | -0.008 | -0.001 | 17.638 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | ILE | 0 | -0.032 | -0.004 | 22.288 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | LYS | 1 | 0.991 | 1.016 | 25.190 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | LEU | 0 | -0.059 | -0.033 | 28.238 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | GLU | -1 | -0.845 | -0.905 | 30.013 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | LYS | 1 | 0.770 | 0.883 | 30.278 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ASN | 0 | -0.042 | -0.025 | 30.077 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | TYR | 0 | -0.008 | -0.017 | 30.304 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | VAL | 0 | -0.023 | -0.026 | 32.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | ILE | 0 | 0.025 | 0.031 | 33.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | LEU | 0 | -0.017 | -0.008 | 33.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLY | 0 | 0.030 | 0.014 | 36.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | PRO | 0 | 0.035 | 0.032 | 37.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | LYS | 1 | 0.945 | 0.958 | 37.184 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ALA | 0 | 0.022 | 0.008 | 37.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | SER | 0 | 0.012 | -0.007 | 33.786 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | PHE | 0 | 0.022 | 0.018 | 32.648 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | LEU | 0 | -0.017 | -0.007 | 32.876 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | PHE | 0 | 0.026 | 0.008 | 27.780 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | THR | 0 | -0.018 | -0.002 | 28.367 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | THR | 0 | -0.025 | -0.012 | 28.992 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLY | 0 | 0.052 | 0.029 | 28.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | LYS | 1 | 0.767 | 0.886 | 28.765 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | ASP | -1 | -0.821 | -0.905 | 32.097 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ALA | 0 | 0.026 | 0.015 | 33.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | PRO | 0 | -0.043 | -0.017 | 36.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | LYS | 1 | 0.891 | 0.907 | 39.670 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | GLU | -1 | -0.813 | -0.864 | 41.196 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | -0.044 | -0.015 | 39.181 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | VAL | 0 | -0.031 | -0.016 | 37.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ARG | 1 | 0.868 | 0.923 | 39.742 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | GLU | -1 | -0.825 | -0.887 | 38.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | ILE | 0 | -0.036 | -0.024 | 36.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | LYS | 1 | 0.893 | 0.961 | 35.550 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 124 | TRP | 0 | -0.056 | -0.047 | 32.743 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 125 | GLN | 0 | 0.021 | -0.002 | 34.109 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 126 | GLY | 0 | 0.061 | 0.031 | 33.676 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | SER | 0 | -0.029 | -0.002 | 27.262 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 128 | LYS | 1 | 0.878 | 0.930 | 28.361 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 129 | ARG | 1 | 0.962 | 0.987 | 23.163 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | VAL | 0 | 0.018 | 0.023 | 27.498 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | VAL | 0 | 0.061 | 0.030 | 26.316 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | VAL | 0 | -0.044 | -0.026 | 28.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | LEU | 0 | 0.000 | 0.011 | 29.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | ASN | 0 | 0.006 | -0.017 | 31.821 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | ASP | -1 | -0.847 | -0.937 | 34.091 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | LEU | 0 | -0.046 | -0.013 | 34.720 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | GLY | 0 | 0.008 | 0.011 | 33.833 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | ASP | -1 | -0.827 | -0.897 | 29.593 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | ILE | 0 | -0.006 | -0.026 | 24.963 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 140 | ILE | 0 | -0.007 | 0.016 | 26.412 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 141 | GLY | 0 | 0.033 | 0.009 | 25.097 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 142 | ILE | 0 | -0.076 | -0.017 | 22.897 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 143 | GLY | 0 | 0.054 | 0.033 | 25.919 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 144 | LEU | 0 | -0.060 | -0.034 | 26.784 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 145 | ILE | 0 | 0.051 | 0.042 | 29.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 146 | ASN | 0 | -0.042 | -0.026 | 32.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 147 | PRO | 0 | 0.004 | -0.012 | 35.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 148 | LYS | 1 | 0.994 | 1.008 | 38.629 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 149 | SER | 0 | -0.035 | -0.014 | 38.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 150 | ASP | -1 | -0.765 | -0.879 | 40.019 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 151 | ARG | 1 | 0.818 | 0.857 | 40.860 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 152 | ARG | 1 | 0.917 | 0.955 | 35.447 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 153 | PHE | 0 | 0.033 | 0.034 | 35.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 154 | ILE | 0 | 0.007 | 0.001 | 31.816 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 155 | LYS | 1 | 0.855 | 0.926 | 30.878 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 156 | ASN | 0 | 0.023 | 0.000 | 27.403 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 157 | LEU | 0 | -0.078 | -0.056 | 23.980 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 158 | LYS | 1 | 0.820 | 0.914 | 19.474 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 159 | ASP | -1 | -0.841 | -0.914 | 23.344 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |