![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVZQ2
Calculation Name: 2O5H-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2O5H
Chain ID: A
UniProt ID: Q9K0R7
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 | 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 | 134 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1311508.993585 |
---|---|
FMO2-HF: Nuclear repulsion | 1255670.954248 |
FMO2-HF: Total energy | -55838.039337 |
FMO2-MP2: Total energy | -56003.153201 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033025/ligand_interaction/ligand_F033025.png)
Ligand Interaction
![ligand interaction](./Kdata/F033025/ligand_interaction/ligand_interaction_F033025.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:-2:SER)
Summations of interaction energy for
fragment #1(A:-2:SER)
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. |
-3.661 | -0.6 | 0.411 | -1.255 | -2.216 | 0.003 |
Interaction energy analysis for fragmet #1(A:-2:SER)
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 | 0 | ALA | 0 | 0.035 | 0.008 | 3.795 | 0.088 | 1.243 | -0.002 | -0.405 | -0.748 | 0.003 |
4 | A | 1 | MET | 0 | 0.016 | 0.008 | 5.454 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 2 | ARG | 1 | 0.941 | 0.981 | 3.754 | -7.955 | -7.352 | 0.011 | -0.250 | -0.364 | 0.002 |
6 | A | 3 | LYS | 1 | 0.967 | 0.970 | 2.628 | -3.320 | -2.738 | 0.363 | -0.296 | -0.649 | 0.000 |
7 | A | 4 | LEU | 0 | -0.032 | -0.015 | 7.336 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 5 | ASN | 0 | -0.065 | -0.055 | 10.409 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 6 | ASN | 0 | 0.025 | 0.022 | 10.243 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 7 | HIS | 0 | -0.036 | -0.007 | 11.989 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 8 | ASP | -1 | -0.870 | -0.926 | 12.781 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 9 | VAL | 0 | 0.045 | 0.036 | 14.617 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 10 | HIS | 0 | 0.002 | -0.004 | 10.620 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 11 | LYS | 1 | 0.929 | 0.958 | 14.178 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 12 | ARG | 1 | 0.776 | 0.856 | 17.025 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 13 | TYR | 0 | -0.020 | -0.051 | 16.272 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 14 | GLN | 0 | -0.066 | -0.046 | 14.851 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 15 | ASP | -1 | -0.955 | -0.969 | 18.986 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 16 | ARG | 1 | 0.767 | 0.842 | 21.557 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 17 | LEU | 0 | -0.018 | 0.009 | 16.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 18 | GLU | -1 | -0.779 | -0.863 | 20.641 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 19 | GLU | -1 | -0.879 | -0.920 | 23.358 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 20 | ASP | -1 | -0.749 | -0.822 | 21.520 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 21 | VAL | 0 | -0.046 | -0.032 | 19.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 22 | GLU | -1 | -0.954 | -0.974 | 22.408 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 23 | PHE | 0 | -0.042 | -0.019 | 25.460 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 24 | THR | 0 | -0.043 | -0.055 | 21.800 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 25 | ILE | 0 | 0.026 | 0.009 | 22.845 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 26 | ASN | 0 | -0.090 | -0.031 | 25.441 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 27 | TYR | 0 | -0.064 | -0.039 | 28.009 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 28 | GLU | -1 | -0.906 | -0.942 | 25.703 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 29 | LEU | 0 | -0.020 | -0.003 | 24.333 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 30 | PRO | 0 | 0.033 | 0.015 | 23.242 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 31 | LEU | 0 | 0.078 | 0.020 | 16.735 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 32 | SER | 0 | 0.025 | 0.015 | 20.260 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 33 | CYS | 0 | -0.038 | -0.025 | 22.400 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 34 | LEU | 0 | 0.044 | 0.041 | 17.755 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 35 | TRP | 0 | 0.030 | 0.013 | 17.040 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 36 | SER | 0 | -0.060 | -0.049 | 20.544 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 37 | THR | 0 | -0.042 | -0.024 | 22.241 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 38 | ILE | 0 | 0.014 | 0.023 | 18.289 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 39 | LYS | 1 | 0.823 | 0.908 | 21.645 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 40 | ASP | -1 | -0.876 | -0.913 | 23.722 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 41 | PHE | 0 | -0.031 | -0.005 | 18.278 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 42 | SER | 0 | 0.011 | -0.032 | 21.198 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 43 | SER | 0 | -0.003 | -0.005 | 23.307 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 44 | ASP | -1 | -0.868 | -0.938 | 19.107 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 45 | PHE | 0 | -0.009 | -0.002 | 17.313 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 46 | GLU | -1 | -0.836 | -0.905 | 13.071 | 1.065 | 1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 47 | GLU | -1 | -0.780 | -0.869 | 15.096 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 48 | LYS | 1 | 0.762 | 0.884 | 16.812 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 49 | THR | 0 | -0.013 | -0.005 | 12.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 50 | GLU | -1 | -0.840 | -0.892 | 10.157 | 2.094 | 2.094 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 51 | ALA | 0 | 0.011 | 0.015 | 13.161 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 52 | PHE | 0 | -0.014 | -0.005 | 13.520 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 53 | PHE | 0 | 0.023 | -0.014 | 9.786 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 54 | ILE | 0 | -0.059 | -0.014 | 11.576 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 55 | LEU | 0 | 0.034 | 0.033 | 13.072 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 56 | PHE | 0 | 0.008 | -0.002 | 10.582 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 57 | LYS | 1 | 0.797 | 0.883 | 7.559 | -1.549 | -1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 58 | GLU | -1 | -0.751 | -0.832 | 12.209 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 59 | LEU | 0 | 0.012 | 0.009 | 15.300 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 60 | LEU | 0 | -0.052 | -0.022 | 12.314 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 61 | ARG | 1 | 0.769 | 0.863 | 13.481 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 62 | ARG | 1 | 0.673 | 0.783 | 15.233 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 63 | GLY | 0 | -0.015 | 0.008 | 18.087 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 64 | HIS | 0 | 0.049 | 0.025 | 19.844 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 65 | LEU | 0 | -0.019 | 0.015 | 16.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 66 | LYS | 1 | 0.836 | 0.917 | 17.984 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 67 | LEU | 0 | 0.007 | -0.002 | 14.221 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 68 | GLN | 0 | 0.012 | 0.011 | 18.222 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 69 | ARG | 1 | 0.893 | 0.936 | 19.280 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 70 | ASP | -1 | -0.919 | -0.961 | 21.553 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 71 | GLY | 0 | 0.005 | 0.000 | 25.018 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 72 | GLN | 0 | -0.050 | -0.032 | 23.512 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 73 | ILE | 0 | 0.021 | 0.015 | 19.697 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 74 | ILE | 0 | -0.045 | -0.011 | 16.009 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 75 | GLY | 0 | 0.001 | -0.001 | 16.656 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 76 | HIS | 1 | 0.824 | 0.892 | 11.041 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 77 | THR | 0 | 0.012 | -0.012 | 9.086 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 78 | PRO | 0 | 0.061 | 0.021 | 9.985 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 79 | GLU | -1 | -0.890 | -0.966 | 4.894 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 80 | GLU | -1 | -0.844 | -0.884 | 5.417 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 81 | TRP | 0 | 0.041 | 0.016 | 7.267 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 82 | GLU | -1 | -0.764 | -0.834 | 5.877 | 3.628 | 3.628 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 83 | GLN | 0 | -0.138 | -0.083 | 3.554 | 2.265 | 2.986 | 0.039 | -0.304 | -0.455 | -0.002 |
87 | A | 84 | ILE | 0 | -0.008 | -0.002 | 5.892 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 85 | PHE | 0 | 0.020 | -0.006 | 9.529 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 86 | ARG | 1 | 0.753 | 0.810 | 6.047 | -2.592 | -2.592 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 87 | GLU | -1 | -0.946 | -0.946 | 6.937 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 88 | VAL | 0 | -0.042 | -0.017 | 9.881 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 89 | TRP | 0 | -0.032 | -0.002 | 12.307 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 90 | PRO | 0 | 0.013 | 0.007 | 14.047 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 91 | GLU | -1 | -0.934 | -0.973 | 16.507 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 92 | TYR | 0 | -0.048 | -0.025 | 17.915 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 93 | GLU | -1 | -0.796 | -0.870 | 20.732 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 94 | ILE | 0 | -0.036 | -0.040 | 21.781 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 95 | GLU | -1 | -0.909 | -0.951 | 24.054 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 96 | PRO | 0 | -0.012 | -0.012 | 24.181 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 97 | ASN | 0 | 0.034 | -0.001 | 27.396 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 98 | PRO | 0 | -0.083 | -0.044 | 30.247 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 99 | LEU | 0 | -0.033 | -0.007 | 30.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 100 | PRO | 0 | -0.008 | 0.019 | 27.979 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 101 | GLY | 0 | 0.011 | -0.007 | 31.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 102 | TYR | 0 | -0.017 | -0.010 | 26.642 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 103 | ALA | 0 | 0.006 | 0.011 | 30.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 104 | PRO | 0 | -0.050 | -0.011 | 29.799 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 105 | PHE | 0 | 0.051 | 0.017 | 22.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 106 | ASP | -1 | -0.807 | -0.910 | 24.403 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 107 | ILE | 0 | 0.043 | 0.012 | 17.364 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 108 | GLY | 0 | 0.025 | 0.021 | 21.118 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 109 | MET | 0 | -0.066 | -0.025 | 23.469 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 110 | TRP | 0 | 0.043 | 0.024 | 14.720 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 111 | LEU | 0 | -0.045 | -0.027 | 16.882 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 112 | THR | 0 | -0.088 | -0.047 | 20.567 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 113 | VAL | 0 | -0.060 | -0.044 | 23.770 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 114 | GLU | -1 | -0.968 | -0.984 | 21.078 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 115 | ALA | 0 | 0.006 | 0.041 | 17.741 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 116 | PRO | 0 | -0.008 | -0.014 | 13.610 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 117 | ALA | 0 | -0.045 | -0.012 | 16.299 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 118 | TYR | 0 | -0.022 | -0.011 | 18.034 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 119 | ALA | 0 | 0.013 | -0.007 | 20.204 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 120 | VAL | 0 | -0.045 | -0.005 | 21.069 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 121 | TRP | 0 | 0.015 | 0.012 | 21.711 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 122 | ILE | 0 | -0.053 | -0.039 | 22.542 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 123 | ASP | -1 | -0.836 | -0.920 | 25.324 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 124 | PRO | 0 | -0.026 | -0.036 | 26.796 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 125 | GLU | -1 | -1.021 | -0.991 | 28.291 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 126 | ASP | -1 | -0.920 | -0.978 | 31.945 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 127 | GLY | 0 | -0.058 | -0.009 | 28.267 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 128 | SER | 0 | -0.057 | -0.023 | 28.534 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 129 | GLU | -1 | -0.833 | -0.930 | 25.040 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 130 | TYR | 0 | -0.002 | 0.017 | 27.146 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 131 | TRP | 0 | -0.041 | -0.024 | 25.644 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |