![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2N38R
Calculation Name: 2LIS-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2LIS
Chain ID: A
UniProt ID: P04552
Base Structure: X-ray
Registration Date: 2023-09-23
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 | 131 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1231834.485419 |
---|---|
FMO2-HF: Nuclear repulsion | 1176900.208604 |
FMO2-HF: Total energy | -54934.276816 |
FMO2-MP2: Total energy | -55093.553516 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037213/ligand_interaction/ligand_F037213.png)
Ligand Interaction
![ligand interaction](./Kdata/F037213/ligand_interaction/ligand_interaction_F037213.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:4:HIS)
Summations of interaction energy for
fragment #1(A:4:HIS)
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. |
-0.955 | 0.88 | 0.056 | -0.931 | -0.959 | 0.001 |
Interaction energy analysis for fragmet #1(A:4:HIS)
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 | 6 | VAL | 0 | 0.000 | -0.006 | 3.253 | -2.419 | -0.584 | 0.056 | -0.931 | -0.959 | 0.001 |
4 | A | 7 | GLU | -1 | -0.889 | -0.936 | 5.835 | 1.498 | 1.498 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | PRO | 0 | 0.011 | 0.013 | 8.828 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LYS | 1 | 0.855 | 0.905 | 10.323 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | PHE | 0 | 0.009 | 0.002 | 15.111 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | LEU | 0 | 0.009 | 0.014 | 18.460 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ASN | 0 | 0.034 | 0.028 | 17.763 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | LYS | 1 | 0.913 | 0.933 | 16.907 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ALA | 0 | 0.051 | 0.016 | 18.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | PHE | 0 | 0.025 | 0.007 | 21.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLU | -1 | -0.736 | -0.823 | 20.512 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | VAL | 0 | -0.015 | -0.008 | 21.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ALA | 0 | 0.002 | 0.002 | 24.434 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | LEU | 0 | -0.023 | -0.009 | 25.892 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | LYS | 1 | 0.792 | 0.867 | 22.670 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | VAL | 0 | -0.008 | -0.003 | 27.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | GLN | 0 | 0.028 | 0.010 | 30.011 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ILE | 0 | -0.021 | 0.002 | 30.347 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ILE | 0 | 0.019 | 0.011 | 29.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | ALA | 0 | 0.004 | 0.007 | 33.731 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLY | 0 | -0.057 | -0.027 | 35.719 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | PHE | 0 | 0.038 | 0.006 | 35.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | ASP | -1 | -0.746 | -0.845 | 36.374 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ARG | 1 | 0.861 | 0.935 | 36.356 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | GLY | 0 | -0.003 | 0.007 | 41.461 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | LEU | 0 | 0.002 | 0.003 | 40.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | -0.012 | -0.009 | 42.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | LYS | 1 | 0.941 | 0.966 | 44.970 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | TRP | 0 | -0.005 | -0.009 | 46.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | LEU | 0 | -0.011 | -0.008 | 44.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ARG | 1 | 0.905 | 0.955 | 48.613 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | VAL | 0 | -0.004 | 0.015 | 51.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | HIS | 0 | 0.077 | 0.026 | 50.727 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | GLY | 0 | 0.031 | 0.026 | 49.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | ARG | 1 | 0.925 | 0.956 | 50.639 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | THR | 0 | -0.037 | -0.021 | 52.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LEU | 0 | 0.018 | 0.024 | 47.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | SER | 0 | 0.050 | -0.008 | 48.351 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | THR | 0 | 0.010 | -0.025 | 44.227 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | VAL | 0 | 0.041 | 0.020 | 43.301 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | GLN | 0 | 0.095 | 0.077 | 43.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | LYS | 1 | 0.869 | 0.936 | 44.135 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | LYS | 1 | 0.884 | 0.918 | 38.331 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ALA | 0 | 0.031 | 0.015 | 39.281 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | LEU | 0 | 0.010 | 0.015 | 39.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | TYR | 0 | 0.003 | 0.003 | 37.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | PHE | 0 | 0.014 | 0.016 | 33.302 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | 0.019 | 0.010 | 35.423 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ASN | 0 | -0.003 | 0.014 | 36.560 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | ARG | 1 | 0.816 | 0.884 | 31.595 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ARG | 1 | 0.896 | 0.946 | 30.338 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | TYR | 0 | 0.051 | 0.026 | 33.435 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | MET | 0 | 0.008 | 0.017 | 28.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | GLN | 0 | -0.029 | -0.017 | 27.053 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | THR | 0 | -0.053 | -0.040 | 29.708 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | HIS | 1 | 0.883 | 0.950 | 32.203 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | TRP | 0 | 0.005 | 0.012 | 24.173 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ALA | 0 | 0.043 | 0.013 | 28.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | ASN | 0 | 0.005 | 0.007 | 29.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | TYR | 0 | 0.035 | 0.005 | 30.711 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | MET | 0 | 0.019 | 0.007 | 24.761 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | 0.010 | 0.026 | 28.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | TRP | 0 | 0.011 | 0.000 | 31.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ILE | 0 | -0.010 | -0.017 | 28.294 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ASN | 0 | 0.019 | 0.003 | 25.901 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | LYS | 1 | 0.883 | 0.932 | 29.663 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | LYS | 1 | 0.813 | 0.902 | 33.175 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | ILE | 0 | -0.038 | -0.030 | 27.406 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | ASP | -1 | -0.820 | -0.895 | 30.132 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ALA | 0 | -0.036 | -0.016 | 31.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | LEU | 0 | -0.086 | -0.035 | 30.600 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | GLY | 0 | 0.024 | 0.023 | 34.071 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | ARG | 1 | 0.810 | 0.882 | 30.355 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | THR | 0 | 0.047 | 0.022 | 24.853 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | PRO | 0 | -0.008 | 0.021 | 25.365 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | VAL | 0 | 0.041 | 0.008 | 26.016 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | VAL | 0 | 0.053 | 0.013 | 25.016 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLY | 0 | 0.042 | 0.038 | 26.735 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | ASP | -1 | -0.727 | -0.826 | 29.538 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | TYR | 0 | 0.064 | 0.016 | 25.572 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | THR | 0 | -0.034 | -0.028 | 29.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ARG | 1 | 0.865 | 0.924 | 31.006 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | LEU | 0 | 0.010 | 0.004 | 30.844 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | GLY | 0 | 0.035 | 0.016 | 31.691 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ALA | 0 | 0.014 | 0.001 | 32.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | GLU | -1 | -0.855 | -0.900 | 35.703 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ILE | 0 | 0.025 | 0.000 | 32.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | GLY | 0 | -0.008 | -0.007 | 35.810 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | ARG | 1 | 0.844 | 0.924 | 37.105 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ARG | 1 | 0.898 | 0.941 | 39.810 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ILE | 0 | -0.036 | 0.000 | 38.036 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ASP | -1 | -0.817 | -0.912 | 41.271 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | MET | 0 | -0.038 | -0.026 | 38.872 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | ALA | 0 | -0.010 | 0.006 | 43.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | TYR | 0 | 0.045 | 0.034 | 46.728 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | PHE | 0 | 0.000 | -0.004 | 40.186 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | TYR | 0 | 0.008 | -0.037 | 40.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | ASP | -1 | -0.742 | -0.856 | 46.377 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | PHE | 0 | -0.030 | -0.004 | 46.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | LEU | 0 | -0.024 | -0.027 | 43.088 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | LYS | 1 | 0.793 | 0.880 | 47.743 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ASP | -1 | -0.830 | -0.900 | 50.589 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LYS | 1 | 0.849 | 0.925 | 50.934 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | ASN | 0 | -0.053 | -0.022 | 51.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | MET | 0 | 0.026 | 0.019 | 45.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | ILE | 0 | -0.059 | -0.020 | 44.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | PRO | 0 | -0.017 | -0.006 | 40.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | LYS | 1 | 0.968 | 0.979 | 42.956 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | TYR | 0 | -0.010 | -0.035 | 37.548 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | LEU | 0 | 0.050 | 0.019 | 37.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | PRO | 0 | 0.053 | 0.021 | 34.550 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | TYR | 0 | 0.086 | 0.037 | 31.233 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | MET | 0 | -0.049 | -0.002 | 32.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | GLU | -1 | -0.749 | -0.810 | 34.470 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLU | -1 | -0.924 | -0.965 | 27.219 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ILE | 0 | -0.005 | -0.022 | 28.937 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | ASN | 0 | -0.054 | -0.058 | 30.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ARG | 1 | 0.820 | 0.913 | 31.120 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | MET | 0 | -0.019 | 0.019 | 25.980 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ARG | 1 | 0.879 | 0.907 | 22.094 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | PRO | 0 | 0.015 | -0.006 | 27.044 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ALA | 0 | 0.008 | -0.001 | 23.841 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ASP | -1 | -0.767 | -0.846 | 22.538 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | -0.015 | 0.003 | 23.183 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | PRO | 0 | 0.037 | 0.035 | 22.424 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | VAL | 0 | -0.004 | -0.006 | 22.817 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | LYS | 1 | 0.901 | 0.929 | 22.226 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | TYR | 0 | 0.022 | -0.009 | 20.265 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | MET | 0 | 0.101 | 0.073 | 23.452 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |