![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: NNK7Q
Calculation Name: 1ELK-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ELK
Chain ID: A
UniProt ID: O60784
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 | 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 | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1496477.393133 |
---|---|
FMO2-HF: Nuclear repulsion | 1436079.527178 |
FMO2-HF: Total energy | -60397.865955 |
FMO2-MP2: Total energy | -60573.473335 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036800/ligand_interaction/ligand_F036800.png)
Ligand Interaction
![ligand interaction](./Kdata/F036800/ligand_interaction/ligand_interaction_F036800.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:1:SER)
Summations of interaction energy for
fragment #1(A:1: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. |
-9.546 | -4.964 | 4.23 | -4.231 | -4.58 | 0.035 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | PHE | 0 | -0.076 | -0.033 | 2.103 | -8.911 | -4.578 | 4.231 | -4.307 | -4.257 | 0.034 |
4 | A | 4 | LEU | 0 | -0.017 | -0.015 | 3.784 | -1.440 | -1.191 | -0.001 | 0.076 | -0.323 | 0.001 |
5 | A | 5 | LEU | 0 | 0.022 | -0.003 | 6.181 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.000 | 0.022 | 9.349 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASN | 0 | 0.041 | 0.004 | 11.782 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PRO | 0 | -0.006 | -0.012 | 13.076 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.042 | 0.015 | 15.228 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.006 | -0.009 | 16.993 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | 0.033 | 0.042 | 15.982 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.049 | 0.017 | 18.055 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.080 | 0.042 | 18.524 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.031 | 0.020 | 18.941 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.064 | -0.036 | 19.782 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.823 | 0.906 | 22.945 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ILE | 0 | 0.032 | 0.019 | 20.171 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.961 | -0.971 | 22.438 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.950 | 0.968 | 24.043 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.007 | 0.012 | 26.586 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.048 | -0.027 | 24.637 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.838 | -0.889 | 27.344 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.008 | -0.023 | 28.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | -0.120 | -0.072 | 31.038 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.020 | 0.002 | 30.927 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | 0.007 | 0.013 | 34.447 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.047 | -0.034 | 35.897 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.902 | -0.955 | 32.449 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASP | -1 | -0.845 | -0.909 | 31.762 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | TRP | 0 | 0.021 | -0.028 | 31.762 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ALA | 0 | 0.004 | 0.018 | 32.659 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.025 | 0.009 | 28.706 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASN | 0 | -0.020 | -0.021 | 28.041 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | -0.017 | -0.014 | 28.003 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.788 | -0.870 | 27.467 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.068 | -0.041 | 22.909 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | CYS | 0 | -0.043 | -0.024 | 24.080 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.834 | -0.905 | 25.383 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.014 | -0.015 | 21.321 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ILE | 0 | -0.072 | -0.030 | 20.158 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.041 | -0.052 | 21.634 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.961 | -0.969 | 24.261 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.074 | -0.037 | 20.580 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.926 | -0.977 | 15.958 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.927 | -0.980 | 14.581 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.041 | 0.040 | 15.697 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | 0.015 | 0.005 | 16.491 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.984 | 0.983 | 8.026 | 1.941 | 1.941 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.926 | -0.964 | 13.643 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.001 | -0.017 | 14.932 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.007 | 0.014 | 14.516 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.871 | 0.933 | 9.955 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.005 | 0.002 | 14.078 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.046 | 0.020 | 17.526 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.937 | 0.978 | 11.385 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.842 | 0.929 | 16.058 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ARG | 1 | 0.883 | 0.945 | 17.413 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ILE | 0 | 0.009 | 0.007 | 20.392 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | 0.005 | -0.006 | 16.398 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | -0.053 | -0.021 | 19.559 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.059 | -0.026 | 21.395 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.887 | 0.936 | 24.179 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.024 | 0.032 | 27.417 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | 0.055 | -0.016 | 27.235 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | HIS | 0 | -0.015 | 0.005 | 30.063 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.795 | -0.890 | 26.557 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | -0.046 | -0.019 | 24.993 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | -0.001 | 0.005 | 26.649 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.036 | 0.035 | 28.685 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | -0.005 | -0.012 | 23.346 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.049 | -0.027 | 24.195 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | 0.020 | 0.003 | 26.177 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.026 | 0.050 | 23.580 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.014 | -0.011 | 20.354 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.935 | -0.975 | 24.219 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.048 | -0.043 | 27.396 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | CYS | 0 | 0.010 | -0.004 | 23.327 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.038 | -0.019 | 23.200 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LYS | 1 | 0.917 | 0.959 | 25.371 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.036 | -0.018 | 28.086 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | CYS | 0 | -0.022 | 0.028 | 23.567 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | 0.036 | 0.019 | 24.479 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | 0.003 | -0.019 | 21.598 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.884 | 0.953 | 18.362 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | 0.001 | -0.006 | 18.023 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 0 | 0.016 | -0.008 | 18.826 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | 0.031 | 0.002 | 16.324 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.056 | -0.009 | 12.693 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | VAL | 0 | -0.041 | -0.021 | 15.521 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | 0.008 | 0.012 | 18.082 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.015 | -0.001 | 14.055 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLN | 0 | 0.076 | 0.016 | 13.940 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.917 | -0.950 | 10.653 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | 0.025 | 0.024 | 13.452 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | 0.055 | 0.021 | 15.159 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.910 | -0.963 | 15.985 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.124 | -0.093 | 13.973 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | 0.011 | 0.012 | 16.052 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.008 | 0.014 | 18.507 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.066 | 0.028 | 20.458 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.915 | 0.948 | 13.767 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | THR | 0 | -0.059 | -0.029 | 20.995 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | 0.032 | 0.022 | 23.419 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.030 | 0.013 | 21.752 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | 0.060 | 0.009 | 25.759 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.916 | 0.965 | 22.204 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASN | 0 | -0.038 | -0.041 | 24.309 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.056 | -0.015 | 26.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.033 | 0.036 | 27.878 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | 0.035 | 0.017 | 30.133 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.062 | 0.015 | 32.480 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | 0.007 | 0.006 | 33.306 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.036 | 0.008 | 27.866 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | HIS | 0 | -0.010 | -0.002 | 29.516 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.824 | -0.926 | 30.380 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LYS | 1 | 0.879 | 0.954 | 29.118 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | VAL | 0 | 0.006 | -0.001 | 25.113 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.017 | -0.004 | 27.379 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.001 | -0.014 | 29.659 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.037 | 0.014 | 25.336 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.013 | -0.007 | 24.056 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | 0.040 | 0.010 | 26.419 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.042 | -0.032 | 29.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | TRP | 0 | 0.033 | 0.000 | 21.365 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.020 | -0.001 | 26.439 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASP | -1 | -0.889 | -0.958 | 27.338 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.100 | -0.046 | 28.313 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | PHE | 0 | 0.009 | -0.012 | 22.849 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ARG | 1 | 0.847 | 0.934 | 26.147 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.058 | -0.026 | 28.161 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | SER | 0 | 0.025 | 0.018 | 24.555 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | -0.009 | -0.023 | 23.918 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASP | -1 | -0.844 | -0.906 | 19.212 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.021 | 0.008 | 19.244 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.001 | -0.003 | 20.699 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | 0.013 | 0.011 | 18.663 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.033 | 0.002 | 19.612 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | 0.018 | 0.027 | 22.141 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | THR | 0 | -0.042 | -0.027 | 21.752 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | 0.008 | 0.011 | 18.768 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TYR | 0 | -0.008 | 0.013 | 23.246 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.830 | -0.923 | 26.672 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.911 | -0.962 | 24.914 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | 0.009 | 0.003 | 24.950 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ARG | 1 | 0.871 | 0.924 | 27.924 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.904 | 0.952 | 28.892 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LYS | 1 | 0.793 | 0.905 | 25.840 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLY | 0 | 0.011 | 0.017 | 30.910 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.073 | -0.019 | 28.546 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.917 | -0.963 | 32.373 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | -0.016 | -0.020 | 28.447 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | -0.010 | 0.016 | 33.752 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | MET | 0 | 0.022 | 0.008 | 36.412 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |