![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQNR9
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 | 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 | 153 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1496829.057137 |
---|---|
FMO2-HF: Nuclear repulsion | 1436430.367661 |
FMO2-HF: Total energy | -60398.689476 |
FMO2-MP2: Total energy | -60574.23564 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036799/ligand_interaction/ligand_F036799.png)
Ligand Interaction
![ligand interaction](./Kdata/F036799/ligand_interaction/ligand_interaction_F036799.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. |
-7.701 | -1.848 | 1.67 | -3.594 | -3.929 | 0.027 |
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 | -0.061 | -0.022 | 2.355 | -7.535 | -1.948 | 1.671 | -3.580 | -3.678 | 0.027 |
4 | A | 4 | LEU | 0 | -0.010 | -0.012 | 4.002 | -0.989 | -0.723 | -0.001 | -0.014 | -0.251 | 0.000 |
5 | A | 5 | LEU | 0 | 0.022 | -0.002 | 6.508 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | GLY | 0 | 0.006 | 0.025 | 9.640 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASN | 0 | 0.063 | 0.000 | 12.124 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PRO | 0 | -0.005 | -0.008 | 13.492 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PHE | 0 | 0.021 | 0.008 | 15.577 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.002 | -0.005 | 17.363 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | 0.039 | 0.050 | 16.105 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PRO | 0 | 0.057 | 0.020 | 18.165 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.061 | 0.023 | 18.664 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLY | 0 | 0.037 | 0.023 | 19.085 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLN | 0 | -0.077 | -0.040 | 19.933 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.873 | 0.934 | 23.075 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ILE | 0 | 0.024 | 0.016 | 20.300 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.907 | -0.933 | 22.725 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.840 | 0.900 | 24.247 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ALA | 0 | 0.006 | 0.012 | 26.746 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.038 | -0.031 | 24.810 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ASP | -1 | -0.804 | -0.893 | 27.521 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.004 | -0.010 | 29.007 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | SER | 0 | -0.084 | -0.048 | 31.340 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LEU | 0 | -0.026 | 0.004 | 31.160 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLN | 0 | -0.017 | -0.005 | 34.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | SER | 0 | -0.027 | -0.026 | 36.077 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.858 | -0.922 | 32.008 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASP | -1 | -0.829 | -0.899 | 32.025 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | TRP | 0 | 0.022 | -0.029 | 31.763 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ALA | 0 | 0.002 | 0.018 | 32.850 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.027 | 0.008 | 28.635 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASN | 0 | -0.037 | -0.028 | 28.239 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | MET | 0 | -0.003 | -0.004 | 28.127 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.758 | -0.851 | 27.982 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ILE | 0 | -0.067 | -0.041 | 23.121 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | CYS | 0 | -0.043 | -0.029 | 24.241 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ASP | -1 | -0.835 | -0.910 | 25.409 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.008 | -0.013 | 21.557 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ILE | 0 | -0.077 | -0.029 | 20.237 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.046 | -0.054 | 21.606 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.954 | -0.958 | 24.202 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.076 | -0.040 | 20.835 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.852 | -0.932 | 16.163 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.930 | -0.976 | 14.849 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.025 | 0.028 | 15.881 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | 0.019 | 0.010 | 16.273 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LYS | 1 | 0.973 | 0.983 | 9.143 | 1.544 | 1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.923 | -0.972 | 13.492 | -0.814 | -0.814 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | 0.005 | -0.010 | 15.119 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | LEU | 0 | 0.001 | 0.011 | 14.395 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ARG | 1 | 0.868 | 0.937 | 10.130 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | -0.011 | -0.003 | 14.275 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.047 | 0.019 | 17.704 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | LYS | 1 | 0.891 | 0.960 | 11.542 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.839 | 0.931 | 16.354 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ARG | 1 | 0.785 | 0.900 | 17.665 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ILE | 0 | 0.007 | 0.005 | 20.455 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | VAL | 0 | 0.005 | -0.004 | 16.443 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | -0.044 | -0.015 | 19.559 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | ASN | 0 | -0.060 | -0.028 | 21.416 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LYS | 1 | 0.881 | 0.929 | 24.267 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | -0.009 | 0.006 | 27.606 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | PHE | 0 | 0.053 | -0.014 | 27.377 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | HIS | 0 | -0.011 | 0.010 | 30.063 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.774 | -0.869 | 26.582 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | -0.035 | -0.013 | 24.899 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | 0.008 | 0.007 | 26.649 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LEU | 0 | 0.033 | 0.031 | 28.772 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.003 | -0.008 | 23.402 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.043 | -0.020 | 24.123 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | THR | 0 | 0.006 | -0.005 | 26.098 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.018 | 0.042 | 23.727 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LEU | 0 | -0.012 | -0.006 | 20.276 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLU | -1 | -0.819 | -0.883 | 24.053 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | THR | 0 | -0.048 | -0.043 | 27.210 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | CYS | 0 | 0.003 | -0.009 | 23.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.034 | -0.015 | 23.049 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | LYS | 1 | 0.845 | 0.908 | 25.197 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ASN | 0 | -0.045 | -0.023 | 27.898 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | CYS | 0 | -0.033 | 0.028 | 23.733 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | 0.035 | 0.016 | 24.295 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | HIS | 0 | 0.003 | -0.022 | 21.629 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.824 | 0.905 | 18.598 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PHE | 0 | -0.003 | -0.009 | 17.873 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | HIS | 0 | 0.011 | -0.011 | 18.669 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | VAL | 0 | 0.034 | 0.007 | 16.336 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LEU | 0 | -0.055 | -0.012 | 12.515 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | VAL | 0 | -0.027 | -0.011 | 15.383 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ALA | 0 | 0.013 | 0.013 | 17.933 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | SER | 0 | -0.020 | -0.006 | 13.930 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | GLN | 0 | 0.067 | 0.012 | 14.062 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.868 | -0.938 | 11.325 | -0.853 | -0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | PHE | 0 | 0.034 | 0.047 | 13.415 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | VAL | 0 | 0.050 | 0.021 | 15.118 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.851 | -0.927 | 16.025 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | SER | 0 | -0.107 | -0.093 | 13.995 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | VAL | 0 | -0.003 | 0.004 | 16.070 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | -0.011 | 0.015 | 18.484 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | VAL | 0 | 0.056 | 0.023 | 20.507 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ARG | 1 | 0.853 | 0.909 | 13.882 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | THR | 0 | -0.065 | -0.031 | 20.988 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | 0.032 | 0.014 | 23.409 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LEU | 0 | -0.019 | 0.017 | 21.778 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PRO | 0 | 0.059 | 0.007 | 25.757 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.907 | 0.960 | 22.586 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ASN | 0 | -0.031 | -0.021 | 24.341 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ASN | 0 | -0.049 | -0.014 | 26.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PRO | 0 | 0.038 | 0.034 | 27.907 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | PRO | 0 | 0.025 | 0.014 | 30.129 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | 0.051 | 0.009 | 32.468 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ILE | 0 | 0.006 | 0.008 | 33.286 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | VAL | 0 | 0.026 | 0.007 | 27.857 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | HIS | 0 | 0.003 | 0.001 | 29.493 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASP | -1 | -0.814 | -0.921 | 30.356 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LYS | 1 | 0.825 | 0.916 | 28.889 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | VAL | 0 | 0.010 | -0.001 | 25.104 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.016 | -0.003 | 27.344 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.021 | -0.032 | 29.627 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.024 | 0.023 | 25.127 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.012 | -0.009 | 23.987 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLN | 0 | 0.043 | 0.036 | 26.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.050 | -0.043 | 29.608 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | TRP | 0 | 0.035 | 0.000 | 20.879 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | -0.021 | -0.001 | 26.366 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | ASP | -1 | -0.849 | -0.926 | 27.256 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | ALA | 0 | -0.088 | -0.034 | 28.247 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | PHE | 0 | 0.010 | -0.018 | 22.542 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ARG | 1 | 0.798 | 0.882 | 26.087 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | SER | 0 | -0.022 | -0.006 | 28.127 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | SER | 0 | -0.007 | 0.002 | 24.485 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | -0.001 | -0.017 | 23.900 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASP | -1 | -0.855 | -0.913 | 19.259 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.027 | 0.005 | 19.195 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | 0.033 | 0.008 | 20.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | 0.000 | 0.017 | 18.618 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | VAL | 0 | 0.032 | 0.003 | 19.574 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | VAL | 0 | 0.023 | 0.028 | 22.093 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | THR | 0 | -0.049 | -0.036 | 21.684 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ILE | 0 | -0.006 | 0.003 | 18.669 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | TYR | 0 | -0.010 | -0.018 | 23.211 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.805 | -0.885 | 26.634 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASP | -1 | -0.875 | -0.916 | 24.865 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | 0.010 | 0.002 | 24.759 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ARG | 1 | 0.878 | 0.925 | 27.899 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | ARG | 1 | 0.899 | 0.945 | 28.013 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LYS | 1 | 0.743 | 0.857 | 25.781 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | GLY | 0 | 0.013 | 0.019 | 30.894 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | LEU | 0 | -0.078 | -0.023 | 28.666 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLU | -1 | -0.897 | -0.954 | 32.353 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | PHE | 0 | -0.016 | -0.017 | 28.301 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | 0.015 | 0.035 | 33.675 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | MET | 0 | -0.031 | -0.024 | 36.374 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |