![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQLZ9
Calculation Name: 3KCN-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KCN
Chain ID: A
UniProt ID: Q7UJS6
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 | 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 | 135 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1208814.918624 |
---|---|
FMO2-HF: Nuclear repulsion | 1154151.681965 |
FMO2-HF: Total energy | -54663.236659 |
FMO2-MP2: Total energy | -54816.485506 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033359/ligand_interaction/ligand_F033359.png)
Ligand Interaction
![ligand interaction](./Kdata/F033359/ligand_interaction/ligand_interaction_F033359.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. |
-8.88 | -2.206 | 1.284 | -2.417 | -5.54 | -0.009 |
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 | GLU | -1 | -0.872 | -0.947 | 2.631 | -9.785 | -5.179 | 0.882 | -2.014 | -3.473 | -0.009 |
4 | A | 8 | ARG | 1 | 0.938 | 0.989 | 4.723 | 0.090 | 0.238 | -0.001 | -0.013 | -0.134 | 0.000 |
5 | A | 9 | ILE | 0 | -0.015 | -0.014 | 8.209 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | LEU | 0 | -0.029 | -0.018 | 10.409 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.045 | -0.027 | 14.126 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | VAL | 0 | -0.024 | -0.023 | 16.783 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASP | -1 | -0.845 | -0.952 | 20.153 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.887 | -0.940 | 23.210 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.874 | -0.917 | 26.010 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | TYR | 0 | -0.012 | -0.078 | 24.826 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | SER | 0 | -0.030 | -0.012 | 25.006 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | LEU | 0 | -0.034 | 0.006 | 21.897 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | 0.045 | 0.023 | 19.885 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ASN | 0 | -0.006 | -0.012 | 20.252 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | THR | 0 | -0.109 | -0.059 | 21.176 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.013 | -0.005 | 17.413 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | LYS | 1 | 0.989 | 1.009 | 16.388 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ARG | 1 | 0.927 | 0.964 | 16.418 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ASN | 0 | -0.049 | -0.036 | 16.695 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | -0.027 | -0.021 | 12.334 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | SER | 0 | -0.021 | -0.011 | 11.597 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | PHE | 0 | -0.096 | -0.030 | 12.404 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASP | -1 | -0.920 | -0.955 | 7.915 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | PHE | 0 | -0.005 | -0.004 | 5.793 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.928 | -0.961 | 8.355 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | VAL | 0 | -0.012 | -0.008 | 10.443 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | THR | 0 | -0.036 | -0.021 | 13.077 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | THR | 0 | -0.050 | -0.035 | 15.705 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | CYS | 0 | -0.047 | -0.015 | 18.769 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | GLU | -1 | -0.806 | -0.860 | 21.491 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | SER | 0 | 0.038 | 0.020 | 24.215 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLY | 0 | 0.060 | 0.019 | 23.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | PRO | 0 | 0.017 | -0.009 | 24.160 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLU | -1 | -0.857 | -0.916 | 23.268 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ALA | 0 | 0.037 | 0.003 | 20.119 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | LEU | 0 | -0.047 | -0.035 | 20.484 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ALA | 0 | -0.019 | -0.005 | 22.332 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | CYS | 0 | -0.087 | -0.042 | 18.252 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ILE | 0 | 0.045 | 0.050 | 16.475 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LYS | 1 | 0.927 | 0.973 | 17.831 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | LYS | 1 | 0.908 | 0.948 | 19.931 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | SER | 0 | -0.056 | -0.033 | 15.364 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ASP | -1 | -0.901 | -0.944 | 11.425 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | PRO | 0 | -0.032 | -0.025 | 9.847 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | PHE | 0 | 0.055 | 0.029 | 10.008 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | SER | 0 | -0.007 | 0.008 | 5.495 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | VAL | 0 | -0.015 | -0.009 | 7.920 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | 0.023 | 0.019 | 10.226 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | MET | 0 | -0.043 | -0.021 | 13.892 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | VAL | 0 | 0.003 | 0.011 | 16.259 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ASP | -1 | -0.772 | -0.880 | 19.978 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | MET | 0 | 0.004 | -0.007 | 23.070 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ARG | 1 | 0.941 | 0.975 | 25.686 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | MET | 0 | 0.008 | 0.005 | 24.024 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | PRO | 0 | 0.024 | 0.018 | 28.848 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLY | 0 | -0.024 | -0.008 | 30.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | MET | 0 | -0.072 | -0.017 | 26.170 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLU | -1 | -0.858 | -0.926 | 27.799 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.022 | -0.004 | 24.265 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | THR | 0 | 0.018 | -0.005 | 23.464 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | GLU | -1 | -0.797 | -0.904 | 24.634 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | VAL | 0 | -0.049 | -0.025 | 21.472 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | ILE | 0 | 0.017 | 0.005 | 19.039 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLN | 0 | -0.029 | -0.005 | 20.790 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LYS | 1 | 0.851 | 0.912 | 23.290 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ALA | 0 | 0.004 | 0.007 | 18.547 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | ARG | 1 | 0.947 | 0.988 | 17.759 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | LEU | 0 | -0.048 | -0.017 | 19.266 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ILE | 0 | -0.058 | -0.021 | 19.130 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | SER | 0 | -0.050 | -0.033 | 13.980 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | PRO | 0 | 0.010 | -0.001 | 15.523 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ASN | 0 | 0.004 | -0.005 | 10.777 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | SER | 0 | -0.061 | -0.017 | 10.901 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | VAL | 0 | -0.018 | 0.002 | 9.513 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | TYR | 0 | 0.019 | -0.003 | 12.056 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.030 | -0.021 | 12.625 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | MET | 0 | 0.005 | 0.010 | 16.442 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | LEU | 0 | -0.008 | -0.009 | 18.901 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | THR | 0 | 0.014 | 0.011 | 21.935 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | GLY | 0 | -0.013 | -0.010 | 25.219 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | ASN | 0 | 0.009 | -0.013 | 28.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | GLN | 0 | -0.034 | -0.039 | 30.825 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ASP | -1 | -0.819 | -0.885 | 28.385 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LEU | 0 | -0.021 | 0.000 | 26.947 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | THR | 0 | 0.009 | -0.012 | 28.050 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | THR | 0 | 0.070 | 0.032 | 28.064 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ALA | 0 | -0.010 | 0.004 | 24.087 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | MET | 0 | -0.040 | -0.021 | 24.139 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.903 | -0.957 | 25.798 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ALA | 0 | 0.050 | 0.033 | 23.606 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | VAL | 0 | -0.047 | -0.029 | 20.290 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ASN | 0 | -0.081 | -0.049 | 21.902 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLU | -1 | -0.928 | -0.944 | 24.604 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLY | 0 | -0.053 | -0.011 | 20.394 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLN | 0 | -0.089 | -0.060 | 19.205 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | VAL | 0 | -0.005 | -0.003 | 18.352 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | PHE | 0 | 0.014 | 0.011 | 11.737 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ARG | 1 | 0.934 | 0.949 | 13.068 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | PHE | 0 | 0.006 | 0.017 | 17.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | 0.001 | -0.009 | 16.469 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ASN | 0 | 0.012 | 0.000 | 20.851 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | LYS | 1 | 0.805 | 0.926 | 23.987 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | PRO | 0 | 0.010 | -0.027 | 25.607 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | CYS | 0 | -0.009 | 0.011 | 20.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLN | 0 | 0.031 | 0.019 | 20.792 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | MET | 0 | 0.020 | 0.006 | 15.514 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | SER | 0 | 0.004 | -0.012 | 15.986 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ASP | -1 | -0.864 | -0.924 | 15.199 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ILE | 0 | -0.022 | -0.012 | 14.583 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | LYS | 1 | 0.986 | 0.999 | 10.886 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ALA | 0 | 0.012 | 0.008 | 10.463 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | -0.038 | -0.012 | 11.060 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | ILE | 0 | 0.038 | 0.018 | 8.163 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ASN | 0 | 0.042 | 0.011 | 6.253 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ALA | 0 | -0.093 | -0.040 | 6.606 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | GLY | 0 | 0.015 | -0.009 | 8.416 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ILE | 0 | 0.010 | -0.002 | 2.870 | -0.533 | 0.297 | 0.299 | -0.160 | -0.970 | 0.000 |
120 | A | 124 | LYS | 1 | 0.972 | 0.997 | 4.162 | 0.099 | 0.382 | 0.001 | -0.045 | -0.239 | 0.000 |
121 | A | 125 | GLN | 0 | -0.024 | 0.000 | 5.079 | 0.130 | 0.180 | -0.001 | -0.001 | -0.048 | 0.000 |
122 | A | 126 | TYR | 0 | 0.030 | 0.011 | 4.805 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 127 | ASP | -1 | -0.930 | -0.968 | 2.896 | 1.885 | 2.602 | 0.105 | -0.181 | -0.641 | 0.000 |
124 | A | 128 | LEU | 0 | 0.019 | 0.004 | 4.950 | -0.097 | -0.057 | -0.001 | -0.003 | -0.035 | 0.000 |
125 | A | 129 | VAL | 0 | -0.051 | -0.011 | 8.499 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | THR | 0 | -0.022 | -0.020 | 6.726 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | SER | 0 | 0.063 | 0.063 | 7.730 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | LYS | 1 | 0.951 | 0.969 | 9.288 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | GLU | -1 | -0.936 | -0.979 | 12.129 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | GLU | -1 | -0.989 | -0.998 | 8.243 | 1.891 | 1.891 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | LEU | 0 | -0.027 | -0.024 | 12.583 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | LEU | 0 | -0.016 | -0.021 | 14.862 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | LYS | 1 | 0.897 | 0.961 | 14.986 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | LYS | 1 | 0.907 | 0.948 | 14.317 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | THR | 0 | -0.023 | 0.024 | 17.517 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |