![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LNZ29
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 | 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 | 135 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1215254.553443 |
---|---|
FMO2-HF: Nuclear repulsion | 1160589.921229 |
FMO2-HF: Total energy | -54664.632214 |
FMO2-MP2: Total energy | -54817.981407 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F033357/ligand_interaction/ligand_F033357.png)
Ligand Interaction
![ligand interaction](./Kdata/F033357/ligand_interaction/ligand_interaction_F033357.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. |
-10.272 | -2.21 | 4.697 | -4.205 | -8.554 | -0.03 |
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 | -0.834 | -0.926 | 2.561 | -9.082 | -4.408 | 1.667 | -2.339 | -4.001 | -0.017 |
4 | A | 8 | ARG | 1 | 0.871 | 0.965 | 4.764 | 0.249 | 0.390 | -0.001 | -0.015 | -0.125 | 0.000 |
5 | A | 9 | ILE | 0 | -0.030 | -0.010 | 8.099 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 10 | LEU | 0 | -0.032 | -0.015 | 10.368 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 11 | LEU | 0 | -0.023 | -0.012 | 14.112 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 12 | VAL | 0 | -0.021 | -0.019 | 16.821 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 13 | ASP | -1 | -0.848 | -0.948 | 20.171 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 14 | ASP | -1 | -0.862 | -0.929 | 23.323 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 15 | ASP | -1 | -0.772 | -0.854 | 26.224 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 16 | TYR | 0 | -0.020 | -0.052 | 24.975 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 17 | SER | 0 | -0.072 | -0.055 | 24.955 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 18 | LEU | 0 | -0.024 | 0.002 | 21.268 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 19 | LEU | 0 | 0.007 | 0.009 | 20.008 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 20 | ASN | 0 | -0.039 | -0.039 | 20.014 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 21 | THR | 0 | -0.066 | -0.045 | 21.189 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 22 | LEU | 0 | 0.019 | 0.010 | 17.180 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 23 | LYS | 1 | 0.927 | 0.963 | 16.439 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 24 | ARG | 1 | 0.875 | 0.949 | 16.674 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 25 | ASN | 0 | -0.019 | -0.012 | 15.772 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 26 | LEU | 0 | 0.018 | 0.001 | 11.776 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 27 | SER | 0 | -0.026 | -0.032 | 11.822 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 28 | PHE | 0 | -0.088 | -0.028 | 12.527 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 29 | ASP | -1 | -0.783 | -0.889 | 8.449 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 30 | PHE | 0 | 0.028 | 0.013 | 5.483 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 31 | GLU | -1 | -0.865 | -0.938 | 8.333 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 32 | VAL | 0 | -0.031 | -0.013 | 10.287 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 33 | THR | 0 | -0.016 | 0.001 | 12.900 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 34 | THR | 0 | -0.037 | -0.028 | 15.367 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 35 | CYS | 0 | -0.057 | -0.021 | 18.536 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 36 | GLU | -1 | -0.807 | -0.874 | 21.377 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 37 | SER | 0 | 0.033 | 0.010 | 24.197 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 38 | GLY | 0 | 0.072 | 0.016 | 23.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 39 | PRO | 0 | 0.004 | -0.018 | 23.880 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 40 | GLU | -1 | -0.855 | -0.915 | 23.098 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 41 | ALA | 0 | 0.038 | 0.012 | 19.729 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 42 | LEU | 0 | -0.030 | -0.008 | 19.974 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 43 | ALA | 0 | -0.004 | -0.004 | 21.635 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 44 | CYS | 0 | -0.048 | -0.030 | 17.772 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 45 | ILE | 0 | 0.011 | 0.019 | 16.165 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 46 | LYS | 1 | 0.918 | 0.961 | 17.712 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 47 | LYS | 1 | 0.875 | 0.945 | 19.939 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 48 | SER | 0 | -0.024 | -0.021 | 15.582 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 49 | ASP | -1 | -0.891 | -0.938 | 11.282 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 50 | PRO | 0 | -0.016 | -0.009 | 10.197 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 51 | PHE | 0 | 0.045 | 0.028 | 9.794 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 52 | SER | 0 | -0.019 | -0.015 | 5.136 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 53 | VAL | 0 | -0.019 | 0.000 | 7.724 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 54 | ILE | 0 | 0.003 | 0.003 | 10.151 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 55 | MET | 0 | -0.042 | -0.007 | 13.822 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 56 | VAL | 0 | 0.018 | 0.009 | 16.130 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 57 | ASP | -1 | -0.737 | -0.851 | 19.854 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 58 | MET | 0 | -0.010 | -0.007 | 23.108 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 59 | ARG | 1 | 0.765 | 0.857 | 25.516 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 60 | MET | 0 | 0.023 | 0.011 | 23.684 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 61 | PRO | 0 | 0.017 | 0.012 | 28.649 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 62 | GLY | 0 | -0.037 | -0.005 | 30.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 63 | MET | 0 | -0.061 | -0.029 | 26.016 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 64 | GLU | -1 | -0.866 | -0.929 | 27.508 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 65 | GLY | 0 | 0.011 | -0.010 | 23.787 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 66 | THR | 0 | 0.027 | 0.000 | 22.954 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 67 | GLU | -1 | -0.802 | -0.886 | 24.121 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 68 | VAL | 0 | -0.057 | -0.015 | 21.385 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 69 | ILE | 0 | 0.020 | 0.006 | 18.774 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 70 | GLN | 0 | -0.052 | -0.025 | 20.409 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 71 | LYS | 1 | 0.844 | 0.903 | 22.722 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 72 | ALA | 0 | 0.023 | 0.012 | 18.324 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 73 | ARG | 1 | 0.887 | 0.955 | 17.496 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 74 | LEU | 0 | -0.037 | -0.010 | 19.000 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 75 | ILE | 0 | -0.098 | -0.045 | 19.016 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 76 | SER | 0 | -0.021 | -0.029 | 13.293 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 77 | PRO | 0 | 0.014 | 0.011 | 15.047 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 78 | ASN | 0 | -0.027 | -0.020 | 10.586 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 79 | SER | 0 | -0.040 | -0.006 | 10.527 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 80 | VAL | 0 | -0.032 | -0.012 | 8.801 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 81 | TYR | 0 | 0.018 | -0.009 | 11.480 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 82 | LEU | 0 | -0.023 | -0.021 | 12.375 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 83 | MET | 0 | -0.011 | 0.002 | 15.818 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 84 | LEU | 0 | 0.022 | 0.022 | 18.785 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 85 | THR | 0 | 0.006 | -0.011 | 21.461 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 86 | GLY | 0 | 0.025 | 0.000 | 24.559 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 87 | ASN | 0 | -0.048 | -0.037 | 28.081 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 88 | GLN | 0 | -0.008 | -0.001 | 30.699 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 89 | ASP | -1 | -0.689 | -0.814 | 27.844 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 90 | LEU | 0 | 0.018 | 0.018 | 26.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 91 | THR | 0 | 0.009 | -0.002 | 27.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 92 | THR | 0 | 0.071 | 0.034 | 27.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 93 | ALA | 0 | -0.005 | -0.006 | 23.106 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 94 | MET | 0 | -0.029 | -0.007 | 23.270 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 95 | GLU | -1 | -0.901 | -0.947 | 24.751 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 96 | ALA | 0 | 0.055 | 0.030 | 22.587 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 97 | VAL | 0 | -0.052 | -0.027 | 19.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 98 | ASN | 0 | -0.101 | -0.063 | 21.149 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 99 | GLU | -1 | -0.874 | -0.921 | 23.875 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 100 | GLY | 0 | -0.033 | -0.007 | 19.454 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 101 | GLN | 0 | -0.097 | -0.061 | 18.715 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 102 | VAL | 0 | 0.010 | 0.005 | 17.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 103 | PHE | 0 | 0.030 | 0.016 | 10.571 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 104 | ARG | 1 | 0.867 | 0.918 | 12.856 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 105 | PHE | 0 | 0.033 | 0.026 | 16.536 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 106 | LEU | 0 | -0.003 | -0.003 | 16.215 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 107 | ASN | 0 | 0.003 | -0.006 | 20.514 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 108 | LYS | 1 | 0.823 | 0.913 | 23.943 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 109 | PRO | 0 | -0.043 | -0.030 | 25.471 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 110 | CYS | 0 | -0.023 | -0.001 | 20.200 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 111 | GLN | 0 | 0.008 | 0.004 | 20.154 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 112 | MET | 0 | 0.003 | 0.003 | 15.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 113 | SER | 0 | 0.003 | -0.008 | 16.011 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | ASP | -1 | -0.822 | -0.903 | 15.071 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | ILE | 0 | 0.012 | 0.003 | 14.450 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | LYS | 1 | 0.785 | 0.893 | 10.962 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | ALA | 0 | 0.014 | 0.013 | 10.364 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | ALA | 0 | -0.025 | -0.014 | 10.815 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 119 | ILE | 0 | 0.035 | 0.019 | 7.945 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 120 | ASN | 0 | -0.019 | -0.014 | 6.215 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 121 | ALA | 0 | -0.047 | -0.024 | 6.309 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 122 | GLY | 0 | 0.007 | -0.006 | 7.960 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 123 | ILE | 0 | 0.016 | 0.009 | 2.290 | -0.337 | 0.024 | 1.501 | -0.293 | -1.568 | 0.000 |
120 | A | 124 | LYS | 1 | 0.960 | 0.983 | 3.665 | -0.038 | 0.531 | 0.024 | -0.187 | -0.407 | -0.001 |
121 | A | 125 | GLN | 0 | -0.025 | -0.010 | 4.603 | 0.090 | 0.157 | -0.001 | -0.003 | -0.063 | 0.000 |
122 | A | 126 | TYR | 0 | 0.022 | 0.010 | 4.439 | -0.019 | 0.093 | -0.001 | -0.007 | -0.104 | 0.000 |
123 | A | 127 | ASP | -1 | -0.921 | -0.948 | 2.506 | -0.710 | 1.341 | 1.508 | -1.339 | -2.220 | -0.012 |
124 | A | 128 | LEU | 0 | -0.012 | -0.018 | 4.242 | -0.070 | 0.017 | 0.000 | -0.022 | -0.066 | 0.000 |
125 | A | 129 | VAL | 0 | -0.043 | -0.009 | 7.874 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 130 | THR | 0 | 0.025 | 0.003 | 6.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 131 | SER | 0 | -0.015 | -0.006 | 7.293 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 132 | LYS | 1 | 0.917 | 0.956 | 9.001 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 133 | GLU | -1 | -0.830 | -0.906 | 11.551 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 134 | GLU | -1 | -0.878 | -0.925 | 8.414 | 1.687 | 1.687 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 135 | LEU | 0 | 0.006 | 0.001 | 12.261 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 136 | LEU | 0 | -0.025 | 0.000 | 14.566 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 137 | LYS | 1 | 0.809 | 0.898 | 14.474 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 138 | LYS | 1 | 0.911 | 0.955 | 14.436 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 139 | THR | 0 | -0.073 | -0.036 | 17.489 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |