FMODB ID: M9VKZ
Calculation Name: 1BKB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1BKB
Chain ID: A
UniProt ID: P56635
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 136 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1121849.11619 |
---|---|
FMO2-HF: Nuclear repulsion | 1068823.431399 |
FMO2-HF: Total energy | -53025.684791 |
FMO2-MP2: Total energy | -53179.952198 |
3D Structure
Ligand structure
Ligand Interaction
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:LYS)
Summations of interaction energy for
fragment #1(A:4:LYS)
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. |
-77.345 | -73.4 | 0.88 | -1.934 | -2.89 | -0.014 |
Interaction energy analysis for fragmet #1(A:4:LYS)
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 | -0.018 | -0.013 | 2.659 | -14.922 | -11.126 | 0.882 | -1.921 | -2.756 | -0.014 |
4 | A | 7 | MET | 0 | 0.026 | 0.003 | 4.892 | 4.097 | 4.215 | -0.001 | -0.012 | -0.105 | 0.000 |
5 | A | 8 | SER | 0 | -0.019 | -0.006 | 8.605 | -0.919 | -0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | THR | 0 | 0.005 | 0.017 | 11.359 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LYS | 1 | 0.980 | 0.997 | 13.208 | 16.723 | 16.723 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | TYR | 0 | -0.007 | -0.017 | 15.282 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | VAL | 0 | -0.020 | 0.002 | 19.801 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | GLU | -1 | -0.848 | -0.923 | 23.537 | -10.899 | -10.899 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ALA | 0 | 0.017 | 0.002 | 26.450 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLY | 0 | -0.077 | -0.055 | 27.595 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | GLU | -1 | -0.932 | -0.962 | 27.259 | -10.972 | -10.972 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | LEU | 0 | -0.067 | -0.012 | 24.292 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | LYS | 1 | 0.933 | 0.941 | 28.251 | 10.166 | 10.166 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.906 | -0.947 | 28.952 | -9.779 | -9.779 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | GLY | 0 | -0.034 | -0.020 | 28.309 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | SER | 0 | -0.049 | -0.021 | 25.249 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | TYR | 0 | 0.019 | -0.005 | 20.429 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | VAL | 0 | 0.030 | 0.004 | 20.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | VAL | 0 | 0.004 | 0.007 | 15.315 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | ILE | 0 | -0.045 | -0.016 | 18.545 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | ASP | -1 | -0.910 | -0.962 | 18.836 | -15.019 | -15.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | GLY | 0 | -0.013 | -0.007 | 14.930 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | GLU | -1 | -0.820 | -0.915 | 14.623 | -19.385 | -19.385 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | PRO | 0 | -0.031 | 0.007 | 15.048 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | CYS | 0 | -0.027 | -0.024 | 17.781 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 31 | ARG | 1 | 0.957 | 0.991 | 21.558 | 11.973 | 11.973 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | -0.016 | -0.018 | 24.516 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | VAL | 0 | -0.043 | -0.029 | 27.247 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLU | -1 | -0.863 | -0.937 | 30.597 | -9.074 | -9.074 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ILE | 0 | -0.022 | -0.009 | 29.786 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | GLU | -1 | -0.941 | -0.949 | 33.040 | -8.199 | -8.199 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | LYS | 1 | 0.908 | 0.955 | 32.870 | 9.212 | 9.212 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | SER | 0 | 0.054 | 0.031 | 36.961 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | LYS | 1 | 0.963 | 0.964 | 38.074 | 7.554 | 7.554 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | THR | 0 | 0.023 | 0.024 | 39.775 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | 0.016 | 0.019 | 40.281 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LYS | 1 | 0.971 | 0.983 | 41.522 | 6.284 | 6.284 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | HIS | 0 | 0.017 | -0.001 | 42.366 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLY | 0 | -0.001 | 0.011 | 38.488 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | SER | 0 | 0.056 | 0.026 | 33.247 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | ALA | 0 | -0.012 | -0.003 | 36.074 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | LYS | 1 | 0.875 | 0.935 | 32.799 | 8.638 | 8.638 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | ALA | 0 | 0.032 | 0.007 | 30.813 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ARG | 1 | 0.951 | 0.989 | 31.456 | 9.323 | 9.323 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ILE | 0 | 0.010 | -0.005 | 26.547 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | VAL | 0 | -0.010 | 0.007 | 29.170 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | ALA | 0 | 0.023 | -0.001 | 24.983 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | -0.025 | -0.013 | 25.239 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | GLY | 0 | 0.051 | 0.021 | 21.219 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | VAL | 0 | -0.046 | -0.025 | 18.666 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | PHE | 0 | -0.005 | -0.010 | 14.912 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | ASP | -1 | -0.785 | -0.845 | 18.967 | -14.892 | -14.892 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | GLY | 0 | 0.008 | 0.015 | 21.062 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | GLY | 0 | -0.017 | -0.005 | 23.188 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | LYS | 1 | 0.926 | 0.962 | 24.713 | 9.768 | 9.768 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | ARG | 1 | 0.844 | 0.889 | 20.054 | 15.195 | 15.195 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | THR | 0 | -0.028 | -0.030 | 26.029 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | LEU | 0 | 0.036 | 0.023 | 23.712 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | SER | 0 | -0.008 | -0.005 | 27.533 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | LEU | 0 | -0.002 | 0.010 | 25.264 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | PRO | 0 | -0.012 | -0.020 | 28.338 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | VAL | 0 | -0.022 | -0.026 | 29.334 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ASP | -1 | -0.849 | -0.914 | 29.511 | -10.135 | -10.135 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ALA | 0 | -0.038 | -0.001 | 25.420 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | GLN | 0 | -0.010 | -0.015 | 19.958 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | VAL | 0 | -0.027 | -0.010 | 21.605 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | GLU | -1 | -0.871 | -0.947 | 13.771 | -21.868 | -21.868 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | VAL | 0 | -0.055 | -0.020 | 17.949 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | PRO | 0 | -0.030 | -0.005 | 14.997 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ILE | 0 | -0.002 | -0.005 | 13.041 | 1.330 | 1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | ILE | 0 | -0.040 | -0.027 | 14.296 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | GLU | -1 | -0.860 | -0.884 | 14.183 | -20.817 | -20.817 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.908 | 0.950 | 16.587 | 13.721 | 13.721 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | PHE | 0 | -0.009 | -0.005 | 15.464 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | THR | 0 | 0.031 | 0.019 | 20.259 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ALA | 0 | -0.008 | -0.003 | 20.097 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | GLN | 0 | 0.040 | 0.023 | 22.140 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | ILE | 0 | -0.035 | -0.017 | 23.629 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | LEU | 0 | -0.035 | -0.013 | 21.869 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | SER | 0 | -0.032 | -0.035 | 24.616 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | VAL | 0 | 0.023 | 0.006 | 24.954 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | SER | 0 | 0.022 | 0.030 | 24.586 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | GLY | 0 | 0.006 | -0.008 | 26.936 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | ASP | -1 | -0.894 | -0.950 | 23.252 | -12.561 | -12.561 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | VAL | 0 | -0.047 | -0.033 | 19.659 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ILE | 0 | -0.011 | 0.006 | 21.087 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | GLN | 0 | 0.040 | 0.038 | 20.233 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.010 | -0.016 | 18.708 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | MET | 0 | 0.025 | 0.020 | 19.559 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ASP | -1 | -0.758 | -0.870 | 16.118 | -17.992 | -17.992 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | MET | 0 | -0.023 | -0.006 | 19.148 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ARG | 1 | 0.736 | 0.831 | 14.636 | 19.615 | 19.615 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | ASP | -1 | -0.797 | -0.903 | 15.613 | -19.131 | -19.131 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | TYR | 0 | -0.031 | -0.023 | 19.078 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | LYS | 1 | 0.820 | 0.924 | 12.319 | 21.663 | 21.663 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | THR | 0 | -0.032 | -0.026 | 17.257 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ILE | 0 | -0.040 | -0.013 | 13.809 | -1.284 | -1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLU | -1 | -0.943 | -0.967 | 15.139 | -16.289 | -16.289 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | VAL | 0 | -0.024 | -0.013 | 15.531 | -1.331 | -1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | PRO | 0 | -0.004 | 0.008 | 16.510 | 0.981 | 0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | MET | 0 | 0.081 | 0.020 | 19.415 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | LYS | 1 | 0.915 | 0.965 | 17.564 | 17.474 | 17.474 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | TYR | 0 | -0.068 | -0.032 | 14.955 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | VAL | 0 | 0.033 | 0.016 | 20.407 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | GLU | -1 | -0.877 | -0.933 | 23.353 | -12.664 | -12.664 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | GLU | -1 | -0.796 | -0.891 | 25.757 | -10.997 | -10.997 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | GLU | -1 | -0.913 | -0.963 | 28.977 | -10.489 | -10.489 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | ALA | 0 | -0.086 | -0.043 | 26.939 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | LYS | 1 | 0.858 | 0.911 | 25.962 | 12.063 | 12.063 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | GLY | 0 | -0.001 | 0.010 | 29.191 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | ARG | 1 | 0.874 | 0.929 | 31.329 | 9.782 | 9.782 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | LEU | 0 | 0.003 | 0.022 | 25.961 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ALA | 0 | 0.021 | 0.002 | 29.396 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | PRO | 0 | 0.001 | 0.001 | 28.665 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | GLY | 0 | 0.002 | -0.005 | 28.611 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.054 | -0.014 | 29.148 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | GLU | -1 | -0.882 | -0.932 | 26.575 | -11.676 | -11.676 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | VAL | 0 | -0.003 | -0.004 | 22.687 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | GLU | -1 | -0.874 | -0.918 | 22.932 | -13.113 | -13.113 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | VAL | 0 | -0.016 | -0.013 | 17.230 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | TRP | 0 | -0.071 | -0.057 | 17.921 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | GLN | 0 | 0.025 | 0.010 | 9.673 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ILE | 0 | -0.020 | -0.013 | 12.783 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LEU | 0 | -0.009 | -0.009 | 7.622 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | ASP | -1 | -0.911 | -0.951 | 5.125 | -56.420 | -56.389 | -0.001 | -0.001 | -0.029 | 0.000 |
128 | A | 131 | ARG | 1 | 0.857 | 0.942 | 8.076 | 24.958 | 24.958 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | TYR | 0 | 0.045 | 0.008 | 11.216 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | LYS | 1 | 0.792 | 0.879 | 14.867 | 14.859 | 14.859 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | ILE | 0 | 0.006 | 0.017 | 18.502 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ILE | 0 | 0.027 | 0.005 | 21.268 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ARG | 1 | 0.968 | 0.967 | 24.020 | 11.522 | 11.522 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | VAL | 0 | 0.002 | 0.001 | 26.461 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | LYS | 1 | 0.807 | 0.888 | 28.258 | 9.927 | 9.927 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLY | 0 | 0.094 | 0.064 | 26.421 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |