![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 176VZ
Calculation Name: 4AEZ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AEZ
Chain ID: B
UniProt ID: O14417
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2062529.170591 |
---|---|
FMO2-HF: Nuclear repulsion | 1988771.359354 |
FMO2-HF: Total energy | -73757.811237 |
FMO2-MP2: Total energy | -73972.433618 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026188/ligand_interaction/ligand_F026188.png)
Ligand Interaction
![ligand interaction](./Kdata/F026188/ligand_interaction/ligand_interaction_F026188.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(B:13:LYS)
Summations of interaction energy for
fragment #1(B:13: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. |
2.631 | 9.0509999999999 | 2.656 | -3.243 | -5.83 | -0.007 |
Interaction energy analysis for fragmet #1(B:13: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 | B | 15 | SER | 0 | 0.018 | 0.000 | 3.423 | 6.865 | 8.741 | 0.039 | -0.631 | -1.284 | 0.002 |
4 | B | 16 | SER | 0 | 0.091 | 0.036 | 2.189 | -2.292 | -0.277 | 2.350 | -1.849 | -2.516 | -0.007 |
5 | B | 17 | LYS | 1 | 0.947 | 1.007 | 3.557 | 32.229 | 32.541 | 0.003 | -0.055 | -0.261 | 0.000 |
6 | B | 18 | LEU | 0 | -0.014 | -0.007 | 5.672 | 3.793 | 3.793 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 19 | VAL | 0 | 0.029 | 0.012 | 6.986 | 2.671 | 2.671 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 20 | SER | 0 | 0.013 | -0.007 | 6.681 | 2.558 | 2.558 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 21 | GLU | -1 | -0.927 | -0.968 | 9.175 | -19.983 | -19.983 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 22 | PHE | 0 | 0.001 | -0.001 | 11.187 | 1.632 | 1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 23 | PHE | 0 | 0.044 | 0.009 | 10.754 | 1.165 | 1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 24 | GLU | -1 | -0.898 | -0.945 | 13.417 | -15.867 | -15.867 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 25 | TYR | 0 | -0.020 | -0.027 | 15.223 | 0.938 | 0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 26 | ALA | 0 | -0.004 | 0.011 | 16.729 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 27 | VAL | 0 | 0.038 | 0.015 | 17.432 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 28 | ASN | 0 | -0.001 | -0.010 | 19.108 | 1.169 | 1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 29 | SER | 0 | -0.031 | -0.015 | 21.131 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 30 | ILE | 0 | 0.004 | 0.007 | 21.124 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 31 | LEU | 0 | -0.008 | -0.003 | 23.031 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 32 | PHE | 0 | -0.015 | 0.000 | 25.647 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 33 | GLN | 0 | -0.037 | -0.036 | 25.857 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 34 | ARG | 1 | 0.751 | 0.863 | 27.407 | 9.636 | 9.636 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 35 | GLY | 0 | 0.027 | 0.024 | 29.973 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 36 | ILE | 0 | -0.057 | -0.017 | 27.539 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 37 | TYR | 0 | 0.002 | -0.007 | 26.329 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 38 | PRO | 0 | 0.062 | 0.026 | 30.856 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 39 | ALA | 0 | 0.015 | -0.009 | 31.646 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 40 | GLU | -1 | -0.958 | -0.970 | 31.630 | -8.339 | -8.339 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 41 | ASP | -1 | -0.846 | -0.903 | 29.747 | -9.158 | -9.158 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 42 | PHE | 0 | -0.086 | -0.054 | 24.890 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 43 | LYS | 1 | 0.948 | 0.985 | 24.995 | 11.801 | 11.801 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 44 | VAL | 0 | 0.017 | 0.005 | 26.315 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 45 | VAL | 0 | -0.046 | -0.023 | 21.551 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 46 | ARG | 1 | 0.903 | 0.950 | 23.391 | 11.720 | 11.720 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 47 | LYS | 1 | 0.919 | 0.972 | 14.391 | 18.625 | 18.625 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 48 | TYR | 0 | 0.090 | 0.043 | 13.578 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 49 | GLY | 0 | 0.001 | 0.003 | 19.533 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 50 | LEU | 0 | -0.019 | -0.016 | 21.964 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 51 | ASN | 0 | -0.031 | -0.022 | 24.050 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 52 | MET | 0 | 0.006 | 0.023 | 19.524 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 53 | LEU | 0 | 0.045 | 0.023 | 23.683 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 54 | VAL | 0 | -0.029 | -0.026 | 20.637 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 55 | SER | 0 | 0.053 | 0.029 | 23.266 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 56 | VAL | 0 | -0.085 | -0.068 | 24.424 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 57 | ASP | -1 | -0.779 | -0.875 | 26.956 | -9.695 | -9.695 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 58 | GLU | -1 | -0.831 | -0.913 | 25.559 | -11.715 | -11.715 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 59 | GLU | -1 | -0.909 | -0.948 | 25.323 | -9.913 | -9.913 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 60 | VAL | 0 | -0.002 | 0.004 | 23.898 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 61 | LYS | 1 | 0.798 | 0.876 | 21.918 | 11.129 | 11.129 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 62 | THR | 0 | -0.024 | -0.016 | 20.592 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 63 | TYR | 0 | -0.022 | 0.003 | 20.608 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 64 | ILE | 0 | 0.028 | 0.005 | 17.530 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 65 | ARG | 1 | 0.918 | 0.960 | 16.524 | 13.938 | 13.938 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 66 | LYS | 1 | 0.953 | 0.982 | 15.698 | 10.953 | 10.953 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 67 | ILE | 0 | 0.033 | 0.025 | 15.781 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 68 | VAL | 0 | 0.023 | 0.001 | 11.770 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 69 | SER | 0 | -0.043 | -0.017 | 11.296 | -1.870 | -1.870 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 70 | GLN | 0 | 0.022 | 0.005 | 10.936 | -1.335 | -1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 71 | LEU | 0 | 0.013 | 0.005 | 11.015 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 72 | HIS | 0 | -0.012 | -0.003 | 4.113 | -1.669 | -1.532 | -0.001 | -0.010 | -0.125 | 0.000 |
61 | B | 73 | LYS | 1 | 0.915 | 0.957 | 6.350 | 16.815 | 16.815 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 74 | TRP | 0 | 0.030 | 0.008 | 7.916 | -1.730 | -1.730 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 75 | MET | 0 | -0.015 | 0.012 | 5.185 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 76 | PHE | 0 | -0.145 | -0.062 | 2.880 | -6.412 | -4.916 | 0.264 | -0.598 | -1.161 | -0.002 |
65 | B | 77 | ALA | 0 | -0.017 | -0.011 | 4.404 | -1.971 | -1.873 | -0.001 | -0.012 | -0.084 | 0.000 |
66 | B | 78 | LYS | 1 | 0.881 | 0.932 | 5.724 | 34.536 | 34.536 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 79 | LYS | 1 | 0.878 | 0.928 | 8.296 | 19.983 | 19.983 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 80 | ILE | 0 | -0.023 | 0.002 | 9.485 | 1.264 | 1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 81 | GLN | 0 | -0.018 | -0.024 | 11.757 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 82 | LYS | 1 | 0.862 | 0.935 | 14.559 | 14.010 | 14.010 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 83 | LEU | 0 | 0.000 | 0.014 | 14.482 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 84 | ILE | 0 | -0.054 | -0.023 | 16.466 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 85 | LEU | 0 | -0.013 | 0.003 | 20.181 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 86 | VAL | 0 | 0.003 | 0.005 | 22.286 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 87 | ILE | 0 | -0.001 | 0.002 | 25.955 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 88 | THR | 0 | 0.003 | -0.040 | 28.797 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 89 | SER | 0 | 0.031 | -0.012 | 31.998 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 90 | LYS | 1 | 0.897 | 0.931 | 33.813 | 8.149 | 8.149 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 91 | CYS | 0 | -0.060 | -0.010 | 36.589 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 92 | SER | 0 | 0.047 | 0.022 | 38.999 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 93 | GLY | 0 | -0.026 | -0.003 | 36.056 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 94 | GLU | -1 | -0.935 | -0.966 | 35.318 | -7.636 | -7.636 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 95 | ASP | -1 | -0.843 | -0.890 | 30.593 | -9.230 | -9.230 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 96 | LEU | 0 | 0.004 | -0.009 | 32.206 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 97 | GLU | -1 | -0.744 | -0.860 | 28.103 | -9.623 | -9.623 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 98 | ARG | 1 | 0.810 | 0.904 | 23.630 | 10.934 | 10.934 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 99 | TRP | 0 | -0.006 | -0.017 | 22.143 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 100 | GLN | 0 | 0.011 | 0.001 | 20.099 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 101 | PHE | 0 | -0.027 | -0.026 | 15.667 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 102 | ASN | 0 | -0.024 | -0.012 | 16.366 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 103 | VAL | 0 | -0.011 | -0.015 | 10.087 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 104 | GLU | -1 | -0.905 | -0.945 | 13.168 | -15.872 | -15.872 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 105 | MET | 0 | -0.064 | -0.040 | 8.814 | -2.654 | -2.654 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 106 | VAL | 0 | -0.030 | -0.012 | 11.596 | 1.332 | 1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 107 | ASP | -1 | -0.950 | -0.964 | 13.248 | -18.210 | -18.210 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 117 | ASN | 0 | 0.041 | 0.010 | 10.169 | -1.524 | -1.524 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 118 | LYS | 1 | 0.990 | 0.971 | 10.813 | 21.969 | 21.969 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 119 | GLU | -1 | -0.905 | -0.948 | 12.552 | -16.336 | -16.336 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 120 | ASP | -1 | -0.802 | -0.895 | 10.924 | -23.416 | -23.416 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 121 | GLU | -1 | -0.988 | -0.983 | 9.073 | -29.195 | -29.195 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 122 | LEU | 0 | -0.020 | -0.015 | 12.012 | 1.086 | 1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 123 | ARG | 1 | 0.805 | 0.888 | 12.247 | 22.288 | 22.288 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 124 | VAL | 0 | 0.009 | 0.006 | 11.035 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 125 | GLN | 0 | -0.027 | -0.018 | 13.228 | 2.242 | 2.242 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 126 | LYS | 1 | 0.874 | 0.931 | 16.271 | 14.584 | 14.584 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 127 | GLU | -1 | -0.803 | -0.896 | 16.236 | -17.800 | -17.800 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 128 | ILE | 0 | -0.001 | 0.008 | 12.789 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 129 | GLN | 0 | -0.017 | 0.001 | 17.281 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 130 | ALA | 0 | -0.021 | -0.016 | 20.591 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 131 | LEU | 0 | -0.014 | 0.002 | 17.136 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 132 | ILE | 0 | 0.030 | 0.006 | 17.848 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 133 | ALA | 0 | -0.009 | -0.006 | 21.486 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 134 | GLN | 0 | 0.005 | -0.011 | 24.002 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 135 | ILE | 0 | 0.027 | 0.018 | 20.026 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 136 | THR | 0 | -0.012 | 0.013 | 24.507 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 137 | ALA | 0 | -0.023 | -0.012 | 27.127 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 138 | THR | 0 | -0.021 | -0.023 | 26.843 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 139 | VAL | 0 | -0.002 | 0.002 | 29.711 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 140 | THR | 0 | -0.104 | -0.058 | 32.252 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 141 | PHE | 0 | 0.006 | 0.001 | 29.597 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 142 | LEU | 0 | -0.047 | 0.000 | 28.961 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 143 | PRO | 0 | 0.025 | 0.030 | 33.712 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 144 | GLN | 0 | 0.000 | -0.016 | 35.046 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 145 | LEU | 0 | -0.031 | -0.010 | 31.536 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 146 | GLU | -1 | -0.926 | -0.961 | 36.189 | -7.054 | -7.054 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 147 | GLU | -1 | -0.866 | -0.895 | 38.041 | -7.149 | -7.149 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 148 | GLN | 0 | -0.024 | -0.008 | 33.307 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 149 | CYS | 0 | -0.018 | -0.003 | 32.030 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 150 | THR | 0 | -0.020 | -0.019 | 29.716 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 151 | PHE | 0 | -0.004 | -0.012 | 22.228 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 152 | ASN | 0 | -0.020 | -0.005 | 24.902 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 153 | VAL | 0 | -0.004 | -0.009 | 18.302 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 154 | LEU | 0 | -0.004 | 0.005 | 20.539 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 155 | VAL | 0 | 0.017 | 0.001 | 15.223 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 156 | TYR | 0 | -0.030 | -0.004 | 17.204 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 157 | ALA | 0 | 0.037 | 0.003 | 15.376 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 158 | ASP | -1 | -0.825 | -0.896 | 14.316 | -16.745 | -16.745 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 159 | LYS | 1 | 0.931 | 0.951 | 16.764 | 11.889 | 11.889 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 160 | ASP | -1 | -0.861 | -0.890 | 15.750 | -16.400 | -16.400 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 161 | SER | 0 | -0.003 | -0.020 | 14.860 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 162 | GLU | -1 | -0.934 | -0.955 | 14.696 | -14.488 | -14.488 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 163 | VAL | 0 | 0.002 | -0.009 | 15.824 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 164 | PRO | 0 | -0.033 | -0.014 | 16.498 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 165 | THR | 0 | 0.052 | 0.011 | 19.273 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 166 | ASP | -1 | -0.973 | -0.974 | 20.445 | -11.692 | -11.692 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 167 | TRP | 0 | -0.075 | -0.040 | 16.446 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 168 | VAL | 0 | 0.007 | 0.003 | 21.100 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 169 | ASP | -1 | -0.939 | -0.961 | 23.530 | -11.278 | -11.278 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 170 | SER | 0 | -0.019 | -0.028 | 24.460 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 171 | ASP | -1 | -0.875 | -0.917 | 25.825 | -9.614 | -9.614 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 172 | PRO | 0 | -0.009 | -0.010 | 24.933 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 173 | ARG | 1 | 0.897 | 0.920 | 25.926 | 9.344 | 9.344 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 174 | ILE | 0 | -0.026 | -0.009 | 27.188 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 175 | LEU | 0 | -0.048 | -0.011 | 29.075 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 176 | ARG | 1 | 0.912 | 0.958 | 31.634 | 8.452 | 8.452 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 177 | ASP | -1 | -0.920 | -0.965 | 35.144 | -7.523 | -7.523 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 178 | ALA | 0 | -0.041 | -0.018 | 32.239 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 179 | GLU | -1 | -0.909 | -0.941 | 33.720 | -8.070 | -8.070 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 180 | GLN | 0 | -0.023 | -0.032 | 28.858 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 181 | VAL | 0 | -0.018 | 0.002 | 27.603 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 182 | GLN | 0 | -0.026 | 0.001 | 21.674 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 183 | LEU | 0 | -0.017 | -0.013 | 22.715 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 184 | ARG | 1 | 0.920 | 0.957 | 21.609 | 12.128 | 12.128 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 185 | SER | 0 | 0.029 | 0.007 | 17.276 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 186 | PHE | 0 | -0.054 | -0.023 | 11.128 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 187 | SER | 0 | 0.027 | 0.015 | 13.077 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 188 | THR | 0 | -0.042 | -0.045 | 7.758 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 189 | SER | 0 | -0.016 | -0.018 | 5.538 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 190 | MET | 0 | -0.055 | -0.024 | 3.977 | -0.988 | -0.617 | 0.003 | -0.079 | -0.295 | 0.000 |
170 | B | 191 | HIS | 0 | 0.117 | 0.071 | 4.338 | 0.911 | 1.026 | -0.001 | -0.009 | -0.104 | 0.000 |
171 | B | 192 | LYS | 1 | 1.000 | 1.022 | 9.638 | 16.270 | 16.270 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 193 | ILE | 0 | -0.008 | 0.006 | 10.078 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 194 | ASP | -1 | -0.834 | -0.922 | 14.008 | -14.223 | -14.223 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 195 | CYS | 0 | -0.038 | 0.000 | 17.607 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 196 | GLN | 0 | 0.008 | -0.010 | 20.077 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 197 | VAL | 0 | 0.019 | 0.011 | 23.367 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 198 | ALA | 0 | 0.002 | 0.007 | 25.960 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 199 | TYR | 0 | 0.029 | -0.004 | 28.874 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 200 | ARG | 1 | 0.979 | 0.997 | 31.839 | 7.934 | 7.934 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 201 | VAL | 0 | 0.016 | 0.024 | 35.461 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |