![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: K92M3
Calculation Name: 4E2U-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4E2U
Chain ID: A
UniProt ID: O58001
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 | 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 | 168 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1798777.314157 |
---|---|
FMO2-HF: Nuclear repulsion | 1732165.27848 |
FMO2-HF: Total energy | -66612.035677 |
FMO2-MP2: Total energy | -66808.353664 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F026213/ligand_interaction/ligand_F026213.png)
Ligand Interaction
![ligand interaction](./Kdata/F026213/ligand_interaction/ligand_interaction_F026213.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:-4:SER)
Summations of interaction energy for
fragment #1(A:-4: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. |
-2.356 | 0.807 | 1.257 | -2.227 | -2.193 | -0.001 |
Interaction energy analysis for fragmet #1(A:-4: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 | -2 | HIS | 0 | 0.028 | 0.003 | 3.819 | -1.364 | 0.980 | -0.009 | -1.221 | -1.114 | 0.003 |
4 | A | -1 | MET | 0 | -0.067 | 0.002 | 6.122 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 1 | ALA | 0 | -0.004 | -0.010 | 8.440 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 2 | PHE | 0 | 0.006 | -0.006 | 10.814 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 3 | ALA | 0 | 0.024 | 0.004 | 14.609 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 4 | ARG | 1 | 0.892 | 0.954 | 17.455 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 5 | ASP | -1 | -0.867 | -0.922 | 19.429 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 6 | THR | 0 | -0.066 | -0.039 | 18.083 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 7 | GLU | -1 | -0.912 | -0.958 | 20.623 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 8 | VAL | 0 | -0.038 | -0.025 | 18.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 9 | TYR | 0 | -0.031 | -0.049 | 21.913 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 10 | TYR | 0 | -0.067 | -0.067 | 21.931 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 11 | GLU | -1 | -0.770 | -0.828 | 23.903 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 12 | ASN | 0 | 0.032 | 0.026 | 25.058 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 13 | ASP | -1 | -0.884 | -0.933 | 27.166 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 14 | THR | 0 | -0.085 | -0.053 | 29.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 15 | VAL | 0 | -0.033 | -0.008 | 30.842 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 16 | PRO | 0 | -0.003 | -0.001 | 28.693 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 17 | HIS | 0 | 0.008 | -0.003 | 26.406 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 18 | MET | 0 | -0.031 | -0.022 | 26.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 19 | GLU | -1 | -0.727 | -0.809 | 24.217 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 20 | SER | 0 | 0.017 | -0.017 | 22.945 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 21 | ILE | 0 | -0.004 | -0.003 | 15.449 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 22 | GLU | -1 | -0.845 | -0.930 | 19.420 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 23 | GLU | -1 | -0.859 | -0.890 | 20.903 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 24 | MET | 0 | 0.009 | 0.025 | 20.262 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 25 | TYR | 0 | -0.053 | -0.077 | 15.434 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 26 | SER | 0 | -0.021 | -0.011 | 20.098 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 27 | LYS | 1 | 0.781 | 0.886 | 23.396 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 28 | TYR | 0 | 0.027 | -0.027 | 21.413 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 29 | ALA | 0 | 0.006 | 0.013 | 21.066 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 30 | SER | 0 | -0.108 | -0.066 | 22.561 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 31 | MET | 0 | -0.113 | -0.036 | 25.209 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 32 | ASN | 0 | -0.045 | -0.041 | 21.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 33 | GLY | 0 | -0.004 | 0.016 | 22.829 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 34 | GLU | -1 | -0.798 | -0.875 | 18.637 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 35 | LEU | 0 | -0.031 | -0.019 | 15.948 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 36 | PRO | 0 | -0.008 | -0.010 | 14.807 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 37 | PHE | 0 | -0.040 | -0.021 | 8.162 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 38 | ASP | -1 | -0.848 | -0.901 | 4.718 | 0.944 | 0.921 | -0.001 | -0.007 | 0.031 | 0.000 |
43 | A | 39 | ASN | 0 | -0.047 | -0.025 | 6.156 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 40 | GLY | 0 | -0.014 | -0.008 | 9.284 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 41 | TYR | 0 | -0.064 | -0.024 | 12.149 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 42 | ALA | 0 | 0.035 | 0.014 | 12.504 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 43 | VAL | 0 | 0.016 | 0.020 | 14.445 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 44 | PRO | 0 | 0.006 | 0.008 | 17.051 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 45 | LEU | 0 | 0.016 | 0.016 | 17.759 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 46 | ASP | -1 | -0.852 | -0.919 | 20.026 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 47 | ASN | 0 | -0.084 | -0.053 | 23.028 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 48 | VAL | 0 | 0.029 | 0.034 | 21.068 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 49 | PHE | 0 | -0.053 | -0.035 | 21.579 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 50 | VAL | 0 | 0.030 | 0.016 | 18.717 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 51 | TYR | 0 | -0.051 | -0.039 | 22.082 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 52 | THR | 0 | -0.024 | -0.015 | 18.433 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 53 | LEU | 0 | 0.018 | 0.000 | 20.324 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 54 | ASP | -1 | -0.793 | -0.880 | 20.341 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 55 | ILE | 0 | -0.031 | -0.035 | 18.728 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 56 | ALA | 0 | -0.036 | -0.005 | 22.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 57 | SER | 0 | -0.053 | -0.059 | 24.175 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 58 | GLY | 0 | -0.001 | 0.002 | 25.769 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 59 | GLU | -1 | -0.865 | -0.898 | 26.251 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 60 | ILE | 0 | 0.009 | 0.008 | 25.103 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 61 | LYS | 1 | 0.780 | 0.881 | 23.336 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 62 | LYS | 1 | 0.890 | 0.930 | 24.008 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 63 | THR | 0 | -0.015 | -0.028 | 19.124 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 64 | ARG | 1 | 0.866 | 0.919 | 18.982 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 65 | ALA | 0 | 0.039 | 0.024 | 16.792 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 66 | SER | 0 | -0.060 | -0.042 | 13.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 67 | TYR | 0 | -0.036 | -0.038 | 8.565 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 68 | ILE | 0 | 0.012 | 0.032 | 14.143 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 69 | TYR | 0 | -0.055 | -0.072 | 8.813 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 70 | ARG | 1 | 0.840 | 0.908 | 12.629 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 71 | GLU | -1 | -0.788 | -0.869 | 8.453 | -1.764 | -1.764 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 72 | LYS | 1 | 0.863 | 0.936 | 12.533 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 73 | VAL | 0 | 0.035 | 0.024 | 10.712 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 74 | GLU | -1 | -0.830 | -0.905 | 13.220 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 75 | LYS | 1 | 0.783 | 0.864 | 14.453 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 76 | LEU | 0 | -0.015 | -0.002 | 13.488 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 77 | ILE | 0 | -0.012 | -0.002 | 15.149 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 78 | GLU | -1 | -0.797 | -0.887 | 16.930 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 79 | ILE | 0 | 0.012 | 0.000 | 17.420 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 80 | LYS | 1 | 0.818 | 0.910 | 21.330 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 81 | LEU | 0 | 0.040 | 0.021 | 23.815 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 82 | SER | 0 | -0.010 | -0.026 | 27.169 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 83 | SER | 0 | -0.026 | -0.007 | 29.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 84 | GLY | 0 | -0.016 | -0.008 | 30.151 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 85 | TYR | 0 | 0.007 | -0.005 | 22.602 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 86 | SER | 0 | -0.024 | -0.030 | 23.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 87 | LEU | 0 | 0.062 | 0.059 | 17.451 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 88 | LYS | 1 | 0.840 | 0.903 | 18.158 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 89 | VAL | 0 | 0.046 | 0.027 | 13.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 90 | THR | 0 | 0.061 | 0.030 | 8.677 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 91 | PRO | 0 | 0.007 | -0.015 | 10.869 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 92 | SER | 0 | -0.007 | 0.000 | 6.519 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 93 | HIS | 0 | -0.012 | 0.008 | 9.144 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 94 | PRO | 0 | -0.021 | -0.007 | 9.073 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 95 | VAL | 0 | 0.013 | -0.004 | 12.082 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 96 | LEU | 0 | 0.020 | 0.014 | 15.702 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 97 | LEU | 0 | -0.009 | -0.008 | 18.491 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 98 | PHE | 0 | 0.023 | 0.006 | 21.163 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 99 | ARG | 1 | 0.734 | 0.839 | 19.350 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 100 | ASP | -1 | -0.929 | -0.947 | 24.258 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 101 | GLY | 0 | 0.053 | 0.027 | 24.512 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 102 | LEU | 0 | -0.021 | -0.013 | 22.027 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 103 | GLN | 0 | -0.037 | -0.028 | 19.121 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 104 | TRP | 0 | 0.020 | 0.011 | 14.016 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 105 | VAL | 0 | -0.013 | -0.008 | 15.088 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 106 | PRO | 0 | 0.020 | 0.020 | 11.359 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 107 | ALA | 0 | 0.042 | 0.021 | 12.709 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 108 | ALA | 0 | -0.033 | -0.029 | 13.856 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 109 | GLU | -1 | -0.947 | -0.967 | 14.798 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 110 | VAL | 0 | -0.042 | -0.004 | 17.126 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 111 | LYS | 1 | 0.852 | 0.911 | 19.536 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 112 | PRO | 0 | -0.009 | -0.017 | 23.134 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 113 | GLY | 0 | 0.012 | 0.001 | 26.436 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 114 | ASP | -1 | -0.772 | -0.835 | 22.392 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 115 | VAL | 0 | -0.002 | -0.002 | 24.887 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 116 | VAL | 0 | 0.012 | 0.002 | 20.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 117 | VAL | 0 | -0.010 | -0.005 | 21.941 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 118 | GLY | 0 | 0.005 | -0.001 | 22.640 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 119 | VAL | 0 | -0.037 | -0.018 | 24.656 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 120 | ARG | 1 | 0.863 | 0.900 | 26.859 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ASN | 0 | -0.048 | -0.034 | 30.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | GLY | 0 | 0.016 | 0.017 | 30.743 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | GLU | -1 | -0.967 | -0.966 | 31.204 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | LEU | 0 | -0.003 | -0.009 | 25.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | GLU | -1 | -0.806 | -0.878 | 27.807 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | PHE | 0 | -0.002 | -0.012 | 26.613 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | HIS | 0 | -0.016 | -0.007 | 26.173 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | GLU | -1 | -0.869 | -0.922 | 26.236 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | VAL | 0 | -0.016 | -0.007 | 22.817 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | SER | 0 | -0.017 | 0.005 | 26.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | SER | 0 | -0.032 | -0.037 | 26.381 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | VAL | 0 | 0.021 | 0.018 | 20.895 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | ARG | 1 | 0.818 | 0.903 | 21.361 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | ILE | 0 | 0.030 | 0.027 | 15.920 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | ILE | 0 | -0.052 | -0.031 | 18.890 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | ASP | -1 | -0.808 | -0.891 | 18.796 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | TYR | 0 | -0.069 | -0.051 | 16.883 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | ASN | 0 | -0.035 | -0.032 | 17.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ASN | 0 | -0.014 | -0.010 | 17.861 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | TRP | 0 | 0.032 | 0.011 | 15.547 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | VAL | 0 | -0.023 | 0.016 | 12.041 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | TYR | 0 | 0.013 | -0.019 | 13.140 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | ASP | -1 | -0.758 | -0.859 | 9.857 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | LEU | 0 | 0.010 | -0.002 | 12.418 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | VAL | 0 | 0.028 | 0.031 | 9.531 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ILE | 0 | 0.038 | 0.021 | 12.300 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | PRO | 0 | -0.034 | -0.034 | 12.841 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | GLU | -1 | -0.911 | -0.903 | 13.924 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | THR | 0 | 0.016 | -0.021 | 16.120 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | HIS | 0 | -0.072 | -0.022 | 11.056 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | ASN | 0 | -0.012 | -0.006 | 12.956 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | PHE | 0 | 0.039 | 0.039 | 14.367 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ILE | 0 | -0.020 | 0.003 | 18.477 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | ALA | 0 | 0.017 | 0.020 | 21.088 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | PRO | 0 | 0.035 | 0.002 | 22.660 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ASN | 0 | -0.063 | -0.026 | 24.188 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | GLY | 0 | 0.034 | 0.018 | 25.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | LEU | 0 | -0.030 | -0.011 | 21.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | VAL | 0 | 0.001 | 0.007 | 18.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | LEU | 0 | -0.035 | -0.008 | 16.413 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | HIS | 1 | 0.888 | 0.937 | 10.054 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | ASN | 0 | 0.003 | -0.035 | 9.618 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | ALA | 0 | -0.015 | 0.008 | 6.475 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | GLN | 0 | -0.001 | 0.004 | 2.203 | -0.916 | -0.074 | 1.267 | -0.999 | -1.110 | -0.004 |