![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 8N54Y
Calculation Name: 5GKM-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5GKM
Chain ID: A
UniProt ID: Q94C10
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 158 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1538478.172565 |
---|---|
FMO2-HF: Nuclear repulsion | 1476954.551667 |
FMO2-HF: Total energy | -61523.620898 |
FMO2-MP2: Total energy | -61700.929288 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F040108/ligand_interaction/ligand_F040108.png)
Ligand Interaction
![ligand interaction](./Kdata/F040108/ligand_interaction/ligand_interaction_F040108.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:75:LEU)
Summations of interaction energy for
fragment #1(A:75: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. |
17.02 | -69.536 | 141.92 | -35.403 | -19.961 | -0.018 |
Interaction energy analysis for fragmet #1(A:75: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 | 77 | SER | 0 | 0.001 | -0.024 | 3.714 | -1.571 | 0.022 | -0.008 | -0.637 | -0.948 | 0.000 |
4 | A | 78 | MET | 0 | -0.052 | 0.051 | 2.086 | 26.206 | -66.132 | 137.632 | -31.781 | -13.514 | -0.002 |
5 | A | 79 | VAL | 0 | 0.024 | 0.000 | 3.876 | -0.455 | -0.174 | 0.002 | -0.091 | -0.192 | 0.000 |
6 | A | 80 | PHE | 0 | -0.024 | -0.030 | 3.392 | -1.122 | -0.196 | 0.036 | -0.354 | -0.608 | 0.002 |
7 | A | 81 | GLU | -1 | -0.896 | -0.909 | 2.021 | -4.707 | -3.105 | 2.951 | -2.094 | -2.459 | 0.003 |
8 | A | 82 | ARG | 1 | 0.910 | 0.928 | 2.413 | -1.469 | -0.625 | 1.307 | -0.402 | -1.749 | -0.021 |
9 | A | 83 | PHE | 0 | 0.002 | 0.013 | 4.649 | 0.751 | 0.876 | -0.001 | -0.008 | -0.116 | 0.000 |
10 | A | 84 | THR | 0 | 0.008 | 0.000 | 4.869 | -0.712 | -0.583 | -0.001 | -0.003 | -0.124 | 0.000 |
11 | A | 85 | GLU | -1 | -0.820 | -0.931 | 6.695 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 86 | ARG | 1 | 0.791 | 0.886 | 7.441 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 87 | ALA | 0 | -0.005 | -0.003 | 8.580 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 88 | ILE | 0 | 0.025 | 0.015 | 3.773 | -0.083 | 0.199 | 0.002 | -0.033 | -0.251 | 0.000 |
15 | A | 89 | ARG | 1 | 0.841 | 0.927 | 7.142 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 90 | ALA | 0 | 0.033 | 0.018 | 9.963 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 91 | ILE | 0 | -0.011 | 0.009 | 7.914 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 92 | ILE | 0 | 0.028 | 0.037 | 6.599 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 93 | PHE | 0 | -0.057 | -0.047 | 10.388 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 94 | SER | 0 | -0.019 | -0.041 | 12.683 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 95 | GLN | 0 | 0.014 | 0.023 | 10.457 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 96 | LYS | 1 | 0.890 | 0.943 | 14.296 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 97 | GLU | -1 | -0.763 | -0.864 | 16.541 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 98 | ALA | 0 | 0.027 | 0.036 | 17.866 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 99 | LYS | 1 | 0.942 | 0.978 | 18.330 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 100 | SER | 0 | -0.111 | -0.093 | 20.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 101 | LEU | 0 | 0.034 | 0.040 | 22.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 102 | GLY | 0 | -0.009 | -0.001 | 23.826 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 103 | LYS | 1 | 0.772 | 0.877 | 21.294 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 104 | ASP | -1 | -0.924 | -0.967 | 20.199 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 105 | MET | 0 | -0.018 | -0.018 | 17.952 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 106 | VAL | 0 | -0.002 | 0.014 | 14.325 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 107 | TYR | 0 | 0.041 | 0.027 | 17.413 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 108 | THR | 0 | 0.017 | -0.022 | 18.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 109 | GLN | 0 | 0.036 | 0.009 | 20.078 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 110 | HIS | 0 | 0.052 | 0.028 | 18.376 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 111 | LEU | 0 | -0.001 | -0.002 | 13.879 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 112 | LEU | 0 | -0.021 | -0.006 | 16.924 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 113 | LEU | 0 | -0.010 | -0.003 | 19.660 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 114 | GLY | 0 | 0.017 | 0.010 | 15.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 115 | LEU | 0 | -0.024 | -0.021 | 14.753 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 116 | ILE | 0 | -0.046 | -0.016 | 16.957 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 117 | ALA | 0 | -0.020 | -0.011 | 17.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 118 | GLU | -1 | -0.853 | -0.928 | 13.304 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 119 | ASP | -1 | -0.819 | -0.896 | 16.533 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 120 | ARG | 1 | 0.944 | 0.969 | 15.510 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 121 | ASP | -1 | -0.830 | -0.893 | 20.682 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 122 | PRO | 0 | -0.032 | -0.014 | 23.138 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 123 | GLN | 0 | -0.026 | -0.023 | 26.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 124 | GLY | 0 | 0.025 | 0.025 | 25.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 125 | PHE | 0 | -0.006 | -0.003 | 19.601 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 126 | LEU | 0 | -0.022 | -0.009 | 20.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 127 | GLY | 0 | 0.017 | 0.014 | 23.828 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 128 | SER | 0 | -0.086 | -0.060 | 26.550 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 129 | GLY | 0 | 0.016 | 0.011 | 28.578 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 130 | ILE | 0 | -0.059 | -0.022 | 25.501 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 131 | THR | 0 | 0.021 | 0.003 | 25.758 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 132 | ILE | 0 | 0.047 | -0.004 | 21.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 133 | ASP | -1 | -0.889 | -0.941 | 24.424 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 134 | LYS | 1 | 0.968 | 0.986 | 27.434 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 135 | ALA | 0 | 0.014 | 0.008 | 24.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 136 | ARG | 1 | 0.813 | 0.865 | 21.084 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 137 | GLU | -1 | -0.927 | -0.951 | 26.149 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 138 | ALA | 0 | -0.034 | -0.012 | 28.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 139 | VAL | 0 | -0.027 | -0.025 | 24.193 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 140 | TRP | 0 | 0.033 | 0.027 | 27.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 141 | SER | 0 | 0.007 | 0.013 | 29.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 142 | ILE | 0 | -0.138 | -0.082 | 29.429 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 143 | TRP | 0 | -0.068 | -0.066 | 26.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 144 | ASP | -1 | -0.825 | -0.900 | 28.454 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 145 | GLU | -1 | -0.915 | -0.934 | 31.545 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 146 | ALA | 0 | -0.051 | -0.023 | 34.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 147 | ASN | 0 | -0.069 | -0.020 | 35.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 148 | SER | 0 | 0.076 | 0.042 | 31.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 149 | ASP | -1 | -0.831 | -0.916 | 28.501 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 150 | SER | 0 | 0.014 | -0.007 | 29.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 151 | LYS | 1 | 0.820 | 0.907 | 27.848 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 152 | GLN | 0 | -0.067 | -0.023 | 24.446 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 153 | GLU | -1 | -0.905 | -0.947 | 26.362 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 154 | GLU | -1 | -0.871 | -0.929 | 21.444 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 155 | ALA | 0 | 0.031 | 0.023 | 24.303 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 156 | SER | 0 | -0.035 | -0.021 | 19.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 157 | SER | 0 | 0.010 | -0.007 | 19.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 158 | THR | 0 | -0.069 | -0.037 | 17.025 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 159 | SER | 0 | 0.029 | 0.005 | 18.580 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 160 | TYR | 0 | 0.028 | 0.015 | 15.806 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 161 | SER | 0 | 0.027 | 0.017 | 16.007 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 162 | LYS | 1 | 0.879 | 0.937 | 10.367 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 163 | SER | 0 | 0.030 | 0.003 | 14.749 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 164 | THR | 0 | -0.007 | -0.016 | 9.329 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 165 | ASP | -1 | -0.894 | -0.929 | 10.147 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 166 | MET | 0 | -0.095 | -0.049 | 12.263 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 167 | PRO | 0 | 0.043 | 0.068 | 13.044 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 168 | PHE | 0 | -0.011 | -0.019 | 9.795 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 169 | SER | 0 | 0.066 | 0.024 | 15.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 170 | ILE | 0 | -0.010 | -0.010 | 17.572 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 171 | SER | 0 | 0.005 | -0.021 | 19.195 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 172 | THR | 0 | 0.032 | 0.020 | 14.407 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 173 | LYS | 1 | 0.911 | 0.952 | 13.273 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 174 | ARG | 1 | 0.979 | 1.002 | 15.603 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 175 | VAL | 0 | -0.006 | 0.001 | 15.949 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 176 | PHE | 0 | -0.033 | -0.024 | 11.504 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 177 | GLU | -1 | -0.907 | -0.946 | 13.342 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 178 | ALA | 0 | 0.037 | 0.016 | 15.012 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 179 | ALA | 0 | -0.040 | -0.010 | 13.318 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 180 | VAL | 0 | -0.019 | -0.024 | 10.777 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 181 | GLU | -1 | -0.920 | -0.962 | 13.268 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 182 | TYR | 0 | -0.022 | -0.032 | 16.668 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 183 | SER | 0 | -0.045 | -0.028 | 12.128 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 184 | ARG | 1 | 0.977 | 0.979 | 11.915 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 185 | THR | 0 | -0.035 | 0.001 | 15.710 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 186 | MET | 0 | -0.117 | -0.067 | 17.618 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 187 | ASP | -1 | -0.934 | -0.947 | 16.948 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 188 | CYS | 0 | -0.059 | -0.019 | 12.661 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 189 | GLN | 0 | 0.027 | 0.016 | 10.413 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 190 | TYR | 0 | -0.006 | -0.010 | 8.338 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 191 | ILE | 0 | 0.051 | 0.041 | 8.370 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 192 | ALA | 0 | -0.033 | -0.033 | 9.442 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 193 | PRO | 0 | 0.027 | -0.001 | 11.816 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 194 | GLU | -1 | -0.773 | -0.888 | 14.090 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 195 | HIS | 0 | 0.069 | 0.052 | 13.599 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 196 | ILE | 0 | -0.006 | -0.009 | 11.107 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 197 | ALA | 0 | -0.019 | -0.004 | 15.609 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 198 | VAL | 0 | 0.005 | 0.006 | 18.973 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 199 | GLY | 0 | 0.040 | 0.031 | 18.379 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 200 | LEU | 0 | -0.026 | -0.009 | 18.714 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 201 | PHE | 0 | -0.024 | -0.040 | 20.327 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 202 | THR | 0 | -0.036 | -0.024 | 22.429 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 203 | VAL | 0 | -0.061 | -0.020 | 20.305 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 204 | ASP | -1 | -0.779 | -0.870 | 21.959 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 205 | ASP | -1 | -0.842 | -0.877 | 23.271 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 206 | GLY | 0 | -0.026 | -0.018 | 25.898 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 207 | SER | 0 | -0.088 | -0.091 | 24.106 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 208 | ALA | 0 | 0.025 | 0.003 | 22.917 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 209 | GLY | 0 | 0.056 | 0.019 | 24.880 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 210 | ARG | 1 | 0.885 | 0.951 | 28.319 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 211 | VAL | 0 | 0.037 | 0.022 | 25.355 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 212 | LEU | 0 | 0.007 | 0.002 | 25.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 213 | LYS | 1 | 0.955 | 0.981 | 29.027 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 214 | ARG | 1 | 0.883 | 0.944 | 31.357 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 215 | LEU | 0 | -0.030 | -0.025 | 27.534 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 216 | GLY | 0 | -0.006 | 0.023 | 31.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 217 | ALA | 0 | -0.009 | 0.009 | 29.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 218 | ASN | 0 | -0.014 | -0.024 | 31.458 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 219 | MET | 0 | 0.069 | 0.041 | 26.405 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 220 | ASN | 0 | 0.021 | 0.002 | 27.613 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 221 | LEU | 0 | 0.007 | 0.002 | 28.696 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 222 | LEU | 0 | 0.015 | 0.019 | 25.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 223 | THR | 0 | 0.018 | 0.005 | 23.558 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 224 | ALA | 0 | -0.009 | -0.001 | 24.110 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 225 | ALA | 0 | 0.031 | 0.017 | 25.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 226 | ALA | 0 | -0.009 | -0.001 | 20.183 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 227 | LEU | 0 | 0.021 | -0.002 | 20.799 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 228 | THR | 0 | -0.051 | -0.028 | 22.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 229 | ARG | 1 | 0.790 | 0.881 | 19.005 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 230 | LEU | 0 | -0.059 | -0.026 | 15.894 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 231 | LYS | 1 | 0.919 | 0.979 | 19.219 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 232 | GLY | 0 | -0.013 | 0.015 | 21.049 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |