FMODB ID: 7GL3K
Calculation Name: 3FD4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FD4
Chain ID: A
UniProt ID: P03205
Base Structure: X-ray
Registration Date: 2023-06-20
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 | OptHSide |
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1315065.472031 |
---|---|
FMO2-HF: Nuclear repulsion | 1257106.425021 |
FMO2-HF: Total energy | -57959.04701 |
FMO2-MP2: Total energy | -58122.181489 |
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:83:PRO)
Summations of interaction energy for
fragment #1(A:83:PRO)
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. |
-0.105 | 2.076 | -0.024 | -1.217 | -0.941 | 0.001 |
Interaction energy analysis for fragmet #1(A:83:PRO)
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 | 85 | LEU | 0 | 0.017 | 0.024 | 3.888 | 0.257 | 2.438 | -0.024 | -1.217 | -0.941 | 0.001 |
4 | A | 86 | HIS | 0 | 0.066 | 0.022 | 7.250 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 87 | THR | 0 | -0.033 | -0.023 | 10.409 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 88 | PHE | 0 | 0.001 | 0.021 | 8.240 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 89 | GLN | 0 | -0.027 | -0.020 | 10.685 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 90 | VAL | 0 | 0.027 | 0.012 | 11.544 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 91 | PRO | 0 | -0.011 | -0.013 | 13.860 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 92 | GLN | 0 | -0.014 | 0.003 | 12.839 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 93 | ASN | 0 | 0.016 | 0.005 | 16.991 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 94 | TYR | 0 | -0.001 | -0.011 | 19.434 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 95 | THR | 0 | 0.010 | 0.000 | 22.508 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 96 | LYS | 1 | 0.865 | 0.944 | 25.377 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 97 | ALA | 0 | -0.034 | -0.008 | 27.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 98 | ASN | 0 | 0.018 | -0.006 | 28.874 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 99 | CYS | 0 | -0.100 | -0.027 | 28.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 100 | THR | 0 | -0.030 | -0.026 | 31.932 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 101 | TYR | 0 | 0.064 | 0.014 | 33.611 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 102 | CYS | 0 | -0.072 | -0.024 | 35.585 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 103 | ASN | 0 | 0.008 | 0.044 | 35.804 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 104 | THR | 0 | -0.002 | -0.039 | 38.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 105 | ARG | 1 | 0.916 | 0.951 | 40.885 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 106 | GLU | -1 | -0.784 | -0.860 | 36.870 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 107 | TYR | 0 | -0.041 | 0.003 | 38.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 108 | THR | 0 | -0.007 | -0.002 | 39.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 109 | PHE | 0 | -0.006 | -0.009 | 41.424 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 110 | SER | 0 | -0.024 | -0.009 | 41.744 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 111 | TYR | 0 | 0.007 | -0.014 | 43.221 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 112 | LYS | 1 | 0.849 | 0.908 | 43.388 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 113 | GLY | 0 | 0.061 | 0.041 | 43.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 114 | CYS | 0 | -0.033 | 0.003 | 38.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 116 | PHE | 0 | 0.068 | 0.041 | 37.283 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 117 | TYR | 0 | 0.003 | -0.028 | 34.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 118 | PHE | 0 | 0.010 | 0.010 | 35.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 119 | THR | 0 | -0.022 | -0.009 | 30.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 120 | LYS | 1 | 0.903 | 0.943 | 33.886 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 121 | LYS | 1 | 0.976 | 0.995 | 27.007 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 122 | LYS | 1 | 0.923 | 0.963 | 31.941 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 123 | HIS | 0 | 0.055 | 0.014 | 26.940 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 124 | THR | 0 | 0.060 | 0.027 | 24.607 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 125 | TRP | 0 | -0.002 | -0.006 | 25.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 126 | ASN | 0 | 0.043 | 0.009 | 20.994 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 127 | GLY | 0 | 0.036 | 0.013 | 23.200 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 128 | CYS | 0 | -0.034 | -0.006 | 24.254 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 129 | PHE | 0 | -0.009 | 0.011 | 23.150 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 130 | GLN | 0 | -0.044 | -0.018 | 18.360 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 131 | ALA | 0 | 0.025 | 0.014 | 22.754 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 132 | CYS | 0 | -0.126 | -0.077 | 25.731 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 133 | ALA | 0 | -0.020 | 0.002 | 23.485 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 134 | GLU | -1 | -0.880 | -0.932 | 21.163 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 135 | LEU | 0 | -0.128 | -0.034 | 25.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 136 | TYR | 0 | -0.034 | -0.049 | 29.196 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 137 | PRO | 0 | 0.074 | 0.034 | 28.554 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 139 | THR | 0 | -0.010 | -0.002 | 29.013 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 140 | TYR | 0 | -0.014 | -0.035 | 28.105 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 141 | PHE | 0 | -0.004 | 0.001 | 27.615 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 142 | TYR | 0 | 0.046 | 0.005 | 29.795 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 143 | GLY | 0 | 0.055 | 0.018 | 33.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 144 | PRO | 0 | -0.040 | -0.015 | 35.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 145 | THR | 0 | 0.065 | 0.025 | 38.856 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 146 | PRO | 0 | 0.017 | -0.008 | 41.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 147 | ASP | -1 | -0.811 | -0.877 | 44.789 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 148 | ILE | 0 | -0.005 | -0.001 | 40.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 149 | LEU | 0 | -0.018 | -0.007 | 41.228 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 150 | PRO | 0 | 0.045 | 0.016 | 43.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 151 | VAL | 0 | -0.034 | -0.013 | 45.173 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 152 | VAL | 0 | -0.025 | -0.014 | 39.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 153 | THR | 0 | 0.040 | 0.011 | 42.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 154 | ARG | 1 | 0.963 | 0.982 | 44.646 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 155 | ASN | 0 | -0.095 | -0.035 | 43.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 156 | LEU | 0 | -0.018 | 0.017 | 41.097 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 157 | ASN | 0 | 0.023 | -0.015 | 45.069 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 158 | ALA | 0 | -0.008 | -0.024 | 46.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 159 | ILE | 0 | 0.002 | 0.004 | 43.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 160 | GLU | -1 | -0.889 | -0.920 | 41.582 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 161 | SER | 0 | -0.030 | -0.026 | 38.596 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 162 | LEU | 0 | -0.002 | 0.013 | 36.312 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 163 | TRP | 0 | -0.017 | -0.017 | 30.972 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 164 | VAL | 0 | -0.015 | -0.015 | 33.594 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 165 | GLY | 0 | 0.058 | 0.033 | 30.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 166 | VAL | 0 | -0.052 | -0.018 | 31.274 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 167 | TYR | 0 | -0.011 | -0.005 | 27.997 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 168 | ARG | 1 | 0.899 | 0.960 | 29.906 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 169 | VAL | 0 | 0.002 | -0.014 | 26.233 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 170 | GLY | 0 | 0.012 | 0.013 | 28.638 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 171 | GLU | -1 | -0.932 | -0.960 | 29.692 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 172 | GLY | 0 | -0.031 | -0.007 | 31.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 173 | ASN | 0 | -0.022 | -0.011 | 33.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 174 | TRP | 0 | -0.036 | -0.030 | 32.304 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 175 | THR | 0 | 0.012 | -0.020 | 30.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 176 | SER | 0 | 0.003 | 0.003 | 31.436 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 177 | LEU | 0 | 0.043 | 0.017 | 26.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 178 | ASP | -1 | -0.844 | -0.893 | 30.073 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 179 | GLY | 0 | 0.008 | 0.023 | 32.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 180 | GLY | 0 | 0.026 | -0.003 | 34.042 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 181 | THR | 0 | -0.021 | -0.013 | 36.004 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 182 | PHE | 0 | -0.047 | -0.015 | 35.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 183 | LYS | 1 | 0.968 | 0.982 | 39.078 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 184 | VAL | 0 | 0.013 | 0.000 | 36.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 185 | TYR | 0 | 0.020 | 0.009 | 39.932 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 186 | GLN | 0 | 0.008 | -0.003 | 37.247 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 187 | ILE | 0 | 0.015 | 0.024 | 39.737 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 188 | PHE | 0 | 0.041 | 0.015 | 36.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 189 | GLY | 0 | 0.020 | 0.042 | 35.522 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 190 | SER | 0 | -0.022 | -0.034 | 31.820 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 191 | HIS | 0 | 0.059 | 0.009 | 26.152 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 192 | CYS | 0 | -0.060 | -0.007 | 28.473 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 193 | THR | 0 | 0.038 | -0.013 | 31.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 194 | TYR | 0 | -0.062 | -0.031 | 33.900 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 195 | VAL | 0 | 0.007 | 0.012 | 36.549 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 196 | SER | 0 | 0.039 | -0.011 | 39.963 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 197 | LYS | 1 | 0.928 | 0.975 | 42.889 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 198 | PHE | 0 | 0.004 | -0.008 | 46.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 199 | SER | 0 | -0.010 | 0.025 | 43.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 200 | THR | 0 | 0.025 | -0.001 | 45.389 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 201 | VAL | 0 | -0.024 | -0.003 | 42.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 202 | PRO | 0 | 0.015 | 0.005 | 37.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 203 | VAL | 0 | -0.009 | 0.001 | 38.692 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 204 | SER | 0 | 0.016 | -0.006 | 35.485 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 205 | HIS | 0 | -0.008 | -0.008 | 34.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 206 | HIS | 0 | 0.020 | 0.030 | 34.342 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 207 | GLU | -1 | -0.793 | -0.866 | 30.321 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 209 | SER | 0 | -0.069 | -0.062 | 27.200 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 210 | PHE | 0 | 0.033 | 0.014 | 28.556 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 211 | LEU | 0 | 0.003 | -0.005 | 28.319 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 212 | LYS | 1 | 0.873 | 0.936 | 31.829 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 213 | PRO | 0 | -0.021 | 0.004 | 32.221 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 215 | LEU | 0 | 0.032 | 0.027 | 32.524 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 217 | VAL | 0 | -0.008 | 0.003 | 32.682 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 218 | SER | 0 | 0.051 | 0.021 | 32.818 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 219 | GLN | 0 | 0.058 | 0.034 | 34.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 220 | ARG | 1 | 0.920 | 0.945 | 36.992 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 221 | SER | 0 | 0.045 | 0.009 | 39.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 222 | ASN | 0 | -0.011 | 0.015 | 40.587 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |