FMODB ID: MN86Z
Calculation Name: 3D6R-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3D6R
Chain ID: B
UniProt ID: P69270
Base Structure: X-ray
Registration Date: 2023-09-22
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 | 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 | 127 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1082120.096312 |
---|---|
FMO2-HF: Nuclear repulsion | 1030638.735518 |
FMO2-HF: Total energy | -51481.360794 |
FMO2-MP2: Total energy | -51627.52351 |
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(B:83:SER)
Summations of interaction energy for
fragment #1(B:83: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. |
-2.405 | -0.029 | 1.739 | -1.432 | -2.683 | -0.005 |
Interaction energy analysis for fragmet #1(B:83: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 | B | 85 | PRO | 0 | 0.027 | 0.015 | 3.349 | -1.594 | 0.329 | 0.030 | -0.928 | -1.024 | -0.001 |
4 | B | 86 | ALA | 0 | -0.033 | -0.011 | 5.717 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 87 | PRO | 0 | 0.040 | 0.012 | 7.196 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 88 | ARG | 1 | 0.932 | 0.978 | 6.304 | -1.255 | -1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 89 | TYR | 0 | -0.005 | -0.013 | 9.251 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 90 | ILE | 0 | -0.021 | -0.001 | 9.361 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 91 | THR | 0 | -0.021 | -0.014 | 13.383 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 92 | ASP | -1 | -0.728 | -0.817 | 17.053 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 93 | MET | 0 | -0.095 | -0.042 | 19.686 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 94 | SER | 0 | -0.007 | -0.025 | 21.662 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 95 | ILE | 0 | 0.061 | 0.001 | 23.979 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 96 | GLU | -1 | -0.824 | -0.885 | 25.329 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 97 | GLU | -1 | -0.750 | -0.835 | 25.666 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 98 | ILE | 0 | -0.027 | -0.012 | 22.050 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 99 | SER | 0 | -0.043 | -0.035 | 26.011 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 100 | ARG | 1 | 0.777 | 0.900 | 28.853 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 101 | GLU | -1 | -0.858 | -0.908 | 31.700 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 102 | TRP | 0 | -0.093 | -0.052 | 31.034 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 103 | TYR | 0 | -0.041 | -0.045 | 35.152 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 104 | MET | 0 | -0.053 | 0.005 | 35.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 105 | LEU | 0 | 0.006 | 0.000 | 39.082 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 106 | MET | 0 | -0.076 | -0.042 | 41.427 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 107 | PRO | 0 | 0.035 | 0.006 | 39.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 108 | ARG | 1 | 0.877 | 0.950 | 37.664 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 109 | GLN | 0 | 0.035 | -0.009 | 34.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 110 | LYS | 1 | 0.942 | 0.974 | 33.093 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 111 | ILE | 0 | 0.034 | 0.024 | 31.097 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 112 | THR | 0 | -0.031 | -0.014 | 27.544 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 113 | GLY | 0 | 0.050 | 0.036 | 27.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 114 | GLY | 0 | 0.014 | 0.001 | 26.075 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 115 | LEU | 0 | -0.051 | -0.015 | 22.640 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 116 | MET | 0 | -0.026 | -0.005 | 26.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 117 | VAL | 0 | 0.018 | 0.010 | 28.093 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 118 | LYS | 1 | 0.910 | 0.949 | 30.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 119 | MET | 0 | 0.022 | 0.008 | 32.112 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 120 | ASP | -1 | -0.735 | -0.864 | 34.513 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 121 | GLN | 0 | -0.018 | -0.018 | 37.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 122 | ALA | 0 | -0.011 | -0.009 | 39.833 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 123 | ILE | 0 | -0.065 | -0.022 | 36.333 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 124 | MET | 0 | 0.004 | 0.011 | 39.116 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 125 | ASP | -1 | -0.854 | -0.899 | 39.764 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 126 | LYS | 1 | 0.872 | 0.947 | 36.088 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 127 | ARG | 1 | 0.847 | 0.914 | 31.255 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 128 | ILE | 0 | -0.019 | -0.020 | 29.682 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 129 | THR | 0 | -0.017 | -0.009 | 25.389 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 130 | LEU | 0 | -0.001 | 0.008 | 23.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 131 | LYS | 1 | 0.863 | 0.916 | 21.848 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 132 | ALA | 0 | 0.006 | -0.017 | 18.931 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 133 | ASN | 0 | 0.019 | 0.030 | 17.684 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 134 | PHE | 0 | 0.014 | -0.003 | 12.722 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 135 | SER | 0 | 0.035 | 0.022 | 12.226 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 136 | VAL | 0 | -0.040 | -0.009 | 7.441 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 137 | LEU | 0 | 0.049 | 0.025 | 7.378 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 138 | PHE | 0 | -0.006 | -0.017 | 2.240 | -0.689 | -0.298 | 1.710 | -0.504 | -1.598 | -0.004 |
57 | B | 139 | ASP | -1 | -0.825 | -0.903 | 5.277 | 1.344 | 1.406 | -0.001 | 0.000 | -0.061 | 0.000 |
58 | B | 140 | GLN | 0 | 0.018 | 0.017 | 7.660 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 141 | LEU | 0 | -0.050 | -0.026 | 10.582 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 142 | GLU | -1 | -0.957 | -0.984 | 12.196 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 143 | THR | 0 | -0.006 | 0.002 | 13.912 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 144 | LEU | 0 | -0.038 | -0.021 | 16.250 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 145 | VAL | 0 | -0.039 | -0.030 | 18.207 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 146 | SER | 0 | -0.025 | -0.043 | 20.651 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 147 | LEU | 0 | 0.001 | 0.014 | 21.350 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 148 | ARG | 1 | 0.789 | 0.855 | 23.308 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 149 | ALA | 0 | 0.006 | -0.002 | 25.989 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 150 | PHE | 0 | -0.002 | -0.008 | 25.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 151 | THR | 0 | 0.003 | -0.019 | 30.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 152 | ASP | -1 | -0.819 | -0.905 | 32.524 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 153 | ASP | -1 | -0.866 | -0.905 | 33.771 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 154 | GLY | 0 | 0.010 | 0.007 | 31.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 155 | ALA | 0 | -0.022 | -0.004 | 32.437 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 156 | ILE | 0 | -0.022 | -0.005 | 29.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 157 | VAL | 0 | 0.000 | -0.003 | 32.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 158 | ALA | 0 | -0.012 | -0.027 | 30.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 159 | GLU | -1 | -0.774 | -0.837 | 27.050 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 160 | ILE | 0 | -0.021 | 0.002 | 24.540 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 161 | SER | 0 | 0.026 | 0.003 | 24.854 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 162 | PRO | 0 | 0.035 | 0.018 | 22.765 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 163 | ILE | 0 | -0.019 | -0.002 | 25.551 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 164 | PRO | 0 | 0.013 | -0.003 | 28.010 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 165 | SER | 0 | -0.026 | -0.011 | 29.014 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 166 | MET | 0 | -0.057 | -0.017 | 28.321 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 167 | PRO | 0 | 0.014 | 0.003 | 26.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 168 | GLY | 0 | -0.003 | 0.002 | 21.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 169 | HIS | 0 | 0.019 | 0.020 | 19.967 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 170 | SER | 0 | 0.036 | 0.006 | 20.317 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 171 | THR | 0 | 0.058 | -0.004 | 16.739 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 172 | GLU | -1 | -0.925 | -0.959 | 19.241 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 173 | ASP | -1 | -0.782 | -0.870 | 22.747 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 174 | VAL | 0 | 0.008 | 0.007 | 18.927 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 175 | LYS | 1 | 0.889 | 0.946 | 16.725 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 176 | ASN | 0 | 0.025 | 0.022 | 22.728 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 177 | ALA | 0 | -0.035 | -0.020 | 24.712 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 178 | ILE | 0 | 0.004 | -0.011 | 20.974 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 179 | GLY | 0 | 0.034 | 0.028 | 25.370 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 180 | ILE | 0 | -0.049 | -0.036 | 27.773 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 181 | LEU | 0 | -0.030 | 0.003 | 26.981 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 182 | ILE | 0 | -0.004 | -0.006 | 25.802 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 183 | GLY | 0 | 0.047 | 0.029 | 30.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 184 | GLY | 0 | -0.040 | -0.033 | 33.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 185 | LEU | 0 | -0.013 | -0.023 | 30.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 186 | GLU | -1 | -0.877 | -0.942 | 31.826 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 187 | TRP | 0 | -0.061 | -0.014 | 35.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 188 | ASN | 0 | -0.076 | -0.034 | 38.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 189 | ASP | -1 | -0.807 | -0.894 | 38.636 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 190 | ASN | 0 | -0.094 | -0.053 | 34.717 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 191 | SER | 0 | 0.020 | 0.010 | 33.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 192 | ILE | 0 | 0.008 | -0.004 | 27.550 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 193 | ARG | 1 | 0.897 | 0.953 | 26.262 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 194 | ALA | 0 | 0.027 | 0.004 | 21.792 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 195 | SER | 0 | -0.015 | -0.036 | 19.379 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 196 | GLU | -1 | -0.851 | -0.937 | 16.945 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 197 | ASN | 0 | -0.033 | -0.036 | 14.343 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 198 | ILE | 0 | -0.023 | -0.009 | 14.997 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 199 | GLN | 0 | -0.077 | -0.039 | 17.044 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 200 | ARG | 1 | 0.799 | 0.894 | 7.114 | -0.994 | -0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 201 | PHE | 0 | -0.055 | -0.018 | 8.464 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 202 | ALA | 0 | -0.006 | 0.010 | 12.893 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 218 | GLN | 0 | -0.051 | -0.038 | 49.071 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 219 | LYS | 1 | 0.810 | 0.874 | 42.131 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 220 | ARG | 1 | 0.959 | 0.984 | 45.049 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 221 | TYR | 0 | 0.022 | 0.000 | 48.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 222 | MET | 0 | -0.023 | 0.017 | 51.826 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 223 | ALA | 0 | 0.050 | 0.027 | 52.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 224 | ARG | 1 | 0.947 | 0.957 | 54.758 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |