FMODB ID: 1N6KZ
Calculation Name: 1UFB-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1UFB
Chain ID: A
UniProt ID: P83963
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 | 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 | 127 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1081126.913321 |
---|---|
FMO2-HF: Nuclear repulsion | 1032232.823248 |
FMO2-HF: Total energy | -48894.090073 |
FMO2-MP2: Total energy | -49039.305223 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-34.861 | -37.398 | 24.332 | -9.095 | -12.701 | 0.056 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ARG | 1 | 0.925 | 0.946 | 3.907 | -3.241 | -1.788 | -0.005 | -0.622 | -0.826 | 0.002 |
4 | A | 4 | ALA | 0 | 0.027 | 0.032 | 2.508 | -0.498 | 0.647 | 0.438 | -0.493 | -1.090 | -0.001 |
5 | A | 5 | ARG | 1 | 0.891 | 0.919 | 2.302 | -22.094 | -29.355 | 22.070 | -7.167 | -7.642 | 0.064 |
6 | A | 6 | ASP | -1 | -0.737 | -0.862 | 4.699 | 2.055 | 2.140 | -0.001 | -0.013 | -0.070 | 0.000 |
7 | A | 7 | TRP | 0 | -0.018 | -0.001 | 7.087 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | LEU | 0 | 0.077 | 0.039 | 6.039 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -1.004 | -0.987 | 8.384 | 1.988 | 1.988 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | -0.057 | -0.029 | 10.827 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | -0.006 | 0.003 | 11.366 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ARG | 1 | 0.875 | 0.909 | 7.782 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | HIS | 0 | -0.002 | 0.014 | 13.933 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASN | 0 | -0.020 | -0.010 | 16.215 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LEU | 0 | 0.054 | 0.028 | 16.262 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.915 | 0.951 | 15.271 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | HIS | 0 | 0.002 | 0.007 | 20.067 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | 0.013 | 0.015 | 21.519 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.001 | -0.002 | 21.105 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLY | 0 | -0.001 | 0.000 | 24.154 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | SER | 0 | -0.048 | -0.035 | 25.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | -0.052 | -0.025 | 27.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.039 | -0.017 | 28.544 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.042 | -0.019 | 29.592 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.014 | 0.018 | 31.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.912 | -0.941 | 30.411 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | TYR | 0 | 0.005 | -0.023 | 29.808 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ALA | 0 | 0.014 | 0.016 | 29.113 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | TRP | 0 | 0.009 | -0.012 | 26.600 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ALA | 0 | 0.008 | 0.013 | 25.462 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | CYS | 0 | -0.002 | 0.009 | 24.232 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | PHE | 0 | -0.044 | -0.007 | 23.474 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ALA | 0 | -0.025 | -0.011 | 21.470 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ALA | 0 | 0.040 | 0.018 | 19.757 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLN | 0 | 0.035 | 0.027 | 19.075 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLN | 0 | -0.075 | -0.066 | 18.339 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | -0.023 | -0.004 | 15.578 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ALA | 0 | 0.054 | 0.022 | 14.132 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLU | -1 | -0.743 | -0.837 | 13.995 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | -0.029 | -0.018 | 12.683 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.037 | 0.015 | 9.752 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | 0.049 | 0.027 | 8.969 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.760 | 0.880 | 10.182 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLY | 0 | 0.023 | 0.003 | 6.763 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | 0.000 | 0.000 | 5.544 | -1.526 | -1.526 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | HIS | 1 | 0.802 | 0.869 | 6.828 | 1.197 | 1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | 0.019 | 0.025 | 5.604 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | -0.051 | -0.025 | 2.477 | -2.247 | -1.335 | 1.282 | -0.738 | -1.457 | -0.004 |
49 | A | 49 | ARG | 1 | 0.770 | 0.877 | 3.512 | 2.718 | 2.837 | 0.002 | 0.287 | -0.408 | -0.001 |
50 | A | 50 | GLY | 0 | -0.018 | 0.002 | 5.635 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLN | 0 | 0.000 | 0.004 | 7.285 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | VAL | 0 | -0.008 | -0.001 | 9.339 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ALA | 0 | 0.027 | 0.011 | 11.460 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TRP | 0 | 0.011 | -0.005 | 13.767 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLY | 0 | 0.027 | 0.016 | 16.944 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | HIS | 1 | 0.811 | 0.865 | 18.716 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | SER | 0 | -0.014 | -0.007 | 20.501 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ILE | 0 | 0.012 | -0.016 | 17.238 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | LEU | 0 | 0.016 | 0.008 | 18.122 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ASP | -1 | -0.859 | -0.895 | 19.752 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | -0.072 | -0.029 | 14.108 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | 0.018 | 0.016 | 14.635 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ALA | 0 | 0.004 | 0.004 | 16.539 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ASP | -1 | -0.922 | -0.952 | 15.596 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | -0.103 | -0.050 | 11.195 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PRO | 0 | -0.016 | -0.012 | 10.602 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLU | -1 | -0.916 | -0.955 | 13.907 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | ASP | -1 | -0.861 | -0.902 | 11.454 | -2.024 | -2.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | -0.072 | -0.036 | 10.914 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.843 | -0.919 | 13.587 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | VAL | 0 | 0.018 | -0.008 | 15.299 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PRO | 0 | 0.018 | 0.020 | 17.575 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.790 | -0.910 | 20.498 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ASP | -1 | -0.853 | -0.926 | 21.699 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.002 | 0.008 | 16.182 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | VAL | 0 | 0.034 | 0.023 | 20.099 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLU | -1 | -0.902 | -0.951 | 22.034 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | -0.005 | -0.006 | 20.424 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | -0.002 | 0.001 | 20.121 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.833 | 0.914 | 21.759 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | VAL | 0 | -0.023 | 0.009 | 25.107 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.019 | 0.000 | 19.796 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.767 | -0.881 | 21.870 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | LYS | 1 | 0.799 | 0.894 | 24.253 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | TYR | 0 | 0.011 | -0.007 | 25.021 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | TYR | 0 | 0.028 | 0.029 | 22.529 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | 0.011 | -0.005 | 25.098 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | PRO | 0 | 0.050 | 0.012 | 28.731 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | THR | 0 | 0.015 | 0.025 | 27.454 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ARG | 1 | 0.833 | 0.907 | 26.482 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | TYR | 0 | 0.001 | 0.019 | 29.147 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | PRO | 0 | -0.041 | -0.035 | 34.160 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ASP | -1 | -0.877 | -0.935 | 36.416 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | -0.027 | 0.005 | 34.081 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | HIS | 1 | 0.811 | 0.892 | 34.174 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.024 | 0.017 | 38.825 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | 0.046 | 0.021 | 42.078 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLY | 0 | -0.001 | 0.013 | 41.975 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | 0.040 | 0.014 | 38.426 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.049 | 0.015 | 33.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ALA | 0 | 0.059 | 0.011 | 33.930 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ARG | 1 | 0.845 | 0.917 | 34.971 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | HIS | 0 | -0.101 | -0.042 | 35.877 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | TYR | 0 | 0.019 | 0.024 | 31.805 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | THR | 0 | -0.049 | -0.049 | 33.400 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.866 | 0.912 | 31.950 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LEU | 0 | 0.018 | 0.006 | 30.733 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLU | -1 | -0.740 | -0.849 | 30.096 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ALA | 0 | 0.006 | -0.005 | 27.421 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.820 | -0.907 | 25.992 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLU | -1 | -0.890 | -0.938 | 25.525 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ALA | 0 | -0.014 | -0.014 | 24.180 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.023 | -0.025 | 21.509 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ASP | -1 | -0.870 | -0.927 | 20.617 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.061 | -0.038 | 20.456 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | -0.005 | -0.004 | 18.154 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | GLN | 0 | -0.032 | -0.024 | 14.838 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LYS | 1 | 0.851 | 0.920 | 15.926 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ILE | 0 | -0.005 | 0.012 | 13.764 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.024 | -0.024 | 11.293 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ALA | 0 | 0.021 | 0.016 | 10.954 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PHE | 0 | 0.026 | 0.018 | 11.550 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | VAL | 0 | -0.014 | -0.010 | 7.518 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.912 | -0.967 | 6.844 | -1.157 | -1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLU | -1 | -0.900 | -0.927 | 7.228 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LYS | 1 | 0.761 | 0.880 | 8.400 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | LEU | 0 | -0.128 | -0.059 | 2.505 | -3.444 | -2.434 | 0.546 | -0.349 | -1.208 | -0.004 |