FMODB ID: YNQL2
Calculation Name: 2EF7-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2EF7
Chain ID: A
UniProt ID: Q96Y20
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 | 127 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1029447.068042 |
---|---|
FMO2-HF: Nuclear repulsion | 979582.908328 |
FMO2-HF: Total energy | -49864.159714 |
FMO2-MP2: Total energy | -50007.636888 |
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. |
-8.718 | -2.445 | 1.783 | -3.081 | -4.977 | -0.02 |
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 | GLU | -1 | -0.987 | -0.998 | 3.648 | -3.306 | -1.074 | 0.001 | -1.151 | -1.082 | 0.003 |
4 | A | 4 | GLU | -1 | -0.786 | -0.866 | 5.783 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ILE | 0 | -0.006 | -0.017 | 7.814 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.032 | -0.036 | 11.442 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | LYS | 1 | 0.947 | 0.963 | 14.805 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.928 | -0.954 | 11.703 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | TYR | 0 | -0.056 | -0.035 | 8.819 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | MET | 0 | -0.114 | -0.034 | 14.949 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LYS | 1 | 0.973 | 0.996 | 18.386 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | THR | 0 | 0.060 | 0.011 | 21.152 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLN | 0 | -0.046 | -0.031 | 23.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | VAL | 0 | -0.022 | 0.007 | 25.460 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | 0.006 | -0.002 | 28.272 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | SER | 0 | -0.026 | -0.015 | 31.870 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | 0.007 | 0.008 | 33.572 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | THR | 0 | 0.017 | -0.011 | 36.668 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LYS | 1 | 0.917 | 0.938 | 38.710 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.892 | -0.937 | 39.968 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ALA | 0 | -0.004 | 0.016 | 41.110 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LYS | 1 | 0.991 | 0.989 | 43.072 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LEU | 0 | 0.021 | 0.017 | 43.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ASN | 0 | 0.006 | -0.014 | 43.960 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | ASP | -1 | -0.889 | -0.938 | 44.095 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ILE | 0 | -0.021 | -0.016 | 38.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.004 | -0.006 | 40.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LYS | 1 | 0.933 | 0.988 | 41.669 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | VAL | 0 | -0.003 | 0.004 | 36.981 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | MET | 0 | -0.032 | -0.023 | 36.043 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | THR | 0 | -0.007 | 0.001 | 37.665 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLU | -1 | -0.947 | -0.992 | 39.975 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LYS | 1 | 0.862 | 0.939 | 34.696 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASN | 0 | -0.013 | 0.009 | 34.755 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ILE | 0 | -0.051 | -0.016 | 31.821 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.074 | 0.028 | 32.393 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | SER | 0 | -0.086 | -0.066 | 30.765 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | VAL | 0 | 0.003 | 0.020 | 32.281 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | 0.015 | 0.004 | 28.317 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | 0.021 | 0.016 | 31.835 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | -0.039 | -0.025 | 32.025 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ASP | -1 | -0.854 | -0.924 | 34.671 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.054 | 0.015 | 35.503 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASN | 0 | -0.045 | -0.035 | 31.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.929 | 0.985 | 30.836 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | PRO | 0 | 0.009 | 0.011 | 27.814 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | VAL | 0 | -0.001 | 0.001 | 31.056 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | GLY | 0 | 0.054 | 0.009 | 32.674 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | -0.061 | -0.012 | 29.409 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ILE | 0 | 0.033 | 0.044 | 33.032 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | THR | 0 | -0.020 | -0.016 | 32.596 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLU | -1 | -0.854 | -0.943 | 35.223 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.921 | 0.956 | 37.020 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ASP | -1 | -0.828 | -0.911 | 36.162 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ILE | 0 | 0.045 | 0.025 | 39.313 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | VAL | 0 | -0.001 | -0.001 | 41.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LYS | 1 | 0.908 | 0.955 | 38.658 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ALA | 0 | 0.038 | 0.013 | 43.514 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | 0.028 | 0.017 | 45.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | -0.018 | -0.001 | 46.955 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.832 | 0.915 | 45.964 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | GLY | 0 | 0.014 | 0.006 | 49.404 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | LYS | 1 | 0.879 | 0.962 | 47.100 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | SER | 0 | 0.053 | 0.027 | 50.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | LEU | 0 | 0.049 | 0.022 | 48.909 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.908 | -0.960 | 48.481 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | THR | 0 | -0.079 | -0.048 | 45.890 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | LYS | 1 | 0.949 | 0.985 | 44.549 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | 0.042 | 0.015 | 39.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | GLU | -1 | -0.908 | -0.988 | 39.979 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLU | -1 | -0.979 | -0.987 | 41.032 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PHE | 0 | -0.083 | -0.044 | 40.830 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | MET | 0 | -0.047 | 0.010 | 36.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.041 | -0.004 | 33.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ALA | 0 | -0.010 | -0.018 | 34.285 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | SER | 0 | -0.027 | -0.036 | 29.014 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | 0.052 | 0.027 | 30.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.049 | 0.000 | 24.597 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | -0.033 | -0.015 | 24.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ILE | 0 | 0.019 | 0.008 | 17.918 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ARG | 1 | 0.964 | 0.981 | 19.489 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLU | -1 | -0.828 | -0.948 | 18.140 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ASP | -1 | -0.908 | -0.950 | 15.676 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | SER | 0 | -0.095 | -0.043 | 14.590 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | PRO | 0 | 0.104 | 0.063 | 10.380 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ILE | 0 | 0.017 | 0.011 | 9.469 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | THR | 0 | 0.006 | -0.014 | 9.354 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLY | 0 | 0.042 | 0.030 | 12.097 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.015 | 0.003 | 14.886 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.006 | -0.003 | 13.073 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ALA | 0 | -0.023 | -0.021 | 15.939 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.018 | 0.015 | 17.799 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | MET | 0 | -0.022 | -0.005 | 18.771 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ARG | 1 | 0.913 | 0.957 | 16.834 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLN | 0 | -0.030 | 0.006 | 21.361 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PHE | 0 | -0.012 | -0.015 | 23.714 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ASN | 0 | -0.043 | -0.006 | 24.662 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ILE | 0 | -0.025 | -0.009 | 23.583 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ARG | 1 | 0.932 | 0.948 | 22.061 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | HIS | 0 | 0.023 | 0.001 | 21.644 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | 0.009 | 0.013 | 19.794 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | PRO | 0 | 0.016 | 0.003 | 22.447 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.002 | 0.008 | 19.725 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.013 | -0.009 | 22.637 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASP | -1 | -0.735 | -0.878 | 22.344 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ASP | -1 | -0.872 | -0.947 | 23.035 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LYS | 1 | 0.834 | 0.917 | 24.390 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | GLY | 0 | -0.018 | -0.016 | 26.609 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ASN | 0 | -0.071 | -0.041 | 27.746 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | LEU | 0 | 0.000 | -0.006 | 26.490 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.896 | 0.955 | 23.017 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | GLY | 0 | 0.033 | 0.007 | 22.812 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ILE | 0 | -0.062 | -0.004 | 22.661 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ILE | 0 | 0.040 | 0.046 | 15.156 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | SER | 0 | -0.034 | -0.040 | 18.792 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ILE | 0 | 0.046 | -0.006 | 16.516 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ARG | 1 | 0.898 | 0.945 | 16.233 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASP | -1 | -0.743 | -0.866 | 15.488 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ILE | 0 | -0.026 | -0.007 | 12.011 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | THR | 0 | -0.002 | -0.015 | 11.238 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ARG | 1 | 0.868 | 0.962 | 11.029 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | 0.081 | 0.048 | 9.160 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ILE | 0 | -0.098 | -0.045 | 6.811 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASP | -1 | -0.921 | -0.987 | 6.169 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ASP | -1 | -0.910 | -0.953 | 7.505 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | MET | 0 | -0.090 | -0.021 | 2.593 | -0.710 | 0.393 | 0.435 | -0.250 | -1.289 | 0.000 |
127 | A | 127 | PHE | 0 | -0.088 | -0.042 | 2.501 | -5.622 | -2.684 | 1.347 | -1.680 | -2.606 | -0.023 |