FMODB ID: YZ5M2
Calculation Name: 3E29-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3E29
Chain ID: A
UniProt ID: A0A0H3
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 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 | 134 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1136519.864409 |
---|---|
FMO2-HF: Nuclear repulsion | 1084779.934989 |
FMO2-HF: Total energy | -51739.92942 |
FMO2-MP2: Total energy | -51889.366744 |
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. |
-3.708 | -2.13 | 8.064 | -3.177 | -6.464 | -0.003 |
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 | SER | 0 | 0.066 | 0.033 | 3.908 | -0.479 | 1.562 | -0.020 | -1.151 | -0.869 | 0.000 |
4 | A | 4 | THR | 0 | 0.017 | -0.003 | 6.683 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ALA | 0 | 0.039 | 0.026 | 4.795 | 0.109 | 0.188 | -0.001 | -0.008 | -0.070 | 0.000 |
6 | A | 6 | LEU | 0 | 0.035 | 0.010 | 5.446 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.807 | -0.864 | 7.033 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | MET | 0 | -0.012 | 0.006 | 10.159 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.043 | 0.022 | 8.890 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.003 | 0.004 | 10.716 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ARG | 1 | 0.787 | 0.857 | 12.532 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | -0.072 | -0.039 | 13.174 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.042 | 0.025 | 13.220 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASN | 0 | 0.007 | -0.016 | 15.718 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.931 | 0.983 | 18.424 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | SER | 0 | 0.020 | 0.022 | 20.458 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PRO | 0 | 0.017 | -0.013 | 22.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | PHE | 0 | 0.032 | 0.026 | 24.170 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASN | 0 | 0.024 | 0.002 | 18.068 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ARG | 1 | 0.890 | 0.934 | 20.631 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | TRP | 0 | -0.025 | -0.003 | 22.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LEU | 0 | 0.014 | 0.014 | 21.237 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | 0.018 | 0.015 | 20.602 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | MET | 0 | -0.058 | -0.021 | 15.634 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.046 | -0.017 | 13.657 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | VAL | 0 | -0.014 | -0.017 | 7.653 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.030 | -0.010 | 8.897 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLU | -1 | -0.828 | -0.906 | 4.369 | 0.480 | 0.615 | -0.001 | -0.010 | -0.124 | 0.000 |
29 | A | 29 | ALA | 0 | 0.015 | -0.004 | 3.113 | -0.312 | 0.025 | 0.012 | -0.128 | -0.221 | 0.000 |
30 | A | 30 | GLY | 0 | 0.025 | 0.003 | 2.470 | 1.130 | 0.367 | 7.209 | -3.450 | -2.996 | -0.002 |
31 | A | 31 | GLU | -1 | -0.858 | -0.911 | 2.222 | -1.491 | -2.718 | 0.806 | 1.871 | -1.449 | 0.000 |
32 | A | 32 | GLN | 0 | -0.002 | -0.005 | 3.268 | -2.418 | -1.442 | 0.059 | -0.301 | -0.735 | -0.001 |
33 | A | 33 | GLY | 0 | 0.005 | 0.019 | 5.719 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | -0.041 | -0.020 | 5.857 | 1.262 | 1.262 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.001 | 0.001 | 7.271 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | 0.001 | 0.001 | 9.181 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLY | 0 | 0.047 | 0.016 | 12.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.055 | -0.018 | 14.896 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | LYS | 1 | 0.837 | 0.912 | 18.322 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | TRP | 0 | -0.006 | 0.003 | 21.450 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ARG | 1 | 0.815 | 0.876 | 24.568 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLU | -1 | -0.780 | -0.907 | 28.050 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLU | -1 | -0.855 | -0.905 | 30.381 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | LEU | 0 | -0.033 | -0.015 | 24.422 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | ILE | 0 | -0.057 | -0.003 | 28.990 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.055 | -0.031 | 31.920 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | -0.056 | -0.048 | 33.622 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | PRO | 0 | 0.019 | 0.002 | 35.275 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.875 | -0.921 | 37.256 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ILE | 0 | -0.035 | -0.021 | 33.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ARG | 1 | 0.864 | 0.932 | 32.575 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | SER | 0 | 0.030 | 0.027 | 30.431 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | THR | 0 | 0.017 | 0.003 | 24.867 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | HIS | 0 | 0.056 | 0.024 | 28.185 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLY | 0 | 0.067 | 0.027 | 27.024 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | 0.028 | 0.011 | 26.282 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ILE | 0 | -0.002 | 0.012 | 22.901 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.031 | 0.006 | 21.980 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ALA | 0 | 0.019 | 0.015 | 21.445 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | THR | 0 | -0.010 | -0.021 | 20.893 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | -0.035 | -0.016 | 17.265 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | -0.010 | -0.004 | 17.115 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.783 | -0.853 | 17.608 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ALA | 0 | -0.019 | -0.003 | 16.655 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ALA | 0 | 0.002 | -0.006 | 13.360 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLY | 0 | 0.028 | 0.006 | 13.222 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.803 | -0.910 | 15.136 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | TYR | 0 | 0.010 | -0.020 | 11.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | 0.000 | 0.014 | 10.360 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | VAL | 0 | -0.013 | -0.013 | 11.125 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | -0.009 | 0.004 | 13.260 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | -0.058 | -0.027 | 6.647 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LYS | 1 | 0.812 | 0.898 | 7.208 | -1.300 | -1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.037 | -0.013 | 11.604 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.000 | 0.014 | 13.751 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | HIS | 0 | -0.117 | -0.078 | 14.829 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | PRO | 0 | 0.010 | -0.001 | 16.663 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | VAL | 0 | -0.056 | -0.010 | 17.545 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | PRO | 0 | -0.036 | -0.008 | 20.243 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | THR | 0 | 0.032 | -0.029 | 22.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | MET | 0 | -0.131 | -0.051 | 23.679 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.803 | -0.881 | 25.314 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | MET | 0 | -0.019 | -0.004 | 22.655 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | HIS | 0 | -0.073 | -0.041 | 23.982 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | VAL | 0 | -0.009 | -0.010 | 23.178 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.879 | -0.910 | 23.888 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | TYR | 0 | -0.021 | -0.028 | 24.277 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.034 | -0.001 | 22.908 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ARG | 1 | 0.892 | 0.951 | 24.234 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | 0.010 | 0.009 | 27.143 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | ALA | 0 | 0.041 | 0.028 | 24.635 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | THR | 0 | 0.034 | 0.015 | 26.095 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PRO | 0 | -0.038 | -0.022 | 26.413 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLY | 0 | 0.031 | 0.025 | 24.535 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASP | -1 | -0.819 | -0.906 | 19.298 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | -0.019 | -0.005 | 19.075 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ARG | 1 | 0.772 | 0.871 | 9.039 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ALA | 0 | -0.007 | -0.011 | 13.838 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | GLU | -1 | -0.781 | -0.863 | 10.753 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLY | 0 | 0.034 | 0.016 | 10.374 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLN | 0 | -0.055 | -0.039 | 8.913 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | VAL | 0 | 0.005 | 0.003 | 11.511 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | -0.020 | -0.004 | 13.126 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | HIS | 0 | 0.024 | 0.013 | 15.940 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | PHE | 0 | 0.056 | 0.019 | 14.795 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLY | 0 | 0.038 | 0.016 | 17.228 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | LYS | 1 | 0.941 | 0.952 | 20.134 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.816 | 0.907 | 21.850 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | PHE | 0 | 0.019 | 0.017 | 21.931 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ALA | 0 | 0.022 | 0.030 | 16.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.016 | -0.005 | 18.226 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ALA | 0 | -0.001 | 0.016 | 15.075 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | HIS | 0 | 0.053 | 0.018 | 15.538 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ALA | 0 | 0.015 | 0.007 | 14.678 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ARG | 1 | 0.867 | 0.922 | 14.134 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | VAL | 0 | -0.002 | 0.001 | 15.339 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.023 | -0.017 | 14.603 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ASP | -1 | -0.765 | -0.879 | 18.349 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | MET | 0 | -0.013 | -0.020 | 18.180 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.948 | -0.956 | 19.110 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | GLY | 0 | -0.016 | 0.001 | 17.624 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ASN | 0 | -0.101 | -0.066 | 18.500 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | LEU | 0 | -0.018 | -0.016 | 18.161 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | VAL | 0 | -0.013 | -0.003 | 20.576 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | ALA | 0 | 0.012 | -0.003 | 21.244 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | -0.012 | -0.020 | 19.497 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.068 | 0.038 | 19.583 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | ARG | 1 | 0.750 | 0.853 | 19.269 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.044 | 0.026 | 19.999 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | -0.030 | -0.008 | 20.753 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TYR | 0 | 0.037 | -0.009 | 18.422 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LEU | 0 | -0.024 | -0.021 | 21.713 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ILE | 0 | -0.020 | -0.005 | 18.067 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ARG | 1 | 0.965 | 0.983 | 21.828 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |