
FMODB ID: G6YZ1
Calculation Name: 4EN2-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4EN2
Chain ID: B
UniProt ID: P35585
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 149 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1500115.846429 |
---|---|
FMO2-HF: Nuclear repulsion | 1439515.021729 |
FMO2-HF: Total energy | -60600.824699 |
FMO2-MP2: Total energy | -60780.718295 |
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:6:SER)
Summations of interaction energy for
fragment #1(B:6: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. |
-13.108 | -9.089 | 8.94 | -6.077 | -6.883 | -0.005 |
Interaction energy analysis for fragmet #1(B:6: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 | 8 | SER | 0 | 0.051 | 0.034 | 2.651 | -5.811 | -2.308 | 0.649 | -1.843 | -2.310 | 0.011 |
4 | B | 9 | SER | 0 | 0.098 | 0.049 | 1.957 | -8.801 | -9.303 | 8.280 | -3.938 | -3.839 | -0.015 |
5 | B | 10 | VAL | 0 | -0.029 | -0.011 | 3.383 | 1.632 | 2.367 | 0.013 | -0.261 | -0.487 | -0.001 |
6 | B | 11 | ILE | 0 | -0.013 | -0.014 | 5.819 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 12 | GLY | 0 | 0.013 | 0.015 | 6.601 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 13 | TRP | 0 | 0.009 | -0.009 | 7.635 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 14 | PRO | 0 | -0.011 | -0.002 | 9.219 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 15 | ALA | 0 | 0.038 | 0.027 | 11.874 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 16 | VAL | 0 | -0.010 | -0.005 | 10.136 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 17 | ARG | 1 | 0.896 | 0.965 | 12.860 | 0.970 | 0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 18 | GLU | -1 | -0.886 | -0.941 | 14.550 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 19 | ARG | 1 | 0.976 | 0.980 | 14.412 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 20 | MET | 0 | -0.061 | -0.015 | 15.105 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 21 | ARG | 1 | 0.944 | 0.967 | 18.261 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 22 | ARG | 1 | 0.870 | 0.937 | 20.719 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 23 | ALA | 0 | -0.025 | 0.000 | 21.630 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 24 | GLU | -1 | -0.862 | -0.943 | 23.250 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 25 | PRO | 0 | -0.082 | -0.038 | 25.515 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 26 | ALA | 0 | -0.007 | 0.005 | 26.514 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 64 | GLU | -1 | -0.969 | -1.003 | 28.096 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 65 | GLU | -1 | -0.967 | -0.969 | 25.386 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 66 | VAL | 0 | -0.029 | -0.021 | 26.164 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 67 | GLY | 0 | -0.014 | -0.005 | 26.004 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 68 | PHE | 0 | -0.037 | -0.022 | 21.529 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 69 | PRO | 0 | 0.012 | 0.018 | 19.950 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 70 | VAL | 0 | 0.044 | 0.015 | 18.759 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 71 | THR | 0 | -0.018 | -0.010 | 14.685 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 72 | PRO | 0 | 0.027 | 0.001 | 17.553 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 73 | GLN | 0 | 0.002 | -0.007 | 17.545 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 74 | VAL | 0 | -0.028 | 0.004 | 12.463 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 75 | PRO | 0 | 0.005 | 0.016 | 13.038 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 76 | LEU | 0 | -0.028 | -0.005 | 13.860 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 77 | ARG | 1 | 0.870 | 0.932 | 9.401 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 78 | PRO | 0 | 0.097 | 0.054 | 14.987 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 79 | MET | 0 | -0.034 | 0.002 | 10.438 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 80 | THR | 0 | 0.009 | 0.006 | 11.981 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 81 | TYR | 0 | 0.022 | -0.033 | 13.679 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 82 | LYS | 1 | 1.006 | 0.989 | 8.670 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 83 | ALA | 0 | -0.024 | 0.007 | 9.162 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 84 | ALA | 0 | 0.056 | 0.020 | 9.527 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 85 | VAL | 0 | 0.043 | 0.051 | 11.963 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 86 | ASP | -1 | -0.934 | -0.969 | 6.919 | -1.874 | -1.874 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 87 | LEU | 0 | -0.036 | -0.004 | 7.080 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 88 | SER | 0 | -0.001 | -0.033 | 8.453 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 89 | HIS | 0 | 0.009 | -0.009 | 10.386 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 90 | PHE | 0 | 0.024 | 0.033 | 4.547 | -0.537 | -0.412 | -0.001 | -0.011 | -0.113 | 0.000 |
49 | B | 91 | LEU | 0 | -0.002 | -0.020 | 8.213 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 92 | LYS | 1 | 0.902 | 0.978 | 10.722 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 93 | GLU | -1 | -0.991 | -1.007 | 9.025 | -1.442 | -1.442 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 94 | LYS | 1 | 0.864 | 0.939 | 6.509 | 1.890 | 1.890 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 95 | GLY | 0 | 0.058 | 0.044 | 11.206 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 96 | GLY | 0 | -0.070 | -0.071 | 13.689 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 97 | LEU | 0 | 0.034 | 0.016 | 14.413 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 98 | GLU | -1 | -0.859 | -0.922 | 16.606 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 99 | GLY | 0 | 0.030 | 0.027 | 18.930 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 100 | LEU | 0 | -0.107 | -0.031 | 17.925 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 101 | ILE | 0 | 0.053 | 0.017 | 21.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 102 | HIS | 0 | -0.036 | -0.026 | 21.003 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 103 | SER | 0 | 0.039 | 0.015 | 22.425 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 104 | GLN | 0 | 0.068 | 0.030 | 21.981 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 105 | ARG | 1 | 0.999 | 1.014 | 21.432 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 106 | ARG | 1 | 0.866 | 0.933 | 19.475 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 107 | GLN | 0 | 0.016 | 0.002 | 17.565 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 108 | ASP | -1 | -0.839 | -0.910 | 16.721 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 109 | ILE | 0 | -0.106 | -0.051 | 14.877 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 110 | LEU | 0 | -0.036 | -0.014 | 11.409 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 111 | ASP | -1 | -0.762 | -0.899 | 12.258 | -0.768 | -0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 112 | LEU | 0 | 0.019 | 0.002 | 13.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 113 | TRP | 0 | -0.020 | 0.009 | 6.340 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 114 | ILE | 0 | 0.004 | 0.038 | 7.571 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 115 | TYR | 0 | 0.010 | 0.012 | 9.518 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 116 | HIS | 0 | 0.004 | -0.009 | 11.645 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 117 | THR | 0 | -0.111 | -0.097 | 6.118 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 118 | GLN | 0 | -0.091 | -0.057 | 3.922 | -0.707 | -0.549 | -0.001 | -0.024 | -0.134 | 0.000 |
77 | B | 119 | GLY | 0 | 0.007 | 0.011 | 7.806 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 120 | TYR | 0 | -0.046 | -0.036 | 8.421 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 121 | PHE | 0 | 0.041 | 0.029 | 12.708 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 122 | PRO | 0 | 0.003 | 0.008 | 15.667 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 123 | ASP | -1 | -0.901 | -0.955 | 16.564 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 124 | TRP | 0 | -0.003 | -0.011 | 12.517 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 125 | GLN | 0 | 0.003 | 0.024 | 15.385 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 126 | ASN | 0 | 0.024 | 0.022 | 18.041 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 127 | TYR | 0 | 0.006 | -0.006 | 18.536 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 128 | THR | 0 | -0.013 | -0.003 | 24.002 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 129 | PRO | 0 | -0.015 | -0.002 | 27.518 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 130 | GLY | 0 | -0.020 | 0.018 | 30.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 131 | PRO | 0 | -0.021 | -0.042 | 31.913 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 132 | GLY | 0 | 0.048 | 0.003 | 32.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 133 | VAL | 0 | -0.007 | -0.009 | 26.459 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 134 | ARG | 1 | 0.730 | 0.876 | 25.398 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 135 | TYR | 0 | 0.083 | 0.015 | 24.188 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 136 | PRO | 0 | 0.003 | 0.027 | 19.840 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 137 | LEU | 0 | 0.018 | -0.016 | 21.900 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 138 | THR | 0 | -0.036 | -0.044 | 16.554 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 139 | PHE | 0 | -0.016 | 0.011 | 18.827 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 140 | GLY | 0 | 0.043 | -0.008 | 16.074 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 141 | TRP | 0 | -0.034 | -0.024 | 11.982 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 142 | CYS | 0 | -0.043 | -0.022 | 15.293 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 143 | TYR | 0 | -0.034 | -0.011 | 13.569 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 144 | LYS | 1 | 0.873 | 0.921 | 18.338 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 145 | LEU | 0 | -0.010 | 0.013 | 21.241 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 146 | VAL | 0 | 0.000 | -0.010 | 24.191 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 147 | PRO | 0 | 0.041 | 0.005 | 26.963 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 148 | VAL | 0 | 0.010 | 0.004 | 27.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 149 | GLU | -1 | -0.872 | -0.930 | 30.594 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 150 | PRO | 0 | 0.003 | -0.001 | 34.320 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 151 | ASP | -1 | -0.813 | -0.926 | 36.254 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 152 | LYS | 1 | 0.880 | 0.955 | 34.114 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 153 | VAL | 0 | -0.028 | -0.005 | 30.431 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 154 | GLU | -1 | -0.935 | -0.953 | 32.809 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 155 | GLU | -1 | -0.944 | -0.994 | 35.161 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 156 | ALA | 0 | -0.061 | -0.035 | 30.220 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 157 | ASN | 0 | -0.027 | -0.010 | 30.239 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 158 | LYS | 1 | 0.909 | 0.962 | 31.308 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 159 | GLY | 0 | -0.030 | -0.004 | 33.422 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 160 | GLU | -1 | -0.960 | -0.966 | 28.437 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 161 | ASN | 0 | -0.014 | 0.001 | 29.819 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 175 | ASP | -1 | -0.908 | -0.951 | 36.692 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 176 | PRO | 0 | 0.000 | -0.030 | 32.283 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 177 | GLU | -1 | -0.914 | -0.966 | 31.785 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 178 | ARG | 1 | 0.904 | 0.955 | 32.424 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 179 | GLU | -1 | -0.848 | -0.886 | 31.732 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 180 | VAL | 0 | 0.037 | 0.024 | 28.972 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 181 | LEU | 0 | -0.029 | -0.008 | 26.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 182 | GLU | -1 | -0.857 | -0.952 | 23.724 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 183 | TRP | 0 | -0.014 | 0.007 | 17.986 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 184 | ARG | 1 | 0.866 | 0.935 | 20.938 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 185 | PHE | 0 | -0.058 | -0.049 | 14.468 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 186 | ASP | -1 | -0.814 | -0.902 | 18.925 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 187 | SER | 0 | 0.060 | 0.022 | 18.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 188 | ARG | 1 | 0.906 | 0.952 | 19.547 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 189 | LEU | 0 | 0.022 | 0.024 | 20.025 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 190 | ALA | 0 | -0.035 | -0.012 | 17.415 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 191 | PHE | 0 | -0.041 | -0.002 | 19.213 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 192 | HIS | 0 | -0.001 | -0.001 | 22.670 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 193 | HIS | 0 | -0.042 | -0.021 | 23.100 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 194 | VAL | 0 | 0.065 | 0.022 | 24.804 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 195 | ALA | 0 | -0.001 | -0.002 | 25.108 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 196 | ARG | 1 | 0.910 | 0.961 | 26.896 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 197 | GLU | -1 | -0.890 | -0.949 | 28.470 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 198 | LEU | 0 | -0.029 | -0.020 | 29.099 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 199 | HIS | 1 | 0.845 | 0.937 | 30.077 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 200 | PRO | 0 | 0.083 | 0.047 | 30.751 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 201 | GLU | -1 | -0.832 | -0.932 | 31.964 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 202 | TYR | 0 | -0.077 | -0.048 | 27.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 203 | PHE | 0 | -0.063 | -0.028 | 24.368 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 204 | LYS | 1 | 0.931 | 0.999 | 29.133 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |