
FMODB ID: 3J7QL
Calculation Name: 5LP5-F-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5LP5
Chain ID: F
UniProt ID: O26085
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 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 | 156 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1445017.08907 |
---|---|
FMO2-HF: Nuclear repulsion | 1385691.435167 |
FMO2-HF: Total energy | -59325.653903 |
FMO2-MP2: Total energy | -59499.902065 |
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(F:92:LYS)
Summations of interaction energy for
fragment #1(F:92:LYS)
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. |
-45.813 | -42.108 | -0.034 | -1.822 | -1.848 | 0.003 |
Interaction energy analysis for fragmet #1(F:92:LYS)
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 | F | 94 | THR | 0 | -0.024 | 0.005 | 3.791 | -6.345 | -3.119 | -0.035 | -1.759 | -1.432 | 0.003 |
4 | F | 95 | TYR | 0 | 0.034 | 0.021 | 6.198 | 2.881 | 2.881 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | F | 96 | THR | 0 | -0.006 | 0.001 | 9.886 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | F | 97 | PRO | 0 | -0.014 | 0.009 | 12.411 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | F | 98 | THR | 0 | -0.010 | -0.022 | 16.078 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | F | 99 | PHE | 0 | -0.015 | 0.001 | 18.924 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | F | 100 | MET | 0 | 0.036 | 0.040 | 22.353 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | F | 101 | THR | 0 | -0.047 | -0.029 | 24.929 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | F | 102 | SER | 0 | -0.011 | -0.014 | 27.789 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | F | 103 | PHE | 0 | 0.023 | 0.010 | 28.729 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | F | 104 | ILE | 0 | -0.058 | -0.019 | 26.510 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | F | 105 | SER | 0 | -0.024 | -0.018 | 30.916 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | F | 106 | LEU | 0 | -0.015 | -0.020 | 33.661 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | F | 107 | GLU | -1 | -0.954 | -0.972 | 36.214 | -7.622 | -7.622 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | F | 108 | ASP | -1 | -0.891 | -0.928 | 31.826 | -9.219 | -9.219 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | F | 109 | THR | 0 | -0.035 | -0.030 | 31.592 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | F | 110 | HIS | 0 | 0.026 | -0.002 | 28.660 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | F | 111 | SER | 0 | 0.023 | -0.002 | 26.864 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | F | 112 | VAL | 0 | -0.036 | -0.016 | 24.032 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | F | 113 | SER | 0 | 0.026 | 0.021 | 24.987 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | F | 114 | LEU | 0 | -0.021 | -0.013 | 19.324 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | F | 115 | ASN | 0 | -0.032 | -0.005 | 20.783 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | F | 116 | PRO | 0 | 0.021 | 0.004 | 20.101 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | F | 117 | ILE | 0 | 0.014 | 0.007 | 13.859 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | F | 118 | VAL | 0 | -0.044 | -0.025 | 15.909 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | F | 119 | ASN | 0 | -0.023 | -0.028 | 14.407 | -1.337 | -1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | F | 120 | LEU | 0 | 0.037 | 0.054 | 12.456 | -1.299 | -1.299 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | F | 121 | GLU | -1 | -0.867 | -0.938 | 10.813 | -22.472 | -22.472 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | F | 122 | GLU | -1 | -0.865 | -0.937 | 15.123 | -12.554 | -12.554 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | F | 123 | ASN | 0 | -0.071 | -0.052 | 17.984 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | F | 124 | LYS | 1 | 0.852 | 0.939 | 8.500 | 26.207 | 26.207 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | F | 125 | ILE | 0 | -0.006 | -0.011 | 14.908 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | F | 126 | TYR | 0 | 0.038 | 0.024 | 10.695 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | F | 127 | GLY | 0 | 0.057 | 0.034 | 12.734 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | F | 128 | LEU | 0 | -0.056 | -0.023 | 14.304 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | F | 129 | VAL | 0 | 0.053 | 0.018 | 13.785 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | F | 130 | SER | 0 | -0.001 | -0.016 | 16.813 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | F | 131 | HIS | 0 | -0.030 | 0.001 | 19.069 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | F | 132 | ASN | 0 | -0.030 | -0.026 | 16.432 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | F | 133 | GLN | 0 | 0.028 | 0.021 | 18.069 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | F | 134 | ALA | 0 | 0.056 | 0.034 | 16.814 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | F | 135 | ILE | 0 | -0.039 | -0.026 | 18.336 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | F | 136 | GLY | 0 | 0.044 | 0.015 | 19.255 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | F | 137 | ILE | 0 | -0.001 | 0.012 | 16.921 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | F | 138 | ALA | 0 | -0.013 | -0.017 | 16.917 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | F | 139 | VAL | 0 | 0.001 | 0.014 | 17.235 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | F | 140 | LEU | 0 | 0.009 | 0.020 | 18.057 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | F | 141 | GLU | -1 | -0.794 | -0.890 | 19.820 | -11.946 | -11.946 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | F | 142 | LYS | 1 | 0.928 | 0.952 | 23.247 | 10.813 | 10.813 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | F | 143 | GLY | 0 | -0.006 | 0.000 | 23.225 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | F | 144 | ARG | 1 | 0.917 | 0.966 | 24.014 | 10.291 | 10.291 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | F | 145 | LEU | 0 | 0.012 | 0.013 | 17.378 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | F | 146 | ASN | 0 | -0.029 | -0.016 | 21.356 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | F | 147 | GLY | 0 | 0.045 | 0.017 | 21.277 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | F | 148 | PHE | 0 | -0.044 | -0.027 | 21.918 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | F | 149 | LEU | 0 | -0.002 | -0.010 | 22.384 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | F | 150 | ASN | 0 | 0.048 | -0.009 | 21.967 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | F | 151 | ALA | 0 | 0.008 | 0.014 | 24.312 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | F | 152 | HIS | 0 | -0.008 | 0.010 | 25.745 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | F | 153 | LYS | 1 | 0.973 | 0.982 | 26.392 | 9.019 | 9.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | F | 154 | ARG | 1 | 0.806 | 0.877 | 23.288 | 11.755 | 11.755 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | F | 155 | CYS | 0 | -0.086 | -0.005 | 21.726 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | F | 156 | ALA | 0 | 0.046 | 0.032 | 20.630 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | F | 157 | TYR | 0 | -0.026 | -0.034 | 15.842 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | F | 158 | SER | 0 | -0.019 | 0.014 | 14.641 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | F | 159 | VAL | 0 | -0.015 | -0.004 | 15.421 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | F | 160 | MET | 0 | -0.057 | -0.014 | 14.101 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | F | 161 | ILE | 0 | 0.001 | -0.005 | 18.492 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | F | 162 | GLY | 0 | 0.064 | 0.036 | 21.798 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | F | 163 | GLN | 0 | -0.041 | -0.026 | 21.011 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | F | 164 | ASN | 0 | -0.018 | -0.015 | 20.937 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | F | 165 | GLN | 0 | -0.058 | -0.029 | 14.982 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | F | 166 | VAL | 0 | 0.035 | 0.023 | 19.299 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | F | 167 | LEU | 0 | -0.002 | 0.000 | 16.285 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | F | 168 | GLY | 0 | 0.045 | 0.027 | 19.863 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | F | 169 | PHE | 0 | -0.066 | -0.042 | 17.577 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | F | 170 | ILE | 0 | -0.028 | -0.004 | 20.243 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | F | 171 | GLY | 0 | 0.048 | 0.015 | 22.304 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | F | 172 | THR | 0 | -0.050 | -0.022 | 25.573 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | F | 173 | ASN | 0 | 0.058 | 0.006 | 29.094 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | F | 174 | PHE | 0 | 0.016 | -0.007 | 32.629 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | F | 175 | LYS | 1 | 0.799 | 0.906 | 35.568 | 8.200 | 8.200 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | F | 176 | GLN | 0 | -0.047 | -0.021 | 32.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | F | 177 | GLU | -1 | -0.780 | -0.849 | 31.887 | -8.405 | -8.405 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | F | 178 | LEU | 0 | -0.020 | -0.017 | 23.882 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | F | 179 | VAL | 0 | -0.018 | -0.015 | 27.018 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | F | 180 | VAL | 0 | -0.035 | -0.007 | 22.610 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | F | 181 | ASP | -1 | -0.792 | -0.907 | 24.667 | -9.351 | -9.351 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | F | 182 | PHE | 0 | -0.057 | -0.049 | 24.171 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | F | 183 | ILE | 0 | 0.002 | 0.019 | 24.586 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | F | 184 | VAL | 0 | 0.027 | 0.002 | 25.622 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | F | 185 | PRO | 0 | 0.074 | 0.028 | 28.014 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | F | 186 | SER | 0 | -0.048 | -0.034 | 30.467 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | F | 187 | ALA | 0 | -0.024 | 0.001 | 26.765 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | F | 188 | GLU | -1 | -0.946 | -0.972 | 28.334 | -8.867 | -8.867 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | F | 189 | ILE | 0 | -0.025 | -0.013 | 25.613 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | F | 190 | ASN | 0 | -0.014 | -0.017 | 28.455 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | F | 191 | ILE | 0 | -0.010 | -0.013 | 29.355 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | F | 192 | GLY | 0 | -0.036 | -0.018 | 29.707 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | F | 193 | ASP | -1 | -0.855 | -0.915 | 25.175 | -10.757 | -10.757 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | F | 194 | GLN | 0 | 0.013 | -0.010 | 21.694 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | F | 195 | VAL | 0 | 0.008 | 0.006 | 20.510 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | F | 196 | LEU | 0 | -0.015 | -0.007 | 16.090 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | F | 197 | THR | 0 | 0.028 | 0.003 | 12.254 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | F | 198 | SER | 0 | 0.028 | -0.021 | 13.598 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | F | 199 | GLY | 0 | -0.035 | -0.016 | 9.519 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | F | 200 | LEU | 0 | -0.044 | -0.028 | 8.645 | -1.536 | -1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | F | 201 | ASP | -1 | -0.772 | -0.898 | 10.946 | -18.742 | -18.742 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | F | 202 | GLY | 0 | -0.021 | 0.002 | 8.394 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | F | 203 | ILE | 0 | -0.077 | -0.014 | 9.454 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | F | 204 | PHE | 0 | -0.004 | -0.002 | 10.453 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | F | 205 | GLY | 0 | 0.056 | 0.017 | 7.468 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | F | 206 | ALA | 0 | -0.011 | -0.008 | 8.159 | 1.904 | 1.904 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | F | 207 | GLY | 0 | -0.012 | -0.007 | 10.457 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | F | 208 | VAL | 0 | -0.023 | -0.002 | 12.138 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | F | 209 | PHE | 0 | -0.013 | 0.006 | 14.791 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | F | 210 | VAL | 0 | 0.005 | -0.003 | 18.102 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | F | 211 | GLY | 0 | 0.028 | -0.001 | 20.485 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | F | 212 | GLU | -1 | -0.854 | -0.902 | 23.623 | -10.236 | -10.236 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | F | 213 | VAL | 0 | 0.020 | 0.016 | 26.110 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | F | 214 | SER | 0 | -0.072 | -0.046 | 28.297 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | F | 215 | SER | 0 | -0.011 | -0.017 | 31.701 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | F | 216 | ILE | 0 | 0.013 | -0.009 | 30.504 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | F | 217 | GLU | -1 | -0.905 | -0.915 | 32.781 | -8.045 | -8.045 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | F | 218 | ASP | -1 | -0.864 | -0.952 | 33.303 | -8.350 | -8.350 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | F | 219 | HIS | 0 | -0.047 | -0.037 | 33.419 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | F | 220 | TYR | 0 | -0.042 | -0.003 | 35.966 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | F | 221 | THR | 0 | -0.042 | -0.043 | 33.924 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | F | 222 | TYR | 0 | -0.040 | -0.014 | 29.536 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | F | 223 | LYS | 1 | 0.842 | 0.954 | 29.257 | 9.135 | 9.135 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | F | 224 | SER | 0 | -0.001 | 0.003 | 28.692 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | F | 225 | ALA | 0 | 0.014 | -0.004 | 26.845 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | F | 226 | VAL | 0 | 0.034 | 0.037 | 27.960 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | F | 227 | LEU | 0 | -0.006 | 0.010 | 23.824 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | F | 228 | LYS | 1 | 0.832 | 0.909 | 28.201 | 9.807 | 9.807 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | F | 229 | ASN | 0 | -0.030 | -0.037 | 27.483 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | F | 230 | ALA | 0 | 0.070 | 0.055 | 24.667 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | F | 231 | PHE | 0 | -0.034 | -0.014 | 23.662 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | F | 232 | LEU | 0 | 0.042 | 0.029 | 25.625 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | F | 233 | SER | 0 | -0.015 | -0.016 | 26.485 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | F | 234 | GLY | 0 | 0.032 | 0.033 | 28.586 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | F | 235 | ALA | 0 | 0.041 | 0.009 | 30.995 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | F | 236 | LYS | 1 | 0.917 | 0.969 | 29.459 | 9.909 | 9.909 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | F | 237 | LEU | 0 | 0.035 | 0.023 | 28.254 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | F | 238 | LEU | 0 | -0.061 | -0.040 | 24.014 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | F | 239 | ARG | 1 | 0.939 | 0.952 | 24.734 | 10.392 | 10.392 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | F | 240 | HIS | 0 | 0.009 | 0.002 | 21.189 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | F | 241 | VAL | 0 | 0.019 | 0.023 | 18.233 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | F | 242 | PHE | 0 | -0.006 | -0.010 | 13.740 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | F | 243 | LEU | 0 | -0.008 | -0.010 | 12.861 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | F | 244 | SER | 0 | -0.043 | -0.033 | 10.139 | -1.989 | -1.989 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | F | 245 | ASP | -1 | -0.833 | -0.930 | 7.377 | -29.041 | -29.041 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | F | 246 | VAL | 0 | 0.025 | 0.027 | 4.625 | -5.136 | -5.045 | -0.001 | -0.019 | -0.070 | 0.000 |
156 | F | 247 | LYS | 1 | 0.902 | 0.953 | 3.750 | 30.846 | 31.234 | 0.002 | -0.044 | -0.346 | 0.000 |