![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: VR7J1
Calculation Name: 4CPC-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4CPC
Chain ID: A
UniProt ID: Q8IZU3
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 143 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -835957.969599 |
---|---|
FMO2-HF: Nuclear repulsion | 773859.503974 |
FMO2-HF: Total energy | -62098.465624 |
FMO2-MP2: Total energy | -62275.878691 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F023029/ligand_interaction/ligand_F023029.png)
Ligand Interaction
![ligand interaction](./Kdata/F023029/ligand_interaction/ligand_interaction_F023029.png)
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:81:ILE)
Summations of interaction energy for
fragment #1(A:81:ILE)
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. |
-15.331 | -10.852 | 0.221 | -2.06 | -2.639 | 0.009 |
Interaction energy analysis for fragmet #1(A:81:ILE)
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 | 83 | LYS | 1 | 1.009 | 1.008 | 3.328 | -7.106 | -4.030 | 0.041 | -1.543 | -1.574 | 0.008 |
4 | A | 84 | ALA | 0 | 0.013 | 0.001 | 2.848 | -3.236 | -2.286 | 0.180 | -0.355 | -0.775 | 0.001 |
5 | A | 85 | LEU | 0 | 0.008 | 0.010 | 4.222 | -1.476 | -1.023 | 0.000 | -0.162 | -0.290 | 0.000 |
6 | A | 86 | LEU | 0 | 0.025 | 0.004 | 6.073 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 87 | ALA | 0 | -0.011 | 0.005 | 7.851 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 88 | LYS | 1 | 0.956 | 0.977 | 8.471 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 89 | ARG | 1 | 0.977 | 0.994 | 10.190 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 90 | LYS | 1 | 1.037 | 1.025 | 12.159 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 91 | ARG | 1 | 0.952 | 0.977 | 13.033 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 92 | LEU | 0 | -0.013 | -0.012 | 13.512 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 93 | GLU | -1 | -0.858 | -0.927 | 15.851 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 94 | MET | 0 | -0.045 | -0.025 | 17.854 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 95 | TYR | 0 | 0.024 | 0.013 | 19.064 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 96 | THR | 0 | 0.011 | 0.001 | 20.021 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 97 | LYS | 1 | 0.975 | 0.992 | 22.274 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 98 | ALA | 0 | -0.001 | -0.001 | 23.804 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 99 | SER | 0 | 0.017 | 0.003 | 24.271 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 100 | LEU | 0 | 0.026 | 0.020 | 25.709 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 101 | LYS | 1 | 0.958 | 0.991 | 28.196 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 102 | THR | 0 | -0.011 | -0.013 | 29.137 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 103 | SER | 0 | -0.028 | -0.032 | 30.115 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 104 | ASN | 0 | -0.023 | -0.022 | 31.457 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 105 | GLN | 0 | -0.006 | 0.010 | 34.146 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 106 | LYS | 1 | 0.968 | 0.978 | 34.474 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 107 | ILE | 0 | 0.019 | 0.017 | 37.006 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 108 | GLU | -1 | -0.815 | -0.916 | 38.584 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 109 | HIS | 0 | 0.022 | 0.016 | 40.194 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 110 | VAL | 0 | -0.006 | 0.015 | 41.860 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 111 | TRP | 0 | -0.024 | -0.008 | 41.255 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 112 | LYS | 1 | 0.871 | 0.921 | 43.165 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 113 | THR | 0 | -0.006 | 0.002 | 45.665 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 114 | GLN | 0 | 0.015 | 0.003 | 47.502 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 115 | GLN | 0 | -0.087 | -0.046 | 49.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 116 | ASP | -1 | -0.933 | -0.962 | 50.505 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 117 | GLN | 0 | 0.035 | 0.001 | 51.080 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 118 | ARG | 1 | 0.921 | 0.968 | 50.406 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 119 | GLN | 0 | -0.011 | -0.003 | 52.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 120 | LYS | 1 | 0.878 | 0.929 | 56.394 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 121 | LEU | 0 | 0.023 | 0.019 | 58.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 122 | ASN | 0 | 0.003 | -0.011 | 59.564 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 123 | GLN | 0 | -0.025 | 0.006 | 57.913 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 124 | GLU | -1 | -0.804 | -0.888 | 61.054 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 125 | TYR | 0 | 0.028 | 0.011 | 64.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 126 | SER | 0 | -0.036 | -0.031 | 65.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 127 | GLN | 0 | -0.009 | 0.007 | 66.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 128 | GLN | 0 | 0.008 | 0.002 | 67.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 129 | PHE | 0 | -0.005 | -0.011 | 68.916 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 130 | LEU | 0 | 0.004 | 0.012 | 70.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 131 | THR | 0 | -0.009 | -0.010 | 72.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 132 | LEU | 0 | -0.031 | -0.015 | 74.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 133 | PHE | 0 | -0.001 | -0.013 | 72.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 134 | GLN | 0 | 0.004 | 0.022 | 76.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 135 | GLN | 0 | -0.063 | -0.052 | 78.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 136 | TRP | 0 | -0.034 | -0.017 | 79.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 137 | ASP | -1 | -0.866 | -0.940 | 81.308 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 138 | LEU | 0 | 0.002 | 0.000 | 81.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 139 | ASP | -1 | -0.828 | -0.902 | 84.716 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 140 | MET | 0 | -0.029 | -0.014 | 85.862 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 141 | GLN | 0 | 0.000 | 0.008 | 83.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 142 | LYS | 1 | 0.849 | 0.921 | 86.576 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 143 | ALA | 0 | -0.023 | -0.016 | 90.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 144 | GLU | -1 | -0.902 | -0.939 | 90.876 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 145 | GLU | -1 | -0.852 | -0.940 | 92.724 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 146 | GLN | 0 | -0.115 | -0.072 | 93.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 147 | GLU | -1 | -0.943 | -0.963 | 96.018 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 148 | GLU | -1 | -0.941 | -0.962 | 97.717 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 149 | LYS | 1 | 0.854 | 0.920 | 96.556 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 150 | ILE | 0 | 0.019 | 0.013 | 100.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 151 | LEU | 0 | 0.016 | 0.019 | 102.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 152 | ASN | 0 | -0.022 | -0.028 | 102.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 153 | MET | 0 | 0.007 | -0.001 | 105.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 154 | PHE | 0 | -0.006 | 0.012 | 107.247 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 155 | ARG | 1 | 0.960 | 0.975 | 104.608 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 156 | GLN | 0 | -0.043 | -0.014 | 109.813 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 157 | GLN | 0 | 0.050 | 0.014 | 111.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 158 | GLN | 0 | -0.015 | -0.003 | 112.540 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 159 | LYS | 1 | 0.950 | 0.969 | 113.037 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 160 | ILE | 0 | 0.024 | 0.018 | 115.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 161 | LEU | 0 | 0.033 | 0.026 | 116.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 162 | GLN | 0 | -0.004 | -0.004 | 116.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 163 | GLN | 0 | 0.005 | 0.003 | 120.477 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 164 | SER | 0 | -0.009 | -0.005 | 122.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 165 | ARG | 1 | 1.010 | 1.007 | 122.528 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 166 | ILE | 0 | -0.027 | -0.016 | 123.433 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 167 | VAL | 0 | 0.034 | 0.015 | 126.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 168 | GLN | 0 | -0.004 | -0.004 | 126.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 169 | SER | 0 | -0.020 | -0.012 | 128.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 170 | GLN | 0 | -0.006 | 0.000 | 129.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 171 | ARG | 1 | 0.964 | 0.996 | 131.487 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 172 | LEU | 0 | 0.041 | 0.026 | 134.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 173 | LYS | 1 | 0.935 | 0.973 | 135.527 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 174 | THR | 0 | -0.030 | -0.032 | 136.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 175 | ILE | 0 | 0.017 | 0.005 | 137.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 176 | LYS | 1 | 0.865 | 0.921 | 140.035 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 177 | GLN | 0 | 0.007 | -0.012 | 140.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 178 | LEU | 0 | 0.009 | 0.013 | 143.025 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 179 | TYR | 0 | 0.014 | 0.007 | 144.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 180 | GLU | -1 | -0.840 | -0.913 | 144.714 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 181 | GLN | 0 | -0.034 | -0.009 | 147.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 182 | PHE | 0 | -0.014 | -0.001 | 148.970 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 183 | ILE | 0 | 0.028 | 0.011 | 150.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 184 | LYS | 1 | 0.966 | 0.986 | 150.254 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 185 | SER | 0 | 0.014 | -0.002 | 153.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 186 | MET | 0 | -0.028 | -0.011 | 154.725 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 187 | GLU | -1 | -0.899 | -0.943 | 155.606 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 188 | GLU | -1 | -0.984 | -0.999 | 155.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 189 | LEU | 0 | -0.020 | -0.005 | 159.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 190 | GLU | -1 | -0.893 | -0.945 | 161.131 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 191 | LYS | 1 | 0.872 | 0.942 | 159.298 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 192 | ASN | 0 | -0.031 | -0.003 | 163.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 193 | HIS | 0 | 0.038 | -0.006 | 163.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 194 | ASP | -1 | -0.907 | -0.937 | 167.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 195 | ASN | 0 | -0.047 | -0.041 | 168.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 196 | LEU | 0 | -0.021 | -0.009 | 168.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 197 | LEU | 0 | -0.004 | 0.011 | 170.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 198 | THR | 0 | 0.003 | -0.003 | 172.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 199 | GLY | 0 | -0.025 | -0.012 | 174.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 200 | ALA | 0 | 0.031 | 0.011 | 175.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 201 | GLN | 0 | 0.019 | 0.010 | 176.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 202 | ASN | 0 | -0.030 | -0.025 | 178.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 203 | GLU | -1 | -0.792 | -0.865 | 180.222 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 204 | PHE | 0 | 0.072 | 0.039 | 180.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 205 | LYS | 1 | 0.876 | 0.926 | 180.136 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 206 | LYS | 1 | 0.806 | 0.879 | 183.533 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 207 | GLU | -1 | -0.906 | -0.949 | 184.100 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 208 | MET | 0 | -0.034 | -0.013 | 185.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 209 | ALA | 0 | -0.012 | 0.001 | 188.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 210 | MET | 0 | -0.043 | -0.031 | 190.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 211 | LEU | 0 | 0.010 | 0.017 | 190.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 212 | GLN | 0 | 0.020 | -0.005 | 191.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 213 | LYS | 1 | 0.900 | 0.950 | 194.625 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 214 | LYS | 1 | 0.829 | 0.889 | 195.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 215 | ILE | 0 | 0.019 | 0.006 | 194.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 216 | MET | 0 | 0.004 | 0.025 | 198.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 217 | MET | 0 | 0.005 | -0.002 | 200.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 218 | GLU | -1 | -0.852 | -0.896 | 200.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 219 | THR | 0 | -0.067 | -0.042 | 202.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 220 | GLN | 0 | -0.040 | -0.003 | 204.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 221 | GLN | 0 | -0.013 | -0.007 | 206.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 222 | GLN | 0 | -0.050 | -0.028 | 207.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 223 | GLU | -1 | -0.959 | -0.973 | 210.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |