![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YYLJ2
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 | 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 | 143 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -834048.511239 |
---|---|
FMO2-HF: Nuclear repulsion | 771951.284234 |
FMO2-HF: Total energy | -62097.227005 |
FMO2-MP2: Total energy | -62274.630648 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F023030/ligand_interaction/ligand_F023030.png)
Ligand Interaction
![ligand interaction](./Kdata/F023030/ligand_interaction/ligand_interaction_F023030.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. |
-15.723 | -11.221 | 0.224 | -2.079 | -2.646 | 0.012 |
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 | 0.998 | 1.006 | 3.328 | -7.563 | -4.480 | 0.044 | -1.557 | -1.570 | 0.010 |
4 | A | 84 | ALA | 0 | 0.012 | 0.002 | 2.856 | -3.287 | -2.328 | 0.181 | -0.357 | -0.782 | 0.001 |
5 | A | 85 | LEU | 0 | 0.010 | 0.009 | 4.174 | -1.457 | -0.997 | -0.001 | -0.165 | -0.294 | 0.001 |
6 | A | 86 | LEU | 0 | 0.024 | 0.002 | 6.085 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 87 | ALA | 0 | -0.006 | 0.008 | 7.824 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 88 | LYS | 1 | 0.952 | 0.976 | 8.436 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 89 | ARG | 1 | 0.980 | 0.993 | 9.980 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 90 | LYS | 1 | 1.040 | 1.025 | 12.125 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 91 | ARG | 1 | 0.960 | 0.982 | 12.707 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 92 | LEU | 0 | -0.012 | -0.016 | 13.655 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 93 | GLU | -1 | -0.873 | -0.937 | 16.132 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 94 | MET | 0 | -0.053 | -0.025 | 17.793 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 95 | TYR | 0 | 0.009 | 0.005 | 19.032 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 96 | THR | 0 | 0.023 | 0.010 | 20.105 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 97 | LYS | 1 | 0.978 | 0.993 | 22.240 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 98 | ALA | 0 | -0.010 | -0.005 | 23.770 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 99 | SER | 0 | 0.018 | 0.002 | 24.335 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 100 | LEU | 0 | 0.025 | 0.008 | 25.759 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 101 | LYS | 1 | 0.932 | 0.973 | 28.162 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 102 | THR | 0 | -0.006 | -0.009 | 29.161 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 103 | SER | 0 | -0.015 | -0.015 | 30.296 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 104 | ASN | 0 | -0.001 | -0.002 | 31.469 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 105 | GLN | 0 | -0.016 | 0.005 | 34.112 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 106 | LYS | 1 | 0.977 | 0.980 | 34.574 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 107 | ILE | 0 | 0.019 | 0.018 | 37.113 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 108 | GLU | -1 | -0.925 | -0.977 | 38.550 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 109 | HIS | 0 | 0.019 | 0.010 | 40.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 110 | VAL | 0 | -0.007 | 0.016 | 41.989 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 111 | TRP | 0 | 0.015 | 0.011 | 41.350 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 112 | LYS | 1 | 0.949 | 0.971 | 44.008 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 113 | THR | 0 | -0.003 | 0.004 | 45.650 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 114 | GLN | 0 | -0.003 | -0.010 | 47.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 115 | GLN | 0 | -0.069 | -0.030 | 48.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 116 | ASP | -1 | -0.942 | -0.967 | 50.471 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 117 | GLN | 0 | 0.033 | -0.001 | 51.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 118 | ARG | 1 | 0.945 | 0.980 | 50.845 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 119 | GLN | 0 | -0.024 | -0.020 | 53.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 120 | LYS | 1 | 0.987 | 1.006 | 56.193 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 121 | LEU | 0 | 0.032 | 0.022 | 58.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 122 | ASN | 0 | 0.002 | -0.012 | 59.952 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 123 | GLN | 0 | -0.038 | -0.013 | 58.230 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 124 | GLU | -1 | -0.899 | -0.953 | 61.225 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 125 | TYR | 0 | 0.019 | 0.006 | 64.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 126 | SER | 0 | -0.030 | -0.018 | 65.160 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 127 | GLN | 0 | -0.015 | 0.004 | 66.303 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 128 | GLN | 0 | 0.013 | -0.002 | 67.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 129 | PHE | 0 | -0.016 | -0.015 | 69.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 130 | LEU | 0 | -0.003 | 0.009 | 70.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 131 | THR | 0 | 0.007 | 0.004 | 72.452 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 132 | LEU | 0 | -0.041 | -0.019 | 74.765 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 133 | PHE | 0 | -0.002 | -0.015 | 72.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 134 | GLN | 0 | 0.027 | 0.029 | 75.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 135 | GLN | 0 | -0.063 | -0.033 | 78.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 136 | TRP | 0 | -0.026 | -0.015 | 79.846 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 137 | ASP | -1 | -0.899 | -0.960 | 81.066 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 138 | LEU | 0 | -0.020 | -0.009 | 81.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 139 | ASP | -1 | -0.933 | -0.973 | 84.684 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 140 | MET | 0 | -0.044 | -0.023 | 85.737 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 141 | GLN | 0 | 0.039 | 0.029 | 85.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 142 | LYS | 1 | 0.966 | 0.980 | 87.614 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 143 | ALA | 0 | -0.022 | -0.013 | 90.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 144 | GLU | -1 | -0.906 | -0.940 | 91.204 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 145 | GLU | -1 | -0.916 | -0.959 | 91.585 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 146 | GLN | 0 | -0.107 | -0.074 | 94.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 147 | GLU | -1 | -0.947 | -0.966 | 95.546 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 148 | GLU | -1 | -0.930 | -0.953 | 97.029 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 149 | LYS | 1 | 0.903 | 0.940 | 99.023 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 150 | ILE | 0 | 0.011 | 0.007 | 100.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 151 | LEU | 0 | 0.017 | 0.020 | 102.178 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 152 | ASN | 0 | -0.024 | -0.021 | 102.521 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 153 | MET | 0 | 0.003 | -0.012 | 105.705 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 154 | PHE | 0 | -0.004 | 0.015 | 107.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 155 | ARG | 1 | 0.972 | 0.977 | 105.182 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 156 | GLN | 0 | -0.051 | -0.018 | 109.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 157 | GLN | 0 | 0.043 | 0.013 | 111.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 158 | GLN | 0 | 0.009 | 0.011 | 112.361 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 159 | LYS | 1 | 0.949 | 0.969 | 112.953 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 160 | ILE | 0 | 0.020 | 0.013 | 115.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 161 | LEU | 0 | 0.040 | 0.030 | 116.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 162 | GLN | 0 | -0.013 | -0.015 | 116.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 163 | GLN | 0 | 0.013 | 0.001 | 120.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 164 | SER | 0 | -0.025 | -0.003 | 122.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 165 | ARG | 1 | 0.996 | 1.002 | 122.264 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 166 | ILE | 0 | -0.040 | -0.026 | 123.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 167 | VAL | 0 | 0.046 | 0.021 | 126.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 168 | GLN | 0 | -0.002 | -0.004 | 126.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 169 | SER | 0 | -0.002 | 0.000 | 129.191 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 170 | GLN | 0 | -0.004 | 0.001 | 129.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 171 | ARG | 1 | 0.951 | 0.981 | 131.772 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 172 | LEU | 0 | 0.040 | 0.027 | 134.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 173 | LYS | 1 | 0.944 | 0.971 | 135.492 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 174 | THR | 0 | -0.006 | -0.010 | 136.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 175 | ILE | 0 | 0.016 | 0.006 | 137.401 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 176 | LYS | 1 | 0.929 | 0.974 | 140.001 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 177 | GLN | 0 | 0.008 | -0.005 | 140.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 178 | LEU | 0 | 0.011 | 0.014 | 142.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 179 | TYR | 0 | 0.004 | 0.004 | 144.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 180 | GLU | -1 | -0.895 | -0.964 | 144.866 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 181 | GLN | 0 | -0.024 | -0.015 | 146.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 182 | PHE | 0 | -0.039 | -0.005 | 148.934 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 183 | ILE | 0 | 0.033 | 0.011 | 150.472 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 184 | LYS | 1 | 0.983 | 0.988 | 149.876 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 185 | SER | 0 | -0.004 | -0.005 | 152.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 186 | MET | 0 | -0.034 | -0.017 | 154.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 187 | GLU | -1 | -0.919 | -0.954 | 155.875 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 188 | GLU | -1 | -1.024 | -1.015 | 156.108 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 189 | LEU | 0 | -0.028 | -0.015 | 159.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 190 | GLU | -1 | -0.896 | -0.945 | 161.097 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 191 | LYS | 1 | 0.932 | 0.972 | 159.388 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 192 | ASN | 0 | -0.040 | -0.012 | 163.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 193 | HIS | 0 | 0.019 | -0.011 | 163.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 194 | ASP | -1 | -0.898 | -0.939 | 167.003 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 195 | ASN | 0 | -0.018 | -0.014 | 168.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 196 | LEU | 0 | -0.027 | -0.014 | 168.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 197 | LEU | 0 | 0.002 | 0.016 | 170.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 198 | THR | 0 | 0.000 | -0.007 | 172.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 199 | GLY | 0 | -0.028 | -0.011 | 174.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 200 | ALA | 0 | 0.035 | 0.014 | 175.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 201 | GLN | 0 | 0.004 | 0.004 | 176.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 202 | ASN | 0 | -0.070 | -0.053 | 178.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 203 | GLU | -1 | -0.892 | -0.939 | 180.484 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 204 | PHE | 0 | 0.065 | 0.039 | 180.762 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 205 | LYS | 1 | 0.923 | 0.946 | 180.530 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 206 | LYS | 1 | 0.896 | 0.958 | 183.442 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 207 | GLU | -1 | -0.890 | -0.945 | 183.983 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 208 | MET | 0 | -0.038 | -0.014 | 185.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 209 | ALA | 0 | -0.005 | 0.004 | 188.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 210 | MET | 0 | -0.043 | -0.031 | 190.558 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 211 | LEU | 0 | 0.006 | 0.015 | 190.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 212 | GLN | 0 | 0.024 | -0.007 | 191.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 213 | LYS | 1 | 0.945 | 0.986 | 194.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 214 | LYS | 1 | 0.885 | 0.950 | 196.070 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 215 | ILE | 0 | 0.006 | -0.002 | 194.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 216 | MET | 0 | 0.014 | 0.024 | 198.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 217 | MET | 0 | -0.041 | -0.032 | 200.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 218 | GLU | -1 | -0.905 | -0.954 | 200.622 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 219 | THR | 0 | -0.076 | -0.041 | 202.450 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 220 | GLN | 0 | -0.038 | -0.006 | 204.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 221 | GLN | 0 | -0.018 | -0.008 | 206.516 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 222 | GLN | 0 | -0.025 | -0.019 | 207.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 223 | GLU | -1 | -0.966 | -0.977 | 209.941 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |