FMODB ID: 3QLQL
Calculation Name: 2QSR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QSR
Chain ID: A
UniProt ID: Q8DRQ1
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 161 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1688975.539246 |
---|---|
FMO2-HF: Nuclear repulsion | 1624122.157141 |
FMO2-HF: Total energy | -64853.382105 |
FMO2-MP2: Total energy | -65047.643991 |
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:1005:SER)
Summations of interaction energy for
fragment #1(A:1005: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. |
-1.233 | 3.436 | -0.006 | -2.059 | -2.605 | 0.01 |
Interaction energy analysis for fragmet #1(A:1005: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 | A | 1007 | ARG | 1 | 0.805 | 0.848 | 2.996 | -0.782 | 3.388 | -0.011 | -1.883 | -2.277 | 0.011 |
4 | A | 1008 | THR | 0 | -0.005 | -0.006 | 3.856 | -0.448 | 0.051 | 0.005 | -0.176 | -0.328 | -0.001 |
5 | A | 1009 | LYS | 1 | 0.889 | 0.966 | 6.177 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 1010 | GLY | 0 | -0.011 | -0.009 | 8.067 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 1011 | ASN | 0 | -0.060 | -0.031 | 9.596 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 1012 | ALA | 0 | 0.014 | 0.026 | 13.226 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 1013 | GLU | -1 | -0.911 | -0.966 | 15.816 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 1014 | LEU | 0 | -0.006 | -0.015 | 19.106 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 1015 | ILE | 0 | 0.000 | 0.009 | 21.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 1016 | LEU | 0 | 0.049 | 0.002 | 23.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 1017 | GLN | 0 | -0.057 | -0.033 | 27.343 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1018 | ILE | 0 | 0.020 | 0.032 | 28.589 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1019 | ASP | -1 | -0.926 | -0.956 | 30.631 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1020 | ALA | 0 | -0.010 | -0.020 | 29.321 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1021 | TYR | 0 | -0.038 | -0.030 | 30.697 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1022 | LEU | 0 | 0.049 | 0.024 | 30.856 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1023 | PRO | 0 | 0.001 | -0.002 | 34.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1024 | ASP | -1 | -0.869 | -0.924 | 37.879 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1025 | THR | 0 | -0.060 | -0.036 | 40.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1026 | TYR | 0 | -0.028 | -0.014 | 35.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1027 | ILE | 0 | 0.012 | 0.015 | 34.372 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1028 | SER | 0 | 0.046 | 0.020 | 38.532 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1029 | ASP | -1 | -0.845 | -0.922 | 39.016 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1030 | GLN | 0 | 0.064 | 0.022 | 36.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1031 | ARG | 1 | 0.858 | 0.905 | 34.536 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1032 | HIS | 0 | 0.067 | 0.047 | 33.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1033 | LYS | 1 | 0.860 | 0.940 | 32.545 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1034 | ILE | 0 | -0.037 | -0.016 | 29.954 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1035 | GLU | -1 | -0.852 | -0.897 | 28.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1036 | ILE | 0 | 0.054 | 0.019 | 28.059 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1037 | TYR | 0 | 0.037 | 0.009 | 27.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1038 | LYS | 1 | 0.893 | 0.950 | 23.540 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1039 | LYS | 1 | 0.812 | 0.859 | 23.542 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1040 | ILE | 0 | 0.045 | 0.031 | 23.672 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1041 | ARG | 1 | 0.872 | 0.940 | 20.745 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1042 | GLN | 0 | -0.075 | -0.038 | 19.288 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1043 | ILE | 0 | -0.034 | -0.001 | 19.264 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1044 | ASP | -1 | -0.825 | -0.907 | 13.900 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1045 | ASN | 0 | -0.018 | -0.024 | 16.222 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1046 | ARG | 1 | 0.943 | 0.971 | 18.484 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1047 | VAL | 0 | 0.054 | 0.031 | 21.275 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1048 | ASN | 0 | 0.008 | 0.016 | 19.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1049 | TYR | 0 | 0.011 | -0.044 | 22.927 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1050 | GLU | -1 | -0.856 | -0.919 | 24.882 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1051 | GLU | -1 | -0.919 | -0.961 | 24.877 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1052 | LEU | 0 | -0.059 | -0.030 | 25.813 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1053 | GLN | 0 | -0.029 | -0.017 | 28.423 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1054 | GLU | -1 | -0.907 | -0.948 | 31.012 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1055 | GLU | -1 | -0.819 | -0.878 | 29.848 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1056 | LEU | 0 | -0.072 | -0.046 | 30.936 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1057 | ILE | 0 | 0.050 | 0.015 | 34.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1058 | ASP | -1 | -0.952 | -0.953 | 35.719 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1059 | ARG | 1 | 0.768 | 0.851 | 32.317 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1060 | PHE | 0 | -0.124 | -0.080 | 34.784 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1061 | GLY | 0 | 0.000 | 0.025 | 39.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1062 | GLU | -1 | -0.900 | -0.949 | 38.529 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1063 | TYR | 0 | -0.004 | 0.002 | 33.006 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1064 | PRO | 0 | -0.014 | -0.009 | 37.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1065 | ASP | -1 | -0.837 | -0.931 | 35.805 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1066 | VAL | 0 | -0.031 | -0.013 | 33.907 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1067 | VAL | 0 | -0.008 | -0.008 | 32.292 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1068 | ALA | 0 | 0.030 | 0.026 | 30.932 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1069 | TYR | 0 | 0.023 | -0.003 | 29.755 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1070 | LEU | 0 | -0.061 | -0.010 | 26.493 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1071 | LEU | 0 | 0.003 | -0.001 | 26.186 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1072 | GLU | -1 | -0.839 | -0.895 | 25.208 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1073 | ILE | 0 | -0.026 | -0.028 | 23.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1074 | GLY | 0 | 0.004 | 0.012 | 21.812 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1075 | LEU | 0 | 0.033 | 0.024 | 20.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1076 | VAL | 0 | 0.018 | 0.015 | 19.775 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1077 | LYS | 1 | 0.760 | 0.865 | 15.869 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1078 | SER | 0 | -0.064 | -0.032 | 15.880 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1079 | TYR | 0 | 0.000 | -0.032 | 14.590 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1080 | LEU | 0 | 0.015 | -0.004 | 14.308 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1081 | ASP | -1 | -0.794 | -0.875 | 12.160 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1082 | LYS | 1 | 0.819 | 0.900 | 10.084 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1083 | VAL | 0 | -0.017 | 0.007 | 9.689 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1084 | PHE | 0 | -0.081 | -0.048 | 5.256 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1085 | VAL | 0 | 0.011 | 0.003 | 10.426 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1086 | GLN | 0 | -0.056 | -0.037 | 13.407 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1087 | ARG | 1 | 0.758 | 0.854 | 14.877 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1088 | VAL | 0 | 0.025 | 0.026 | 18.588 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1089 | GLU | -1 | -0.818 | -0.895 | 21.404 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1090 | ARG | 1 | 0.868 | 0.946 | 24.795 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1091 | LYS | 1 | 0.874 | 0.910 | 28.195 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1092 | ASP | -1 | -0.841 | -0.907 | 30.839 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1093 | ASN | 0 | -0.025 | -0.022 | 33.496 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1094 | LYS | 1 | 0.912 | 0.950 | 30.183 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1095 | ILE | 0 | 0.026 | 0.026 | 24.819 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1096 | THR | 0 | -0.005 | -0.003 | 24.020 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1097 | ILE | 0 | -0.022 | 0.007 | 18.346 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1098 | GLN | 0 | 0.002 | 0.000 | 18.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1099 | PHE | 0 | 0.067 | 0.029 | 13.443 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1100 | GLU | -1 | -0.741 | -0.836 | 8.605 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1101 | LYS | 1 | 0.971 | 0.972 | 11.892 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1102 | VAL | 0 | 0.008 | 0.009 | 5.617 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1103 | THR | 0 | 0.030 | 0.022 | 8.915 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1104 | GLN | 0 | -0.020 | -0.006 | 10.901 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1105 | ARG | 1 | 0.865 | 0.930 | 7.822 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1106 | LEU | 0 | -0.017 | 0.003 | 7.182 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1107 | PHE | 0 | -0.020 | -0.011 | 11.110 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1108 | LEU | 0 | 0.006 | 0.014 | 14.594 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1109 | ALA | 0 | 0.064 | 0.019 | 18.003 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1110 | GLN | 0 | 0.001 | -0.012 | 20.955 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1111 | ASP | -1 | -0.816 | -0.912 | 16.752 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1112 | TYR | 0 | 0.063 | 0.022 | 15.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1113 | PHE | 0 | 0.014 | 0.010 | 20.336 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1114 | LYS | 1 | 0.952 | 0.986 | 22.422 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1115 | ALA | 0 | 0.054 | 0.040 | 20.367 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1116 | LEU | 0 | 0.005 | -0.007 | 22.492 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1117 | SER | 0 | -0.114 | -0.075 | 25.030 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1118 | VAL | 0 | -0.051 | -0.016 | 25.070 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1119 | THR | 0 | -0.056 | -0.002 | 25.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1120 | ASN | 0 | -0.003 | -0.018 | 28.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1121 | LEU | 0 | -0.055 | -0.015 | 27.756 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1122 | LYS | 1 | 0.888 | 0.946 | 29.997 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1123 | ALA | 0 | -0.008 | -0.020 | 26.429 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1124 | GLY | 0 | -0.004 | 0.003 | 27.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1125 | ILE | 0 | -0.026 | -0.010 | 22.344 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1126 | ALA | 0 | -0.019 | -0.003 | 24.377 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1127 | GLU | -1 | -0.852 | -0.942 | 22.453 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1128 | ASN | 0 | -0.080 | -0.042 | 23.023 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1129 | LYS | 1 | 0.935 | 0.954 | 22.280 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1130 | GLY | 0 | -0.035 | -0.016 | 21.367 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1131 | LEU | 0 | -0.001 | 0.004 | 15.389 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1132 | MET | 0 | 0.010 | 0.023 | 17.192 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 1133 | GLU | -1 | -0.872 | -0.919 | 19.045 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1134 | LEU | 0 | -0.007 | 0.001 | 19.976 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1135 | VAL | 0 | 0.017 | 0.007 | 23.062 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1136 | PHE | 0 | 0.026 | -0.002 | 23.128 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1137 | ASP | -1 | -0.851 | -0.905 | 28.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 1138 | VAL | 0 | 0.001 | -0.009 | 29.661 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 1139 | GLN | 0 | -0.023 | -0.027 | 32.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 1140 | ASN | 0 | -0.074 | -0.042 | 36.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 1141 | LYS | 1 | 0.802 | 0.912 | 32.930 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 1142 | LYS | 1 | 0.978 | 0.986 | 35.247 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 1143 | ASP | -1 | -0.779 | -0.898 | 31.998 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 1144 | TYR | 0 | 0.048 | 0.011 | 30.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 1145 | GLU | -1 | -0.777 | -0.867 | 30.960 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 1146 | ILE | 0 | -0.023 | -0.010 | 27.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 1147 | LEU | 0 | -0.017 | -0.017 | 26.557 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 1148 | GLU | -1 | -0.869 | -0.915 | 26.072 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 1149 | GLY | 0 | 0.019 | 0.007 | 26.596 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1150 | LEU | 0 | -0.031 | -0.017 | 22.396 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 1151 | LEU | 0 | -0.001 | 0.010 | 21.970 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 1152 | ILE | 0 | 0.020 | 0.012 | 21.963 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 1153 | PHE | 0 | -0.025 | -0.025 | 18.462 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 1154 | GLY | 0 | 0.008 | -0.010 | 18.253 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 1155 | GLU | -1 | -0.889 | -0.924 | 17.700 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 1156 | SER | 0 | -0.006 | 0.002 | 19.190 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 1157 | LEU | 0 | -0.018 | -0.022 | 15.177 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 1158 | LEU | 0 | -0.026 | -0.032 | 12.524 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 1159 | GLU | -1 | -0.928 | -0.944 | 14.734 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1160 | ILE | 0 | -0.037 | -0.015 | 15.974 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 1161 | LYS | 1 | 0.827 | 0.910 | 8.320 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 1162 | GLU | -1 | -0.856 | -0.928 | 11.658 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 1163 | SER | 0 | -0.094 | -0.040 | 13.428 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 1164 | LYS | 1 | 0.758 | 0.889 | 12.489 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 1165 | GLU | -1 | -0.968 | -0.973 | 10.493 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |