![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P5N2Z
Calculation Name: 3FQ4-A-Xray28
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3FQ4
Chain ID: A
UniProt ID: P16144
Base Structure: X-ray
Registration Date: 2018-07-26
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | Apo structure with with a 3 angstrom solvent shell. |
Procedure | Auto-FMO protocol ver. 1.20180227 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 252 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1218839.86058 |
---|---|
FMO2-HF: Nuclear repulsion | 1165039.437061 |
FMO2-HF: Total energy | -53800.423519 |
FMO2-MP2: Total energy | -53956.352683 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002060/ligand_interaction/ligand_F002060.png)
Ligand Interaction
![ligand interaction](./Kdata/F002060/ligand_interaction/ligand_interaction_F002060.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:987:ACE)
Summations of interaction energy for
fragment #1(A:987:ACE)
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. |
7.371 | 1.131 | 10.156 | -2.412 | -1.505 | -0.013 |
Interaction energy analysis for fragmet #1(A:987:ACE)
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 | 989 | ARG | 1 | 0.928 | 0.969 | 3.777 | 2.068 | 2.625 | -0.013 | -0.144 | -0.400 | 0.000 |
4 | A | 990 | ASP | -1 | -0.734 | -0.833 | 7.266 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 991 | VAL | 0 | -0.005 | 0.006 | 6.110 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 992 | VAL | 0 | 0.001 | -0.001 | 9.338 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 993 | SER | 0 | -0.035 | -0.015 | 12.465 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 994 | PHE | 0 | 0.021 | 0.009 | 14.323 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 995 | GLU | -1 | -0.899 | -0.933 | 16.506 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 996 | GLN | 0 | 0.005 | 0.004 | 17.992 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 997 | PRO | 0 | 0.033 | 0.022 | 18.959 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 998 | GLU | -1 | -0.880 | -0.908 | 20.721 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 999 | PHE | 0 | 0.029 | 0.024 | 21.636 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 1000 | SER | 0 | -0.023 | -0.023 | 26.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 1001 | VAL | 0 | 0.014 | 0.018 | 30.407 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 1002 | SER | 0 | -0.010 | -0.007 | 32.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 1003 | ARG | 1 | 0.839 | 0.940 | 36.670 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 1004 | GLY | 0 | 0.030 | 0.027 | 38.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 1005 | ASP | -1 | -0.818 | -0.867 | 35.338 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 1006 | GLN | 0 | 0.003 | 0.014 | 37.489 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 1007 | VAL | 0 | -0.028 | -0.013 | 32.104 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 1008 | ALA | 0 | -0.007 | 0.021 | 29.574 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 1009 | ARG | 1 | 0.875 | 0.931 | 28.663 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 1010 | ILE | 0 | 0.005 | 0.008 | 22.867 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 1011 | PRO | 0 | 0.041 | 0.044 | 21.197 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 1012 | VAL | 0 | -0.029 | -0.019 | 17.450 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 1013 | ILE | 0 | 0.046 | 0.026 | 13.953 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 1014 | ARG | 1 | 0.787 | 0.871 | 12.874 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 1015 | ARG | 1 | 0.934 | 0.966 | 7.675 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 1016 | VAL | 0 | -0.044 | -0.033 | 6.669 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 1017 | LEU | 0 | 0.013 | 0.020 | 9.657 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 1018 | ASP | -1 | -0.895 | -0.940 | 11.059 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 1019 | GLY | 0 | -0.015 | 0.007 | 12.647 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 1020 | GLY | 0 | 0.018 | 0.022 | 15.645 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 1021 | LYS | 1 | 0.866 | 0.935 | 17.002 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 1022 | SER | 0 | -0.002 | -0.017 | 14.194 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 1023 | GLN | 0 | 0.005 | 0.029 | 16.556 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 1024 | VAL | 0 | -0.009 | 0.014 | 15.245 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 1025 | SER | 0 | 0.021 | 0.014 | 18.073 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 1026 | TYR | 0 | -0.036 | -0.033 | 19.993 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 1027 | ARG | 1 | 0.905 | 0.964 | 22.500 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 1028 | THR | 0 | 0.020 | 0.011 | 24.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 1029 | GLN | 0 | -0.046 | -0.025 | 26.427 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 1030 | ASP | -1 | -0.803 | -0.875 | 28.658 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 1031 | GLY | 0 | 0.025 | 0.017 | 30.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 1032 | THR | 0 | -0.013 | 0.004 | 31.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 1033 | ALA | 0 | -0.003 | 0.007 | 33.385 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 1034 | GLN | 0 | 0.047 | 0.004 | 34.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 1035 | GLY | 0 | 0.074 | 0.031 | 35.259 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 1036 | ASN | 0 | -0.002 | -0.001 | 36.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 1037 | ARG | 1 | 0.870 | 0.956 | 38.934 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 1038 | ASP | -1 | -0.692 | -0.856 | 36.626 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 1039 | TYR | 0 | 0.004 | -0.001 | 31.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 1040 | ILE | 0 | 0.019 | 0.025 | 35.125 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 1041 | PRO | 0 | -0.009 | 0.005 | 32.130 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 1042 | VAL | 0 | -0.007 | 0.001 | 28.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 1043 | GLU | -1 | -0.799 | -0.873 | 27.053 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 1044 | GLY | 0 | 0.061 | 0.051 | 25.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 1045 | GLU | -1 | -0.767 | -0.796 | 22.987 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 1046 | LEU | 0 | -0.027 | -0.008 | 19.570 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 1047 | LEU | 0 | -0.047 | -0.026 | 20.075 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 1048 | PHE | 0 | -0.005 | 0.000 | 17.672 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 1049 | GLN | 0 | 0.034 | -0.003 | 19.506 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 1050 | PRO | 0 | 0.017 | 0.024 | 19.033 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 1051 | GLY | 0 | 0.030 | 0.012 | 18.461 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 1052 | GLU | -1 | -0.764 | -0.834 | 19.634 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 1053 | ALA | 0 | 0.007 | -0.009 | 16.831 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 1054 | TRP | 0 | -0.019 | -0.010 | 17.291 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 1055 | LYS | 1 | 0.762 | 0.876 | 19.617 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 1056 | GLU | -1 | -0.749 | -0.866 | 22.229 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1057 | LEU | 0 | -0.032 | 0.018 | 22.883 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1058 | GLN | 0 | 0.021 | 0.053 | 26.062 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1059 | VAL | 0 | -0.005 | 0.062 | 28.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1060 | LYS | 1 | 0.964 | 0.978 | 31.093 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1061 | LEU | 0 | -0.055 | -0.027 | 32.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1062 | LEU | 0 | 0.005 | 0.006 | 36.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1063 | GLU | -1 | -0.867 | -0.904 | 39.926 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1064 | LEU | 0 | -0.070 | -0.036 | 41.361 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1065 | NME | 0 | 0.026 | 0.022 | 44.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1073 | ACE | 0 | 0.030 | -0.014 | 42.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1074 | ARG | 1 | 0.938 | 0.960 | 42.813 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1075 | GLN | 0 | -0.054 | -0.006 | 40.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1076 | VAL | 0 | 0.011 | 0.008 | 34.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1077 | ARG | 1 | 0.752 | 0.872 | 35.583 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1078 | ARG | 1 | 0.880 | 0.932 | 29.418 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1079 | PHE | 0 | -0.019 | 0.007 | 28.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1080 | HIS | 0 | 0.007 | 0.006 | 24.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1081 | VAL | 0 | 0.015 | 0.009 | 23.188 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1082 | GLN | 0 | -0.005 | -0.008 | 20.578 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1083 | LEU | 0 | 0.018 | 0.014 | 15.858 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1084 | SER | 0 | -0.010 | -0.020 | 17.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1085 | ASN | 0 | 0.007 | 0.006 | 17.419 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1086 | PRO | 0 | 0.006 | 0.011 | 12.671 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1087 | LYS | 1 | 0.916 | 0.965 | 15.188 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1088 | PHE | 0 | -0.011 | -0.025 | 15.699 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1089 | GLY | 0 | 0.074 | 0.050 | 12.221 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1090 | ALA | 0 | -0.005 | 0.019 | 10.602 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1091 | HIS | 1 | 0.869 | 0.944 | 7.742 | 1.376 | 1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1092 | LEU | 0 | 0.028 | 0.027 | 9.741 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1093 | GLY | 0 | 0.002 | -0.009 | 9.245 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1094 | GLN | 0 | -0.056 | -0.016 | 10.147 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1095 | PRO | 0 | 0.006 | 0.016 | 12.388 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1096 | HIS | 0 | 0.066 | 0.008 | 13.078 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1097 | SER | 0 | -0.032 | -0.012 | 15.841 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1098 | THR | 0 | 0.003 | -0.013 | 19.349 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1099 | THR | 0 | -0.006 | -0.002 | 21.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 1100 | ILE | 0 | 0.008 | 0.017 | 25.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1101 | ILE | 0 | -0.039 | -0.031 | 28.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1102 | ILE | 0 | 0.020 | 0.016 | 31.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1103 | ARG | 1 | 0.885 | 0.931 | 32.019 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1104 | ASP | -1 | -0.823 | -0.928 | 37.106 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1105 | PRO | 0 | -0.001 | 0.000 | 40.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1106 | NME | 0 | -0.001 | 0.013 | 42.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1 | HOH | 0 | 0.027 | 0.010 | 33.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 2 | HOH | 0 | 0.049 | 0.026 | 31.628 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 3 | HOH | 0 | 0.027 | 0.019 | 11.189 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 5 | HOH | 0 | -0.022 | -0.017 | 21.922 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 6 | HOH | 0 | 0.013 | 0.007 | 31.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 7 | HOH | 0 | -0.016 | -0.018 | 13.997 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 8 | HOH | 0 | 0.024 | 0.026 | 21.756 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 9 | HOH | 0 | 0.004 | -0.003 | 23.349 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 10 | HOH | 0 | 0.027 | 0.012 | 15.991 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 11 | HOH | 0 | 0.018 | 0.029 | 36.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 12 | HOH | 0 | 0.035 | 0.006 | 30.585 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 14 | HOH | 0 | -0.001 | 0.013 | 13.076 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 15 | HOH | 0 | 0.035 | 0.023 | 9.813 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 16 | HOH | 0 | -0.013 | -0.011 | 13.373 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 17 | HOH | 0 | -0.001 | 0.002 | 37.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 18 | HOH | 0 | -0.015 | -0.007 | 30.911 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 20 | HOH | 0 | 0.010 | 0.003 | 28.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 21 | HOH | 0 | -0.019 | -0.031 | 28.542 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 22 | HOH | 0 | -0.060 | -0.054 | 27.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 23 | HOH | 0 | -0.014 | -0.010 | 19.313 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 24 | HOH | 0 | 0.037 | 0.023 | 12.070 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 25 | HOH | 0 | -0.061 | -0.047 | 14.967 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 26 | HOH | 0 | 0.013 | -0.002 | 27.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 27 | HOH | 0 | 0.009 | 0.001 | 16.200 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 28 | HOH | 0 | 0.033 | 0.021 | 13.283 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 29 | HOH | 0 | -0.006 | -0.004 | 22.825 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 31 | HOH | 0 | -0.030 | -0.017 | 40.120 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 32 | HOH | 0 | 0.007 | -0.004 | 29.936 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 33 | HOH | 0 | 0.002 | 0.007 | 29.488 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 34 | HOH | 0 | 0.021 | 0.010 | 34.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 35 | HOH | 0 | 0.036 | 0.022 | 21.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 36 | HOH | 0 | 0.036 | 0.019 | 9.664 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 37 | HOH | 0 | -0.047 | -0.043 | 22.619 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 38 | HOH | 0 | 0.070 | 0.065 | 34.667 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 40 | HOH | 0 | 0.039 | 0.028 | 40.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 41 | HOH | 0 | -0.017 | 0.008 | 24.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 42 | HOH | 0 | -0.022 | -0.023 | 37.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 43 | HOH | 0 | -0.030 | -0.021 | 33.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 44 | HOH | 0 | -0.008 | -0.007 | 8.925 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 45 | HOH | 0 | 0.031 | 0.001 | 13.565 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 46 | HOH | 0 | -0.010 | -0.016 | 39.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 47 | HOH | 0 | -0.028 | -0.026 | 34.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 48 | HOH | 0 | -0.023 | -0.014 | 27.491 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 49 | HOH | 0 | 0.063 | 0.045 | 24.246 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 50 | HOH | 0 | -0.008 | -0.019 | 34.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 51 | HOH | 0 | -0.032 | -0.029 | 33.238 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 52 | HOH | 0 | -0.060 | -0.049 | 31.442 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 53 | HOH | 0 | -0.029 | -0.026 | 17.076 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 55 | HOH | 0 | -0.011 | -0.015 | 41.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 56 | HOH | 0 | -0.021 | -0.021 | 21.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 57 | HOH | 0 | -0.052 | -0.032 | 42.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 58 | HOH | 0 | -0.012 | -0.011 | 14.225 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 59 | HOH | 0 | -0.045 | -0.036 | 15.328 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 60 | HOH | 0 | 0.019 | 0.010 | 17.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 61 | HOH | 0 | 0.051 | 0.039 | 25.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 62 | HOH | 0 | 0.014 | 0.009 | 28.212 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 64 | HOH | 0 | 0.030 | 0.019 | 22.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 65 | HOH | 0 | -0.001 | 0.004 | 37.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 66 | HOH | 0 | -0.053 | -0.085 | 32.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 68 | HOH | 0 | -0.016 | -0.027 | 17.746 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 69 | HOH | 0 | 0.026 | 0.020 | 19.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 70 | HOH | 0 | -0.013 | -0.006 | 18.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 73 | HOH | 0 | -0.027 | -0.017 | 37.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 74 | HOH | 0 | -0.008 | -0.008 | 13.550 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 76 | HOH | 0 | -0.050 | -0.042 | 10.585 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 80 | HOH | 0 | 0.019 | 0.014 | 27.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 81 | HOH | 0 | 0.000 | 0.015 | 30.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 82 | HOH | 0 | -0.018 | -0.020 | 14.564 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 83 | HOH | 0 | -0.032 | -0.019 | 11.330 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 84 | HOH | 0 | -0.030 | -0.034 | 27.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 85 | HOH | 0 | 0.006 | -0.006 | 33.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 86 | HOH | 0 | 0.041 | 0.028 | 34.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 87 | HOH | 0 | -0.051 | -0.062 | 37.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 88 | HOH | 0 | 0.038 | 0.026 | 40.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 90 | HOH | 0 | 0.009 | 0.010 | 8.425 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 91 | HOH | 0 | -0.019 | -0.015 | 29.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 92 | HOH | 0 | 0.048 | 0.081 | 38.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 93 | HOH | 0 | 0.007 | 0.000 | 24.164 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 94 | HOH | 0 | -0.004 | -0.007 | 11.645 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 95 | HOH | 0 | -0.024 | -0.013 | 43.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 96 | HOH | 0 | -0.003 | -0.030 | 23.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 97 | HOH | 0 | -0.030 | -0.035 | 25.425 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 99 | HOH | 0 | 0.012 | 0.012 | 31.308 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 101 | HOH | 0 | 0.023 | 0.010 | 16.382 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 102 | HOH | 0 | -0.019 | -0.011 | 23.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 105 | HOH | 0 | -0.028 | -0.017 | 42.208 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 106 | HOH | 0 | 0.056 | 0.047 | 26.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 108 | HOH | 0 | -0.026 | -0.053 | 33.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 110 | HOH | 0 | 0.000 | -0.002 | 20.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 111 | HOH | 0 | -0.014 | -0.016 | 23.167 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 114 | HOH | 0 | -0.052 | -0.052 | 6.175 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 117 | HOH | 0 | 0.008 | 0.001 | 19.505 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 118 | HOH | 0 | 0.040 | 0.019 | 43.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 120 | HOH | 0 | 0.020 | 0.020 | 25.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 121 | HOH | 0 | -0.031 | -0.030 | 39.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 123 | HOH | 0 | -0.006 | -0.055 | 23.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 125 | HOH | 0 | -0.028 | -0.013 | 29.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 126 | HOH | 0 | -0.028 | -0.012 | 13.093 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 128 | HOH | 0 | -0.041 | -0.053 | 39.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 130 | HOH | 0 | 0.011 | 0.020 | 26.007 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 131 | HOH | 0 | -0.015 | 0.018 | 44.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 134 | HOH | 0 | 0.011 | -0.022 | 33.167 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 141 | HOH | 0 | 0.035 | 0.015 | 43.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 142 | HOH | 0 | -0.007 | -0.041 | 24.510 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 144 | HOH | 0 | -0.036 | -0.035 | 26.595 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 145 | HOH | 0 | 0.044 | 0.043 | 23.405 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 146 | HOH | 0 | 0.033 | 0.033 | 4.352 | -0.174 | -0.160 | 0.000 | -0.004 | -0.010 | 0.000 |
221 | A | 147 | HOH | 0 | 0.002 | 0.000 | 17.850 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 149 | HOH | 0 | -0.025 | -0.020 | 3.706 | 0.099 | 0.188 | 0.002 | -0.043 | -0.049 | 0.000 |
223 | A | 150 | HOH | 0 | -0.061 | -0.043 | 31.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 151 | HOH | 0 | -0.025 | -0.019 | 21.194 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 152 | HOH | 0 | 0.013 | 0.030 | 2.455 | 5.272 | -1.628 | 10.167 | -2.221 | -1.046 | -0.013 |
226 | A | 153 | HOH | 0 | 0.037 | 0.019 | 7.014 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 154 | HOH | 0 | -0.038 | -0.055 | 44.213 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 155 | HOH | 0 | -0.031 | -0.025 | 38.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 156 | HOH | 0 | -0.053 | -0.071 | 37.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 157 | HOH | 0 | -0.024 | -0.032 | 34.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 165 | HOH | 0 | 0.008 | 0.005 | 23.114 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 174 | HOH | 0 | -0.044 | -0.040 | 23.890 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 221 | HOH | 0 | -0.016 | -0.033 | 25.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 235 | HOH | 0 | -0.039 | -0.036 | 27.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 267 | HOH | 0 | -0.019 | -0.011 | 23.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 285 | HOH | 0 | -0.051 | -0.035 | 29.405 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 296 | HOH | 0 | -0.046 | -0.038 | 19.426 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 307 | HOH | 0 | -0.061 | -0.053 | 24.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 4 | HOH | 0 | 0.037 | 0.029 | 27.609 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 13 | HOH | 0 | 0.021 | 0.002 | 24.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 19 | HOH | 0 | -0.027 | -0.012 | 27.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 54 | HOH | 0 | 0.005 | 0.000 | 25.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 63 | HOH | 0 | -0.018 | -0.013 | 24.240 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 67 | HOH | 0 | -0.007 | -0.018 | 22.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 100 | HOH | 0 | 0.023 | 0.032 | 35.257 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 180 | HOH | 0 | 0.056 | 0.042 | 24.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 186 | HOH | 0 | -0.019 | -0.022 | 24.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 202 | HOH | 0 | -0.006 | 0.004 | 22.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 205 | HOH | 0 | 0.004 | -0.003 | 29.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 258 | HOH | 0 | -0.037 | -0.039 | 34.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 273 | HOH | 0 | 0.018 | 0.004 | 24.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 290 | HOH | 0 | -0.009 | -0.009 | 26.003 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |