![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XQN8Y
Calculation Name: 1VMG-A-Xray27
Preferred Name:
Target Type:
Ligand Name: lithium ion
ligand 3-letter code: LI
PDB ID: 1VMG
Chain ID: A
UniProt ID: Q97U11
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 | 153 |
LigandCharge | UNL=-2,LI+=1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -686179.713515 |
---|---|
FMO2-HF: Nuclear repulsion | 646570.656151 |
FMO2-HF: Total energy | -39609.057364 |
FMO2-MP2: Total energy | -39721.991662 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002023/ligand_interaction/ligand_F002023.png)
Ligand Interaction
![ligand interaction](./Kdata/F002023/ligand_interaction/ligand_interaction_F002023.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:0:ACE)
Summations of interaction energy for
fragment #1(A:0: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. |
0.524 | 1.735 | -0.014 | -0.538 | -0.659 | -0.002 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | ASP | -1 | -0.821 | -0.875 | 3.821 | -0.500 | 0.711 | -0.014 | -0.538 | -0.659 | -0.002 |
4 | A | 3 | LEU | 0 | -0.028 | -0.008 | 5.621 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | GLU | -1 | -0.864 | -0.938 | 6.692 | 0.977 | 0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | 0.023 | 0.000 | 8.803 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LYS | 1 | 0.935 | 0.970 | 9.412 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | GLU | -1 | -0.850 | -0.909 | 6.960 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | LEU | 0 | -0.020 | 0.000 | 10.113 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLN | 0 | 0.017 | -0.003 | 12.351 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | -0.004 | -0.011 | 11.949 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | LYS | 1 | 0.976 | 0.986 | 7.577 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | MET | 0 | -0.005 | 0.008 | 13.853 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LYS | 1 | 0.855 | 0.925 | 16.918 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | GLU | -1 | -0.963 | -0.990 | 15.020 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | MET | 0 | -0.064 | -0.018 | 15.530 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | TYR | 0 | 0.035 | 0.022 | 19.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | PHE | 0 | 0.025 | 0.026 | 21.808 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | GLU | -1 | -0.920 | -0.924 | 23.607 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | LYS | 1 | 0.866 | 0.927 | 23.742 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ASP | -1 | -0.679 | -0.811 | 24.335 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | SER | 0 | -0.024 | -0.025 | 26.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | GLN | 0 | -0.128 | -0.062 | 29.229 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ARG | 1 | 0.815 | 0.918 | 27.570 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | GLY | 0 | 0.057 | 0.049 | 31.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ILE | 0 | 0.059 | 0.023 | 29.648 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | TYR | 0 | -0.003 | -0.005 | 31.925 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | ALA | 0 | 0.014 | 0.014 | 33.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | THR | 0 | 0.039 | 0.009 | 27.300 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | PHE | 0 | -0.022 | -0.006 | 29.575 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | THR | 0 | -0.048 | -0.038 | 31.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | TRP | 0 | 0.013 | 0.024 | 28.821 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | LEU | 0 | 0.016 | 0.018 | 26.061 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | VAL | 0 | -0.060 | -0.034 | 28.780 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLH | 0 | -0.078 | -0.072 | 30.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | GLU | -1 | -0.560 | -0.803 | 26.724 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | VAL | 0 | -0.046 | -0.017 | 28.832 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLY | 0 | -0.045 | -0.021 | 30.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | GLU | -1 | -0.730 | -0.881 | 29.626 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | LEU | 0 | 0.007 | 0.003 | 26.738 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ALA | 0 | -0.070 | -0.040 | 29.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | GLU | -1 | -0.855 | -0.884 | 33.258 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ALA | 0 | 0.046 | 0.021 | 29.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.080 | -0.056 | 29.254 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | LEU | 0 | -0.071 | -0.026 | 32.468 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | SER | 0 | -0.053 | -0.016 | 33.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ASN | 0 | -0.080 | -0.042 | 32.875 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ASN | 0 | 0.046 | 0.042 | 30.254 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | LEU | 0 | 0.021 | -0.012 | 25.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASP | -1 | -0.844 | -0.911 | 25.693 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | SER | 0 | 0.061 | 0.026 | 25.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | ILE | 0 | -0.037 | -0.009 | 25.495 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | GLN | 0 | -0.081 | -0.045 | 19.562 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLU | -1 | -0.729 | -0.840 | 21.902 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | GLU | -1 | -0.542 | -0.807 | 23.098 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | LEU | 0 | -0.089 | -0.036 | 21.863 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ALA | 0 | -0.031 | -0.010 | 18.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ASP | -1 | -0.610 | -0.849 | 20.281 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | VAL | 0 | -0.042 | -0.017 | 22.878 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | ILE | 0 | -0.041 | -0.013 | 17.550 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | ALA | 0 | 0.020 | 0.010 | 19.358 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | TRP | 0 | 0.133 | 0.055 | 20.304 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | THR | 0 | -0.076 | -0.046 | 22.315 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | VAL | 0 | -0.053 | -0.027 | 17.424 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | SER | 0 | 0.013 | -0.005 | 20.588 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ILE | 0 | -0.021 | -0.012 | 22.911 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ALA | 0 | -0.031 | -0.007 | 21.271 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ASN | 0 | -0.009 | -0.021 | 18.332 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | LEU | 0 | -0.029 | 0.004 | 22.457 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLU | -1 | -0.784 | -0.871 | 25.936 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | GLY | 0 | -0.047 | 0.007 | 24.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ILE | 0 | -0.064 | -0.028 | 22.817 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | ASP | -1 | -0.795 | -0.884 | 17.485 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | ILE | 0 | 0.039 | -0.007 | 16.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | GLU | -1 | -0.763 | -0.858 | 14.200 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLU | -1 | -0.792 | -0.883 | 17.517 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | ALA | 0 | -0.025 | -0.005 | 20.508 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | 0.001 | -0.004 | 18.482 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LYS | 1 | 0.792 | 0.895 | 15.731 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | LYS | 1 | 0.954 | 0.998 | 21.768 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | LYS | 1 | 0.879 | 0.951 | 24.959 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | TYR | 0 | -0.038 | -0.030 | 23.207 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LYS | 1 | 0.930 | 0.958 | 23.916 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | LEU | -1 | -0.799 | -0.859 | 18.977 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | LI+ | 1 | 0.008 | 0.717 | 27.034 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | UNL | -2 | -1.708 | -1.838 | 22.506 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | HOH | 0 | 0.019 | 0.020 | 17.853 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | HOH | 0 | -0.057 | -0.032 | 33.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | HOH | 0 | -0.003 | -0.019 | 20.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | HOH | 0 | 0.002 | -0.008 | 11.366 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | HOH | 0 | -0.036 | -0.031 | 23.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | HOH | 0 | -0.016 | -0.006 | 20.587 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | HOH | 0 | -0.018 | -0.016 | 23.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | HOH | 0 | -0.043 | -0.033 | 22.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | HOH | 0 | -0.047 | -0.035 | 25.510 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | HOH | 0 | -0.031 | -0.012 | 28.856 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | HOH | 0 | -0.031 | -0.015 | 30.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | HOH | 0 | 0.004 | 0.000 | 22.060 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | HOH | 0 | 0.012 | 0.006 | 15.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | HOH | 0 | 0.030 | 0.020 | 13.620 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | HOH | 0 | -0.070 | -0.047 | 28.740 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | HOH | 0 | 0.040 | 0.016 | 5.473 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | HOH | 0 | -0.019 | -0.013 | 35.054 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | HOH | 0 | -0.039 | -0.036 | 27.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | HOH | 0 | 0.045 | 0.032 | 23.792 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | HOH | 0 | -0.058 | -0.036 | 14.155 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | HOH | 0 | 0.007 | 0.003 | 26.888 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | HOH | 0 | 0.047 | -0.046 | 27.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | HOH | 0 | -0.028 | -0.023 | 20.582 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 114 | HOH | 0 | -0.044 | -0.033 | 13.879 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 115 | HOH | 0 | -0.027 | -0.023 | 21.796 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 116 | HOH | 0 | 0.037 | 0.028 | 19.773 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 117 | HOH | 0 | -0.072 | -0.049 | 22.149 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 118 | HOH | 0 | -0.023 | -0.023 | 31.915 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | HOH | 0 | 0.066 | 0.029 | 29.276 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | HOH | 0 | -0.065 | -0.055 | 28.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | HOH | 0 | -0.070 | -0.073 | 34.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | HOH | 0 | -0.041 | -0.019 | 7.724 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | HOH | 0 | -0.062 | -0.031 | 30.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | HOH | 0 | -0.002 | 0.000 | 21.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | HOH | 0 | -0.016 | -0.011 | 29.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | HOH | 0 | -0.019 | -0.016 | 25.535 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 130 | HOH | 0 | 0.017 | 0.014 | 28.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 131 | HOH | 0 | -0.050 | -0.037 | 31.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 134 | HOH | 0 | -0.010 | -0.008 | 14.364 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 135 | HOH | 0 | -0.038 | -0.027 | 31.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 136 | HOH | 0 | 0.006 | 0.013 | 27.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 137 | HOH | 0 | -0.037 | -0.022 | 15.772 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 140 | HOH | 0 | -0.045 | -0.034 | 30.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 141 | HOH | 0 | -0.044 | -0.030 | 35.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 142 | HOH | 0 | -0.027 | -0.014 | 12.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 144 | HOH | 0 | -0.041 | -0.019 | 24.533 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 145 | HOH | 0 | -0.011 | -0.010 | 32.438 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | HOH | 0 | -0.010 | 0.028 | 32.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 150 | HOH | 0 | 0.035 | 0.021 | 32.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 153 | HOH | 0 | -0.045 | -0.031 | 27.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 154 | HOH | 0 | -0.052 | -0.073 | 34.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | HOH | 0 | -0.010 | -0.016 | 9.984 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | HOH | 0 | -0.023 | -0.033 | 21.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | HOH | 0 | -0.011 | -0.006 | 17.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | HOH | 0 | -0.048 | -0.027 | 24.964 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 163 | HOH | 0 | -0.021 | -0.016 | 17.273 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 165 | HOH | 0 | -0.050 | -0.022 | 32.379 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 169 | HOH | 0 | -0.049 | -0.034 | 27.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 172 | HOH | 0 | -0.015 | -0.002 | 28.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 174 | HOH | 0 | -0.051 | -0.033 | 6.603 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 175 | HOH | 0 | -0.058 | -0.041 | 23.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 176 | HOH | 0 | -0.033 | -0.026 | 7.164 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 179 | HOH | 0 | -0.054 | -0.064 | 6.506 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 180 | HOH | 0 | 0.055 | 0.033 | 26.597 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 184 | HOH | 0 | -0.030 | -0.018 | 19.485 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 188 | HOH | 0 | -0.004 | -0.010 | 28.131 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 189 | HOH | 0 | -0.011 | -0.006 | 17.127 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |