![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XQN9Y
Calculation Name: 3EOI-A-Xray40
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EOI
Chain ID: A
UniProt ID: Q68JC9
Base Structure: X-ray
Registration Date: 2019-02-15
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 | 203 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1193276.287694 |
---|---|
FMO2-HF: Nuclear repulsion | 1139301.341611 |
FMO2-HF: Total energy | -53974.946084 |
FMO2-MP2: Total energy | -54131.463951 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002383/ligand_interaction/ligand_F002383.png)
Ligand Interaction
![ligand interaction](./Kdata/F002383/ligand_interaction/ligand_interaction_F002383.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:1:ACE)
Summations of interaction energy for
fragment #1(A:1: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. |
1.62 | 2.628 | -0.012 | -0.494 | -0.502 | -0.001 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | SER | 0 | 0.011 | 0.021 | 3.857 | 0.769 | 1.777 | -0.012 | -0.494 | -0.502 | -0.001 |
4 | A | 4 | ARG | 1 | 0.969 | 0.957 | 6.881 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | THR | 0 | -0.033 | -0.004 | 9.933 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | 0.047 | 0.037 | 12.479 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | HIS | 0 | 0.040 | 0.100 | 11.779 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | -0.004 | -0.004 | 16.879 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLN | 0 | 0.029 | 0.012 | 18.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | GLN | 0 | 0.067 | 0.042 | 21.910 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | THR | 0 | 0.091 | 0.046 | 25.408 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ALA | 0 | 0.016 | 0.037 | 24.674 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | GLU | -1 | -0.784 | -0.838 | 22.373 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ILE | 0 | -0.011 | -0.008 | 26.697 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | THR | 0 | 0.010 | 0.002 | 29.919 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLN | 0 | -0.002 | 0.003 | 28.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLN | 0 | -0.007 | -0.013 | 30.290 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ALA | 0 | 0.007 | 0.003 | 31.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ALA | 0 | 0.058 | 0.041 | 33.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | ASP | -1 | -0.739 | -0.855 | 31.475 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | PHE | 0 | -0.031 | -0.018 | 34.992 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ILE | 0 | -0.010 | -0.004 | 37.293 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ARG | 1 | 0.882 | 0.940 | 33.576 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | TYR | 0 | -0.019 | -0.040 | 35.394 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | MET | 0 | -0.022 | 0.001 | 40.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASN | 0 | 0.016 | -0.005 | 42.849 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | 0.033 | 0.031 | 42.845 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ILE | 0 | -0.018 | -0.018 | 42.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ASN | 0 | 0.025 | 0.011 | 45.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASP | -1 | -0.862 | -0.931 | 48.060 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | -0.048 | -0.037 | 48.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.005 | -0.037 | 49.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TYR | 0 | -0.030 | 0.009 | 51.944 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLN | 0 | -0.015 | -0.006 | 51.538 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | HIS | 1 | 0.830 | 0.941 | 52.781 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PRO | 0 | 0.080 | 0.043 | 54.856 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | GLU | -1 | -0.845 | -0.930 | 56.429 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ARG | 1 | 0.778 | 0.896 | 48.345 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ARG | 1 | 0.771 | 0.863 | 52.115 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ALA | 0 | 0.009 | 0.005 | 53.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | -0.002 | 0.010 | 52.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | GLY | 0 | -0.033 | 0.003 | 50.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.016 | 0.014 | 46.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLN | 0 | -0.013 | -0.039 | 41.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LEU | 0 | -0.005 | 0.007 | 44.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | THR | 0 | -0.012 | -0.024 | 43.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.033 | -0.003 | 38.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | -0.022 | -0.011 | 41.165 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLN | 0 | 0.018 | 0.036 | 44.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | -0.002 | 0.000 | 41.203 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.044 | 0.040 | 42.452 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.038 | -0.007 | 37.752 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | 0.016 | 0.017 | 34.046 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ALA | 0 | 0.039 | 0.021 | 33.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | THR | 0 | 0.055 | 0.050 | 32.147 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LYS | 1 | 0.906 | 0.945 | 27.233 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | ASN | 0 | -0.019 | -0.025 | 29.465 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | VAL | 0 | 0.065 | 0.059 | 31.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | SER | 0 | -0.030 | -0.010 | 35.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | HIS | 0 | 0.052 | 0.012 | 37.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LEU | 0 | 0.009 | 0.020 | 41.474 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ILE | 0 | 0.007 | 0.036 | 44.473 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | 0.005 | 0.006 | 48.196 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLN | 0 | -0.015 | -0.005 | 50.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLN | 0 | -0.013 | -0.017 | 53.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ARG | 1 | 0.942 | 0.976 | 50.964 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | VAL | 0 | 0.016 | 0.005 | 45.899 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | -0.030 | -0.009 | 44.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | 0.018 | 0.001 | 40.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | TRP | 0 | 0.000 | -0.021 | 36.958 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | ALA | 0 | 0.011 | 0.003 | 33.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LYS | 1 | 0.945 | 0.983 | 26.807 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.820 | -0.867 | 32.857 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.904 | 0.954 | 27.021 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | PRO | 0 | 0.082 | 0.042 | 30.103 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLY | 0 | 0.074 | 0.029 | 32.193 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.013 | 0.008 | 32.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | MET | 0 | 0.023 | 0.006 | 34.811 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | 0.055 | 0.033 | 37.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | ALA | 0 | 0.053 | 0.035 | 34.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | LEU | 0 | -0.035 | -0.010 | 36.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.020 | -0.005 | 39.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLU | -1 | -0.796 | -0.875 | 37.497 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLN | 0 | -0.067 | -0.035 | 34.585 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.011 | 0.001 | 40.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | GLY | 0 | 0.044 | 0.042 | 43.719 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ASP | -1 | -0.845 | -0.880 | 44.791 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | SER | 0 | -0.056 | -0.026 | 46.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ALA | 0 | 0.016 | 0.012 | 44.081 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | 0.025 | 0.016 | 46.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LEU | 0 | -0.014 | 0.002 | 41.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | 0.039 | 0.025 | 44.051 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ARG | 1 | 0.901 | 0.936 | 40.666 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | VAL | 0 | -0.002 | 0.011 | 41.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | GLU | -1 | -0.863 | -0.935 | 40.425 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | ASN | 0 | -0.060 | -0.035 | 41.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | GLY | 0 | 0.048 | 0.026 | 42.736 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ARG | 1 | 0.815 | 0.902 | 44.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LEU | 0 | 0.027 | 0.020 | 45.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LEU | 0 | -0.024 | -0.011 | 44.259 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ASP | -1 | -0.696 | -0.863 | 46.295 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | THR | 0 | -0.024 | -0.031 | 44.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | HIS | 0 | -0.044 | -0.012 | 45.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLY | 0 | -0.047 | -0.021 | 46.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.874 | 0.946 | 47.196 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ARG | 1 | 0.934 | 0.964 | 50.023 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ILE | 0 | 0.062 | 0.036 | 49.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | SER | 0 | -0.066 | -0.044 | 51.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ILE | 0 | 0.004 | 0.014 | 50.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | THR | 0 | -0.021 | -0.010 | 51.084 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LEU | 0 | 0.023 | 0.012 | 44.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PRO | 0 | 0.011 | 0.021 | 45.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | 0.052 | 0.030 | 45.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | -0.021 | -0.004 | 41.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ILE | 0 | -0.012 | 0.014 | 40.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PRO | 0 | 0.041 | 0.045 | 36.388 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ASP | -1 | -0.693 | -0.817 | 38.115 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLN | 0 | -0.046 | -0.020 | 34.078 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | VAL | 0 | -0.029 | 0.004 | 35.351 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ILE | 0 | 0.012 | 0.012 | 36.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | -0.052 | -0.042 | 39.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | TRP | 0 | 0.018 | 0.010 | 41.964 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | MET | 0 | -0.054 | -0.038 | 44.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | ASN | -1 | -0.757 | -0.849 | 47.687 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 127 | HOH | 0 | -0.024 | -0.022 | 49.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 129 | HOH | 0 | -0.016 | 0.001 | 45.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 132 | HOH | 0 | -0.036 | -0.024 | 51.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 133 | HOH | 0 | -0.037 | -0.022 | 46.579 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 139 | HOH | 0 | -0.018 | -0.009 | 35.774 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 141 | HOH | 0 | -0.006 | -0.010 | 37.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 143 | HOH | 0 | 0.006 | 0.015 | 38.079 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 145 | HOH | 0 | 0.013 | 0.003 | 46.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 152 | HOH | 0 | -0.029 | -0.016 | 34.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 153 | HOH | 0 | 0.029 | 0.018 | 52.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 154 | HOH | 0 | -0.030 | -0.051 | 38.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 157 | HOH | 0 | 0.000 | -0.003 | 54.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 162 | HOH | 0 | 0.006 | 0.003 | 32.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 165 | HOH | 0 | -0.020 | -0.022 | 42.226 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 167 | HOH | 0 | -0.001 | -0.005 | 52.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 169 | HOH | 0 | -0.035 | -0.023 | 42.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 174 | HOH | 0 | -0.026 | -0.032 | 37.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 176 | HOH | 0 | -0.051 | -0.033 | 47.545 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 182 | HOH | 0 | -0.028 | -0.023 | 26.805 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 184 | HOH | 0 | -0.025 | -0.019 | 37.345 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 189 | HOH | 0 | 0.045 | 0.034 | 14.445 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 192 | HOH | 0 | -0.059 | -0.049 | 30.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 195 | HOH | 0 | -0.003 | 0.003 | 54.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 201 | HOH | 0 | 0.042 | 0.030 | 53.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 205 | HOH | 0 | 0.018 | 0.012 | 39.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 208 | HOH | 0 | -0.045 | -0.031 | 39.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 209 | HOH | 0 | -0.028 | -0.020 | 50.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 210 | HOH | 0 | -0.075 | -0.072 | 17.505 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 211 | HOH | 0 | 0.008 | 0.012 | 35.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 221 | HOH | 0 | -0.003 | -0.011 | 48.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 222 | HOH | 0 | 0.005 | 0.007 | 34.515 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 226 | HOH | 0 | 0.019 | 0.013 | 35.662 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 228 | HOH | 0 | -0.026 | -0.082 | 15.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 230 | HOH | 0 | -0.064 | -0.040 | 34.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 239 | HOH | 0 | 0.029 | 0.017 | 47.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 242 | HOH | 0 | 0.015 | 0.007 | 51.742 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 244 | HOH | 0 | 0.012 | 0.015 | 42.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 245 | HOH | 0 | -0.037 | -0.023 | 52.274 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 249 | HOH | 0 | 0.003 | -0.004 | 49.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 251 | HOH | 0 | -0.033 | -0.035 | 48.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 253 | HOH | 0 | 0.021 | 0.017 | 28.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 257 | HOH | 0 | 0.012 | 0.029 | 36.600 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 259 | HOH | 0 | 0.006 | -0.017 | 29.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 261 | HOH | 0 | 0.010 | 0.002 | 47.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 263 | HOH | 0 | -0.050 | -0.039 | 41.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 291 | HOH | 0 | -0.022 | -0.026 | 33.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 292 | HOH | 0 | -0.028 | -0.019 | 29.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 295 | HOH | 0 | -0.063 | -0.049 | 20.733 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 298 | HOH | 0 | -0.021 | -0.020 | 31.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 305 | HOH | 0 | -0.032 | -0.022 | 30.942 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 307 | HOH | 0 | -0.033 | -0.032 | 25.831 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 310 | HOH | 0 | -0.036 | -0.041 | 23.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 313 | HOH | 0 | 0.037 | 0.059 | 41.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 317 | HOH | 0 | -0.033 | -0.024 | 22.859 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 331 | HOH | 0 | 0.016 | 0.004 | 51.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 336 | HOH | 0 | 0.034 | 0.022 | 24.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 344 | HOH | 0 | -0.039 | -0.024 | 35.269 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 352 | HOH | 0 | 0.001 | 0.022 | 39.831 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 367 | HOH | 0 | -0.129 | -0.149 | 41.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 372 | HOH | 0 | 0.019 | 0.008 | 55.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 381 | HOH | 0 | -0.047 | -0.035 | 31.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 385 | HOH | 0 | -0.033 | -0.027 | 49.348 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 389 | HOH | 0 | -0.060 | -0.048 | 29.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 420 | HOH | 0 | -0.021 | -0.016 | 39.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 431 | HOH | 0 | -0.032 | -0.022 | 49.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 433 | HOH | 0 | -0.004 | -0.010 | 47.342 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 439 | HOH | 0 | 0.007 | -0.001 | 51.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 442 | HOH | 0 | -0.026 | -0.020 | 46.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 445 | HOH | 0 | -0.029 | -0.019 | 41.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 449 | HOH | 0 | -0.052 | -0.035 | 40.627 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 450 | HOH | 0 | -0.023 | -0.025 | 43.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 451 | HOH | 0 | 0.010 | 0.009 | 44.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 456 | HOH | 0 | -0.031 | -0.037 | 56.139 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 461 | HOH | 0 | -0.014 | -0.011 | 48.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 463 | HOH | 0 | 0.038 | 0.019 | 39.369 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 465 | HOH | 0 | 0.012 | 0.007 | 51.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 468 | HOH | 0 | -0.059 | -0.079 | 43.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 470 | HOH | 0 | -0.014 | -0.012 | 47.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 471 | HOH | 0 | -0.001 | 0.007 | 31.612 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |