![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: X6GQZ
Calculation Name: 4WSF-A-Xray40
Preferred Name:
Target Type:
Ligand Name: sulfate ion
ligand 3-letter code: SO4
PDB ID: 4WSF
Chain ID: A
UniProt ID: Q9VFS5
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 | 189 |
LigandCharge | SO4=-2 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1114882.337417 |
---|---|
FMO2-HF: Nuclear repulsion | 1064114.42875 |
FMO2-HF: Total energy | -50767.908667 |
FMO2-MP2: Total energy | -50913.865429 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002366/ligand_interaction/ligand_F002366.png)
Ligand Interaction
![ligand interaction](./Kdata/F002366/ligand_interaction/ligand_interaction_F002366.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:3:ACE)
Summations of interaction energy for
fragment #1(A:3: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. |
2.057 | 2.865 | -0.013 | -0.343 | -0.453 | 0 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | THR | 0 | -0.053 | -0.036 | 3.811 | 1.095 | 1.903 | -0.013 | -0.343 | -0.453 | 0.000 |
4 | A | 6 | ARG | 1 | 0.948 | 0.998 | 6.949 | 0.947 | 0.947 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | ARG | 1 | 0.762 | 0.845 | 8.740 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | ARG | 1 | 0.735 | 0.851 | 7.242 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | VAL | 0 | 0.029 | 0.007 | 9.820 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | LYS | 1 | 0.858 | 0.943 | 13.050 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LEU | 0 | 0.000 | 0.012 | 15.821 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | TYR | 0 | -0.006 | -0.010 | 18.479 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | ALA | 0 | 0.004 | -0.007 | 22.006 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | LEU | 0 | -0.040 | 0.011 | 25.152 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | ASN | 0 | 0.036 | 0.028 | 28.707 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | ALA | 0 | 0.027 | -0.004 | 30.797 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | GLU | -1 | -0.943 | -0.963 | 33.637 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ARG | 1 | 0.885 | 0.946 | 32.738 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | GLN | 0 | -0.030 | -0.027 | 29.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | TRP | 0 | 0.006 | -0.004 | 25.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | ASP | -1 | -0.928 | -0.970 | 24.843 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | ASP | -1 | -0.864 | -0.941 | 18.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ARG | 1 | 0.925 | 0.956 | 20.114 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | GLY | 0 | 0.018 | 0.016 | 16.524 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | THR | 0 | -0.016 | -0.014 | 10.655 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | 0.038 | 0.011 | 10.390 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | HIS | 1 | 0.795 | 0.905 | 5.467 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | VAL | 0 | -0.004 | 0.012 | 9.779 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | SER | 0 | 0.003 | -0.002 | 12.132 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | SER | 0 | -0.007 | -0.010 | 14.127 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | THR | 0 | 0.040 | 0.022 | 17.477 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | TYR | 0 | -0.032 | 0.006 | 19.630 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | VAL | 0 | 0.031 | 0.027 | 21.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | GLU | -1 | -0.794 | -0.921 | 23.866 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | ARG | 1 | 0.803 | 0.869 | 23.389 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | LEU | 0 | -0.003 | -0.005 | 24.085 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | LYS | 1 | 0.827 | 0.932 | 27.948 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | GLY | 0 | 0.051 | 0.014 | 26.991 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | ILE | 0 | -0.029 | -0.008 | 21.904 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | SER | 0 | -0.014 | 0.000 | 21.589 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | LEU | 0 | 0.026 | 0.013 | 18.619 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LEU | 0 | -0.019 | -0.009 | 15.662 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | VAL | 0 | 0.030 | 0.015 | 13.239 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | ARG | 1 | 0.848 | 0.912 | 10.451 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | ALA | 0 | -0.013 | -0.001 | 10.852 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLU | -1 | -0.830 | -0.916 | 7.576 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | SER | 0 | -0.056 | -0.015 | 9.889 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | ASP | -1 | -0.836 | -0.914 | 12.970 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | GLY | 0 | 0.004 | 0.022 | 11.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | SER | 0 | -0.068 | -0.040 | 12.258 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | LEU | 0 | -0.022 | -0.021 | 14.655 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | LEU | 0 | 0.001 | 0.021 | 15.404 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | LEU | 0 | -0.022 | -0.017 | 17.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | GLU | -1 | -0.839 | -0.915 | 18.169 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | SER | 0 | -0.039 | -0.003 | 20.740 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | LYS | 1 | 0.931 | 0.966 | 22.903 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | ILE | 0 | 0.006 | 0.015 | 21.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | GLN | 0 | 0.050 | 0.041 | 25.997 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | PRO | 0 | -0.013 | -0.002 | 29.769 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | ASP | -1 | -0.825 | -0.919 | 31.929 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | THR | 0 | -0.040 | 0.008 | 28.520 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | ALA | 0 | 0.035 | 0.013 | 30.620 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | TYR | 0 | 0.013 | 0.004 | 24.311 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | GLN | 0 | 0.058 | 0.028 | 27.336 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | LYS | 1 | 0.839 | 0.941 | 22.624 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | GLN | 0 | 0.013 | 0.037 | 24.833 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | GLN | 0 | 0.018 | -0.022 | 24.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | ASP | -1 | -0.751 | -0.844 | 22.013 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | THR | 0 | -0.038 | -0.013 | 18.371 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | LEU | 0 | 0.007 | 0.019 | 19.254 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | ILE | 0 | 0.004 | 0.009 | 19.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | VAL | 0 | -0.026 | -0.016 | 22.631 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | TRP | 0 | -0.025 | -0.029 | 21.121 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | SER | 0 | 0.035 | 0.011 | 27.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | GLU | -1 | -0.805 | -0.880 | 26.232 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | GLY | 0 | -0.001 | -0.013 | 28.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | ASP | -1 | -0.862 | -0.933 | 32.267 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ASN | 0 | -0.096 | -0.051 | 34.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | PHE | 0 | -0.051 | -0.010 | 25.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | ASP | -1 | -0.822 | -0.897 | 28.784 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | LEU | 0 | -0.020 | -0.015 | 23.124 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | ALA | 0 | 0.038 | 0.012 | 22.775 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | LEU | 0 | -0.031 | -0.003 | 16.547 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | SER | 0 | 0.018 | 0.010 | 17.988 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | PHE | 0 | 0.009 | -0.002 | 14.427 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | GLN | 0 | 0.028 | 0.021 | 8.973 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | GLU | -1 | -0.832 | -0.922 | 10.339 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LYS | 1 | 0.853 | 0.916 | 14.408 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | ALA | 0 | 0.005 | 0.002 | 14.582 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | GLY | 0 | 0.049 | 0.019 | 13.774 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | CYS | 0 | -0.080 | -0.015 | 14.498 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ASP | -1 | -0.729 | -0.839 | 17.741 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLU | -1 | -0.751 | -0.834 | 13.918 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ILE | 0 | 0.008 | 0.009 | 15.077 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | TRP | 0 | -0.020 | -0.011 | 18.457 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | GLU | -1 | -0.864 | -0.908 | 21.221 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | LYS | 1 | 0.856 | 0.960 | 20.191 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | ILE | 0 | 0.014 | 0.000 | 21.810 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | CYS | 0 | -0.022 | 0.010 | 24.207 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | GLN | 0 | 0.016 | 0.020 | 24.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | VAL | 0 | -0.071 | -0.028 | 24.713 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | GLN | 0 | -0.038 | -0.032 | 27.490 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | GLY | 0 | -0.049 | 0.002 | 29.847 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | LYS | 1 | 0.816 | 0.911 | 29.630 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | ASP | -1 | -0.817 | -0.897 | 29.851 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | PRO | 0 | 0.038 | 0.004 | 25.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | SER | 0 | -0.046 | -0.031 | 27.009 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | VAL | 0 | -0.063 | -0.019 | 29.359 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | GLU | -1 | -0.767 | -0.862 | 28.047 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | ILE | 0 | -0.009 | -0.008 | 29.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | THR | 0 | -0.017 | -0.008 | 27.859 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | GLN | 0 | -0.044 | -0.023 | 31.039 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | ASP | -1 | -0.942 | -0.962 | 34.450 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | ILE | 0 | -0.029 | 0.000 | 37.707 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | NME | 0 | -0.008 | -0.009 | 35.801 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 201 | SO4 | -2 | -1.717 | -1.815 | 13.648 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 301 | HOH | 0 | -0.005 | 0.011 | 10.011 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 302 | HOH | 0 | -0.044 | -0.050 | 27.046 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 303 | HOH | 0 | -0.038 | -0.036 | 19.519 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 304 | HOH | 0 | -0.048 | -0.038 | 32.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 305 | HOH | 0 | -0.029 | -0.029 | 26.420 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 306 | HOH | 0 | -0.054 | -0.043 | 25.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 307 | HOH | 0 | -0.043 | -0.035 | 29.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 308 | HOH | 0 | -0.029 | -0.027 | 29.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 309 | HOH | 0 | -0.002 | -0.002 | 22.699 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 310 | HOH | 0 | -0.007 | -0.007 | 19.503 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 311 | HOH | 0 | -0.052 | -0.035 | 14.841 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 312 | HOH | 0 | -0.002 | 0.026 | 20.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 313 | HOH | 0 | 0.006 | 0.013 | 17.642 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 314 | HOH | 0 | -0.009 | -0.014 | 17.181 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 315 | HOH | 0 | -0.020 | -0.018 | 26.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 316 | HOH | 0 | 0.019 | 0.020 | 26.150 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 317 | HOH | 0 | 0.025 | 0.019 | 24.015 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 318 | HOH | 0 | -0.018 | -0.017 | 29.256 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 319 | HOH | 0 | 0.026 | 0.027 | 33.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 320 | HOH | 0 | 0.014 | 0.015 | 7.470 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 321 | HOH | 0 | 0.062 | 0.036 | 18.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 322 | HOH | 0 | -0.064 | -0.050 | 17.679 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 323 | HOH | 0 | -0.004 | 0.000 | 16.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 324 | HOH | 0 | 0.027 | 0.018 | 15.309 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 325 | HOH | 0 | 0.037 | 0.022 | 34.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 326 | HOH | 0 | -0.015 | -0.013 | 21.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 327 | HOH | 0 | -0.018 | -0.016 | 27.691 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 328 | HOH | 0 | 0.063 | 0.032 | 19.735 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 329 | HOH | 0 | -0.017 | -0.021 | 17.667 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 330 | HOH | 0 | -0.074 | -0.068 | 21.348 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 331 | HOH | 0 | -0.027 | -0.035 | 35.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 332 | HOH | 0 | 0.030 | 0.012 | 33.521 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 334 | HOH | 0 | 0.013 | 0.006 | 36.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 335 | HOH | 0 | -0.019 | -0.014 | 22.069 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 340 | HOH | 0 | -0.029 | -0.024 | 20.135 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 343 | HOH | 0 | -0.009 | -0.020 | 21.721 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 344 | HOH | 0 | -0.024 | -0.023 | 12.212 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 345 | HOH | 0 | 0.016 | -0.006 | 27.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 346 | HOH | 0 | 0.023 | 0.026 | 11.491 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 347 | HOH | 0 | -0.003 | -0.016 | 13.132 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 348 | HOH | 0 | -0.032 | -0.038 | 17.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 349 | HOH | 0 | 0.020 | 0.016 | 23.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 350 | HOH | 0 | -0.025 | -0.034 | 30.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 351 | HOH | 0 | -0.045 | -0.032 | 11.879 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 352 | HOH | 0 | -0.013 | -0.019 | 28.701 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 353 | HOH | 0 | -0.054 | -0.042 | 27.000 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 354 | HOH | 0 | 0.044 | 0.038 | 32.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 355 | HOH | 0 | -0.062 | -0.088 | 22.621 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 356 | HOH | 0 | -0.040 | -0.033 | 19.337 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 357 | HOH | 0 | -0.043 | -0.027 | 25.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 358 | HOH | 0 | -0.006 | -0.012 | 16.343 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 359 | HOH | 0 | 0.037 | 0.023 | 26.270 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 360 | HOH | 0 | 0.012 | 0.005 | 16.444 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 361 | HOH | 0 | -0.025 | -0.014 | 25.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 362 | HOH | 0 | 0.015 | 0.012 | 22.648 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 363 | HOH | 0 | -0.021 | -0.019 | 25.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 365 | HOH | 0 | -0.064 | -0.073 | 8.568 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 366 | HOH | 0 | -0.024 | -0.013 | 25.371 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 367 | HOH | 0 | -0.043 | -0.039 | 28.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 368 | HOH | 0 | 0.039 | 0.058 | 22.378 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 369 | HOH | 0 | 0.037 | 0.066 | 6.767 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 370 | HOH | 0 | -0.044 | -0.032 | 14.717 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 371 | HOH | 0 | 0.003 | -0.001 | 22.140 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 372 | HOH | 0 | -0.006 | -0.002 | 25.046 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 373 | HOH | 0 | 0.003 | -0.001 | 31.337 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 374 | HOH | 0 | -0.051 | -0.033 | 33.246 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 375 | HOH | 0 | 0.026 | 0.013 | 14.766 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 376 | HOH | 0 | 0.021 | 0.009 | 14.963 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 377 | HOH | 0 | -0.015 | -0.012 | 32.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 378 | HOH | 0 | 0.001 | 0.025 | 32.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 379 | HOH | 0 | -0.006 | -0.012 | 15.250 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 381 | HOH | 0 | -0.037 | -0.026 | 31.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 382 | HOH | 0 | -0.068 | -0.059 | 28.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 384 | HOH | 0 | -0.026 | -0.014 | 34.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 1101 | HOH | 0 | 0.012 | 0.008 | 20.515 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |