![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P4LMN
Calculation Name: 1WHZ-A-Xray40
Preferred Name:
Target Type:
Ligand Name: chloride ion
ligand 3-letter code: CL
PDB ID: 1WHZ
Chain ID: A
UniProt ID: Q5SH17
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 | 133 |
LigandCharge | CL-=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -569187.336413 |
---|---|
FMO2-HF: Nuclear repulsion | 535428.078414 |
FMO2-HF: Total energy | -33759.258 |
FMO2-MP2: Total energy | -33854.913781 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002381/ligand_interaction/ligand_F002381.png)
Ligand Interaction
![ligand interaction](./Kdata/F002381/ligand_interaction/ligand_interaction_F002381.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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-17.172 | -20.224 | 16.867 | -6.805 | -7.01 | 0.005 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | MET | 0 | 0.017 | 0.008 | 2.520 | -9.311 | -5.937 | 2.099 | -2.177 | -3.296 | -0.027 |
4 | A | 4 | PRO | 0 | -0.008 | -0.011 | 4.108 | 1.298 | 1.539 | -0.001 | -0.025 | -0.215 | 0.000 |
5 | A | 5 | PRO | 0 | 0.033 | 0.030 | 7.182 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | ARG | 1 | 0.955 | 0.964 | 10.651 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | PRO | 0 | -0.022 | -0.003 | 13.590 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLU | -1 | -0.776 | -0.868 | 16.421 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | GLU | -1 | -0.712 | -0.762 | 14.384 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | VAL | 0 | 0.011 | -0.003 | 14.708 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | ALA | 0 | -0.038 | -0.013 | 17.135 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ARG | 1 | 0.738 | 0.841 | 17.546 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | LYS | 1 | 0.815 | 0.912 | 14.483 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.006 | -0.005 | 20.220 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.822 | 0.900 | 22.435 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | ARG | 1 | 0.869 | 0.937 | 20.942 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | LEU | 0 | 0.024 | 0.021 | 21.082 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLY | 0 | -0.005 | 0.005 | 25.088 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | PHE | 0 | 0.007 | 0.007 | 24.115 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.024 | -0.004 | 27.638 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | GLU | -1 | -0.824 | -0.897 | 27.878 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.908 | 0.944 | 29.142 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | MET | 0 | 0.042 | 0.019 | 29.802 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ALA | 0 | 0.026 | 0.027 | 28.182 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.984 | 0.985 | 28.098 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | 0.035 | 0.014 | 27.555 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.018 | 0.029 | 24.065 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | HIS | 0 | -0.028 | -0.010 | 22.170 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ARG | 1 | 0.806 | 0.902 | 23.194 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.005 | 0.022 | 24.311 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TYR | 0 | 0.038 | -0.026 | 23.436 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | THR | 0 | 0.024 | 0.011 | 27.061 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | HIS | 0 | 0.053 | 0.045 | 27.323 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | PRO | 0 | 0.013 | 0.011 | 29.888 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASP | -1 | -0.735 | -0.838 | 28.996 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | GLY | 0 | 0.020 | 0.007 | 31.946 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.837 | 0.916 | 24.007 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.023 | -0.025 | 27.273 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | VAL | 0 | 0.004 | 0.013 | 21.235 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | -0.018 | -0.006 | 22.491 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | VAL | 0 | 0.004 | 0.000 | 18.026 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PRO | 0 | -0.074 | -0.035 | 17.062 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | PHE | 0 | 0.041 | -0.009 | 18.155 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | HIS | 0 | 0.012 | 0.030 | 17.672 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | SER | 0 | 0.008 | 0.010 | 14.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLY | 0 | 0.027 | 0.004 | 14.892 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.860 | -0.938 | 8.216 | -2.206 | -2.206 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | 0.005 | 0.008 | 11.118 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | PRO | 0 | 0.013 | 0.007 | 9.597 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LYS | 1 | 0.918 | 0.931 | 5.959 | -2.433 | -2.433 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLY | 0 | 0.001 | -0.007 | 9.516 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | THR | 0 | 0.034 | 0.008 | 13.080 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | -0.020 | 0.015 | 10.759 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | LYS | 1 | 0.979 | 0.990 | 9.988 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ARG | 1 | 0.819 | 0.893 | 14.436 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | 0.010 | 0.011 | 15.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.028 | 0.004 | 13.382 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ARG | 1 | 0.939 | 0.981 | 17.888 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ASP | -1 | -0.752 | -0.858 | 20.366 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ALA | 0 | -0.036 | -0.024 | 20.409 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLY | 0 | 0.002 | 0.017 | 22.146 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.048 | -0.016 | 17.654 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | THR | 0 | 0.047 | 0.028 | 15.594 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.838 | -0.954 | 9.564 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | GLU | -1 | -0.894 | -0.942 | 12.648 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | GLU | -1 | -0.823 | -0.903 | 13.671 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | PHE | 0 | -0.004 | -0.021 | 12.357 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | HIS | 0 | -0.060 | -0.058 | 8.789 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASN | 0 | 0.004 | 0.026 | 13.125 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | -1 | -0.732 | -0.813 | 16.074 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 1001 | CL- | -1 | -0.874 | -0.810 | 21.182 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 1003 | HOH | 0 | -0.003 | -0.001 | 24.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 1004 | HOH | 0 | -0.032 | -0.019 | 11.860 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 1005 | HOH | 0 | -0.062 | -0.053 | 28.180 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 1006 | HOH | 0 | 0.017 | 0.014 | 25.916 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 1007 | HOH | 0 | 0.060 | 0.039 | 16.683 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 1008 | HOH | 0 | -0.030 | -0.022 | 31.294 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 1009 | HOH | 0 | -0.030 | -0.030 | 24.183 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 1010 | HOH | 0 | 0.005 | 0.004 | 17.508 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 1011 | HOH | 0 | 0.031 | 0.018 | 11.275 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 1012 | HOH | 0 | -0.024 | -0.015 | 16.284 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 1013 | HOH | 0 | -0.025 | -0.026 | 15.869 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 1014 | HOH | 0 | 0.021 | 0.016 | 32.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 1015 | HOH | 0 | -0.028 | -0.019 | 33.681 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 1017 | HOH | 0 | 0.026 | 0.033 | 26.907 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 1018 | HOH | 0 | -0.024 | -0.018 | 33.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 1020 | HOH | 0 | 0.009 | 0.015 | 25.850 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 1021 | HOH | 0 | 0.043 | 0.023 | 15.921 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 1022 | HOH | 0 | 0.050 | 0.027 | 20.231 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 1023 | HOH | 0 | 0.023 | 0.017 | 19.750 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 1024 | HOH | 0 | 0.032 | 0.020 | 8.027 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 1025 | HOH | 0 | -0.025 | -0.017 | 21.303 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 1027 | HOH | 0 | -0.029 | -0.020 | 16.601 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 1028 | HOH | 0 | -0.023 | -0.017 | 23.124 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 1030 | HOH | 0 | -0.030 | -0.015 | 25.572 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 1031 | HOH | 0 | -0.031 | -0.041 | 21.216 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 1032 | HOH | 0 | 0.040 | 0.031 | 7.224 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 1033 | HOH | 0 | -0.041 | -0.031 | 27.003 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 1034 | HOH | 0 | -0.005 | -0.001 | 20.251 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 1035 | HOH | 0 | -0.041 | -0.021 | 13.659 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 1036 | HOH | 0 | -0.056 | -0.042 | 18.558 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 1037 | HOH | 0 | -0.045 | -0.040 | 19.088 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 1038 | HOH | 0 | -0.038 | -0.028 | 25.920 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 1040 | HOH | 0 | -0.022 | -0.026 | 31.551 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 1041 | HOH | 0 | 0.036 | 0.023 | 7.720 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 1042 | HOH | 0 | 0.012 | -0.015 | 2.214 | -4.113 | -11.198 | 14.760 | -4.390 | -3.285 | 0.031 |
107 | A | 1043 | HOH | 0 | -0.049 | -0.034 | 7.468 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 1044 | HOH | 0 | -0.016 | -0.010 | 32.445 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 1045 | HOH | 0 | -0.042 | -0.055 | 18.665 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 1046 | HOH | 0 | -0.043 | -0.057 | 13.915 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 1047 | HOH | 0 | -0.014 | 0.004 | 20.551 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 1050 | HOH | 0 | 0.031 | 0.021 | 27.494 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 1051 | HOH | 0 | -0.038 | -0.022 | 22.694 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 1054 | HOH | 0 | -0.031 | -0.022 | 14.050 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 1056 | HOH | 0 | -0.021 | -0.015 | 17.086 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 1060 | HOH | 0 | -0.040 | -0.024 | 34.655 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 1065 | HOH | 0 | -0.042 | -0.027 | 35.101 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 1067 | HOH | 0 | 0.018 | 0.035 | 27.883 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 1071 | HOH | 0 | 0.036 | 0.023 | 30.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 1074 | HOH | 0 | -0.046 | -0.026 | 18.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 1076 | HOH | 0 | -0.002 | -0.012 | 23.405 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 1077 | HOH | 0 | -0.046 | -0.032 | 31.093 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 1083 | HOH | 0 | -0.025 | -0.014 | 32.336 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 1084 | HOH | 0 | -0.045 | -0.033 | 29.278 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 1087 | HOH | 0 | -0.036 | -0.023 | 35.779 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 1088 | HOH | 0 | -0.028 | -0.016 | 5.739 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 1093 | HOH | 0 | -0.027 | -0.020 | 32.341 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 1096 | HOH | 0 | 0.024 | 0.023 | 3.720 | -1.700 | -1.389 | 0.010 | -0.172 | -0.149 | 0.001 |
129 | A | 1097 | HOH | 0 | -0.013 | -0.006 | 6.986 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 1107 | HOH | 0 | -0.003 | -0.031 | 29.416 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 1113 | HOH | 0 | 0.043 | 0.026 | 35.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 1115 | HOH | 0 | -0.044 | -0.124 | 20.990 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 1120 | HOH | 0 | 0.023 | 0.011 | 4.134 | 0.655 | 0.762 | -0.001 | -0.041 | -0.065 | 0.000 |