
FMODB ID: XMNQZ
Calculation Name: 3VUB-A-Xray22
Preferred Name:
Target Type:
Ligand Name: chloride ion
ligand 3-letter code: CL
PDB ID: 3VUB
Chain ID: A
UniProt ID: P62554
Base Structure: X-ray
Registration Date: 2018-06-07
Reference:
Apendix: None
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 | 170 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | CL-=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -955093.105165 |
---|---|
FMO2-HF: Nuclear repulsion | 907739.778232 |
FMO2-HF: Total energy | -47353.326933 |
FMO2-MP2: Total energy | -47485.800006 |
3D Structure
Ligand structure

Ligand Interaction

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. |
-33.221 | -59.892 | 82.473 | -35.598 | -20.2 | -0.047 |
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 | PHE | 0 | -0.017 | -0.022 | 3.776 | 0.002 | 1.389 | -0.009 | -0.577 | -0.801 | 0.002 |
4 | A | 4 | LYS | 1 | 0.841 | 0.962 | 2.305 | -4.307 | -3.067 | 1.404 | -0.777 | -1.867 | 0.000 |
5 | A | 5 | VAL | 0 | -0.017 | -0.018 | 4.806 | -0.533 | -0.504 | -0.001 | -0.010 | -0.017 | 0.000 |
6 | A | 6 | TYR | 0 | 0.020 | -0.007 | 2.002 | -9.932 | -12.372 | 10.651 | -3.803 | -4.407 | 0.018 |
7 | A | 7 | THR | 0 | 0.006 | 0.015 | 8.644 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | TYR | 0 | -0.041 | -0.015 | 10.893 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.922 | 0.961 | 11.108 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ARG | 1 | 0.896 | 0.959 | 14.534 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLU | -1 | -0.848 | -0.914 | 16.757 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | SER | 0 | -0.030 | -0.014 | 16.352 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ARG | 1 | 0.939 | 0.985 | 18.433 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | TYR | 0 | -0.067 | -0.036 | 15.767 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ARG | 1 | 0.984 | 0.977 | 16.128 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | 0.038 | 0.018 | 12.357 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PHE | 0 | -0.020 | -0.005 | 5.924 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.028 | 0.022 | 7.530 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | ASP | -1 | -0.733 | -0.832 | 1.904 | -12.947 | -15.378 | 8.772 | -3.244 | -3.096 | -0.040 |
20 | A | 20 | VAL | 0 | 0.030 | 0.003 | 4.975 | -0.298 | -0.309 | -0.001 | -0.009 | 0.021 | 0.000 |
21 | A | 21 | GLN | 0 | -0.011 | 0.014 | 5.653 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | SER | 0 | 0.020 | 0.001 | 5.277 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | ASP | -1 | -0.716 | -0.869 | 2.658 | -10.742 | -8.653 | 0.982 | -1.510 | -1.561 | -0.015 |
24 | A | 24 | ILE | 0 | -0.022 | 0.019 | 5.213 | 0.210 | 0.266 | -0.001 | 0.000 | -0.054 | 0.000 |
25 | A | 25 | ILE | 0 | -0.037 | -0.002 | 8.049 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | ASP | -1 | -0.880 | -0.948 | 8.244 | -1.768 | -1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | THR | 0 | -0.007 | -0.009 | 9.237 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | 0.029 | 0.016 | 10.024 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.019 | 0.011 | 9.580 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.868 | 0.937 | 9.283 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ARG | 1 | 0.893 | 0.955 | 2.894 | 4.896 | 6.300 | 0.184 | -0.617 | -0.972 | -0.001 |
32 | A | 32 | MET | 0 | 0.007 | 0.015 | 6.712 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | VAL | 0 | -0.007 | -0.003 | 5.995 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | 0.022 | 0.007 | 8.486 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | PRO | 0 | -0.012 | 0.005 | 11.086 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LEU | 0 | 0.029 | 0.029 | 12.017 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | 0.005 | 0.006 | 15.041 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | -0.007 | 0.019 | 18.754 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ALA | 0 | 0.054 | 0.020 | 21.233 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.890 | 0.942 | 23.232 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | -0.017 | -0.008 | 26.334 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.031 | -0.011 | 22.936 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | SER | 0 | 0.001 | 0.005 | 27.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.861 | -0.942 | 27.546 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | LYS | 1 | 0.902 | 0.946 | 29.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | VAL | 0 | -0.019 | 0.009 | 24.439 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | SER | 0 | 0.028 | 0.011 | 25.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ARG | 1 | 1.006 | 0.975 | 22.986 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | GLU | -1 | -0.896 | -0.921 | 21.767 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.056 | 0.042 | 20.232 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | TYR | 0 | -0.056 | -0.007 | 19.187 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.038 | 0.028 | 17.184 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | VAL | 0 | -0.017 | -0.009 | 18.574 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.000 | 0.002 | 14.497 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | HIS | 0 | 0.013 | -0.005 | 16.948 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ILE | 0 | 0.034 | 0.009 | 12.476 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLY | 0 | 0.028 | 0.021 | 16.233 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ASP | -1 | -0.932 | -0.954 | 18.304 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.913 | -0.945 | 20.031 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | 0.017 | 0.001 | 19.698 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | TRP | 0 | -0.049 | -0.036 | 16.955 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ARG | 1 | 0.832 | 0.917 | 18.758 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | MET | 0 | 0.030 | 0.025 | 13.538 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | MET | 0 | -0.022 | -0.011 | 15.818 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | THR | 0 | 0.029 | -0.037 | 15.466 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | THR | 0 | 0.060 | 0.022 | 16.344 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ASP | -1 | -0.898 | -0.944 | 16.836 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | -0.053 | -0.009 | 11.994 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ALA | 0 | -0.012 | -0.002 | 12.286 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | SER | 0 | 0.016 | 0.010 | 10.341 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | VAL | 0 | -0.023 | -0.008 | 8.228 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PRO | 0 | -0.046 | -0.022 | 9.345 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.115 | 0.022 | 6.449 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | SER | 0 | -0.051 | -0.020 | 8.639 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | VAL | 0 | 0.007 | -0.014 | 11.024 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ILE | 0 | 0.003 | 0.032 | 5.223 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLY | 0 | 0.007 | 0.001 | 8.804 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | GLU | -1 | -0.895 | -0.949 | 8.443 | 1.813 | 1.813 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLU | -1 | -0.810 | -0.902 | 4.479 | 7.708 | 8.050 | 0.005 | -0.049 | -0.297 | 0.000 |
80 | A | 80 | VAL | 0 | -0.022 | -0.024 | 8.319 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ALA | 0 | 0.015 | 0.000 | 8.818 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | ASP | -1 | -0.774 | -0.891 | 7.220 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | LEU | 0 | 0.013 | -0.007 | 8.074 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | SER | 0 | 0.005 | 0.014 | 7.447 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | HIS | 0 | -0.019 | 0.000 | 9.328 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ARG | 1 | 0.737 | 0.839 | 12.370 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLU | -1 | -0.849 | -0.915 | 10.985 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ASN | 0 | 0.052 | 0.017 | 12.618 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | ASP | -1 | -0.762 | -0.879 | 16.284 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | ILE | 0 | -0.007 | 0.001 | 11.170 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | LYS | 1 | 0.934 | 0.977 | 14.353 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASN | 0 | -0.024 | -0.024 | 15.353 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.008 | 0.012 | 16.748 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ILE | 0 | -0.018 | -0.011 | 12.117 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.051 | -0.031 | 16.641 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | LEU | 0 | -0.031 | -0.001 | 19.356 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | MET | 0 | -0.065 | -0.011 | 16.406 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | PHE | 0 | -0.080 | -0.039 | 16.136 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | TRP | 0 | -0.029 | -0.034 | 19.669 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | GLY | 0 | -0.012 | 0.028 | 24.088 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ILE | -1 | -0.918 | -0.959 | 25.523 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 200 | CL- | -1 | -0.866 | -0.906 | 16.795 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 201 | HOH | 0 | 0.017 | 0.006 | 15.397 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 203 | HOH | 0 | 0.014 | 0.006 | 17.159 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 204 | HOH | 0 | -0.020 | -0.071 | 1.756 | -1.217 | -33.422 | 58.270 | -21.856 | -4.209 | 0.005 |
106 | A | 205 | HOH | 0 | -0.016 | -0.022 | 4.580 | 0.013 | 0.046 | -0.001 | -0.002 | -0.031 | 0.000 |
107 | A | 206 | HOH | 0 | 0.031 | 0.017 | 14.981 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 207 | HOH | 0 | -0.024 | -0.020 | 6.933 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 208 | HOH | 0 | -0.036 | -0.028 | 3.046 | -0.002 | 0.724 | 0.051 | -0.419 | -0.357 | -0.003 |
110 | A | 209 | HOH | 0 | -0.027 | -0.026 | 19.132 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 210 | HOH | 0 | 0.024 | 0.012 | 18.118 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 211 | HOH | 0 | 0.004 | -0.003 | 17.341 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 212 | HOH | 0 | -0.055 | -0.043 | 2.429 | -3.511 | -1.642 | 1.053 | -1.420 | -1.502 | -0.012 |
114 | A | 215 | HOH | 0 | -0.009 | -0.012 | 15.352 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 217 | HOH | 0 | -0.018 | -0.011 | 13.640 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 218 | HOH | 0 | -0.020 | -0.013 | 12.357 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 219 | HOH | 0 | -0.037 | -0.026 | 17.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 220 | HOH | 0 | 0.013 | 0.005 | 6.369 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 221 | HOH | 0 | -0.034 | -0.028 | 2.166 | -2.300 | -1.059 | 1.114 | -1.305 | -1.050 | -0.001 |
120 | A | 222 | HOH | 0 | 0.016 | -0.003 | 14.871 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 223 | HOH | 0 | 0.022 | 0.007 | 15.019 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 224 | HOH | 0 | 0.015 | 0.023 | 12.522 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 225 | HOH | 0 | 0.013 | 0.014 | 12.086 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 227 | HOH | 0 | -0.020 | -0.017 | 9.236 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 229 | HOH | 0 | 0.031 | 0.052 | 21.009 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 230 | HOH | 0 | -0.037 | -0.024 | 7.290 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 232 | HOH | 0 | -0.044 | -0.034 | 20.904 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 234 | HOH | 0 | -0.016 | -0.019 | 16.860 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 235 | HOH | 0 | -0.031 | -0.017 | 13.905 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 237 | HOH | 0 | -0.035 | -0.027 | 8.865 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 238 | HOH | 0 | 0.015 | 0.021 | 8.776 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 239 | HOH | 0 | -0.020 | -0.022 | 5.228 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 240 | HOH | 0 | -0.038 | -0.025 | 5.948 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 241 | HOH | 0 | -0.016 | -0.004 | 20.812 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 243 | HOH | 0 | -0.061 | -0.042 | 15.739 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 246 | HOH | 0 | 0.034 | 0.023 | 5.642 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 248 | HOH | 0 | -0.057 | -0.034 | 21.171 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 250 | HOH | 0 | -0.046 | -0.021 | 8.076 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 251 | HOH | 0 | -0.024 | -0.012 | 11.602 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 254 | HOH | 0 | -0.003 | -0.006 | 20.732 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 255 | HOH | 0 | -0.017 | -0.030 | 24.187 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 258 | HOH | 0 | 0.035 | 0.021 | 24.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 260 | HOH | 0 | -0.023 | -0.013 | 9.866 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 262 | HOH | 0 | -0.032 | -0.018 | 5.638 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 265 | HOH | 0 | 0.003 | -0.005 | 23.444 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 267 | HOH | 0 | 0.014 | 0.004 | 16.044 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 271 | HOH | 0 | -0.044 | -0.023 | 20.714 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 273 | HOH | 0 | -0.037 | -0.029 | 11.639 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 275 | HOH | 0 | 0.023 | 0.021 | 14.920 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 279 | HOH | 0 | -0.040 | -0.023 | 23.787 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 282 | HOH | 0 | -0.013 | -0.009 | 24.020 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 287 | HOH | 0 | -0.031 | -0.015 | 19.080 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 292 | HOH | 0 | -0.001 | 0.003 | 21.056 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 294 | HOH | 0 | -0.027 | -0.017 | 14.463 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 295 | HOH | 0 | -0.011 | -0.010 | 22.647 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 297 | HOH | 0 | -0.010 | -0.016 | 20.163 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 298 | HOH | 0 | -0.027 | -0.019 | 13.715 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 299 | HOH | 0 | 0.006 | 0.004 | 13.103 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 305 | HOH | 0 | -0.015 | -0.006 | 34.138 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 306 | HOH | 0 | -0.008 | -0.012 | 7.601 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 307 | HOH | 0 | -0.037 | -0.018 | 22.701 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 308 | HOH | 0 | -0.054 | -0.031 | 20.095 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 309 | HOH | 0 | -0.047 | -0.027 | 9.246 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 314 | HOH | 0 | 0.036 | 0.022 | 27.437 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 323 | HOH | 0 | 0.013 | 0.004 | 17.104 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 329 | HOH | 0 | 0.001 | -0.003 | 21.586 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 333 | HOH | 0 | -0.009 | 0.007 | 28.308 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 340 | HOH | 0 | -0.005 | 0.003 | 20.663 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 342 | HOH | 0 | 0.015 | 0.012 | 7.208 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 344 | HOH | 0 | -0.046 | -0.072 | 22.778 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |