FMODB ID: LL4Q9
Calculation Name: 7JTL-A-Xray161
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7JTL
Chain ID: A
Base Structure: X-ray
Registration Date: 2020-10-05
Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | All crystal waters in PDB. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 202 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1036262.658508 |
---|---|
FMO2-HF: Nuclear repulsion | 985741.581266 |
FMO2-HF: Total energy | -50521.077243 |
FMO2-MP2: Total energy | -50662.184782 |
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:18:GLN )
Summations of interaction energy for
fragment #1(A:18:GLN )
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. |
-109.681 | -102.928 | 8.121 | -6.556 | -8.316 | -0.035 |
Interaction energy analysis for fragmet #1(A:18:GLN )
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 | 20 | CYS | 0 | -0.023 | -0.009 | 3.314 | 8.553 | 11.752 | 0.035 | -1.554 | -1.680 | -0.003 |
4 | A | 21 | SER | 0 | 0.002 | 0.026 | 3.011 | -4.984 | -2.814 | 0.435 | -0.986 | -1.619 | -0.004 |
5 | A | 22 | LEU | 0 | -0.033 | -0.017 | 3.816 | 2.855 | 2.989 | 0.003 | -0.059 | -0.077 | 0.000 |
6 | A | 23 | GLN | 0 | -0.002 | 0.002 | 6.155 | 1.846 | 1.846 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 24 | SER | 0 | 0.050 | 0.023 | 9.041 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 90 | CYS | 0 | -0.097 | 0.007 | 12.724 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 26 | THR | 0 | 0.064 | 0.066 | 15.782 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 27 | GLN | 0 | 0.018 | -0.008 | 19.473 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 28 | HIS | 0 | -0.070 | -0.019 | 20.526 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 29 | GLN | 0 | 0.003 | 0.031 | 21.326 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 30 | PRO | 0 | 0.035 | 0.011 | 20.125 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 31 | TYR | 0 | -0.009 | -0.009 | 10.401 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 32 | VAL | 0 | 0.024 | 0.025 | 14.823 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 33 | VAL | 0 | -0.020 | 0.016 | 10.045 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 34 | ASP | -1 | -0.841 | -0.886 | 7.933 | -26.233 | -26.233 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 35 | ASP | -1 | -0.730 | -0.850 | 8.233 | -26.885 | -26.885 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 36 | PRO | 0 | -0.013 | -0.007 | 3.853 | -1.368 | -0.892 | 0.016 | -0.097 | -0.394 | 0.000 |
20 | A | 102 | CYS | 0 | -0.079 | -0.014 | 4.041 | -7.513 | -7.123 | -0.001 | -0.061 | -0.328 | 0.000 |
21 | A | 38 | PRO | 0 | 0.006 | 0.004 | 5.034 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 39 | ILE | 0 | 0.027 | 0.007 | 6.716 | 2.655 | 2.655 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 40 | HIS | 0 | -0.055 | -0.048 | 10.198 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 41 | PHE | 0 | -0.016 | -0.001 | 8.951 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 42 | TYR | 0 | -0.058 | -0.019 | 11.481 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 43 | SER | 0 | 0.006 | -0.018 | 10.373 | -1.774 | -1.774 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 44 | LYS | 1 | 0.863 | 0.964 | 12.128 | 17.603 | 17.603 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 45 | TRP | 0 | 0.012 | 0.009 | 9.401 | -1.909 | -1.909 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 46 | TYR | 0 | -0.011 | -0.016 | 13.381 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 47 | ILE | 0 | 0.006 | 0.016 | 14.233 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 48 | ARG | 1 | 0.805 | 0.902 | 14.141 | 19.368 | 19.368 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 49 | VAL | 0 | 0.018 | 0.002 | 16.392 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 50 | GLY | 0 | 0.026 | -0.011 | 19.493 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 51 | ALA | 0 | -0.042 | 0.001 | 15.001 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 52 | ARG | 1 | 0.959 | 0.986 | 16.317 | 12.507 | 12.507 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 53 | LYS | 1 | 1.017 | 0.996 | 12.478 | 22.256 | 22.256 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 54 | SER | 0 | -0.034 | -0.020 | 16.958 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 55 | ALA | 0 | -0.048 | -0.007 | 19.629 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 56 | PRO | 0 | 0.013 | -0.001 | 19.734 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 57 | LEU | 0 | 0.005 | 0.017 | 14.503 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 58 | ILE | 0 | -0.039 | -0.024 | 18.507 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 59 | GLU | -1 | -0.716 | -0.809 | 17.733 | -16.065 | -16.065 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 60 | LEU | 0 | 0.001 | 0.002 | 16.031 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 83 | CYS | 0 | -0.005 | 0.010 | 19.020 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 62 | VAL | 0 | 0.024 | 0.018 | 20.886 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 63 | ASP | -1 | -0.890 | -0.911 | 23.417 | -11.628 | -11.628 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 64 | GLU | -1 | -0.682 | -0.871 | 26.326 | -10.722 | -10.722 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 65 | ALA | 0 | -0.170 | -0.108 | 28.544 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 66 | GLY | 0 | 0.043 | 0.034 | 27.527 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 67 | SER | 0 | -0.046 | -0.010 | 29.007 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 68 | LYS | 1 | 0.890 | 0.970 | 32.429 | 8.313 | 8.313 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 69 | SER | 0 | 0.029 | -0.013 | 30.305 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 70 | PRO | 0 | -0.082 | -0.033 | 32.706 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 71 | ILE | 0 | -0.025 | -0.004 | 28.261 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 72 | GLN | 0 | 0.001 | 0.007 | 28.829 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 73 | TYR | 0 | -0.016 | -0.017 | 24.595 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 74 | ILE | 0 | 0.016 | 0.026 | 26.694 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 75 | ASP | -1 | -0.707 | -0.820 | 23.666 | -12.338 | -12.338 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 76 | ILE | 0 | -0.023 | -0.011 | 26.032 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 77 | GLY | 0 | -0.035 | -0.022 | 26.064 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 78 | ASN | 0 | -0.030 | -0.008 | 25.331 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 79 | TYR | 0 | -0.035 | -0.039 | 15.360 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 80 | THR | 0 | 0.015 | -0.005 | 19.817 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 81 | VAL | 0 | -0.008 | 0.010 | 20.388 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 82 | SER | 0 | 0.002 | -0.010 | 20.652 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 84 | LEU | 0 | -0.006 | 0.037 | 20.186 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 85 | PRO | 0 | 0.014 | 0.027 | 16.653 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 86 | PHE | 0 | 0.041 | 0.021 | 13.599 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 87 | THR | 0 | -0.031 | -0.007 | 15.611 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | ILE | 0 | 0.012 | 0.022 | 14.246 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | ASN | 0 | 0.011 | -0.019 | 17.980 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 91 | GLN | 0 | 0.026 | -0.011 | 17.089 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 92 | GLU | -1 | -0.688 | -0.787 | 13.656 | -19.424 | -19.424 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 93 | PRO | 0 | -0.004 | 0.024 | 15.965 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 94 | LYS | 1 | 0.935 | 0.957 | 18.852 | 10.670 | 10.670 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 95 | LEU | 0 | -0.030 | -0.011 | 20.904 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 96 | GLY | 0 | 0.017 | -0.004 | 18.107 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 97 | SER | 0 | -0.008 | 0.027 | 12.444 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 98 | LEU | 0 | 0.049 | 0.039 | 11.503 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 99 | VAL | 0 | -0.074 | -0.049 | 9.492 | -1.587 | -1.587 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 100 | VAL | 0 | 0.052 | 0.035 | 7.271 | 1.739 | 1.739 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 101 | ARG | 1 | 0.776 | 0.852 | 8.314 | 18.812 | 18.812 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 103 | SER | 0 | -0.007 | -0.038 | 8.764 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 104 | PHE | 0 | -0.014 | 0.010 | 11.480 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 105 | TYR | 0 | 0.028 | 0.027 | 13.085 | 1.558 | 1.558 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 106 | GLU | -1 | -0.813 | -0.891 | 15.856 | -14.707 | -14.707 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 107 | ASP | -1 | -0.885 | -0.920 | 18.249 | -15.586 | -15.586 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 108 | PHE | 0 | -0.080 | -0.051 | 12.788 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 109 | LEU | 0 | -0.019 | -0.005 | 15.879 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 110 | GLU | -1 | -0.880 | -0.892 | 13.431 | -19.919 | -19.919 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 111 | TYR | 0 | -0.003 | 0.008 | 10.535 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 112 | HIS | 0 | -0.024 | -0.001 | 3.471 | 1.485 | 1.717 | 0.005 | -0.058 | -0.180 | 0.000 |
93 | A | 113 | ASP | -1 | -0.767 | -0.856 | 7.357 | -24.074 | -24.074 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 114 | VAL | 0 | -0.009 | 0.004 | 2.948 | -6.486 | -5.188 | 0.459 | -0.516 | -1.241 | 0.002 |
95 | A | 115 | ARG | 1 | 0.839 | 0.921 | 5.567 | 25.952 | 26.007 | -0.001 | -0.003 | -0.050 | 0.000 |
96 | A | 116 | VAL | 0 | 0.048 | 0.019 | 6.022 | -2.048 | -2.048 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 117 | VAL | 0 | -0.066 | -0.022 | 8.025 | 2.001 | 2.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 118 | LEU | 0 | 0.046 | 0.011 | 9.416 | -0.881 | -0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 119 | ASP | -1 | -0.762 | -0.811 | 11.836 | -18.522 | -18.522 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 120 | PHE | 0 | -0.051 | -0.051 | 13.781 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 121 | ILE | -1 | -0.905 | -0.926 | 16.321 | -12.629 | -12.629 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 201 | HOH | 0 | -0.007 | -0.006 | 19.479 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 202 | HOH | 0 | -0.025 | -0.035 | 24.453 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 203 | HOH | 0 | -0.023 | -0.024 | 17.227 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 204 | HOH | 0 | -0.048 | -0.053 | 19.138 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 205 | HOH | 0 | 0.003 | -0.001 | 24.211 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 206 | HOH | 0 | -0.031 | -0.024 | 22.360 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 207 | HOH | 0 | -0.036 | -0.037 | 12.987 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 208 | HOH | 0 | -0.051 | -0.039 | 20.557 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 209 | HOH | 0 | -0.071 | -0.062 | 14.439 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 210 | HOH | 0 | 0.003 | -0.001 | 21.451 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 211 | HOH | 0 | -0.023 | -0.026 | 13.365 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 212 | HOH | 0 | -0.035 | -0.031 | 12.038 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 213 | HOH | 0 | -0.059 | -0.051 | 19.277 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 214 | HOH | 0 | -0.001 | -0.016 | 17.721 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 215 | HOH | 0 | -0.010 | -0.013 | 21.104 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 216 | HOH | 0 | -0.051 | -0.035 | 22.227 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 217 | HOH | 0 | 0.003 | -0.008 | 16.551 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 218 | HOH | 0 | -0.078 | -0.053 | 14.716 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 219 | HOH | 0 | 0.007 | 0.005 | 12.631 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 220 | HOH | 0 | 0.003 | -0.009 | 13.923 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 221 | HOH | 0 | -0.020 | -0.025 | 12.526 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 222 | HOH | 0 | -0.004 | -0.004 | 24.162 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 223 | HOH | 0 | -0.038 | -0.044 | 20.228 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 224 | HOH | 0 | -0.016 | -0.017 | 11.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 225 | HOH | 0 | -0.051 | -0.044 | 11.505 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 226 | HOH | 0 | -0.040 | -0.025 | 25.315 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 227 | HOH | 0 | 0.001 | -0.006 | 25.405 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 228 | HOH | 0 | 0.020 | -0.006 | 19.830 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 229 | HOH | 0 | -0.005 | -0.008 | 16.433 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 230 | HOH | 0 | -0.009 | -0.017 | 24.185 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 231 | HOH | 0 | -0.034 | -0.044 | 11.318 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 232 | HOH | 0 | -0.038 | -0.033 | 22.949 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 233 | HOH | 0 | -0.003 | -0.014 | 18.779 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 234 | HOH | 0 | 0.034 | 0.029 | 25.662 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 235 | HOH | 0 | -0.057 | -0.044 | 27.101 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 236 | HOH | 0 | -0.003 | 0.003 | 22.406 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 237 | HOH | 0 | -0.013 | -0.008 | 14.602 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 238 | HOH | 0 | 0.019 | 0.004 | 28.157 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 239 | HOH | 0 | -0.033 | -0.018 | 24.744 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 240 | HOH | 0 | -0.026 | -0.028 | 25.315 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 241 | HOH | 0 | -0.049 | -0.040 | 20.269 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 242 | HOH | 0 | -0.026 | -0.022 | 21.535 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 243 | HOH | 0 | 0.007 | 0.005 | 13.005 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 244 | HOH | 0 | 0.042 | 0.026 | 21.782 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 245 | HOH | 0 | 0.037 | 0.024 | 6.890 | 1.362 | 1.362 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 246 | HOH | 0 | -0.046 | -0.047 | 2.031 | -16.050 | -18.368 | 7.122 | -2.639 | -2.165 | -0.028 |
148 | A | 247 | HOH | 0 | -0.090 | -0.064 | 17.538 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 248 | HOH | 0 | -0.087 | -0.065 | 6.566 | 2.365 | 2.365 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 249 | HOH | 0 | -0.007 | -0.015 | 13.256 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 250 | HOH | 0 | 0.002 | -0.008 | 24.392 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 251 | HOH | 0 | 0.012 | 0.006 | 25.523 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 252 | HOH | 0 | 0.016 | -0.012 | 12.849 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 253 | HOH | 0 | -0.021 | -0.025 | 19.329 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 254 | HOH | 0 | -0.003 | -0.007 | 3.541 | 0.120 | 0.278 | 0.001 | -0.082 | -0.077 | 0.000 |
156 | A | 255 | HOH | 0 | -0.014 | -0.010 | 19.805 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 256 | HOH | 0 | -0.014 | -0.018 | 14.726 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 257 | HOH | 0 | -0.019 | -0.007 | 22.213 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 258 | HOH | 0 | -0.003 | -0.003 | 16.488 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 259 | HOH | 0 | -0.004 | -0.023 | 26.399 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 260 | HOH | 0 | 0.002 | 0.005 | 20.847 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 261 | HOH | 0 | -0.018 | -0.004 | 3.103 | -0.368 | 0.034 | 0.030 | -0.174 | -0.257 | 0.000 |
163 | A | 262 | HOH | 0 | 0.004 | 0.001 | 18.632 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 263 | HOH | 0 | 0.010 | 0.006 | 12.117 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 264 | HOH | 0 | 0.061 | 0.048 | 18.938 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 265 | HOH | 0 | -0.003 | 0.000 | 25.503 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 266 | HOH | 0 | 0.033 | 0.014 | 16.610 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 267 | HOH | 0 | 0.023 | 0.017 | 18.811 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 268 | HOH | 0 | -0.013 | -0.012 | 25.795 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 269 | HOH | 0 | 0.008 | -0.001 | 15.048 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 270 | HOH | 0 | -0.004 | -0.010 | 14.451 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 271 | HOH | 0 | -0.028 | -0.031 | 17.142 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 272 | HOH | 0 | -0.033 | -0.020 | 10.999 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 273 | HOH | 0 | -0.006 | -0.007 | 24.282 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 274 | HOH | 0 | -0.045 | -0.026 | 22.860 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 275 | HOH | 0 | 0.007 | -0.006 | 9.582 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 276 | HOH | 0 | -0.043 | -0.039 | 5.675 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 277 | HOH | 0 | -0.017 | -0.022 | 16.390 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 278 | HOH | 0 | -0.038 | -0.023 | 23.252 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 279 | HOH | 0 | -0.001 | 0.001 | 20.765 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 280 | HOH | 0 | 0.030 | 0.018 | 29.399 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 281 | HOH | 0 | 0.029 | 0.015 | 3.587 | -6.062 | -5.505 | 0.017 | -0.327 | -0.248 | -0.002 |
183 | A | 282 | HOH | 0 | -0.035 | -0.025 | 23.537 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 283 | HOH | 0 | 0.003 | -0.007 | 18.697 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 284 | HOH | 0 | 0.029 | 0.025 | 19.206 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 285 | HOH | 0 | 0.016 | 0.011 | 13.796 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 286 | HOH | 0 | 0.034 | 0.021 | 22.442 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 287 | HOH | 0 | 0.035 | 0.022 | 28.006 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 288 | HOH | 0 | -0.054 | -0.035 | 9.480 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 289 | HOH | 0 | -0.009 | 0.003 | 7.323 | 0.945 | 0.945 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 290 | HOH | 0 | -0.032 | -0.027 | 14.957 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 291 | HOH | 0 | 0.002 | 0.010 | 24.466 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 292 | HOH | 0 | -0.002 | -0.004 | 19.817 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 293 | HOH | 0 | -0.012 | -0.021 | 19.217 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 294 | HOH | 0 | 0.033 | 0.026 | 20.174 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 295 | HOH | 0 | -0.029 | -0.023 | 14.094 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 296 | HOH | 0 | 0.007 | 0.003 | 24.234 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 297 | HOH | 0 | -0.021 | -0.016 | 17.712 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 298 | HOH | 0 | 0.027 | 0.025 | 31.685 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 299 | HOH | 0 | 0.001 | -0.002 | 25.232 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 300 | HOH | 0 | 0.005 | -0.002 | 30.760 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 301 | HOH | 0 | -0.001 | -0.003 | 26.173 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |