![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XN22Q
Calculation Name: 1ELK-A-Xray30
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1ELK
Chain ID: A
UniProt ID: O60784
Base Structure: X-ray
Registration Date: 2018-09-06
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 | 289 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1907198.505356 |
---|---|
FMO2-HF: Nuclear repulsion | 1836385.323616 |
FMO2-HF: Total energy | -70813.18174 |
FMO2-MP2: Total energy | -71015.416159 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002114/ligand_interaction/ligand_F002114.png)
Ligand Interaction
![ligand interaction](./Kdata/F002114/ligand_interaction/ligand_interaction_F002114.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:0:ACE)
Summations of interaction energy for
fragment #1(A:0: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. |
-0.314 | 0.973 | 0.53 | -0.916 | -0.902 | -0.006 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | ASP | -1 | -0.845 | -0.923 | 3.851 | -0.291 | 0.499 | -0.011 | -0.343 | -0.437 | 0.000 |
4 | A | 3 | PHE | 0 | -0.042 | -0.006 | 6.574 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | LEU | 0 | 0.018 | 0.020 | 6.410 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | LEU | 0 | 0.033 | 0.005 | 9.291 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | GLY | 0 | 0.000 | 0.027 | 12.045 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ASN | 0 | 0.049 | -0.009 | 14.090 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | PRO | 0 | 0.027 | 0.022 | 15.154 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | PHE | 0 | 0.044 | 0.017 | 17.061 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | SER | 0 | -0.031 | -0.022 | 18.670 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | SER | 0 | -0.001 | 0.014 | 16.876 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | PRO | 0 | 0.020 | 0.010 | 18.921 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | VAL | 0 | 0.067 | 0.033 | 19.354 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | GLY | 0 | 0.025 | 0.013 | 20.166 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLN | 0 | -0.036 | 0.009 | 20.981 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | ARG | 1 | 0.867 | 0.929 | 24.127 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ILE | 0 | 0.029 | 0.017 | 21.355 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | GLU | -1 | -0.845 | -0.857 | 24.149 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | LYS | 1 | 0.889 | 0.928 | 25.661 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ALA | 0 | -0.002 | 0.017 | 27.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | THR | 0 | -0.010 | -0.009 | 26.274 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ASP | -1 | -0.798 | -0.860 | 29.031 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | GLY | 0 | 0.024 | -0.003 | 30.731 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | SER | 0 | -0.051 | -0.015 | 33.377 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | LEU | 0 | 0.000 | 0.015 | 32.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLN | 0 | 0.012 | 0.017 | 36.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | SER | 0 | -0.068 | -0.035 | 37.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | GLU | -1 | -0.768 | -0.882 | 33.964 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ASP | -1 | -0.792 | -0.867 | 33.071 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | TRP | 0 | 0.006 | -0.035 | 32.818 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ALA | 0 | 0.031 | 0.037 | 33.618 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | LEU | 0 | -0.001 | -0.001 | 29.782 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | ASN | 0 | 0.008 | 0.002 | 29.117 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | MET | 0 | 0.032 | 0.016 | 28.890 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | GLU | -1 | -0.720 | -0.819 | 28.109 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | ILE | 0 | -0.062 | -0.034 | 23.830 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | CYS | 0 | -0.031 | -0.014 | 24.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ASP | -1 | -0.698 | -0.809 | 25.751 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ILE | 0 | -0.042 | -0.015 | 21.706 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ILE | 0 | -0.065 | -0.022 | 20.745 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ASN | 0 | -0.023 | -0.036 | 21.690 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | GLU | -1 | -0.864 | -0.899 | 24.046 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | THR | 0 | -0.036 | 0.007 | 20.550 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | GLU | -1 | -0.784 | -0.897 | 15.318 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLU | -1 | -0.772 | -0.877 | 14.402 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLY | 0 | 0.047 | 0.045 | 15.892 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | PRO | 0 | 0.000 | 0.002 | 16.574 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | LYS | 1 | 0.983 | 0.989 | 8.493 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ASP | -1 | -0.732 | -0.831 | 14.341 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | ALA | 0 | 0.017 | 0.002 | 15.798 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | LEU | 0 | -0.009 | 0.009 | 15.514 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | ARG | 1 | 0.842 | 0.900 | 11.578 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | ALA | 0 | -0.003 | 0.002 | 15.664 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | VAL | 0 | 0.041 | 0.017 | 19.128 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | LYS | 1 | 0.874 | 0.932 | 13.638 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | LYS | 1 | 0.838 | 0.929 | 18.424 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | ARG | 1 | 0.894 | 0.955 | 19.833 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ILE | 0 | 0.031 | 0.021 | 22.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | VAL | 0 | 0.032 | 0.023 | 19.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLY | 0 | -0.015 | 0.002 | 22.437 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ASN | 0 | -0.062 | -0.011 | 24.921 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | LYS | 1 | 0.870 | 0.916 | 27.295 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ASN | 0 | 0.011 | 0.030 | 30.468 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | PHE | 0 | 0.061 | -0.012 | 30.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | HIS | 0 | 0.006 | 0.030 | 32.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | GLU | -1 | -0.797 | -0.895 | 28.857 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | VAL | 0 | -0.048 | -0.019 | 27.423 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | MET | 0 | 0.008 | 0.012 | 28.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | LEU | 0 | 0.027 | 0.035 | 30.440 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | ALA | 0 | 0.004 | -0.013 | 25.080 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | LEU | 0 | -0.046 | -0.024 | 25.838 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | THR | 0 | 0.011 | -0.008 | 27.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | VAL | 0 | 0.018 | 0.045 | 24.846 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | LEU | 0 | -0.018 | -0.012 | 21.418 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLU | -1 | -0.912 | -0.961 | 25.277 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | THR | 0 | 0.005 | -0.020 | 28.318 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | CYS | 0 | -0.015 | -0.012 | 23.958 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | VAL | 0 | -0.022 | -0.009 | 23.763 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | LYS | 1 | 0.880 | 0.946 | 25.888 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASN | 0 | -0.017 | 0.003 | 28.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | CYS | 0 | -0.045 | 0.016 | 24.020 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLY | 0 | 0.005 | 0.005 | 24.354 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | HIS | 0 | 0.018 | -0.022 | 21.074 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | ARG | 1 | 0.855 | 0.934 | 17.854 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | PHE | 0 | 0.008 | -0.006 | 17.885 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | HIS | 0 | 0.021 | -0.001 | 19.082 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | VAL | 0 | 0.026 | 0.009 | 16.129 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | LEU | 0 | -0.016 | 0.028 | 12.871 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | VAL | 0 | -0.019 | -0.008 | 15.838 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | ALA | 0 | -0.001 | 0.008 | 18.737 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | SER | 0 | -0.013 | 0.005 | 14.603 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | GLN | 0 | 0.085 | 0.021 | 15.612 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | ASP | -1 | -0.800 | -0.864 | 12.742 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | PHE | 0 | 0.024 | 0.028 | 15.150 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | VAL | 0 | 0.061 | 0.026 | 16.612 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | GLU | -1 | -0.748 | -0.854 | 18.283 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | SER | 0 | -0.095 | -0.066 | 16.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | VAL | 0 | 0.047 | 0.035 | 18.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.006 | 0.016 | 20.779 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | VAL | 0 | 0.055 | 0.024 | 22.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | ARG | 1 | 0.841 | 0.902 | 16.989 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | THR | 0 | -0.020 | -0.008 | 23.939 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ILE | 0 | 0.027 | 0.032 | 26.211 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | LEU | 0 | -0.032 | 0.012 | 24.817 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | PRO | 0 | 0.063 | 0.016 | 28.844 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | LYS | 1 | 0.943 | 0.982 | 26.590 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ASN | 0 | -0.032 | -0.029 | 27.642 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | ASN | 0 | -0.007 | 0.011 | 29.746 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | PRO | 0 | 0.070 | 0.061 | 30.872 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | PRO | 0 | 0.032 | 0.024 | 33.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | THR | 0 | 0.025 | -0.011 | 35.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ILE | 0 | 0.011 | 0.009 | 35.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | VAL | 0 | 0.056 | 0.019 | 30.251 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | HIS | 0 | -0.012 | 0.015 | 31.662 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ASP | -1 | -0.696 | -0.803 | 32.458 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | LYS | 1 | 0.903 | 0.967 | 30.635 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | VAL | 0 | -0.003 | -0.006 | 27.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | LEU | 0 | -0.026 | -0.006 | 28.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | ASN | 0 | 0.066 | 0.031 | 31.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | LEU | 0 | -0.042 | 0.012 | 26.486 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ILE | 0 | -0.020 | -0.012 | 25.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | GLN | 0 | 0.032 | -0.002 | 27.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | SER | 0 | -0.001 | 0.003 | 30.462 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | TRP | 0 | 0.034 | -0.001 | 22.315 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | ALA | 0 | -0.016 | 0.002 | 26.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ASP | -1 | -0.869 | -0.942 | 27.873 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | ALA | 0 | -0.062 | -0.020 | 28.665 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | PHE | 0 | 0.033 | 0.003 | 23.319 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ARG | 1 | 0.873 | 0.956 | 26.168 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | SER | 0 | -0.046 | -0.015 | 28.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | SER | 0 | 0.033 | -0.009 | 24.224 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | PRO | 0 | 0.021 | 0.001 | 23.292 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | ASP | -1 | -0.826 | -0.875 | 18.711 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | LEU | 0 | -0.008 | 0.006 | 19.038 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | THR | 0 | 0.016 | 0.019 | 20.749 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | GLY | 0 | 0.016 | 0.013 | 19.179 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | VAL | 0 | 0.043 | 0.006 | 20.098 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | VAL | 0 | 0.027 | 0.035 | 22.859 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | THR | 0 | -0.031 | -0.010 | 22.562 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ILE | 0 | -0.002 | 0.012 | 20.346 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | TYR | 0 | 0.035 | 0.028 | 24.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | GLU | -1 | -0.780 | -0.879 | 27.938 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ASP | -1 | -0.879 | -0.953 | 26.624 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | LEU | 0 | -0.023 | -0.002 | 26.975 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | ARG | 1 | 0.883 | 0.996 | 29.864 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ARG | 1 | 0.848 | 0.911 | 29.945 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | LYS | 1 | 0.793 | 0.905 | 28.031 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | GLY | 0 | 0.033 | 0.031 | 33.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | LEU | 0 | -0.069 | -0.017 | 30.801 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | GLU | -1 | -0.840 | -0.905 | 34.573 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | PHE | 0 | -0.018 | -0.027 | 30.152 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | PRO | 0 | -0.061 | -0.013 | 35.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | MET | -1 | -0.872 | -0.936 | 37.245 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | HOH | 0 | -0.001 | -0.009 | 31.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | HOH | 0 | -0.035 | -0.022 | 16.710 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | HOH | 0 | -0.020 | -0.021 | 17.249 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | HOH | 0 | -0.008 | -0.013 | 28.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | HOH | 0 | -0.030 | -0.021 | 12.972 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | HOH | 0 | 0.006 | -0.001 | 13.613 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | HOH | 0 | -0.002 | -0.007 | 14.757 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | HOH | 0 | -0.028 | -0.018 | 30.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | HOH | 0 | 0.028 | 0.017 | 39.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | HOH | 0 | -0.027 | -0.024 | 27.108 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | HOH | 0 | 0.013 | 0.012 | 38.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | HOH | 0 | -0.014 | -0.011 | 32.974 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | HOH | 0 | -0.020 | -0.018 | 20.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | HOH | 0 | -0.011 | -0.011 | 20.507 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | HOH | 0 | -0.057 | -0.043 | 13.751 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | HOH | 0 | -0.004 | -0.001 | 16.318 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | HOH | 0 | -0.007 | -0.004 | 12.006 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | HOH | 0 | -0.005 | -0.014 | 20.066 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | HOH | 0 | 0.012 | -0.001 | 17.906 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | HOH | 0 | -0.027 | -0.024 | 24.451 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | HOH | 0 | -0.034 | -0.023 | 13.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | HOH | 0 | -0.045 | -0.052 | 31.967 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | HOH | 0 | -0.076 | -0.052 | 16.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | HOH | 0 | -0.032 | -0.023 | 35.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | HOH | 0 | -0.013 | -0.010 | 26.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | HOH | 0 | -0.028 | -0.028 | 8.681 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | HOH | 0 | -0.043 | -0.031 | 18.595 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | HOH | 0 | -0.026 | -0.021 | 35.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | HOH | 0 | -0.020 | -0.016 | 27.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | HOH | 0 | -0.043 | -0.022 | 17.871 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | HOH | 0 | -0.057 | -0.039 | 39.945 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | HOH | 0 | 0.041 | 0.027 | 6.862 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | HOH | 0 | 0.000 | 0.003 | 20.169 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | HOH | 0 | -0.032 | -0.021 | 15.354 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | HOH | 0 | -0.025 | -0.021 | 13.794 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | HOH | 0 | -0.033 | -0.016 | 30.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | HOH | 0 | -0.059 | -0.047 | 20.916 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | HOH | 0 | 0.017 | 0.012 | 35.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | HOH | 0 | -0.041 | -0.029 | 28.017 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | HOH | 0 | -0.001 | -0.001 | 30.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | HOH | 0 | -0.030 | -0.037 | 38.106 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | HOH | 0 | -0.049 | -0.032 | 36.515 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | HOH | 0 | -0.037 | -0.021 | 32.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | HOH | 0 | -0.044 | -0.033 | 30.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | HOH | 0 | -0.032 | -0.025 | 31.614 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | HOH | 0 | -0.020 | -0.004 | 33.906 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | HOH | 0 | -0.002 | -0.006 | 9.688 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | HOH | 0 | 0.030 | 0.024 | 14.275 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | HOH | 0 | -0.012 | -0.006 | 30.750 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | HOH | 0 | -0.042 | -0.030 | 32.124 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | HOH | 0 | -0.011 | -0.008 | 36.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | HOH | 0 | -0.003 | 0.003 | 23.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | HOH | 0 | 0.018 | 0.007 | 35.779 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 210 | HOH | 0 | -0.012 | -0.004 | 31.193 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 211 | HOH | 0 | -0.050 | -0.037 | 31.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 212 | HOH | 0 | 0.003 | -0.006 | 19.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | HOH | 0 | -0.035 | -0.042 | 18.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | HOH | 0 | 0.023 | 0.024 | 5.222 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 217 | HOH | 0 | 0.004 | 0.001 | 11.374 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 219 | HOH | 0 | 0.035 | 0.011 | 22.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 220 | HOH | 0 | -0.032 | -0.029 | 37.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 221 | HOH | 0 | 0.032 | 0.019 | 28.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | HOH | 0 | -0.026 | -0.018 | 24.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | HOH | 0 | 0.051 | 0.025 | 27.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | HOH | 0 | -0.045 | -0.026 | 36.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | HOH | 0 | -0.023 | -0.026 | 19.493 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | HOH | 0 | -0.002 | 0.007 | 38.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | HOH | 0 | 0.030 | 0.023 | 17.681 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | HOH | 0 | -0.034 | -0.025 | 9.899 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | HOH | 0 | -0.008 | -0.010 | 32.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | HOH | 0 | -0.058 | -0.043 | 32.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | HOH | 0 | -0.039 | -0.032 | 34.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | HOH | 0 | -0.048 | -0.031 | 10.912 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | HOH | 0 | -0.038 | -0.047 | 2.847 | -1.079 | -0.589 | 0.542 | -0.572 | -0.460 | -0.006 |
229 | A | 235 | HOH | 0 | -0.077 | -0.054 | 38.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | HOH | 0 | -0.029 | -0.030 | 35.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 237 | HOH | 0 | -0.036 | -0.023 | 32.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 239 | HOH | 0 | 0.025 | 0.024 | 42.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | HOH | 0 | -0.038 | -0.022 | 36.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | HOH | 0 | -0.046 | -0.037 | 34.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | HOH | 0 | -0.017 | -0.003 | 18.862 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | HOH | 0 | -0.055 | -0.041 | 30.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | HOH | 0 | -0.016 | 0.000 | 25.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | HOH | 0 | -0.042 | -0.028 | 29.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | HOH | 0 | -0.046 | -0.028 | 33.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | HOH | 0 | -0.053 | -0.063 | 26.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | HOH | 0 | -0.038 | -0.029 | 30.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | HOH | 0 | 0.033 | 0.019 | 34.985 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | HOH | 0 | 0.036 | 0.025 | 37.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | HOH | 0 | -0.008 | -0.063 | 35.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | HOH | 0 | -0.004 | -0.023 | 23.449 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | HOH | 0 | 0.019 | 0.014 | 16.242 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | HOH | 0 | 0.035 | 0.024 | 25.769 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | HOH | 0 | -0.033 | -0.026 | 35.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | HOH | 0 | -0.049 | -0.042 | 17.607 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | HOH | 0 | -0.033 | -0.018 | 16.427 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 260 | HOH | 0 | -0.021 | -0.024 | 24.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 261 | HOH | 0 | -0.023 | -0.021 | 15.996 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 262 | HOH | 0 | -0.013 | -0.022 | 26.221 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 263 | HOH | 0 | -0.043 | -0.040 | 23.564 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 264 | HOH | 0 | -0.043 | -0.026 | 41.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 265 | HOH | 0 | -0.030 | -0.034 | 29.372 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 266 | HOH | 0 | 0.001 | 0.010 | 33.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 268 | HOH | 0 | 0.027 | 0.025 | 20.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 269 | HOH | 0 | -0.035 | -0.026 | 14.463 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 270 | HOH | 0 | -0.002 | 0.002 | 25.387 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 271 | HOH | 0 | -0.050 | -0.050 | 26.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 272 | HOH | 0 | 0.000 | 0.015 | 25.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 273 | HOH | 0 | -0.032 | -0.012 | 5.181 | -0.107 | -0.100 | -0.001 | -0.001 | -0.005 | 0.000 |
264 | A | 274 | HOH | 0 | 0.002 | 0.007 | 34.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 275 | HOH | 0 | -0.009 | 0.005 | 16.016 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 276 | HOH | 0 | -0.056 | -0.031 | 23.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 277 | HOH | 0 | 0.014 | 0.027 | 27.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 279 | HOH | 0 | -0.035 | -0.018 | 16.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 280 | HOH | 0 | -0.020 | -0.012 | 28.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 281 | HOH | 0 | -0.064 | -0.073 | 38.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 282 | HOH | 0 | -0.010 | -0.012 | 20.571 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 283 | HOH | 0 | -0.031 | -0.042 | 12.450 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 284 | HOH | 0 | -0.035 | -0.027 | 15.784 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 287 | HOH | 0 | -0.017 | -0.024 | 18.213 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 292 | HOH | 0 | 0.000 | 0.011 | 13.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 299 | HOH | 0 | 0.023 | 0.004 | 30.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 305 | HOH | 0 | -0.011 | 0.006 | 21.197 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 318 | HOH | 0 | -0.009 | -0.024 | 23.279 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 320 | HOH | 0 | 0.014 | 0.004 | 26.067 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 331 | HOH | 0 | -0.065 | -0.059 | 24.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 333 | HOH | 0 | 0.016 | 0.009 | 21.431 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 337 | HOH | 0 | -0.023 | -0.015 | 29.175 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 341 | HOH | 0 | 0.000 | 0.010 | 28.488 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 342 | HOH | 0 | -0.058 | -0.044 | 32.280 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 351 | HOH | 0 | -0.046 | -0.043 | 34.498 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 353 | HOH | 0 | -0.047 | -0.028 | 39.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 354 | HOH | 0 | -0.020 | -0.016 | 24.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 172 | HOH | 0 | -0.036 | -0.023 | 34.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 187 | HOH | 0 | 0.037 | 0.019 | 28.516 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |