![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XR8L8
Calculation Name: 2QJW-A-Xray17
Preferred Name:
Target Type:
Ligand Name: l(+)-tartaric acid
ligand 3-letter code: TLA
PDB ID: 2QJW
Chain ID: A
UniProt ID: Q8PAE4
Base Structure: X-ray
Registration Date: 2018-06-01
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 | 305 |
LigandCharge | CL-=-1 |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2184292.463272 |
---|---|
FMO2-HF: Nuclear repulsion | 2108104.860178 |
FMO2-HF: Total energy | -76187.603094 |
FMO2-MP2: Total energy | -76405.001758 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F001764/ligand_interaction/ligand_F001764.png)
Ligand Interaction
![ligand interaction](./Kdata/F001764/ligand_interaction/ligand_interaction_F001764.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:GLY)
Summations of interaction energy for
fragment #1(A:0:GLY)
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. |
-16.48 | -25.493 | 26.737 | -10.446 | -7.275 | -0.042 |
Interaction energy analysis for fragmet #1(A:0:GLY)
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 | SER | 0 | -0.001 | 0.024 | 3.247 | 1.071 | 2.634 | 0.012 | -0.748 | -0.826 | 0.001 |
4 | A | 3 | ARG | 1 | 0.961 | 0.997 | 3.710 | -0.815 | -0.518 | 0.003 | -0.250 | -0.049 | -0.001 |
5 | A | 4 | GLY | 0 | 0.025 | 0.023 | 5.348 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | HIS | 0 | -0.021 | 0.025 | 6.249 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | CYS | 0 | -0.041 | -0.017 | 8.859 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ILE | 0 | -0.002 | 0.010 | 12.550 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | LEU | 0 | -0.021 | -0.005 | 15.006 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | ALA | 0 | 0.012 | -0.003 | 18.494 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | HIS | 0 | -0.013 | -0.013 | 21.469 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | GLY | 0 | 0.006 | 0.002 | 24.906 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | PHE | 0 | 0.000 | -0.010 | 28.118 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | GLU | -1 | -0.867 | -0.881 | 31.018 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | SER | 0 | -0.044 | -0.003 | 28.809 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | GLY | 0 | 0.053 | -0.001 | 27.755 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | PRO | 0 | -0.001 | 0.000 | 23.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASP | -1 | -0.888 | -0.942 | 24.032 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ALA | 0 | -0.029 | -0.001 | 26.601 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | LEU | 0 | 0.014 | 0.003 | 26.486 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | LYS | 1 | 0.857 | 0.914 | 26.123 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | VAL | 0 | 0.040 | 0.024 | 21.960 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | THR | 0 | 0.016 | 0.004 | 21.613 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ALA | 0 | -0.033 | -0.011 | 22.495 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | LEU | 0 | 0.018 | -0.002 | 19.551 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | ALA | 0 | 0.037 | 0.010 | 17.838 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | GLU | -1 | -0.871 | -0.914 | 18.035 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | VAL | 0 | -0.061 | -0.024 | 17.981 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | ALA | 0 | 0.013 | -0.010 | 14.053 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | GLU | -1 | -0.849 | -0.889 | 14.628 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | ARG | 1 | 0.879 | 0.943 | 16.014 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | LEU | 0 | -0.076 | -0.036 | 14.896 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | GLY | 0 | -0.017 | -0.007 | 12.592 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | TRP | 0 | -0.047 | -0.009 | 9.126 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | THR | 0 | -0.029 | -0.055 | 8.907 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | HIS | 1 | 0.792 | 0.848 | 10.866 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | GLU | -1 | -0.707 | -0.812 | 13.533 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | ARG | 1 | 0.854 | 0.909 | 15.961 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PRO | 0 | -0.001 | 0.014 | 17.979 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | ASP | -1 | -0.828 | -0.872 | 20.597 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | PHE | 0 | 0.034 | -0.007 | 20.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | THR | 0 | -0.036 | -0.025 | 26.263 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | ASP | -1 | -0.727 | -0.806 | 28.097 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | LEU | 0 | -0.008 | 0.014 | 25.962 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | ASP | -1 | -0.727 | -0.834 | 29.798 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | ALA | 0 | 0.041 | 0.032 | 31.993 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ARG | 1 | 0.875 | 0.940 | 33.418 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ARG | 1 | 0.963 | 0.987 | 35.669 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ASP | -1 | -0.824 | -0.887 | 37.940 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | LEU | 0 | -0.048 | -0.021 | 33.415 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | GLY | 0 | -0.015 | 0.007 | 36.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | GLN | 0 | -0.027 | -0.023 | 37.358 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | 0.013 | 0.031 | 32.808 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLY | 0 | 0.043 | 0.034 | 32.630 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | ASP | -1 | -0.757 | -0.867 | 30.691 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | VAL | 0 | 0.000 | -0.009 | 28.657 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | ARG | 1 | 0.921 | 0.959 | 26.799 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | GLY | 0 | 0.080 | 0.049 | 26.536 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | ARG | 1 | 0.779 | 0.859 | 25.102 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | LEU | 0 | -0.044 | -0.019 | 23.243 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | GLN | 0 | -0.100 | -0.072 | 21.824 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ARG | 1 | 0.815 | 0.866 | 20.959 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | LEU | 0 | -0.005 | -0.008 | 17.391 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | LEU | 0 | -0.019 | -0.001 | 17.221 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | GLU | -1 | -0.867 | -0.901 | 16.226 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ILE | 0 | 0.022 | 0.022 | 14.622 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ALA | 0 | 0.017 | -0.007 | 12.919 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ARG | 1 | 0.885 | 0.942 | 11.456 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | 0.053 | 0.034 | 10.776 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | ALA | 0 | -0.018 | -0.002 | 8.666 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | THR | 0 | -0.027 | -0.018 | 6.852 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | GLU | -1 | -0.862 | -0.902 | 6.764 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | LYS | 1 | 0.905 | 0.955 | 4.127 | 1.177 | 1.431 | -0.001 | -0.118 | -0.135 | 0.000 |
74 | A | 73 | GLY | 0 | 0.018 | 0.009 | 2.099 | -8.152 | -7.893 | 4.427 | -2.379 | -2.307 | -0.026 |
75 | A | 74 | PRO | 0 | -0.024 | -0.004 | 3.492 | 0.586 | 0.760 | 0.024 | -0.006 | -0.192 | 0.000 |
76 | A | 75 | VAL | 0 | 0.018 | 0.008 | 6.422 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | VAL | 0 | -0.002 | 0.008 | 9.515 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | -0.011 | 0.008 | 12.685 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | ALA | 0 | 0.031 | 0.003 | 15.867 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLY | 0 | 0.026 | 0.012 | 18.884 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | SER | 0 | -0.018 | -0.004 | 22.227 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | SER | 0 | 0.038 | 0.017 | 25.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | LEU | 0 | 0.000 | -0.003 | 27.436 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLY | 0 | 0.025 | 0.007 | 24.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | SER | 0 | -0.036 | -0.041 | 22.969 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | TYR | 0 | -0.008 | -0.018 | 23.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | ILE | 0 | -0.018 | -0.020 | 22.390 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | ALA | 0 | 0.026 | 0.027 | 19.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ALA | 0 | -0.011 | -0.008 | 19.785 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | GLN | 0 | 0.057 | 0.031 | 21.697 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | VAL | 0 | 0.049 | 0.027 | 17.104 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | SER | 0 | -0.020 | -0.012 | 17.161 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | LEU | 0 | -0.051 | 0.007 | 18.084 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | GLN | 0 | -0.047 | -0.015 | 18.983 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | VAL | 0 | 0.034 | 0.035 | 12.540 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | PRO | 0 | 0.007 | 0.011 | 10.886 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | THR | 0 | -0.026 | -0.020 | 11.726 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | ARG | 1 | 0.897 | 0.956 | 10.118 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ALA | 0 | 0.025 | 0.006 | 12.242 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.004 | 0.003 | 15.329 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | PHE | 0 | 0.022 | 0.000 | 18.124 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | LEU | 0 | -0.026 | -0.020 | 20.217 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | MET | 0 | 0.006 | 0.020 | 23.544 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | VAL | 0 | -0.021 | -0.011 | 26.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | PRO | 0 | -0.007 | 0.001 | 26.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | PRO | 0 | 0.038 | 0.034 | 28.502 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | THR | 0 | 0.022 | -0.028 | 30.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | LYS | 1 | 0.934 | 0.982 | 32.180 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | MET | 0 | 0.013 | 0.009 | 30.227 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | GLY | 0 | 0.025 | 0.017 | 33.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | PRO | 0 | 0.003 | -0.001 | 36.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | LEU | 0 | 0.029 | 0.031 | 30.483 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | PRO | 0 | 0.007 | 0.020 | 29.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | ALA | 0 | 0.052 | 0.047 | 31.085 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | LEU | 0 | -0.038 | -0.003 | 26.094 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | ASP | -1 | -0.832 | -0.895 | 26.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ALA | 0 | -0.007 | -0.008 | 21.868 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | ALA | 0 | 0.057 | 0.046 | 18.758 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | ALA | 0 | -0.015 | 0.001 | 20.741 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | VAL | 0 | -0.018 | 0.002 | 16.158 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | PRO | 0 | 0.027 | 0.012 | 16.453 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | ILE | 0 | -0.017 | -0.002 | 18.660 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | SER | 0 | -0.035 | -0.019 | 21.352 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | ILE | 0 | -0.002 | 0.003 | 22.875 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | VAL | 0 | 0.006 | 0.006 | 25.654 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | HIS | 0 | 0.032 | 0.007 | 27.941 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | ALA | 0 | 0.035 | 0.021 | 31.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | TRP | 0 | 0.040 | 0.013 | 34.616 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | HIS | 0 | -0.024 | -0.007 | 37.729 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | ASP | -1 | -0.795 | -0.875 | 34.443 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | GLU | -1 | -0.800 | -0.873 | 37.647 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | LEU | 0 | -0.022 | -0.007 | 36.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ILE | 0 | -0.082 | -0.010 | 32.058 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | PRO | 0 | 0.048 | 0.032 | 36.242 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ALA | 0 | 0.063 | 0.020 | 35.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ALA | 0 | 0.019 | 0.006 | 35.905 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | ASP | -1 | -0.790 | -0.860 | 35.669 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | VAL | 0 | 0.024 | 0.012 | 30.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | ILE | 0 | 0.018 | 0.018 | 31.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | ALA | 0 | -0.025 | -0.008 | 33.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | TRP | 0 | -0.037 | -0.023 | 24.804 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | ALA | 0 | 0.030 | 0.001 | 28.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | GLN | 0 | 0.053 | 0.043 | 29.692 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ALA | 0 | -0.038 | -0.004 | 31.423 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ARG | 1 | 0.849 | 0.914 | 25.953 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | SER | 0 | -0.001 | -0.008 | 26.823 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ALA | 0 | -0.028 | 0.020 | 25.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | ARG | 1 | 0.880 | 0.917 | 23.728 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | LEU | 0 | -0.031 | -0.018 | 26.241 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | LEU | 0 | -0.014 | 0.005 | 28.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | LEU | 0 | -0.024 | -0.012 | 30.095 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | VAL | 0 | 0.024 | 0.001 | 31.894 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | ASP | -1 | -0.817 | -0.913 | 34.680 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | ASP | -1 | -0.727 | -0.859 | 35.181 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | GLY | 0 | 0.016 | 0.017 | 37.315 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | HIS | 0 | -0.043 | -0.051 | 32.253 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | ARG | 1 | 0.954 | 0.970 | 32.858 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | LEU | 0 | -0.006 | 0.006 | 29.182 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | GLY | 0 | -0.030 | -0.011 | 32.129 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | ALA | 0 | -0.014 | 0.008 | 34.227 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | HIS | 1 | 0.781 | 0.872 | 31.353 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | VAL | 0 | 0.067 | 0.032 | 27.391 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | GLN | 0 | 0.004 | 0.001 | 27.235 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | ALA | 0 | 0.031 | 0.009 | 27.254 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | ALA | 0 | 0.042 | 0.022 | 25.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | SER | 0 | -0.011 | -0.014 | 23.126 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | ARG | 1 | 0.962 | 0.977 | 22.392 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ALA | 0 | 0.053 | 0.042 | 23.124 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | PHE | 0 | 0.012 | 0.008 | 15.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | ALA | 0 | 0.009 | -0.005 | 18.556 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | GLU | -1 | -0.798 | -0.887 | 18.660 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | LEU | 0 | 0.002 | 0.026 | 16.705 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | 0.016 | 0.008 | 13.096 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | GLN | 0 | -0.034 | -0.016 | 14.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | SER | 0 | -0.075 | -0.023 | 16.703 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | LEU | -1 | -0.950 | -0.963 | 11.926 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | CL- | -1 | -0.833 | -0.824 | 18.000 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | CL- | -1 | -0.835 | -0.871 | 25.755 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | CL- | -1 | -0.779 | -0.837 | 36.360 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | HOH | 0 | -0.034 | -0.019 | 39.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | HOH | 0 | -0.017 | -0.018 | 21.308 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | HOH | 0 | 0.010 | 0.014 | 22.061 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | HOH | 0 | 0.004 | 0.002 | 9.234 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | HOH | 0 | -0.042 | -0.028 | 6.055 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | HOH | 0 | -0.017 | -0.036 | 24.695 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | HOH | 0 | -0.016 | -0.018 | 22.753 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | HOH | 0 | -0.005 | -0.016 | 23.829 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | HOH | 0 | -0.046 | -0.036 | 24.842 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | HOH | 0 | -0.045 | -0.037 | 37.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | HOH | 0 | -0.024 | -0.019 | 25.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | HOH | 0 | 0.027 | 0.017 | 40.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | HOH | 0 | 0.014 | 0.010 | 21.993 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | HOH | 0 | 0.002 | 0.009 | 29.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | HOH | 0 | 0.021 | 0.025 | 38.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | HOH | 0 | 0.000 | 0.003 | 26.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | HOH | 0 | -0.002 | -0.002 | 34.790 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | HOH | 0 | -0.012 | -0.010 | 25.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | HOH | 0 | -0.057 | -0.036 | 42.129 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 201 | HOH | 0 | 0.015 | -0.002 | 1.879 | -3.167 | -8.986 | 10.832 | -3.254 | -1.759 | -0.030 |
200 | A | 204 | HOH | 0 | -0.060 | -0.040 | 12.461 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 205 | HOH | 0 | 0.043 | 0.021 | 13.263 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 206 | HOH | 0 | -0.016 | -0.026 | 30.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 207 | HOH | 0 | 0.012 | 0.010 | 37.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 208 | HOH | 0 | -0.040 | -0.030 | 29.279 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 209 | HOH | 0 | -0.038 | -0.029 | 33.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 210 | HOH | 0 | -0.036 | -0.026 | 34.817 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 212 | HOH | 0 | -0.034 | -0.026 | 39.390 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 213 | HOH | 0 | 0.008 | 0.002 | 36.554 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 214 | HOH | 0 | -0.034 | -0.025 | 40.217 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 215 | HOH | 0 | 0.030 | 0.020 | 16.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 216 | HOH | 0 | -0.012 | -0.014 | 9.354 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 217 | HOH | 0 | 0.020 | 0.014 | 30.847 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 220 | HOH | 0 | -0.044 | -0.032 | 29.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 221 | HOH | 0 | -0.015 | -0.026 | 17.410 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | HOH | 0 | -0.050 | -0.036 | 14.568 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | HOH | 0 | 0.059 | 0.046 | 22.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | HOH | 0 | 0.016 | 0.025 | 32.632 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 228 | HOH | 0 | 0.011 | 0.007 | 31.880 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 230 | HOH | 0 | -0.039 | -0.032 | 40.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 231 | HOH | 0 | -0.002 | -0.006 | 34.406 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 232 | HOH | 0 | -0.015 | -0.019 | 18.583 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 234 | HOH | 0 | -0.043 | -0.037 | 36.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 235 | HOH | 0 | 0.008 | 0.010 | 35.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 237 | HOH | 0 | -0.035 | -0.024 | 9.431 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 238 | HOH | 0 | -0.051 | -0.043 | 14.888 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 240 | HOH | 0 | -0.040 | -0.042 | 35.354 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 241 | HOH | 0 | -0.006 | -0.003 | 3.536 | 1.141 | 1.263 | 0.003 | -0.048 | -0.076 | 0.000 |
228 | A | 242 | HOH | 0 | 0.006 | 0.008 | 24.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 243 | HOH | 0 | 0.023 | 0.009 | 37.070 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 245 | HOH | 0 | -0.041 | -0.031 | 20.092 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 246 | HOH | 0 | -0.032 | -0.020 | 23.182 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 247 | HOH | 0 | 0.013 | -0.007 | 32.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 248 | HOH | 0 | 0.038 | 0.024 | 21.098 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 249 | HOH | 0 | -0.040 | -0.024 | 23.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 251 | HOH | 0 | -0.003 | -0.008 | 23.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 252 | HOH | 0 | -0.034 | -0.034 | 31.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 253 | HOH | 0 | 0.009 | 0.004 | 30.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 254 | HOH | 0 | -0.046 | -0.038 | 7.329 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 255 | HOH | 0 | 0.031 | 0.022 | 36.079 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 256 | HOH | 0 | -0.047 | -0.039 | 32.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 257 | HOH | 0 | 0.031 | 0.017 | 28.678 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 258 | HOH | 0 | 0.011 | -0.001 | 34.174 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 260 | HOH | 0 | -0.039 | -0.024 | 23.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 261 | HOH | 0 | -0.026 | -0.021 | 27.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 262 | HOH | 0 | -0.034 | -0.022 | 24.092 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 264 | HOH | 0 | -0.031 | -0.018 | 40.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 266 | HOH | 0 | 0.003 | -0.004 | 12.658 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 268 | HOH | 0 | -0.008 | -0.027 | 41.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 270 | HOH | 0 | -0.053 | -0.036 | 29.394 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 271 | HOH | 0 | -0.065 | -0.049 | 27.062 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 272 | HOH | 0 | -0.017 | -0.035 | 31.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 278 | HOH | 0 | 0.026 | 0.007 | 12.270 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 279 | HOH | 0 | 0.054 | 0.032 | 27.989 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 280 | HOH | 0 | -0.031 | -0.040 | 1.933 | -6.291 | -12.154 | 11.437 | -3.643 | -1.931 | 0.014 |
255 | A | 281 | HOH | 0 | -0.047 | -0.041 | 37.996 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 282 | HOH | 0 | -0.020 | -0.014 | 39.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 283 | HOH | 0 | -0.036 | -0.026 | 35.419 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 284 | HOH | 0 | 0.010 | 0.000 | 37.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 286 | HOH | 0 | -0.063 | -0.050 | 18.519 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 287 | HOH | 0 | -0.041 | -0.036 | 27.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 288 | HOH | 0 | 0.034 | 0.028 | 38.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 291 | HOH | 0 | -0.022 | -0.024 | 17.670 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 293 | HOH | 0 | 0.009 | -0.011 | 27.629 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 295 | HOH | 0 | 0.015 | 0.009 | 29.618 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 298 | HOH | 0 | -0.013 | -0.019 | 36.160 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 300 | HOH | 0 | -0.043 | -0.036 | 36.420 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 301 | HOH | 0 | -0.035 | -0.023 | 38.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 302 | HOH | 0 | -0.029 | -0.028 | 38.577 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 303 | HOH | 0 | -0.025 | -0.015 | 30.218 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 306 | HOH | 0 | -0.033 | -0.024 | 42.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 308 | HOH | 0 | -0.005 | -0.003 | 27.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 311 | HOH | 0 | -0.016 | -0.019 | 40.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 312 | HOH | 0 | -0.017 | -0.022 | 21.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 313 | HOH | 0 | -0.019 | -0.020 | 13.203 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 317 | HOH | 0 | 0.023 | 0.030 | 29.239 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 318 | HOH | 0 | -0.030 | -0.029 | 33.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 320 | HOH | 0 | -0.043 | -0.027 | 35.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 321 | HOH | 0 | -0.032 | -0.016 | 32.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 324 | HOH | 0 | -0.021 | -0.006 | 15.627 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 325 | HOH | 0 | 0.026 | 0.017 | 32.898 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 326 | HOH | 0 | -0.008 | -0.014 | 33.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 329 | HOH | 0 | -0.054 | -0.043 | 37.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 330 | HOH | 0 | -0.030 | -0.015 | 7.191 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 331 | HOH | 0 | -0.035 | -0.021 | 41.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 332 | HOH | 0 | -0.009 | -0.011 | 37.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 334 | HOH | 0 | -0.033 | -0.028 | 18.609 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 337 | HOH | 0 | -0.043 | -0.059 | 35.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 338 | HOH | 0 | -0.059 | -0.045 | 15.030 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 339 | HOH | 0 | -0.035 | -0.024 | 22.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 342 | HOH | 0 | -0.029 | -0.036 | 30.894 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 347 | HOH | 0 | 0.031 | 0.017 | 20.760 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 351 | HOH | 0 | -0.005 | 0.001 | 25.459 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 352 | HOH | 0 | -0.058 | -0.055 | 37.108 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 353 | HOH | 0 | 0.023 | 0.023 | 17.555 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 356 | HOH | 0 | -0.016 | -0.011 | 39.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 357 | HOH | 0 | -0.058 | -0.046 | 38.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 358 | HOH | 0 | -0.057 | -0.038 | 13.809 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 359 | HOH | 0 | -0.016 | -0.017 | 13.405 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 360 | HOH | 0 | 0.000 | 0.001 | 26.007 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 367 | HOH | 0 | -0.006 | -0.019 | 17.668 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 188 | HOH | 0 | -0.068 | -0.048 | 27.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 231 | HOH | 0 | -0.002 | 0.010 | 34.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 249 | HOH | 0 | -0.021 | -0.017 | 40.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | D | 211 | HOH | 0 | -0.026 | -0.028 | 19.065 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | D | 217 | HOH | 0 | -0.036 | -0.021 | 11.182 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |