![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 144VZ
Calculation Name: 7DVP-AC-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7DVP
Chain ID: AC
Base Structure: X-ray
Registration Date: 2022-02-03
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 618 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613 |
Total energy (hartree)
FMO2-HF: Electronic energy | -5949334.50773 |
---|---|
FMO2-HF: Nuclear repulsion | 5800840.214229 |
FMO2-HF: Total energy | -148494.293501 |
FMO2-MP2: Total energy | -148907.905334 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016997/ligand_interaction/ligand_F016997.png)
Ligand Interaction
![ligand interaction](./Kdata/F016997/ligand_interaction/ligand_interaction_F016997.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
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. |
-42.32 | -60.158 | 46.57 | -18.794 | -9.937 | -0.005 |
Interaction energy analysis for fragmet #1(A:1:SER)
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 | 0.028 | 0.012 | 3.795 | -4.324 | -1.683 | -0.017 | -1.508 | -1.115 | 0.008 |
4 | A | 4 | ARG | 1 | 0.919 | 0.952 | 6.692 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.858 | 0.951 | 10.038 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.017 | 0.023 | 8.115 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.035 | 0.022 | 13.048 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.013 | -0.008 | 15.253 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.002 | -0.010 | 15.961 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.042 | -0.002 | 18.591 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.012 | 0.022 | 22.105 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.874 | 0.925 | 22.494 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.039 | 0.032 | 24.876 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.761 | -0.818 | 24.104 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.039 | -0.003 | 28.106 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.040 | -0.020 | 29.999 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.034 | 0.022 | 30.116 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | 0.000 | 0.012 | 33.004 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.002 | 0.002 | 36.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.001 | -0.003 | 39.069 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | -0.018 | -0.021 | 41.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.008 | 0.014 | 44.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.005 | 0.002 | 47.892 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.010 | 0.003 | 48.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.033 | -0.001 | 44.041 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.029 | -0.008 | 40.649 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.012 | -0.007 | 38.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.048 | -0.024 | 34.400 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.032 | 0.007 | 36.437 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | -0.019 | -0.010 | 30.895 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.026 | -0.027 | 34.765 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.019 | 0.012 | 31.804 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.747 | -0.852 | 35.890 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.795 | -0.849 | 38.454 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.015 | -0.003 | 39.908 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.016 | -0.009 | 38.575 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.022 | -0.015 | 36.498 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.002 | -0.001 | 37.352 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.053 | 0.029 | 37.263 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.851 | 0.894 | 39.921 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.023 | 0.013 | 41.733 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.009 | 0.013 | 42.640 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.019 | -0.002 | 44.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.039 | 0.011 | 46.950 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.044 | 0.021 | 47.929 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.032 | 0.014 | 48.953 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.877 | -0.936 | 49.948 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.853 | -0.925 | 50.594 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.038 | -0.017 | 45.616 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.002 | 0.023 | 47.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.003 | -0.020 | 49.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.015 | 0.045 | 48.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | 0.043 | 0.028 | 50.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.024 | -0.023 | 45.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.816 | -0.858 | 50.357 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.794 | -0.848 | 52.666 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.017 | -0.006 | 50.834 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | 0.004 | 0.002 | 48.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.034 | -0.006 | 52.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.788 | 0.886 | 55.567 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.808 | 0.922 | 51.104 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.046 | 0.006 | 54.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.026 | -0.002 | 51.067 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.023 | 0.022 | 50.593 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.057 | -0.006 | 52.023 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.039 | 0.031 | 46.184 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | -0.007 | 0.012 | 45.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.031 | 0.013 | 41.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.017 | 0.005 | 41.417 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.067 | 0.042 | 37.875 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.035 | 0.022 | 37.214 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.020 | -0.021 | 37.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.005 | 0.018 | 41.051 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.008 | 0.019 | 42.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.004 | 0.007 | 40.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.942 | 0.984 | 44.867 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.019 | 0.010 | 45.770 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.067 | -0.040 | 48.109 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | 0.017 | 0.010 | 48.992 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 0 | -0.022 | 0.012 | 47.369 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.008 | 0.017 | 46.500 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.031 | 0.041 | 45.674 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.004 | 0.018 | 40.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.013 | 0.017 | 41.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.011 | 0.013 | 40.534 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.019 | 0.020 | 37.708 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.031 | -0.021 | 41.104 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.856 | 0.930 | 40.954 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.009 | -0.020 | 42.592 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.847 | 0.913 | 43.304 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.012 | 0.008 | 41.999 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.828 | -0.905 | 45.300 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.037 | -0.011 | 41.806 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.033 | 0.006 | 40.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.006 | -0.006 | 33.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.014 | 0.011 | 36.450 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.861 | 0.935 | 31.329 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | -0.008 | 0.005 | 31.287 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.026 | 0.006 | 27.833 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.880 | 0.912 | 27.257 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.077 | -0.042 | 28.260 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.836 | 0.874 | 28.379 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.008 | 0.008 | 30.088 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.018 | 0.015 | 27.842 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.842 | 0.911 | 30.451 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.006 | 0.013 | 25.830 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.072 | 0.052 | 27.476 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.011 | 0.008 | 26.937 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.023 | 0.002 | 24.034 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.042 | 0.003 | 22.118 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.017 | -0.039 | 18.033 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.012 | 0.003 | 21.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.020 | 0.018 | 18.895 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.014 | 0.016 | 21.096 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.009 | 0.010 | 23.389 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.081 | 0.063 | 25.498 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.081 | -0.023 | 27.836 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.023 | 0.003 | 30.299 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.008 | -0.005 | 34.196 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.046 | 0.026 | 35.007 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.065 | -0.016 | 32.684 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.035 | -0.003 | 27.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.050 | -0.015 | 28.024 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.031 | 0.012 | 23.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.022 | -0.008 | 19.246 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.012 | -0.005 | 19.299 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.009 | 0.008 | 16.539 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.001 | 0.015 | 19.234 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.053 | 0.033 | 21.039 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.023 | 0.021 | 22.741 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.742 | 0.841 | 22.873 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.027 | 0.027 | 26.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.019 | 0.010 | 29.391 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.004 | -0.008 | 30.787 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | 0.007 | 0.006 | 30.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.007 | -0.001 | 26.428 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.899 | 0.945 | 24.665 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.031 | 0.029 | 25.087 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.015 | -0.004 | 26.039 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.007 | -0.005 | 27.821 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.076 | 0.052 | 31.072 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.103 | 0.060 | 34.242 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.016 | 0.020 | 36.920 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.001 | 0.017 | 32.102 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.058 | 0.008 | 33.420 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.062 | 0.006 | 34.943 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.071 | -0.038 | 29.476 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | 0.005 | -0.007 | 27.975 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.034 | -0.026 | 25.591 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.030 | -0.035 | 21.359 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.030 | 0.015 | 20.539 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.019 | 0.003 | 19.829 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.818 | -0.874 | 19.568 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.013 | 0.018 | 19.258 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.833 | -0.881 | 21.582 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYM | -1 | -0.809 | -0.760 | 23.485 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.038 | 0.024 | 24.188 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | 0.011 | 0.007 | 24.888 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.022 | -0.006 | 25.979 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.034 | 0.020 | 26.258 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.018 | 0.015 | 28.095 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.017 | 0.028 | 29.938 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | -0.003 | -0.003 | 31.161 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | 0.000 | -0.009 | 33.016 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | -0.019 | -0.011 | 35.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.765 | -0.822 | 33.946 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | 0.014 | 0.001 | 35.314 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.054 | 0.026 | 36.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.044 | -0.018 | 34.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.053 | 0.030 | 33.213 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.074 | 0.006 | 29.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.042 | -0.038 | 30.149 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.038 | 0.015 | 31.887 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.028 | 0.000 | 33.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.037 | -0.010 | 34.387 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.721 | -0.837 | 32.682 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | 0.011 | -0.008 | 31.139 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.871 | -0.886 | 34.711 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.005 | 0.010 | 37.152 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.003 | -0.016 | 37.664 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.043 | 0.007 | 36.523 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.043 | -0.001 | 30.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.063 | 0.037 | 34.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.009 | 0.024 | 36.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.031 | 0.006 | 34.857 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.030 | 0.024 | 40.115 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.673 | -0.779 | 41.415 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.850 | 0.925 | 42.750 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.034 | 0.028 | 43.741 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.003 | 0.000 | 44.880 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | 0.038 | 0.014 | 44.372 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.041 | 0.050 | 41.192 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | 0.001 | -0.006 | 39.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.040 | 0.032 | 34.274 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.005 | 0.010 | 36.428 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.016 | 0.011 | 34.742 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.738 | -0.831 | 28.333 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | 0.002 | 0.016 | 29.068 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.046 | -0.023 | 22.987 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.015 | -0.001 | 22.136 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.021 | -0.021 | 21.708 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.020 | 0.008 | 20.532 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.021 | 0.018 | 18.176 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.021 | 0.010 | 16.812 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.001 | -0.005 | 16.668 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.021 | 0.019 | 15.005 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.018 | -0.017 | 12.045 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.008 | 0.002 | 11.861 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.007 | -0.026 | 12.220 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.034 | 0.018 | 8.515 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.016 | -0.002 | 7.546 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.039 | 0.033 | 7.675 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.014 | 0.011 | 5.968 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | 0.001 | -0.010 | 3.582 | -1.923 | -1.234 | 0.022 | -0.218 | -0.492 | -0.001 |
215 | A | 215 | GLY | 0 | 0.027 | 0.028 | 3.721 | -1.382 | -0.804 | 0.001 | -0.373 | -0.206 | -0.002 |
216 | A | 216 | ASP | -1 | -0.850 | -0.879 | 6.381 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.868 | 0.897 | 9.010 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.081 | -0.022 | 12.497 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.073 | 0.037 | 11.532 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.010 | 0.025 | 14.558 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | -0.009 | -0.011 | 17.927 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.980 | 1.000 | 21.507 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.023 | 0.007 | 24.067 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.067 | 0.022 | 24.542 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.028 | -0.024 | 26.169 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.012 | 0.022 | 28.686 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.069 | 0.031 | 27.863 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.056 | -0.033 | 30.341 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.774 | -0.834 | 31.823 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.005 | -0.007 | 24.338 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.019 | 0.008 | 29.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | 0.024 | 0.025 | 31.027 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.061 | -0.019 | 28.685 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.039 | 0.014 | 27.899 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.022 | 0.006 | 29.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.833 | 0.903 | 32.423 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | 0.004 | 0.015 | 27.883 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.062 | -0.042 | 28.810 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.045 | 0.015 | 21.721 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.756 | -0.804 | 26.585 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.034 | 0.005 | 27.908 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | 0.024 | 0.013 | 23.738 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.032 | -0.009 | 27.629 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | -0.003 | -0.029 | 27.505 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.776 | -0.854 | 27.668 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | 0.030 | 0.026 | 23.968 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.038 | -0.017 | 23.015 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.784 | -0.844 | 23.161 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.005 | 0.024 | 20.442 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.011 | 0.007 | 17.786 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.035 | 0.028 | 18.809 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | 0.012 | -0.002 | 16.973 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.050 | 0.029 | 12.273 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.059 | -0.023 | 14.965 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | 0.004 | 0.001 | 17.659 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.011 | 0.015 | 9.228 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | 0.001 | -0.009 | 11.723 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.067 | 0.058 | 14.244 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.012 | 0.024 | 14.600 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.040 | 0.045 | 18.320 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.031 | 0.011 | 20.517 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.043 | -0.027 | 21.812 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.758 | -0.819 | 21.445 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | 0.012 | 0.028 | 14.677 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.067 | -0.029 | 19.854 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.015 | 0.016 | 22.945 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.015 | -0.003 | 18.463 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | 0.020 | 0.000 | 19.931 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.834 | 0.909 | 21.339 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.798 | -0.851 | 22.671 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.009 | 0.004 | 17.376 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.042 | -0.010 | 21.965 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | 0.003 | 0.023 | 24.862 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | 0.017 | 0.018 | 24.228 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.040 | 0.049 | 23.444 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.032 | -0.009 | 16.822 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.022 | -0.022 | 19.631 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.000 | 0.012 | 20.832 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.842 | 0.937 | 13.268 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.014 | 0.004 | 13.345 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | 0.010 | 0.014 | 11.560 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.022 | 0.015 | 6.593 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | 0.007 | 0.023 | 9.372 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.042 | -0.014 | 11.473 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.035 | -0.001 | 14.706 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.044 | -0.015 | 17.778 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | 0.009 | 0.003 | 17.288 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.701 | -0.791 | 14.793 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.728 | -0.811 | 17.228 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.751 | -0.836 | 17.877 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.024 | -0.014 | 12.107 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.011 | 0.010 | 15.706 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.052 | 0.001 | 15.236 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.007 | 0.020 | 14.840 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.688 | -0.763 | 13.831 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | 0.025 | 0.007 | 9.777 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | -0.042 | 0.003 | 9.895 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.828 | 0.930 | 10.863 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.056 | -0.036 | 6.811 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.041 | -0.006 | 5.433 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | 0.043 | 0.035 | 4.638 | 0.296 | 0.342 | -0.001 | -0.007 | -0.038 | 0.000 |
302 | A | 302 | GLY | 0 | 0.049 | 0.031 | 6.337 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.046 | -0.020 | 8.445 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | 0 | 0.014 | 0.012 | 7.526 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 305 | PHE | 0 | -0.063 | -0.013 | 4.128 | 0.131 | 0.255 | -0.001 | -0.019 | -0.104 | 0.000 |
306 | A | 306 | GLN | -1 | -0.790 | -0.803 | 7.268 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | C | 0 | ACE | 0 | 0.031 | 0.009 | 43.535 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | C | 1 | THR | 0 | -0.029 | -0.028 | 42.579 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | C | 2 | SER | 0 | -0.007 | 0.016 | 44.012 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | C | 3 | ALA | 0 | 0.022 | 0.028 | 40.397 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | C | 4 | VAL | 0 | -0.019 | 0.003 | 39.412 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | C | 5 | LEU | 0 | 0.047 | 0.013 | 39.170 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | C | 6 | GLN | 0 | 0.007 | 0.027 | 34.430 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | C | 7 | SER | 0 | -0.036 | -0.040 | 37.746 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | C | 8 | GLY | 0 | 0.034 | 0.003 | 40.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | C | 9 | PHE | 0 | -0.032 | -0.011 | 41.034 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | C | 10 | ARG | 1 | 0.802 | 0.879 | 42.567 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | C | 11 | NME | 0 | 0.034 | 0.032 | 45.671 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 401 | HOH | 0 | -0.004 | -0.033 | 46.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 402 | HOH | 0 | -0.015 | -0.012 | 47.275 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 403 | HOH | 0 | -0.013 | -0.023 | 11.356 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 404 | HOH | 0 | 0.001 | -0.019 | 21.279 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 405 | HOH | 0 | 0.038 | 0.026 | 28.967 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 406 | HOH | 0 | -0.058 | -0.052 | 23.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 407 | HOH | 0 | -0.070 | -0.055 | 19.917 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 408 | HOH | 0 | 0.023 | 0.025 | 15.307 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 409 | HOH | 0 | -0.011 | -0.006 | 18.399 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 410 | HOH | 0 | 0.015 | -0.004 | 26.322 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 411 | HOH | 0 | -0.021 | -0.016 | 16.823 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 412 | HOH | 0 | 0.004 | -0.008 | 42.048 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 413 | HOH | 0 | 0.002 | -0.018 | 32.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 414 | HOH | 0 | -0.024 | -0.020 | 18.871 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 415 | HOH | 0 | -0.058 | -0.042 | 28.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 416 | HOH | 0 | 0.013 | 0.002 | 20.191 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 417 | HOH | 0 | -0.021 | -0.022 | 11.690 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 418 | HOH | 0 | -0.018 | -0.019 | 27.797 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 419 | HOH | 0 | 0.023 | 0.004 | 51.575 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 420 | HOH | 0 | -0.041 | -0.037 | 15.882 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 421 | HOH | 0 | -0.014 | -0.017 | 21.356 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 422 | HOH | 0 | -0.035 | -0.023 | 43.385 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 423 | HOH | 0 | -0.001 | -0.011 | 26.633 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 424 | HOH | 0 | -0.053 | -0.043 | 27.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 425 | HOH | 0 | -0.026 | -0.021 | 24.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 426 | HOH | 0 | -0.057 | -0.043 | 5.124 | 0.028 | 0.064 | -0.001 | -0.001 | -0.035 | 0.000 |
345 | A | 427 | HOH | 0 | -0.028 | -0.027 | 49.009 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 428 | HOH | 0 | -0.040 | -0.054 | 18.242 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 429 | HOH | 0 | -0.025 | -0.012 | 19.730 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 430 | HOH | 0 | -0.039 | -0.028 | 9.290 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 431 | HOH | 0 | 0.019 | 0.008 | 26.809 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 432 | HOH | 0 | -0.016 | -0.019 | 56.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 433 | HOH | 0 | -0.002 | 0.001 | 28.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 434 | HOH | 0 | -0.024 | -0.012 | 27.516 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 435 | HOH | 0 | 0.019 | -0.003 | 53.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 436 | HOH | 0 | -0.004 | 0.001 | 15.303 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 437 | HOH | 0 | -0.015 | -0.021 | 3.444 | -2.112 | -1.497 | 0.011 | -0.393 | -0.233 | 0.002 |
356 | A | 438 | HOH | 0 | -0.005 | -0.002 | 24.823 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 439 | HOH | 0 | -0.036 | -0.034 | 19.389 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 440 | HOH | 0 | -0.038 | -0.028 | 25.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 441 | HOH | 0 | -0.076 | -0.069 | 46.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 442 | HOH | 0 | -0.013 | -0.019 | 24.942 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 443 | HOH | 0 | 0.001 | -0.002 | 28.645 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 444 | HOH | 0 | -0.009 | -0.022 | 28.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 445 | HOH | 0 | -0.030 | -0.032 | 28.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 446 | HOH | 0 | -0.033 | -0.024 | 48.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 447 | HOH | 0 | 0.014 | 0.001 | 46.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 448 | HOH | 0 | -0.027 | -0.027 | 24.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 449 | HOH | 0 | -0.019 | -0.015 | 44.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 450 | HOH | 0 | -0.011 | -0.017 | 51.141 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 451 | HOH | 0 | -0.031 | -0.027 | 20.025 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 452 | HOH | 0 | -0.029 | -0.039 | 19.369 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 453 | HOH | 0 | -0.031 | -0.026 | 23.269 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 454 | HOH | 0 | 0.028 | 0.004 | 17.832 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 455 | HOH | 0 | -0.021 | -0.031 | 2.953 | 0.380 | 1.017 | 0.062 | -0.372 | -0.327 | -0.002 |
374 | A | 456 | HOH | 0 | -0.024 | -0.033 | 33.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 457 | HOH | 0 | -0.026 | -0.035 | 16.099 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 458 | HOH | 0 | -0.009 | -0.004 | 15.984 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 459 | HOH | 0 | -0.008 | -0.025 | 31.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 460 | HOH | 0 | 0.012 | 0.012 | 32.111 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 461 | HOH | 0 | -0.006 | -0.018 | 26.665 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 462 | HOH | 0 | -0.025 | -0.020 | 30.799 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 463 | HOH | 0 | -0.057 | -0.044 | 36.824 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 464 | HOH | 0 | 0.024 | 0.006 | 10.421 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 465 | HOH | 0 | 0.034 | 0.018 | 23.036 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 466 | HOH | 0 | -0.034 | -0.034 | 23.840 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 467 | HOH | 0 | 0.007 | 0.005 | 3.037 | -2.881 | -1.537 | 0.267 | -0.805 | -0.806 | -0.009 |
386 | A | 468 | HOH | 0 | -0.020 | -0.044 | 16.216 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 469 | HOH | 0 | -0.027 | -0.022 | 35.205 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 470 | HOH | 0 | -0.009 | -0.018 | 22.224 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 471 | HOH | 0 | 0.020 | 0.016 | 33.963 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 472 | HOH | 0 | -0.007 | -0.010 | 20.173 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 473 | HOH | 0 | 0.006 | 0.000 | 23.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | A | 474 | HOH | 0 | -0.051 | -0.038 | 39.724 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | A | 475 | HOH | 0 | -0.040 | -0.040 | 25.243 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | A | 476 | HOH | 0 | -0.032 | -0.038 | 17.159 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
395 | A | 477 | HOH | 0 | -0.005 | -0.002 | 37.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
396 | A | 478 | HOH | 0 | 0.006 | 0.001 | 36.959 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
397 | A | 479 | HOH | 0 | -0.015 | -0.019 | 27.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
398 | A | 480 | HOH | 0 | -0.031 | -0.027 | 22.008 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
399 | A | 481 | HOH | 0 | -0.017 | -0.016 | 41.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
400 | A | 482 | HOH | 0 | -0.032 | -0.027 | 18.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
401 | A | 483 | HOH | 0 | 0.005 | 0.002 | 11.545 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
402 | A | 484 | HOH | 0 | -0.035 | -0.040 | 18.346 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
403 | A | 485 | HOH | 0 | 0.025 | -0.001 | 36.234 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
404 | A | 486 | HOH | 0 | -0.014 | -0.015 | 9.014 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
405 | A | 487 | HOH | 0 | 0.005 | 0.003 | 32.026 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
406 | A | 488 | HOH | 0 | -0.036 | -0.028 | 34.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
407 | A | 489 | HOH | 0 | -0.002 | -0.002 | 47.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
408 | A | 490 | HOH | 0 | -0.004 | -0.017 | 28.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
409 | A | 491 | HOH | 0 | -0.003 | -0.007 | 41.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
410 | A | 492 | HOH | 0 | -0.046 | -0.043 | 32.470 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
411 | A | 493 | HOH | 0 | -0.048 | -0.033 | 56.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
412 | A | 494 | HOH | 0 | -0.041 | -0.035 | 55.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
413 | A | 495 | HOH | 0 | -0.007 | -0.003 | 38.496 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
414 | A | 496 | HOH | 0 | -0.024 | -0.027 | 46.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
415 | A | 497 | HOH | 0 | -0.018 | -0.021 | 34.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
416 | A | 498 | HOH | 0 | -0.017 | -0.016 | 37.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
417 | A | 499 | HOH | 0 | -0.015 | -0.004 | 33.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
418 | A | 500 | HOH | 0 | -0.018 | -0.015 | 21.055 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
419 | A | 501 | HOH | 0 | 0.017 | 0.006 | 25.694 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
420 | A | 502 | HOH | 0 | -0.015 | -0.009 | 28.641 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
421 | A | 503 | HOH | 0 | -0.030 | -0.020 | 13.964 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
422 | A | 504 | HOH | 0 | -0.040 | -0.034 | 53.668 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
423 | A | 505 | HOH | 0 | -0.015 | -0.016 | 13.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
424 | A | 506 | HOH | 0 | -0.028 | -0.015 | 8.641 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
425 | A | 507 | HOH | 0 | -0.001 | -0.010 | 20.765 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
426 | A | 508 | HOH | 0 | 0.002 | -0.005 | 43.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
427 | A | 509 | HOH | 0 | 0.014 | 0.003 | 27.300 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
428 | A | 510 | HOH | 0 | -0.028 | -0.020 | 31.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
429 | A | 511 | HOH | 0 | 0.018 | 0.015 | 31.120 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
430 | A | 512 | HOH | 0 | -0.007 | -0.013 | 38.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
431 | A | 513 | HOH | 0 | -0.012 | 0.000 | 1.682 | -10.719 | -17.520 | 14.199 | -5.016 | -2.382 | -0.041 |
432 | A | 514 | HOH | 0 | -0.042 | -0.033 | 18.371 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
433 | A | 515 | HOH | 0 | 0.050 | 0.032 | 33.250 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
434 | A | 516 | HOH | 0 | -0.006 | -0.006 | 33.284 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
435 | A | 517 | HOH | 0 | -0.034 | -0.034 | 40.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
436 | A | 518 | HOH | 0 | -0.006 | -0.017 | 21.489 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
437 | A | 519 | HOH | 0 | -0.038 | -0.040 | 8.138 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
438 | A | 520 | HOH | 0 | 0.010 | -0.002 | 48.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
439 | A | 521 | HOH | 0 | 0.003 | 0.000 | 7.330 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
440 | A | 522 | HOH | 0 | -0.036 | -0.024 | 35.927 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
441 | A | 523 | HOH | 0 | -0.032 | -0.034 | 11.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
442 | A | 524 | HOH | 0 | -0.062 | -0.044 | 25.019 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
443 | A | 525 | HOH | 0 | -0.037 | -0.035 | 28.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
444 | A | 526 | HOH | 0 | -0.019 | -0.005 | 33.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
445 | A | 527 | HOH | 0 | -0.028 | -0.031 | 50.245 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
446 | A | 528 | HOH | 0 | -0.035 | -0.027 | 46.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
447 | A | 529 | HOH | 0 | 0.007 | -0.010 | 31.663 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
448 | A | 530 | HOH | 0 | -0.026 | -0.017 | 29.197 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
449 | A | 531 | HOH | 0 | -0.053 | -0.055 | 28.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
450 | A | 532 | HOH | 0 | 0.011 | -0.011 | 38.006 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
451 | A | 533 | HOH | 0 | -0.001 | -0.010 | 5.809 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
452 | A | 534 | HOH | 0 | -0.051 | -0.038 | 12.783 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
453 | A | 535 | HOH | 0 | -0.014 | -0.015 | 29.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
454 | A | 536 | HOH | 0 | -0.021 | -0.025 | 18.682 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
455 | A | 537 | HOH | 0 | -0.010 | -0.019 | 31.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
456 | A | 538 | HOH | 0 | -0.021 | -0.024 | 23.866 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
457 | A | 539 | HOH | 0 | -0.006 | -0.007 | 12.359 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
458 | A | 540 | HOH | 0 | -0.007 | -0.008 | 28.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
459 | A | 541 | HOH | 0 | -0.048 | -0.038 | 28.835 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
460 | A | 542 | HOH | 0 | 0.004 | 0.003 | 27.371 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
461 | A | 543 | HOH | 0 | 0.007 | -0.005 | 48.582 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
462 | A | 544 | HOH | 0 | -0.020 | -0.007 | 12.001 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
463 | A | 545 | HOH | 0 | -0.003 | -0.005 | 42.537 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
464 | A | 546 | HOH | 0 | -0.047 | -0.044 | 27.635 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
465 | A | 547 | HOH | 0 | -0.024 | -0.024 | 31.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
466 | A | 548 | HOH | 0 | -0.020 | -0.013 | 45.028 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
467 | A | 549 | HOH | 0 | 0.022 | 0.017 | 50.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
468 | A | 550 | HOH | 0 | 0.002 | -0.039 | 43.298 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
469 | A | 551 | HOH | 0 | -0.006 | -0.017 | 35.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
470 | A | 552 | HOH | 0 | -0.010 | -0.011 | 49.079 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
471 | A | 553 | HOH | 0 | -0.012 | -0.010 | 40.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
472 | A | 554 | HOH | 0 | -0.011 | -0.017 | 46.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
473 | A | 555 | HOH | 0 | -0.008 | -0.006 | 1.740 | -10.448 | -16.498 | 11.998 | -3.754 | -2.194 | 0.041 |
474 | A | 556 | HOH | 0 | -0.004 | -0.007 | 50.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
475 | A | 557 | HOH | 0 | -0.006 | -0.017 | 11.203 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
476 | A | 558 | HOH | 0 | 0.002 | 0.000 | 32.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
477 | A | 559 | HOH | 0 | -0.013 | -0.014 | 52.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
478 | A | 560 | HOH | 0 | 0.022 | 0.006 | 25.481 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
479 | A | 561 | HOH | 0 | 0.004 | -0.004 | 13.965 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
480 | A | 562 | HOH | 0 | -0.026 | -0.025 | 35.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
481 | A | 563 | HOH | 0 | -0.003 | -0.009 | 41.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
482 | A | 564 | HOH | 0 | -0.049 | -0.038 | 25.683 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
483 | A | 565 | HOH | 0 | 0.003 | -0.003 | 34.504 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
484 | A | 566 | HOH | 0 | -0.006 | -0.001 | 50.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
485 | A | 567 | HOH | 0 | 0.042 | 0.034 | 47.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
486 | A | 568 | HOH | 0 | -0.016 | -0.014 | 25.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
487 | A | 569 | HOH | 0 | -0.031 | -0.035 | 37.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
488 | A | 570 | HOH | 0 | -0.015 | -0.023 | 12.515 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
489 | A | 571 | HOH | 0 | -0.008 | -0.016 | 53.302 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
490 | A | 572 | HOH | 0 | 0.018 | 0.008 | 32.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
491 | A | 573 | HOH | 0 | 0.009 | -0.010 | 32.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
492 | A | 574 | HOH | 0 | -0.006 | -0.006 | 14.263 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
493 | A | 575 | HOH | 0 | 0.042 | 0.014 | 26.420 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
494 | A | 576 | HOH | 0 | -0.042 | -0.032 | 38.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
495 | A | 577 | HOH | 0 | -0.039 | -0.034 | 17.908 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
496 | A | 578 | HOH | 0 | 0.009 | -0.004 | 17.835 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
497 | A | 579 | HOH | 0 | 0.012 | 0.010 | 14.874 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
498 | A | 580 | HOH | 0 | 0.003 | -0.002 | 51.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
499 | A | 581 | HOH | 0 | -0.045 | -0.037 | 36.705 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
500 | A | 582 | HOH | 0 | 0.034 | 0.014 | 31.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
501 | A | 583 | HOH | 0 | 0.019 | 0.011 | 12.898 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
502 | A | 584 | HOH | 0 | -0.005 | -0.015 | 25.060 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
503 | A | 585 | HOH | 0 | -0.001 | -0.017 | 38.469 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
504 | A | 586 | HOH | 0 | -0.001 | -0.008 | 10.585 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
505 | A | 587 | HOH | 0 | -0.005 | -0.004 | 11.425 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
506 | A | 588 | HOH | 0 | 0.012 | 0.007 | 45.811 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
507 | A | 589 | HOH | 0 | 0.002 | -0.003 | 53.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
508 | A | 590 | HOH | 0 | 0.022 | 0.010 | 26.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
509 | A | 591 | HOH | 0 | 0.009 | -0.007 | 53.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
510 | A | 592 | HOH | 0 | 0.019 | 0.003 | 32.727 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
511 | A | 593 | HOH | 0 | 0.024 | 0.008 | 22.063 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
512 | A | 594 | HOH | 0 | 0.013 | -0.006 | 19.559 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
513 | A | 595 | HOH | 0 | -0.004 | -0.010 | 32.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
514 | A | 596 | HOH | 0 | -0.005 | -0.005 | 32.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
515 | A | 597 | HOH | 0 | 0.008 | -0.004 | 19.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
516 | A | 598 | HOH | 0 | 0.024 | 0.015 | 52.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
517 | A | 599 | HOH | 0 | -0.022 | -0.023 | 37.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
518 | A | 600 | HOH | 0 | -0.011 | -0.010 | 35.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
519 | A | 601 | HOH | 0 | 0.012 | -0.007 | 49.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
520 | A | 602 | HOH | 0 | 0.002 | -0.010 | 45.740 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
521 | A | 603 | HOH | 0 | 0.010 | -0.006 | 13.613 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
522 | A | 604 | HOH | 0 | -0.021 | -0.021 | 19.897 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
523 | A | 605 | HOH | 0 | -0.038 | -0.025 | 39.001 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
524 | A | 606 | HOH | 0 | 0.045 | 0.031 | 40.791 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
525 | A | 607 | HOH | 0 | -0.052 | -0.045 | 45.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
526 | A | 608 | HOH | 0 | 0.002 | -0.038 | 1.798 | -9.144 | -20.841 | 20.030 | -6.328 | -2.005 | -0.001 |
527 | A | 609 | HOH | 0 | -0.010 | -0.020 | 29.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
528 | A | 610 | HOH | 0 | -0.031 | -0.023 | 27.271 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
529 | A | 611 | HOH | 0 | -0.009 | -0.011 | 34.601 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
530 | A | 612 | HOH | 0 | -0.031 | -0.028 | 52.207 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
531 | A | 613 | HOH | 0 | 0.010 | -0.004 | 18.085 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
532 | A | 614 | HOH | 0 | 0.020 | 0.015 | 20.458 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
533 | A | 615 | HOH | 0 | -0.036 | -0.030 | 54.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
534 | A | 616 | HOH | 0 | 0.006 | 0.004 | 27.964 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
535 | A | 617 | HOH | 0 | 0.003 | 0.000 | 27.120 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
536 | A | 618 | HOH | 0 | -0.013 | -0.015 | 37.975 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
537 | A | 619 | HOH | 0 | 0.015 | 0.000 | 32.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
538 | A | 620 | HOH | 0 | -0.018 | -0.018 | 48.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
539 | A | 621 | HOH | 0 | -0.011 | -0.017 | 28.108 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
540 | A | 622 | HOH | 0 | -0.011 | -0.007 | 32.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
541 | A | 623 | HOH | 0 | -0.012 | -0.018 | 50.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
542 | A | 624 | HOH | 0 | -0.029 | -0.027 | 28.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
543 | A | 625 | HOH | 0 | -0.017 | -0.009 | 19.525 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
544 | A | 626 | HOH | 0 | -0.003 | -0.002 | 18.251 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
545 | A | 627 | HOH | 0 | 0.010 | 0.001 | 29.479 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
546 | A | 628 | HOH | 0 | -0.034 | -0.027 | 14.466 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
547 | A | 629 | HOH | 0 | 0.003 | -0.008 | 6.084 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
548 | A | 630 | HOH | 0 | -0.014 | -0.005 | 51.557 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
549 | A | 631 | HOH | 0 | -0.043 | -0.046 | 10.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
550 | A | 632 | HOH | 0 | -0.022 | -0.026 | 33.953 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
551 | A | 633 | HOH | 0 | 0.013 | 0.001 | 53.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
552 | A | 634 | HOH | 0 | -0.006 | -0.011 | 17.704 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
553 | A | 635 | HOH | 0 | -0.007 | -0.008 | 22.265 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
554 | A | 636 | HOH | 0 | 0.004 | 0.008 | 51.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
555 | A | 637 | HOH | 0 | 0.019 | 0.013 | 16.361 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
556 | A | 638 | HOH | 0 | -0.012 | -0.005 | 25.730 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
557 | A | 639 | HOH | 0 | -0.031 | -0.026 | 21.534 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
558 | A | 640 | HOH | 0 | 0.012 | 0.016 | 44.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
559 | A | 641 | HOH | 0 | 0.011 | 0.002 | 13.345 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
560 | A | 642 | HOH | 0 | -0.025 | -0.024 | 37.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
561 | A | 643 | HOH | 0 | -0.050 | -0.040 | 29.221 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
562 | A | 644 | HOH | 0 | -0.001 | 0.002 | 21.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
563 | A | 645 | HOH | 0 | -0.013 | -0.009 | 26.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
564 | A | 646 | HOH | 0 | -0.010 | -0.003 | 10.882 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
565 | A | 647 | HOH | 0 | -0.017 | -0.017 | 17.125 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
566 | A | 648 | HOH | 0 | -0.025 | -0.020 | 24.242 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
567 | A | 649 | HOH | 0 | -0.030 | -0.016 | 45.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
568 | A | 650 | HOH | 0 | -0.009 | -0.008 | 21.973 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
569 | A | 651 | HOH | 0 | -0.019 | -0.021 | 51.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
570 | A | 652 | HOH | 0 | -0.024 | -0.021 | 28.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
571 | A | 653 | HOH | 0 | 0.003 | 0.003 | 46.042 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
572 | A | 654 | HOH | 0 | -0.030 | -0.029 | 23.489 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
573 | A | 655 | HOH | 0 | -0.026 | -0.022 | 35.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
574 | A | 656 | HOH | 0 | -0.055 | -0.046 | 41.606 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
575 | A | 657 | HOH | 0 | 0.009 | -0.044 | 25.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
576 | A | 658 | HOH | 0 | -0.008 | -0.010 | 18.599 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
577 | A | 659 | HOH | 0 | -0.049 | -0.035 | 10.819 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
578 | A | 660 | HOH | 0 | -0.023 | -0.017 | 22.539 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
579 | A | 661 | HOH | 0 | -0.013 | -0.012 | 36.684 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
580 | A | 662 | HOH | 0 | -0.011 | -0.008 | 19.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
581 | A | 663 | HOH | 0 | 0.002 | -0.001 | 30.777 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
582 | A | 664 | HOH | 0 | -0.021 | -0.015 | 15.893 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
583 | A | 665 | HOH | 0 | 0.008 | -0.001 | 52.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
584 | A | 666 | HOH | 0 | 0.014 | 0.005 | 25.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
585 | A | 667 | HOH | 0 | -0.007 | -0.010 | 23.983 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
586 | A | 668 | HOH | 0 | -0.027 | -0.024 | 39.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
587 | A | 669 | HOH | 0 | 0.024 | 0.015 | 36.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
588 | A | 670 | HOH | 0 | 0.009 | 0.003 | 20.161 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
589 | A | 671 | HOH | 0 | -0.030 | -0.035 | 14.136 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
590 | A | 672 | HOH | 0 | -0.049 | -0.036 | 21.629 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
591 | A | 673 | HOH | 0 | 0.008 | 0.009 | 30.604 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
592 | A | 674 | HOH | 0 | -0.021 | -0.020 | 20.939 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
593 | A | 675 | HOH | 0 | -0.041 | -0.033 | 30.571 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
594 | A | 676 | HOH | 0 | -0.016 | -0.016 | 44.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
595 | A | 677 | HOH | 0 | 0.012 | 0.001 | 27.808 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
596 | A | 678 | HOH | 0 | -0.026 | -0.021 | 55.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
597 | A | 679 | HOH | 0 | -0.026 | -0.023 | 22.855 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
598 | A | 680 | HOH | 0 | -0.016 | -0.007 | 52.021 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
599 | A | 681 | HOH | 0 | 0.042 | 0.017 | 26.441 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
600 | A | 682 | HOH | 0 | -0.041 | -0.027 | 29.867 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
601 | A | 683 | HOH | 0 | 0.003 | 0.002 | 28.817 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
602 | A | 684 | HOH | 0 | -0.027 | -0.017 | 15.067 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
603 | A | 685 | HOH | 0 | 0.026 | 0.010 | 37.492 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
604 | A | 686 | HOH | 0 | -0.024 | -0.018 | 35.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
605 | A | 687 | HOH | 0 | 0.027 | 0.023 | 33.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
606 | A | 688 | HOH | 0 | 0.022 | 0.011 | 39.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
607 | A | 689 | HOH | 0 | -0.025 | -0.020 | 28.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
608 | A | 690 | HOH | 0 | -0.002 | -0.004 | 16.112 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
609 | A | 691 | HOH | 0 | 0.025 | 0.020 | 16.542 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
610 | A | 692 | HOH | 0 | 0.022 | 0.018 | 21.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
611 | C | 101 | HOH | 0 | -0.017 | -0.026 | 43.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
612 | C | 102 | HOH | 0 | 0.010 | -0.003 | 48.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
613 | C | 103 | HOH | 0 | -0.032 | -0.031 | 39.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
614 | C | 104 | HOH | 0 | 0.032 | 0.025 | 47.661 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
615 | C | 105 | HOH | 0 | -0.004 | -0.007 | 44.177 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
616 | C | 106 | HOH | 0 | -0.020 | -0.024 | 43.923 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
617 | C | 107 | HOH | 0 | -0.035 | -0.026 | 42.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
618 | C | 108 | HOH | 0 | -0.039 | -0.023 | 41.949 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |