
FMODB ID: Z28QN
Calculation Name: 7KQO-B-Xray89
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 7KQO
Chain ID: B
Base Structure: X-ray
Registration Date: 2021-01-18
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.
Apendix: None
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 | 196 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1755127.426062 |
---|---|
FMO2-HF: Nuclear repulsion | 1689505.152197 |
FMO2-HF: Total energy | -65622.273865 |
FMO2-MP2: Total energy | -65813.78574 |
3D Structure
Ligand structure

Ligand Interaction

Ligand binding energy
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )
Summations of interaction energy for
fragment #1(B: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. |
-2.858 | -1.157 | -0.02 | -0.725 | -0.956 | 0.001 |
Interaction energy analysis for fragmet #1(B: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 | B | 3 | VAL | 0 | 0.034 | 0.013 | 3.823 | -0.035 | 1.666 | -0.020 | -0.725 | -0.956 | 0.001 |
4 | B | 4 | ASN | 0 | -0.009 | -0.017 | 6.367 | -0.920 | -0.920 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 5 | SER | 0 | 0.032 | 0.035 | 8.354 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 6 | PHE | 0 | 0.001 | -0.008 | 10.217 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 7 | SER | 0 | 0.011 | -0.005 | 13.964 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 8 | GLY | 0 | 0.025 | 0.006 | 16.186 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 9 | TYR | 0 | -0.074 | -0.051 | 16.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 10 | LEU | 0 | 0.006 | 0.014 | 21.098 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 11 | LYS | 1 | 0.849 | 0.920 | 23.421 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 12 | LEU | 0 | -0.031 | -0.004 | 24.804 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 13 | THR | 0 | 0.034 | -0.006 | 26.449 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 14 | ASP | -1 | -0.851 | -0.936 | 25.308 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 15 | ASN | 0 | -0.050 | -0.024 | 22.512 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 16 | VAL | 0 | 0.012 | 0.020 | 22.573 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 17 | TYR | 0 | 0.001 | 0.004 | 20.697 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 18 | ILE | 0 | 0.013 | 0.010 | 22.819 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 19 | LYS | 1 | 0.837 | 0.899 | 17.678 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 20 | ASN | 0 | -0.048 | -0.014 | 23.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 21 | ALA | 0 | 0.027 | -0.005 | 20.346 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 22 | ASP | -1 | -0.773 | -0.866 | 21.379 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 23 | ILE | 0 | 0.042 | 0.006 | 19.352 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 24 | VAL | 0 | -0.005 | -0.001 | 18.080 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 25 | GLU | -1 | -0.950 | -0.976 | 16.703 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 26 | GLU | -1 | -0.822 | -0.880 | 15.397 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 27 | ALA | 0 | 0.004 | 0.011 | 13.837 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 28 | LYS | 1 | 0.946 | 0.979 | 12.081 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 29 | LYS | 1 | 0.828 | 0.907 | 10.738 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 30 | VAL | 0 | -0.019 | -0.006 | 9.635 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 31 | LYS | 1 | 0.889 | 0.955 | 5.536 | -2.634 | -2.634 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 32 | PRO | 0 | 0.016 | 0.022 | 8.524 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 33 | THR | 0 | 0.030 | 0.010 | 10.876 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 34 | VAL | 0 | -0.017 | -0.018 | 11.817 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 35 | VAL | 0 | -0.008 | 0.006 | 15.368 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 36 | VAL | 0 | 0.005 | 0.005 | 17.246 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 37 | ASN | 0 | -0.001 | -0.032 | 20.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 38 | ALA | 0 | -0.009 | 0.020 | 23.466 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 39 | ALA | 0 | 0.036 | 0.036 | 26.725 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 40 | ASN | 0 | 0.003 | -0.017 | 28.506 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 41 | VAL | 0 | 0.055 | 0.022 | 31.248 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 42 | TYR | 0 | 0.034 | 0.015 | 33.162 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 43 | LEU | 0 | -0.024 | 0.001 | 27.182 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 44 | LYS | 1 | 0.867 | 0.939 | 29.744 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 45 | HIS | 0 | 0.000 | -0.002 | 26.387 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 46 | GLY | 0 | 0.004 | 0.001 | 29.155 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 47 | GLY | 0 | 0.025 | 0.001 | 30.826 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 48 | GLY | 0 | -0.001 | 0.008 | 29.701 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 49 | VAL | 0 | 0.051 | 0.010 | 23.732 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 50 | ALA | 0 | 0.006 | 0.019 | 24.885 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 51 | GLY | 0 | -0.014 | 0.000 | 25.739 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 52 | ALA | 0 | -0.027 | -0.017 | 24.179 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 53 | LEU | 0 | 0.019 | 0.001 | 19.500 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 54 | ASN | 0 | 0.071 | 0.021 | 21.513 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 55 | LYS | 1 | 0.929 | 0.972 | 23.542 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 56 | ALA | 0 | -0.012 | 0.007 | 19.102 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 57 | THR | 0 | -0.028 | -0.005 | 18.616 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 58 | ASN | 0 | -0.028 | -0.021 | 20.465 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 59 | ASN | 0 | 0.001 | 0.001 | 23.485 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 60 | ALA | 0 | 0.033 | 0.026 | 21.073 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 61 | MET | 0 | 0.007 | 0.016 | 20.453 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 62 | GLN | 0 | -0.036 | -0.031 | 23.173 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 63 | VAL | 0 | -0.006 | 0.002 | 25.926 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 64 | GLU | -1 | -0.719 | -0.836 | 21.116 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 65 | SER | 0 | -0.010 | -0.014 | 25.333 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 66 | ASP | -1 | -0.818 | -0.893 | 27.267 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 67 | ASP | -1 | -0.929 | -0.952 | 27.882 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 68 | TYR | 0 | 0.049 | 0.011 | 26.889 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 69 | ILE | 0 | -0.031 | -0.016 | 29.013 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 70 | ALA | 0 | -0.029 | -0.005 | 32.329 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 71 | THR | 0 | -0.033 | -0.006 | 31.066 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 72 | ASN | 0 | -0.093 | -0.055 | 29.520 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 73 | GLY | 0 | -0.014 | 0.011 | 33.280 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 74 | PRO | 0 | -0.057 | -0.034 | 33.446 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 75 | LEU | 0 | -0.009 | -0.004 | 28.501 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 76 | LYS | 1 | 0.979 | 0.979 | 33.105 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 77 | VAL | 0 | 0.025 | 0.004 | 33.480 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 78 | GLY | 0 | 0.003 | 0.006 | 32.881 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 79 | GLY | 0 | -0.018 | 0.001 | 30.992 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 80 | SER | 0 | -0.040 | -0.055 | 25.742 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 81 | CYS | 0 | -0.020 | 0.016 | 25.721 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 82 | VAL | 0 | 0.002 | 0.004 | 19.419 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 83 | LEU | 0 | 0.004 | 0.010 | 20.890 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 84 | SER | 0 | 0.045 | 0.022 | 16.949 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 85 | GLY | 0 | 0.017 | 0.020 | 15.057 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 86 | HIS | 0 | -0.032 | -0.033 | 15.453 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 87 | ASN | 0 | -0.059 | -0.046 | 13.359 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 88 | LEU | 0 | -0.058 | -0.033 | 13.538 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 89 | ALA | 0 | 0.034 | 0.023 | 11.616 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 90 | LYS | 1 | 0.919 | 0.988 | 10.352 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 91 | HIS | 0 | 0.004 | -0.006 | 12.099 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 92 | CYS | 0 | -0.030 | -0.010 | 15.809 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 93 | LEU | 0 | -0.017 | 0.010 | 18.697 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 94 | HIS | 0 | 0.039 | 0.000 | 21.337 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 95 | VAL | 0 | 0.022 | 0.009 | 24.454 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 96 | VAL | 0 | -0.037 | 0.007 | 26.992 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 97 | GLY | 0 | 0.032 | 0.021 | 30.645 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 98 | PRO | 0 | 0.008 | 0.018 | 32.338 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 99 | ASN | 0 | -0.013 | -0.005 | 35.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 100 | VAL | 0 | 0.076 | 0.033 | 37.201 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 101 | ASN | 0 | -0.032 | -0.011 | 38.172 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 102 | LYS | 1 | 0.791 | 0.900 | 36.711 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 103 | GLY | 0 | 0.000 | 0.006 | 41.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 104 | GLU | -1 | -0.795 | -0.848 | 37.481 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 105 | ASP | -1 | -0.811 | -0.913 | 41.073 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 106 | ILE | 0 | 0.035 | 0.005 | 37.176 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 107 | GLN | 0 | 0.004 | -0.003 | 38.057 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 108 | LEU | 0 | -0.029 | -0.013 | 36.433 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 109 | LEU | 0 | -0.031 | -0.017 | 31.998 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 110 | LYS | 1 | 0.907 | 0.941 | 32.582 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 111 | SER | 0 | 0.021 | 0.009 | 32.146 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 112 | ALA | 0 | 0.027 | 0.007 | 30.444 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 113 | TYR | 0 | 0.027 | -0.009 | 26.840 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 114 | GLU | -1 | -0.833 | -0.874 | 27.279 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 115 | ASN | 0 | -0.011 | 0.009 | 25.893 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 116 | PHE | 0 | 0.032 | -0.009 | 23.042 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 117 | ASN | 0 | -0.028 | -0.014 | 22.280 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 118 | GLN | 0 | -0.044 | -0.007 | 22.838 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 119 | HIS | 0 | -0.018 | -0.010 | 17.977 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 120 | GLU | -1 | -0.862 | -0.930 | 15.907 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 121 | VAL | 0 | -0.012 | -0.013 | 13.138 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 122 | LEU | 0 | -0.028 | 0.023 | 15.885 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 123 | LEU | 0 | 0.002 | 0.019 | 15.346 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 124 | ALA | 0 | 0.009 | -0.005 | 17.650 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 125 | PRO | 0 | -0.012 | 0.007 | 21.268 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 126 | LEU | 0 | 0.022 | 0.012 | 24.482 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 127 | LEU | 0 | 0.005 | 0.009 | 26.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 128 | SER | 0 | 0.015 | -0.020 | 29.358 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 129 | ALA | 0 | 0.010 | 0.024 | 30.608 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 130 | GLY | 0 | 0.019 | 0.002 | 32.411 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 131 | ILE | 0 | -0.015 | -0.017 | 32.002 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 132 | PHE | 0 | -0.078 | -0.029 | 31.288 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 133 | GLY | 0 | 0.024 | 0.012 | 35.218 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 134 | ALA | 0 | 0.010 | 0.018 | 35.385 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 135 | ASP | -1 | -0.794 | -0.900 | 36.474 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 136 | PRO | 0 | -0.048 | -0.024 | 32.873 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 137 | ILE | 0 | 0.033 | 0.007 | 33.232 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 138 | HIS | 0 | 0.051 | 0.025 | 35.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 139 | SER | 0 | -0.035 | -0.036 | 31.253 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 140 | LEU | 0 | -0.017 | -0.007 | 28.784 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 141 | ARG | 1 | 0.909 | 0.958 | 31.193 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 142 | VAL | 0 | 0.030 | 0.017 | 32.456 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 143 | CYS | 0 | -0.014 | 0.011 | 26.983 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 144 | VAL | 0 | -0.031 | -0.004 | 28.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 145 | ASP | -1 | -0.843 | -0.914 | 29.939 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 146 | THR | 0 | -0.125 | -0.066 | 29.947 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 147 | VAL | 0 | -0.053 | -0.014 | 23.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 148 | ARG | 1 | 0.896 | 0.955 | 25.754 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 149 | THR | 0 | -0.013 | 0.019 | 20.292 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 150 | ASN | 0 | -0.043 | -0.012 | 17.813 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 151 | VAL | 0 | 0.031 | 0.010 | 18.882 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 152 | TYR | 0 | -0.016 | -0.004 | 16.786 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 153 | LEU | 0 | 0.024 | -0.003 | 19.833 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 154 | ALA | 0 | -0.005 | -0.001 | 20.514 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 155 | VAL | 0 | -0.027 | -0.019 | 22.581 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 156 | PHE | 0 | 0.027 | 0.019 | 25.113 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 157 | ASP | -1 | -0.823 | -0.911 | 26.630 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 158 | LYS | 1 | 0.879 | 0.920 | 29.206 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 159 | ASN | 0 | -0.027 | -0.036 | 30.385 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 160 | LEU | 0 | -0.045 | -0.019 | 31.134 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 161 | TYR | 0 | 0.006 | 0.003 | 25.817 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 162 | ASP | -1 | -0.773 | -0.867 | 30.322 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 163 | LYS | 1 | 0.932 | 0.997 | 33.036 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 164 | LEU | 0 | -0.011 | 0.019 | 30.001 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 165 | VAL | 0 | 0.028 | 0.008 | 29.212 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 166 | SER | 0 | -0.087 | -0.062 | 32.088 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 167 | SER | 0 | -0.001 | -0.015 | 35.608 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 168 | PHE | 0 | -0.033 | -0.008 | 31.340 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 169 | LEU | -1 | -0.917 | -0.947 | 34.186 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 237 | HOH | 0 | -0.063 | -0.044 | 12.420 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 245 | HOH | 0 | -0.007 | -0.019 | 32.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 270 | HOH | 0 | -0.038 | -0.030 | 38.980 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 278 | HOH | 0 | 0.022 | -0.001 | 30.169 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 284 | HOH | 0 | -0.002 | -0.008 | 34.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 288 | HOH | 0 | -0.028 | -0.013 | 27.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 290 | HOH | 0 | -0.010 | -0.011 | 29.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 298 | HOH | 0 | -0.027 | -0.023 | 31.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 302 | HOH | 0 | -0.010 | -0.034 | 20.172 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 304 | HOH | 0 | -0.064 | -0.061 | 34.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 311 | HOH | 0 | -0.009 | -0.017 | 15.469 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 317 | HOH | 0 | -0.064 | -0.048 | 29.817 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 330 | HOH | 0 | -0.017 | -0.020 | 28.745 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 332 | HOH | 0 | -0.028 | -0.028 | 23.654 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 334 | HOH | 0 | -0.017 | -0.031 | 13.246 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 339 | HOH | 0 | 0.010 | -0.014 | 28.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 340 | HOH | 0 | -0.012 | -0.012 | 29.254 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 343 | HOH | 0 | 0.023 | 0.013 | 28.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 359 | HOH | 0 | -0.021 | -0.014 | 32.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 364 | HOH | 0 | 0.033 | 0.017 | 29.509 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 374 | HOH | 0 | -0.019 | -0.003 | 30.125 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 377 | HOH | 0 | -0.023 | -0.011 | 34.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 382 | HOH | 0 | -0.046 | -0.045 | 35.889 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 399 | HOH | 0 | -0.014 | -0.014 | 30.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 419 | HOH | 0 | -0.013 | -0.026 | 29.336 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 422 | HOH | 0 | 0.012 | 0.002 | 35.007 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 428 | HOH | 0 | -0.049 | -0.032 | 29.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |