![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: XMRMZ
Calculation Name: 3F8X-A-Xray42
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3F8X
Chain ID: A
UniProt ID: Q6D504
Base Structure: X-ray
Registration Date: 2019-02-15
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 | 243 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1410187.285391 |
---|---|
FMO2-HF: Nuclear repulsion | 1351155.374789 |
FMO2-HF: Total energy | -59031.910602 |
FMO2-MP2: Total energy | -59201.450304 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F002429/ligand_interaction/ligand_F002429.png)
Ligand Interaction
![ligand interaction](./Kdata/F002429/ligand_interaction/ligand_interaction_F002429.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:15:ACE)
Summations of interaction energy for
fragment #1(A:15:ACE)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-0.524 | 0.69 | 0.324 | -0.396 | -1.142 | -0.003 |
Interaction energy analysis for fragmet #1(A:15:ACE)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 17 | PRO | 0 | 0.010 | 0.035 | 3.876 | 0.845 | 1.686 | -0.009 | -0.355 | -0.476 | 0.000 |
4 | A | 18 | ASN | 0 | -0.004 | 0.009 | 6.911 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 19 | ALA | 0 | 0.078 | 0.023 | 9.228 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 20 | ALA | 0 | 0.039 | 0.031 | 12.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 21 | VAL | 0 | 0.054 | 0.028 | 10.158 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 22 | GLN | 0 | -0.053 | -0.016 | 10.442 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 23 | SER | 0 | -0.015 | -0.009 | 12.944 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 24 | GLY | 0 | 0.071 | 0.045 | 15.604 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 25 | LEU | 0 | -0.034 | -0.012 | 12.655 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 26 | GLN | 0 | -0.069 | -0.026 | 15.786 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 27 | GLU | -1 | -0.695 | -0.817 | 18.437 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 28 | TRP | 0 | 0.002 | -0.008 | 18.256 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 29 | HIS | 0 | -0.012 | -0.011 | 16.705 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 30 | ARG | 1 | 0.733 | 0.856 | 21.014 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 31 | ILE | 0 | -0.010 | 0.002 | 23.491 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 32 | ILE | 0 | -0.008 | 0.013 | 22.528 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 33 | ALA | 0 | -0.020 | 0.001 | 24.952 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 34 | GLU | -1 | -0.910 | -0.953 | 26.713 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 35 | ALA | 0 | -0.002 | 0.021 | 28.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 36 | ASP | -1 | -0.794 | -0.874 | 28.337 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 37 | TRP | 0 | 0.023 | -0.021 | 26.104 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 38 | GLU | -1 | -0.865 | -0.929 | 29.561 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 39 | ARG | 1 | 0.884 | 0.952 | 27.063 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 40 | LEU | 0 | 0.012 | 0.019 | 23.107 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 41 | PRO | 0 | 0.059 | 0.011 | 24.829 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 42 | ASP | -1 | -0.820 | -0.888 | 25.592 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 43 | LEU | 0 | -0.057 | -0.016 | 18.798 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 44 | LEU | 0 | -0.007 | 0.007 | 20.506 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 45 | ALA | 0 | 0.031 | 0.023 | 19.963 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 46 | GLU | -1 | -0.773 | -0.879 | 21.974 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 47 | ASP | -1 | -0.822 | -0.890 | 22.134 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 48 | VAL | 0 | -0.007 | 0.018 | 20.537 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 49 | VAL | 0 | 0.003 | 0.010 | 20.677 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 50 | PHE | 0 | 0.005 | -0.015 | 21.269 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 51 | SER | 0 | -0.003 | -0.002 | 21.997 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 52 | ASN | 0 | -0.001 | -0.008 | 23.438 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 53 | PRO | 0 | 0.018 | -0.012 | 25.859 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 54 | SER | 0 | -0.032 | 0.001 | 27.213 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 55 | THR | 0 | -0.023 | 0.037 | 29.608 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 56 | PHE | 0 | 0.030 | 0.014 | 25.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 57 | ASP | -1 | -0.790 | -0.847 | 26.968 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 58 | PRO | 0 | 0.038 | 0.044 | 24.244 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 59 | TYR | 0 | 0.007 | 0.021 | 26.371 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | HIS | 0 | 0.047 | 0.038 | 24.805 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 61 | GLY | 0 | 0.025 | 0.029 | 25.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 62 | LYS | 1 | 0.834 | 0.892 | 25.366 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 63 | GLY | 0 | 0.025 | 0.021 | 27.759 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 64 | PRO | 0 | 0.031 | 0.004 | 29.317 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 65 | LEU | 0 | 0.030 | 0.030 | 23.117 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 66 | MET | 0 | -0.005 | -0.005 | 27.772 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 67 | VAL | 0 | -0.066 | -0.010 | 29.974 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 68 | ILE | 0 | 0.000 | -0.009 | 29.281 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 69 | LEU | 0 | 0.012 | 0.016 | 24.241 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 70 | PRO | 0 | 0.063 | 0.032 | 28.473 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 71 | ALA | 0 | 0.030 | 0.038 | 30.962 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 72 | VAL | 0 | 0.005 | 0.019 | 28.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 73 | PHE | 0 | 0.044 | 0.007 | 24.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 74 | SER | 0 | -0.076 | -0.036 | 30.370 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | VAL | 0 | -0.023 | -0.017 | 33.494 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | LEU | 0 | -0.015 | 0.012 | 28.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 77 | GLU | -1 | -0.792 | -0.882 | 32.088 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 78 | ASN | 0 | -0.048 | -0.041 | 31.529 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 79 | PHE | 0 | 0.020 | 0.025 | 23.001 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 80 | GLN | 0 | 0.026 | 0.039 | 25.530 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 81 | TYR | 0 | 0.017 | -0.008 | 19.938 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 82 | ALA | 0 | -0.029 | -0.023 | 20.615 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 83 | ARG | 1 | 0.795 | 0.895 | 16.859 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 84 | HIS | 0 | 0.047 | 0.036 | 13.533 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 85 | PHE | 0 | -0.023 | 0.000 | 10.586 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 86 | SER | 0 | 0.021 | 0.010 | 6.939 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 87 | SER | 0 | -0.016 | -0.008 | 4.725 | -0.054 | -0.007 | -0.001 | -0.004 | -0.042 | 0.000 |
74 | A | 88 | LYS | 1 | 0.807 | 0.883 | 3.522 | -0.580 | -0.238 | 0.047 | -0.169 | -0.221 | 0.000 |
75 | A | 89 | SER | 0 | -0.021 | -0.043 | 4.264 | -0.106 | -0.080 | 0.000 | -0.015 | -0.011 | 0.000 |
76 | A | 90 | GLY | 0 | 0.086 | 0.059 | 7.704 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 91 | TYR | 0 | -0.011 | 0.007 | 8.462 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 92 | VAL | 0 | -0.002 | 0.011 | 11.079 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 93 | LEU | 0 | 0.006 | 0.002 | 13.730 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 94 | GLU | -1 | -0.745 | -0.859 | 16.527 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 95 | PHE | 0 | 0.022 | 0.017 | 19.268 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 96 | ASN | 0 | -0.008 | -0.005 | 22.694 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 97 | ALA | 0 | 0.034 | 0.015 | 26.268 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 98 | ASN | 0 | -0.011 | -0.003 | 29.365 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 99 | MET | 0 | 0.041 | 0.035 | 32.916 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 100 | GLY | 0 | 0.050 | 0.038 | 35.597 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 101 | ASP | -1 | -0.887 | -0.902 | 37.504 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 102 | GLH | 0 | -0.034 | -0.011 | 36.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 103 | LEU | 0 | -0.023 | -0.012 | 32.083 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 104 | LEU | 0 | 0.003 | -0.001 | 27.698 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 105 | THR | 0 | -0.034 | -0.024 | 24.610 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 106 | GLY | 0 | 0.038 | 0.005 | 23.483 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | VAL | 0 | -0.051 | -0.017 | 17.980 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | ASP | -1 | -0.726 | -0.842 | 18.565 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | LEU | 0 | -0.025 | -0.015 | 13.873 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | ILE | 0 | -0.003 | -0.011 | 14.115 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | GLU | -1 | -0.784 | -0.867 | 10.862 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | PHE | 0 | 0.010 | -0.007 | 12.042 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | ASN | 0 | 0.039 | 0.014 | 12.373 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | ASP | -1 | -0.905 | -0.981 | 11.821 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | ALA | 0 | -0.073 | -0.020 | 13.990 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | GLY | 0 | -0.001 | 0.005 | 14.934 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | LYS | 1 | 0.855 | 0.937 | 15.941 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | ILE | 0 | 0.016 | 0.014 | 16.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | THR | 0 | 0.012 | -0.016 | 15.866 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | ASP | -1 | -0.753 | -0.791 | 16.162 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | LEU | 0 | 0.003 | 0.010 | 17.073 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | VAL | 0 | 0.002 | 0.003 | 18.433 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | VAL | 0 | 0.009 | 0.016 | 19.694 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | MET | 0 | -0.038 | -0.019 | 21.726 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | MET | 0 | 0.030 | 0.015 | 23.455 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | ARG | 1 | 0.856 | 0.957 | 25.381 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | PRO | 0 | 0.061 | 0.003 | 28.215 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | ALA | 0 | 0.091 | 0.020 | 30.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | SER | 0 | 0.006 | -0.002 | 31.847 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | VAL | 0 | 0.036 | 0.032 | 32.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | VAL | 0 | 0.024 | 0.021 | 29.220 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | ILE | 0 | -0.042 | -0.007 | 32.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | ASP | -1 | -0.729 | -0.845 | 35.460 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | LEU | 0 | 0.020 | 0.007 | 30.625 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | SER | 0 | 0.003 | -0.007 | 33.163 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | VAL | 0 | -0.055 | -0.005 | 34.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | GLU | -1 | -0.704 | -0.782 | 37.301 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | VAL | 0 | 0.014 | 0.001 | 32.837 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | GLY | 0 | 0.026 | 0.022 | 36.022 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | LYS | 1 | 0.918 | 0.958 | 38.191 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | ARG | 1 | 0.897 | 0.970 | 37.226 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | ILE | 0 | 0.031 | 0.033 | 34.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | ALA | 0 | -0.037 | -0.023 | 38.297 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | ALA | 0 | -0.060 | -0.034 | 41.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | ALA | 0 | -0.032 | -0.006 | 39.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | GLN | 0 | -0.051 | -0.013 | 38.442 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | NME | 0 | -0.011 | -0.001 | 42.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | HOH | 0 | -0.031 | -0.017 | 26.938 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | HOH | 0 | -0.055 | -0.049 | 27.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | HOH | 0 | -0.044 | -0.041 | 21.585 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | HOH | 0 | -0.019 | -0.010 | 24.457 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | HOH | 0 | 0.017 | 0.006 | 31.920 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | HOH | 0 | 0.002 | 0.008 | 20.032 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | HOH | 0 | -0.012 | -0.015 | 17.882 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | HOH | 0 | 0.000 | -0.010 | 27.505 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | HOH | 0 | -0.030 | -0.028 | 24.858 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | HOH | 0 | -0.006 | 0.008 | 22.713 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 159 | HOH | 0 | -0.042 | -0.028 | 32.812 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 160 | HOH | 0 | -0.010 | -0.006 | 28.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 161 | HOH | 0 | 0.008 | 0.007 | 28.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 162 | HOH | 0 | -0.029 | -0.024 | 25.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 163 | HOH | 0 | -0.017 | -0.017 | 32.235 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 164 | HOH | 0 | -0.018 | -0.018 | 32.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 165 | HOH | 0 | 0.044 | 0.032 | 32.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | HOH | 0 | -0.069 | -0.049 | 36.274 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | HOH | 0 | 0.032 | 0.021 | 22.928 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | HOH | 0 | -0.052 | -0.037 | 23.175 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | HOH | 0 | -0.049 | -0.050 | 23.986 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | HOH | 0 | -0.036 | -0.021 | 33.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 175 | HOH | 0 | -0.016 | -0.014 | 29.341 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 176 | HOH | 0 | 0.011 | -0.003 | 22.596 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 178 | HOH | 0 | -0.046 | -0.026 | 24.413 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 181 | HOH | 0 | 0.030 | 0.024 | 14.569 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 182 | HOH | 0 | -0.034 | -0.039 | 18.449 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 183 | HOH | 0 | -0.032 | -0.023 | 32.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 184 | HOH | 0 | -0.031 | -0.025 | 19.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 185 | HOH | 0 | 0.010 | 0.017 | 23.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 186 | HOH | 0 | -0.028 | -0.024 | 19.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 188 | HOH | 0 | -0.029 | -0.021 | 29.319 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 190 | HOH | 0 | -0.020 | -0.007 | 9.034 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 191 | HOH | 0 | -0.066 | -0.046 | 26.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 192 | HOH | 0 | -0.057 | -0.061 | 32.701 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 197 | HOH | 0 | 0.035 | 0.026 | 18.526 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 199 | HOH | 0 | -0.035 | -0.026 | 14.657 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 203 | HOH | 0 | -0.021 | -0.023 | 18.415 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 205 | HOH | 0 | -0.021 | -0.021 | 30.032 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 215 | HOH | 0 | -0.049 | -0.032 | 23.721 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 219 | HOH | 0 | -0.023 | -0.013 | 36.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 220 | HOH | 0 | 0.014 | 0.012 | 31.226 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 230 | HOH | 0 | -0.050 | -0.027 | 37.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 244 | HOH | 0 | -0.050 | -0.048 | 40.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 246 | HOH | 0 | -0.004 | 0.000 | 26.412 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 250 | HOH | 0 | 0.016 | -0.002 | 41.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 255 | HOH | 0 | -0.043 | -0.033 | 30.507 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 263 | HOH | 0 | -0.022 | -0.020 | 10.614 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 279 | HOH | 0 | 0.033 | 0.024 | 34.243 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 307 | HOH | 0 | -0.037 | -0.021 | 42.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 310 | HOH | 0 | -0.016 | -0.011 | 16.919 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 313 | HOH | 0 | -0.002 | -0.035 | 29.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 317 | HOH | 0 | 0.037 | 0.027 | 14.333 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 321 | HOH | 0 | -0.060 | -0.044 | 20.452 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 332 | HOH | 0 | -0.042 | -0.028 | 29.963 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 338 | HOH | 0 | -0.028 | -0.016 | 14.321 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 343 | HOH | 0 | -0.055 | -0.049 | 18.061 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 348 | HOH | 0 | -0.039 | -0.028 | 21.150 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 355 | HOH | 0 | 0.014 | 0.010 | 29.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 360 | HOH | 0 | -0.032 | -0.022 | 34.697 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 361 | HOH | 0 | -0.054 | -0.048 | 38.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 369 | HOH | 0 | -0.011 | -0.012 | 39.295 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 370 | HOH | 0 | 0.007 | -0.016 | 9.134 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 412 | HOH | 0 | 0.028 | 0.020 | 8.009 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 414 | HOH | 0 | -0.031 | -0.024 | 13.157 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 425 | HOH | 0 | -0.052 | -0.042 | 19.233 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 435 | HOH | 0 | -0.030 | -0.016 | 25.991 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 437 | HOH | 0 | -0.017 | -0.026 | 25.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 453 | HOH | 0 | -0.036 | -0.027 | 39.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 456 | HOH | 0 | -0.050 | -0.025 | 23.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 462 | HOH | 0 | -0.045 | -0.027 | 30.030 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 465 | HOH | 0 | -0.041 | -0.025 | 33.040 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 470 | HOH | 0 | -0.033 | -0.032 | 33.659 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 474 | HOH | 0 | -0.067 | -0.046 | 31.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 477 | HOH | 0 | -0.021 | -0.014 | 14.767 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 487 | HOH | 0 | -0.074 | -0.057 | 31.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 497 | HOH | 0 | -0.060 | -0.058 | 43.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 520 | HOH | 0 | 0.025 | 0.017 | 19.956 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 524 | HOH | 0 | -0.049 | -0.047 | 23.961 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 525 | HOH | 0 | 0.019 | 0.017 | 37.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 526 | HOH | 0 | -0.081 | -0.072 | 42.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 533 | HOH | 0 | -0.029 | -0.023 | 40.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 534 | HOH | 0 | -0.042 | -0.031 | 14.183 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 554 | HOH | 0 | -0.040 | -0.043 | 39.903 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 574 | HOH | 0 | -0.028 | -0.028 | 38.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 577 | HOH | 0 | 0.025 | 0.019 | 4.262 | -0.171 | -0.130 | 0.000 | -0.017 | -0.024 | 0.000 |
220 | A | 587 | HOH | 0 | -0.040 | -0.041 | 29.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 600 | HOH | 0 | -0.023 | -0.029 | 30.147 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 618 | HOH | 0 | 0.037 | 0.021 | 11.399 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 634 | HOH | 0 | 0.024 | 0.023 | 28.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 641 | HOH | 0 | 0.023 | 0.020 | 31.960 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 667 | HOH | 0 | -0.037 | -0.030 | 19.525 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 674 | HOH | 0 | -0.054 | -0.030 | 33.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 704 | HOH | 0 | -0.023 | -0.011 | 41.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 723 | HOH | 0 | -0.037 | -0.041 | 28.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 729 | HOH | 0 | -0.036 | -0.026 | 11.700 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 745 | HOH | 0 | -0.016 | -0.015 | 7.300 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 759 | HOH | 0 | -0.034 | -0.021 | 37.197 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 760 | HOH | 0 | -0.060 | -0.060 | 41.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 778 | HOH | 0 | -0.060 | -0.053 | 15.353 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 783 | HOH | 0 | -0.013 | -0.009 | 3.059 | 0.256 | 0.173 | 0.287 | 0.164 | -0.368 | -0.003 |
235 | B | 163 | HOH | 0 | 0.018 | 0.013 | 34.246 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 178 | HOH | 0 | 0.038 | 0.021 | 28.930 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 181 | HOH | 0 | -0.050 | -0.029 | 33.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 521 | HOH | 0 | -0.025 | -0.017 | 36.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | C | 168 | HOH | 0 | -0.039 | -0.022 | 28.273 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 166 | HOH | 0 | -0.017 | -0.012 | 28.276 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 174 | HOH | 0 | 0.030 | 0.019 | 30.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 210 | HOH | 0 | -0.034 | -0.023 | 29.886 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 334 | HOH | 0 | -0.050 | -0.025 | 31.773 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |