![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: PKGV3
Calculation Name: 2LIS-A-Xray17
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2LIS
Chain ID: A
UniProt ID: P04552
Base Structure: X-ray
Registration Date: 2018-06-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | Apo structure with with a 3 angstrom solvent shell. |
Procedure | Auto-FMO protocol ver. 1.20180227 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 239 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1518607.937614 |
---|---|
FMO2-HF: Nuclear repulsion | 1455444.329781 |
FMO2-HF: Total energy | -63163.607832 |
FMO2-MP2: Total energy | -63343.932721 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F001762/ligand_interaction/ligand_F001762.png)
Ligand Interaction
![ligand interaction](./Kdata/F001762/ligand_interaction/ligand_interaction_F001762.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:3:ACE)
Summations of interaction energy for
fragment #1(A:3: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. |
0.759 | 1.789 | -0.013 | -0.444 | -0.573 | 0 |
Interaction energy analysis for fragmet #1(A:3: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 | 5 | TYR | 0 | 0.065 | 0.043 | 3.834 | 0.471 | 1.501 | -0.013 | -0.444 | -0.573 | 0.000 |
4 | A | 6 | VAL | 0 | -0.026 | -0.011 | 6.861 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 7 | GLU | -1 | -0.769 | -0.804 | 9.928 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 8 | PRO | 0 | 0.024 | 0.026 | 13.229 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 9 | LYS | 1 | 0.946 | 0.959 | 15.825 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 10 | PHE | 0 | 0.073 | 0.031 | 19.134 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 11 | LEU | 0 | 0.027 | 0.029 | 22.419 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 12 | ASN | 0 | 0.043 | 0.039 | 21.498 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 13 | LYS | 1 | 0.881 | 0.943 | 20.967 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 14 | ALA | 0 | 0.067 | 0.025 | 22.885 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 15 | PHE | 0 | 0.024 | 0.014 | 25.322 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 16 | GLU | -1 | -0.714 | -0.832 | 25.311 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 17 | VAL | 0 | -0.024 | -0.013 | 26.042 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 18 | ALA | 0 | -0.006 | -0.002 | 28.594 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 19 | LEU | 0 | -0.009 | -0.001 | 30.274 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 20 | LYS | 1 | 0.801 | 0.888 | 27.432 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 21 | VAL | 0 | 0.004 | 0.009 | 31.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 22 | GLN | 0 | 0.041 | 0.029 | 34.340 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 23 | ILE | 0 | 0.037 | 0.020 | 35.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 24 | ILE | 0 | 0.020 | 0.013 | 34.711 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 25 | ALA | 0 | -0.011 | 0.012 | 38.325 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 26 | GLY | 0 | 0.006 | 0.004 | 40.240 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 27 | PHE | 0 | 0.019 | 0.003 | 40.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 28 | ASP | -1 | -0.699 | -0.818 | 41.282 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 29 | ARG | 1 | 0.856 | 0.919 | 41.336 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 30 | GLY | 0 | 0.063 | 0.043 | 46.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 31 | LEU | 0 | 0.026 | 0.020 | 45.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 32 | VAL | 0 | -0.028 | -0.006 | 47.362 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 33 | LYS | 1 | 0.936 | 0.967 | 49.920 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 34 | TRP | 0 | 0.008 | -0.009 | 51.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 35 | LEU | 0 | 0.000 | -0.004 | 49.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 36 | ARG | 1 | 0.925 | 0.973 | 53.640 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 37 | VAL | 0 | 0.047 | 0.036 | 55.976 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 38 | HIS | 0 | 0.051 | 0.046 | 55.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 39 | GLY | 0 | 0.011 | 0.010 | 55.013 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 40 | ARG | 1 | 0.908 | 0.929 | 55.803 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 41 | THR | 0 | -0.041 | -0.008 | 58.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 42 | LEU | 0 | 0.022 | 0.023 | 52.902 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 43 | SER | 0 | 0.043 | 0.009 | 53.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 44 | THR | 0 | 0.018 | -0.011 | 49.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 45 | VAL | 0 | 0.040 | 0.015 | 48.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 46 | GLN | 0 | 0.015 | 0.011 | 48.523 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 47 | LYS | 1 | 0.913 | 0.961 | 49.317 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 48 | LYS | 1 | 0.860 | 0.932 | 44.659 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 49 | ALA | 0 | 0.042 | 0.027 | 44.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 50 | LEU | 0 | 0.014 | 0.011 | 45.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 51 | TYR | 0 | -0.013 | -0.001 | 42.457 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 52 | PHE | 0 | 0.008 | 0.012 | 38.381 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 53 | VAL | 0 | 0.001 | -0.002 | 40.668 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 54 | ASN | 0 | 0.011 | 0.029 | 41.406 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 55 | ARG | 1 | 0.791 | 0.872 | 36.686 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 56 | ARG | 1 | 0.903 | 0.943 | 35.467 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 57 | TYR | 0 | 0.008 | 0.001 | 38.329 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 58 | MET | 0 | 0.004 | 0.003 | 33.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 59 | GLN | 0 | -0.028 | -0.013 | 32.308 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 60 | THR | 0 | -0.026 | -0.017 | 34.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 61 | HIS | 1 | 0.895 | 0.966 | 37.139 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 62 | TRP | 0 | 0.014 | 0.017 | 29.070 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 63 | ALA | 0 | 0.056 | 0.027 | 33.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 64 | ASN | 0 | 0.025 | 0.006 | 33.952 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 65 | TYR | 0 | 0.031 | 0.006 | 35.535 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 66 | MET | 0 | 0.028 | 0.018 | 29.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 67 | LEU | 0 | -0.013 | 0.019 | 33.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 68 | TRP | 0 | -0.027 | -0.003 | 35.488 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 69 | ILE | 0 | 0.006 | -0.015 | 32.420 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 70 | ASN | 0 | 0.042 | 0.019 | 30.175 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 71 | LYS | 1 | 0.939 | 0.988 | 33.397 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 72 | LYS | 1 | 0.881 | 0.948 | 36.732 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 73 | ILE | 0 | 0.000 | -0.013 | 30.588 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 74 | ASP | -1 | -0.843 | -0.909 | 32.426 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 75 | ALA | 0 | -0.058 | -0.014 | 34.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 76 | LEU | 0 | -0.091 | -0.037 | 33.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 77 | GLY | 0 | 0.057 | 0.045 | 36.127 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 78 | ARG | 1 | 0.855 | 0.950 | 33.027 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 79 | THR | 0 | 0.026 | 0.014 | 26.773 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 80 | PRO | 0 | -0.014 | 0.023 | 28.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 81 | VAL | 0 | 0.031 | 0.011 | 28.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 82 | VAL | 0 | 0.046 | 0.010 | 28.126 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 83 | GLY | 0 | 0.025 | 0.013 | 29.855 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 84 | ASP | -1 | -0.706 | -0.824 | 32.532 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 85 | TYR | 0 | 0.040 | 0.012 | 28.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 86 | THR | 0 | -0.025 | 0.000 | 32.901 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 87 | ARG | 1 | 0.921 | 0.964 | 34.911 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 88 | LEU | 0 | 0.032 | 0.010 | 34.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 89 | GLY | 0 | 0.053 | 0.026 | 35.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 90 | ALA | 0 | -0.044 | -0.017 | 36.753 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 91 | GLU | -1 | -0.801 | -0.888 | 39.852 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 92 | ILE | 0 | 0.008 | -0.007 | 37.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 93 | GLY | 0 | 0.015 | 0.007 | 40.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 94 | ARG | 1 | 0.945 | 0.992 | 41.632 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 95 | ARG | 1 | 0.886 | 0.941 | 44.424 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 96 | ILE | 0 | -0.033 | 0.002 | 42.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 97 | ASP | -1 | -0.819 | -0.891 | 45.774 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 98 | MET | 0 | -0.005 | -0.011 | 44.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 99 | ALA | 0 | 0.010 | 0.000 | 48.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 100 | TYR | 0 | 0.037 | 0.042 | 51.543 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 101 | PHE | 0 | 0.013 | 0.000 | 45.559 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 102 | TYR | 0 | -0.022 | -0.057 | 45.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 103 | ASP | -1 | -0.704 | -0.806 | 51.561 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 104 | PHE | 0 | 0.032 | 0.024 | 51.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 105 | LEU | 0 | -0.035 | -0.019 | 48.443 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 106 | LYS | 1 | 0.908 | 0.963 | 53.068 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 107 | ASP | -1 | -0.887 | -0.954 | 55.732 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 108 | LYS | 1 | 0.900 | 0.949 | 56.214 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 109 | ASN | 0 | -0.033 | -0.011 | 56.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 110 | MET | 0 | 0.020 | 0.017 | 51.725 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 111 | ILE | 0 | -0.019 | 0.003 | 49.711 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 112 | PRO | 0 | 0.006 | 0.014 | 46.160 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 113 | LYS | 1 | 1.005 | 1.010 | 48.550 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 114 | TYR | 0 | -0.023 | -0.035 | 42.669 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 115 | LEU | 0 | 0.041 | 0.012 | 42.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 116 | PRO | 0 | 0.085 | 0.026 | 39.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 117 | TYR | 0 | 0.052 | 0.017 | 36.775 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 118 | MET | 0 | -0.016 | 0.020 | 37.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 119 | GLU | -1 | -0.770 | -0.849 | 39.342 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 120 | GLU | -1 | -0.899 | -0.937 | 32.195 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 121 | ILE | 0 | -0.010 | -0.017 | 34.348 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 122 | ASN | 0 | -0.030 | -0.044 | 35.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 123 | ARG | 1 | 0.901 | 0.961 | 36.386 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 124 | MET | 0 | -0.010 | 0.046 | 30.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 125 | ARG | 1 | 0.923 | 0.942 | 26.435 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 126 | PRO | 0 | 0.052 | 0.019 | 31.782 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 127 | ALA | 0 | 0.001 | -0.006 | 28.187 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 128 | ASP | -1 | -0.796 | -0.876 | 26.757 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 129 | VAL | 0 | 0.017 | 0.028 | 28.473 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 130 | PRO | 0 | 0.017 | 0.019 | 27.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 131 | VAL | 0 | 0.025 | 0.040 | 27.658 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 132 | LYS | 1 | 0.956 | 0.973 | 27.197 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 133 | TYR | 0 | -0.010 | -0.019 | 25.030 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 134 | MET | 0 | 0.030 | 0.005 | 27.877 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 135 | NME | 0 | 0.024 | 0.029 | 30.026 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 2002 | HOH | 0 | 0.019 | 0.010 | 31.978 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 2003 | HOH | 0 | -0.025 | -0.031 | 46.481 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 2006 | HOH | 0 | 0.031 | 0.017 | 43.002 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 2008 | HOH | 0 | -0.062 | -0.038 | 45.861 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 2009 | HOH | 0 | 0.004 | 0.000 | 32.980 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 2010 | HOH | 0 | -0.007 | -0.014 | 39.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 2011 | HOH | 0 | -0.033 | -0.022 | 42.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 2012 | HOH | 0 | -0.030 | -0.021 | 52.645 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 2013 | HOH | 0 | 0.048 | 0.027 | 23.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 2015 | HOH | 0 | -0.025 | -0.019 | 28.322 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 2016 | HOH | 0 | -0.030 | -0.026 | 25.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 2017 | HOH | 0 | -0.046 | -0.031 | 32.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 2018 | HOH | 0 | -0.004 | -0.005 | 49.494 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 2019 | HOH | 0 | -0.002 | 0.000 | 50.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 2021 | HOH | 0 | -0.071 | -0.048 | 24.188 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 2023 | HOH | 0 | -0.064 | -0.041 | 55.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 2024 | HOH | 0 | -0.027 | -0.034 | 44.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 2026 | HOH | 0 | 0.050 | 0.027 | 32.639 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 2029 | HOH | 0 | 0.034 | 0.016 | 31.864 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 2030 | HOH | 0 | -0.030 | -0.021 | 49.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 2031 | HOH | 0 | -0.032 | -0.021 | 33.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 2032 | HOH | 0 | 0.008 | -0.003 | 54.806 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 2033 | HOH | 0 | 0.038 | 0.030 | 48.211 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 2034 | HOH | 0 | -0.015 | -0.011 | 40.972 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 2035 | HOH | 0 | 0.041 | 0.029 | 53.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 2036 | HOH | 0 | -0.011 | -0.014 | 33.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 2037 | HOH | 0 | -0.006 | -0.011 | 29.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 2039 | HOH | 0 | -0.035 | -0.026 | 36.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 2040 | HOH | 0 | -0.007 | -0.003 | 34.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 2042 | HOH | 0 | 0.045 | 0.025 | 27.140 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 2044 | HOH | 0 | -0.031 | -0.028 | 49.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 2045 | HOH | 0 | -0.004 | -0.007 | 46.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 2046 | HOH | 0 | -0.012 | -0.006 | 43.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 2047 | HOH | 0 | -0.007 | -0.015 | 48.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 2048 | HOH | 0 | -0.043 | -0.021 | 40.024 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 2049 | HOH | 0 | -0.035 | -0.025 | 39.051 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 2051 | HOH | 0 | -0.017 | -0.012 | 45.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 2052 | HOH | 0 | -0.065 | -0.055 | 31.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 2054 | HOH | 0 | -0.004 | -0.005 | 51.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 2059 | HOH | 0 | -0.009 | -0.014 | 56.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 2060 | HOH | 0 | -0.003 | -0.003 | 39.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 2061 | HOH | 0 | 0.039 | 0.033 | 56.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 2062 | HOH | 0 | -0.012 | -0.004 | 41.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 2064 | HOH | 0 | -0.012 | -0.014 | 32.879 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 2065 | HOH | 0 | 0.009 | -0.005 | 25.941 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 2066 | HOH | 0 | -0.054 | -0.034 | 57.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 2068 | HOH | 0 | -0.057 | -0.063 | 57.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 2069 | HOH | 0 | -0.022 | -0.020 | 49.350 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 2072 | HOH | 0 | -0.029 | -0.019 | 25.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 2075 | HOH | 0 | -0.004 | -0.009 | 24.176 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 2077 | HOH | 0 | 0.041 | 0.049 | 7.779 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 2078 | HOH | 0 | 0.014 | 0.009 | 48.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 2084 | HOH | 0 | 0.004 | -0.002 | 41.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 2086 | HOH | 0 | -0.002 | -0.003 | 61.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 2087 | HOH | 0 | -0.059 | -0.036 | 36.055 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 2089 | HOH | 0 | -0.025 | -0.022 | 47.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 2091 | HOH | 0 | -0.017 | -0.022 | 8.870 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 2093 | HOH | 0 | -0.041 | -0.035 | 36.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 2095 | HOH | 0 | -0.029 | -0.015 | 39.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 2099 | HOH | 0 | -0.024 | -0.015 | 56.646 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 2104 | HOH | 0 | 0.042 | 0.024 | 41.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 2105 | HOH | 0 | -0.067 | -0.048 | 41.735 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 2106 | HOH | 0 | -0.009 | -0.001 | 22.857 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 2107 | HOH | 0 | -0.001 | 0.011 | 48.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 2108 | HOH | 0 | 0.029 | 0.020 | 30.610 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 2109 | HOH | 0 | -0.028 | -0.024 | 29.446 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 2110 | HOH | 0 | 0.013 | -0.010 | 49.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 2111 | HOH | 0 | -0.069 | -0.049 | 34.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 2115 | HOH | 0 | -0.016 | -0.009 | 10.375 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 2116 | HOH | 0 | -0.103 | -0.108 | 9.417 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 2117 | HOH | 0 | 0.046 | 0.024 | 11.093 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 2118 | HOH | 0 | -0.021 | -0.013 | 20.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 2122 | HOH | 0 | 0.015 | 0.005 | 33.867 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 2128 | HOH | 0 | -0.001 | -0.001 | 52.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 2130 | HOH | 0 | 0.001 | -0.003 | 43.511 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 2131 | HOH | 0 | 0.088 | 0.092 | 46.604 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 2132 | HOH | 0 | 0.027 | 0.023 | 35.020 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 2133 | HOH | 0 | -0.031 | -0.023 | 38.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 2134 | HOH | 0 | -0.034 | -0.028 | 30.127 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 2135 | HOH | 0 | -0.037 | -0.027 | 36.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 2138 | HOH | 0 | 0.002 | -0.008 | 60.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 2140 | HOH | 0 | -0.033 | -0.025 | 14.624 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 2141 | HOH | 0 | 0.001 | 0.000 | 18.586 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 2143 | HOH | 0 | -0.003 | 0.003 | 20.996 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 2146 | HOH | 0 | -0.031 | -0.032 | 13.618 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 2154 | HOH | 0 | -0.033 | -0.019 | 25.264 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 2155 | HOH | 0 | 0.001 | 0.016 | 39.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 2160 | HOH | 0 | 0.027 | 0.011 | 48.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 2161 | HOH | 0 | 0.008 | 0.017 | 59.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 2162 | HOH | 0 | -0.086 | -0.068 | 58.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 2165 | HOH | 0 | 0.008 | 0.027 | 56.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 2167 | HOH | 0 | -0.044 | -0.066 | 45.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 2169 | HOH | 0 | 0.018 | 0.008 | 31.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 2172 | HOH | 0 | 0.015 | 0.005 | 39.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 2175 | HOH | 0 | -0.047 | -0.034 | 52.122 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 2184 | HOH | 0 | -0.031 | -0.026 | 39.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 2190 | HOH | 0 | -0.026 | -0.021 | 24.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 2206 | HOH | 0 | -0.014 | -0.017 | 27.995 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 2240 | HOH | 0 | -0.038 | -0.023 | 60.092 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 2241 | HOH | 0 | -0.003 | -0.015 | 34.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 2245 | HOH | 0 | -0.020 | -0.016 | 42.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 2248 | HOH | 0 | -0.002 | -0.004 | 57.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 2259 | HOH | 0 | -0.028 | -0.020 | 13.816 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 2268 | HOH | 0 | 0.009 | 0.013 | 57.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 2271 | HOH | 0 | 0.020 | 0.012 | 62.592 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 2278 | HOH | 0 | -0.056 | -0.084 | 34.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |