![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YYQ72
Calculation Name: 4XPU-A-Xray323
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4XPU
Chain ID: A
UniProt ID: P68739
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 210 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2435504.753288 |
---|---|
FMO2-HF: Nuclear repulsion | 2354520.273835 |
FMO2-HF: Total energy | -80984.479453 |
FMO2-MP2: Total energy | -81219.662877 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F016599/ligand_interaction/ligand_F016599.png)
Ligand Interaction
![ligand interaction](./Kdata/F016599/ligand_interaction/ligand_interaction_F016599.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )
Summations of interaction energy for
fragment #1(A:0: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. |
1.886 | 2.758 | -0.004 | -0.38 | -0.487 | -0.001 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | ASP | -1 | -0.812 | -0.891 | 3.868 | -0.163 | 0.709 | -0.004 | -0.380 | -0.487 | -0.001 |
4 | A | 3 | LEU | 0 | 0.043 | 0.010 | 6.562 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 4 | ALA | 0 | -0.028 | -0.028 | 6.634 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 5 | SER | 0 | -0.010 | -0.009 | 7.176 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LEU | 0 | 0.057 | 0.033 | 9.023 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | ARG | 1 | 0.892 | 0.948 | 11.492 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | ALA | 0 | -0.002 | 0.002 | 11.337 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLN | 0 | 0.094 | 0.035 | 12.769 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | GLN | 0 | -0.020 | 0.010 | 14.981 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ILE | 0 | -0.071 | -0.046 | 16.553 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLU | -1 | -0.891 | -0.931 | 16.523 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | 0.026 | 0.002 | 18.823 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | ALA | 0 | -0.032 | -0.030 | 21.000 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | SER | 0 | -0.046 | -0.031 | 21.905 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | SER | 0 | -0.033 | -0.003 | 22.715 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | VAL | 0 | -0.053 | -0.006 | 25.199 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | ILE | 0 | -0.020 | 0.013 | 27.584 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | ARG | 1 | 0.865 | 0.913 | 27.689 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | GLU | -1 | -0.791 | -0.872 | 33.452 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | ASP | -1 | -0.729 | -0.807 | 36.270 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | ARG | 1 | 0.826 | 0.888 | 32.934 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | LEU | 0 | 0.015 | 0.010 | 37.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | ASP | -1 | -0.842 | -0.918 | 38.186 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | LYS | 1 | 0.806 | 0.889 | 41.097 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | ASP | -1 | -0.914 | -0.925 | 43.909 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | PRO | 0 | -0.033 | -0.041 | 45.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | PRO | 0 | -0.008 | -0.006 | 43.118 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | ASP | -1 | -0.833 | -0.903 | 45.124 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | LEU | 0 | -0.070 | -0.042 | 42.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | ILE | 0 | -0.028 | -0.001 | 41.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | ALA | 0 | 0.052 | 0.005 | 37.401 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | GLY | 0 | -0.055 | -0.016 | 37.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | ALA | 0 | -0.021 | -0.019 | 32.763 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ASP | -1 | -0.836 | -0.921 | 33.411 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | VAL | 0 | -0.012 | -0.013 | 27.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | GLY | 0 | -0.011 | 0.002 | 29.254 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | PHE | 0 | -0.074 | -0.037 | 23.444 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | GLU | -1 | -0.767 | -0.877 | 28.624 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | GLN | 0 | 0.005 | -0.013 | 28.537 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | GLY | 0 | 0.006 | 0.006 | 27.836 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | GLY | 0 | -0.031 | -0.013 | 24.741 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | GLU | -1 | -0.898 | -0.935 | 23.434 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | VAL | 0 | -0.014 | 0.002 | 25.031 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | THR | 0 | -0.051 | -0.017 | 24.447 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | ARG | 0 | -0.024 | -0.027 | 26.824 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | ALA | 0 | 0.019 | 0.001 | 29.392 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | ALA | 0 | 0.006 | 0.023 | 31.362 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | MET | 0 | -0.036 | -0.020 | 31.798 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | VAL | 0 | -0.016 | -0.014 | 36.226 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | LEU | 0 | 0.034 | 0.021 | 39.402 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LEU | 0 | -0.035 | -0.021 | 41.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | LYS | 1 | 0.943 | 0.993 | 44.791 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | TYR | 0 | -0.031 | 0.022 | 46.097 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | PRO | 0 | 0.040 | -0.006 | 48.089 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | SER | 0 | -0.066 | -0.035 | 50.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | LEU | 0 | -0.024 | -0.028 | 46.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | GLU | -1 | -0.901 | -0.947 | 48.312 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | LEU | 0 | -0.011 | -0.004 | 44.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | VAL | 0 | -0.022 | -0.012 | 44.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | GLU | -1 | -0.796 | -0.867 | 40.704 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | TYR | 0 | -0.004 | 0.000 | 40.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | LYS | 1 | 0.868 | 0.946 | 36.681 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | VAL | 0 | 0.030 | 0.016 | 34.652 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.021 | 0.021 | 30.498 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | ARG | 1 | 0.831 | 0.893 | 30.093 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | ILE | 0 | 0.001 | 0.006 | 23.843 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | 0.018 | 0.013 | 23.672 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | THR | 0 | -0.056 | -0.045 | 20.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | THR | 0 | 0.013 | 0.010 | 17.308 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | MET | 0 | 0.008 | 0.018 | 14.401 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | PRO | 0 | 0.070 | 0.041 | 14.530 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | TYR | 0 | -0.003 | -0.024 | 16.973 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | ILE | 0 | 0.050 | 0.034 | 12.798 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | PRO | 0 | 0.022 | 0.002 | 17.074 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLY | 0 | -0.040 | -0.023 | 17.781 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | PHE | 0 | 0.018 | -0.007 | 14.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | LEU | 0 | -0.008 | 0.012 | 18.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | SER | 0 | 0.020 | -0.033 | 21.211 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | PHE | 0 | 0.011 | -0.006 | 16.133 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ARG | 1 | 0.850 | 0.934 | 18.755 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | GLU | -1 | -0.875 | -0.952 | 20.595 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | TYR | 0 | 0.042 | 0.010 | 21.375 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | PRO | 0 | 0.004 | -0.006 | 20.574 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | ALA | 0 | 0.042 | 0.033 | 23.476 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | LEU | 0 | -0.004 | -0.007 | 26.694 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | LEU | 0 | -0.007 | 0.005 | 24.453 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | ALA | 0 | 0.037 | 0.014 | 27.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | ALA | 0 | 0.002 | -0.011 | 28.998 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | TRP | 0 | 0.030 | 0.002 | 30.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLU | -1 | -0.969 | -0.992 | 28.834 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | MET | 0 | -0.071 | -0.012 | 32.677 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | LEU | 0 | -0.097 | -0.037 | 35.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | SER | 0 | -0.093 | -0.088 | 37.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | GLN | 0 | 0.006 | -0.012 | 40.306 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | LYS | 1 | 0.893 | 0.962 | 34.054 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | PRO | 0 | -0.036 | 0.000 | 36.730 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | ASP | -1 | -0.762 | -0.899 | 38.269 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | LEU | 0 | -0.054 | -0.030 | 37.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | VAL | 0 | -0.001 | 0.003 | 33.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | PHE | 0 | -0.028 | -0.020 | 36.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | VAL | 0 | 0.034 | -0.004 | 30.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | ASP | -1 | -0.846 | -0.920 | 33.918 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLY | 0 | 0.021 | 0.007 | 30.966 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | HIS | 1 | 0.735 | 0.844 | 29.084 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | GLY | 0 | 0.094 | 0.063 | 29.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | ILE | 0 | 0.063 | 0.028 | 28.123 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | SER | 0 | -0.004 | 0.041 | 28.886 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | HIS | 0 | 0.065 | -0.003 | 22.241 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | PRO | 0 | -0.055 | -0.032 | 23.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | ARG | 1 | 0.812 | 0.895 | 16.890 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ARG | 1 | 0.818 | 0.912 | 22.707 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | LEU | 0 | 0.061 | 0.029 | 20.705 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | GLY | 0 | -0.054 | -0.014 | 23.627 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | VAL | 0 | 0.062 | 0.019 | 25.372 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | ALA | 0 | 0.013 | 0.014 | 26.378 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | SER | 0 | 0.001 | -0.011 | 26.508 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | HIS | 0 | -0.008 | 0.051 | 19.323 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | PHE | 0 | 0.026 | -0.002 | 24.694 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | GLY | 0 | 0.030 | 0.014 | 26.946 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | LEU | 0 | -0.032 | -0.012 | 23.604 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | -0.045 | -0.030 | 21.028 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | VAL | 0 | -0.028 | -0.006 | 25.406 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ASP | -1 | -0.872 | -0.925 | 28.805 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | VAL | 0 | 0.012 | 0.004 | 30.507 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | PRO | 0 | 0.002 | 0.039 | 33.039 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | THR | 0 | -0.019 | -0.037 | 31.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | ILE | 0 | -0.033 | -0.009 | 34.113 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | GLY | 0 | 0.011 | 0.008 | 33.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | VAL | 0 | -0.013 | -0.009 | 33.914 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ALA | 0 | 0.025 | 0.020 | 33.434 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | LYS | 1 | 0.884 | 0.929 | 35.370 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | LYS | 1 | 0.944 | 0.963 | 34.437 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | ARG | 1 | 0.947 | 0.987 | 33.226 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | LEU | 0 | -0.033 | -0.005 | 27.088 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | CYS | 0 | -0.040 | -0.015 | 28.422 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | GLY | 0 | 0.094 | 0.054 | 31.011 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LYS | 1 | 0.891 | 0.927 | 33.532 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | PHE | 0 | 0.037 | 0.016 | 37.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | GLU | -1 | -0.883 | -0.935 | 40.618 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | PRO | 0 | -0.068 | -0.037 | 43.880 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | LEU | 0 | 0.004 | 0.014 | 44.219 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | SER | 0 | 0.062 | 0.037 | 47.411 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | SER | 0 | -0.045 | -0.038 | 50.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLU | -1 | -0.816 | -0.910 | 51.942 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | PRO | 0 | -0.063 | -0.047 | 50.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | GLY | 0 | 0.004 | -0.002 | 49.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | ALA | 0 | 0.012 | 0.032 | 48.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | LEU | 0 | -0.009 | -0.023 | 44.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | ALA | 0 | 0.030 | 0.025 | 43.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | PRO | 0 | 0.027 | 0.020 | 40.500 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | LEU | 0 | -0.090 | -0.042 | 34.030 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | MET | 0 | 0.015 | 0.009 | 36.468 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | ASP | -1 | -0.835 | -0.943 | 30.020 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | LYS | 1 | 0.865 | 0.941 | 27.409 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | GLY | 0 | 0.025 | 0.021 | 32.798 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | GLU | -1 | -0.857 | -0.921 | 30.755 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | GLN | 0 | 0.004 | -0.010 | 34.811 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | LEU | 0 | -0.056 | -0.027 | 30.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | ALA | 0 | -0.018 | -0.030 | 33.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | TRP | 0 | 0.000 | 0.001 | 36.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | VAL | 0 | -0.053 | -0.013 | 39.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | TRP | 0 | 0.102 | 0.040 | 41.282 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | ARG | 1 | 0.802 | 0.901 | 44.213 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | SER | 0 | -0.021 | -0.016 | 45.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | LYS | 1 | 0.917 | 0.946 | 47.453 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ALA | 0 | 0.044 | 0.018 | 49.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | ARG | 1 | 0.947 | 0.960 | 50.873 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | CYS | 0 | -0.018 | 0.024 | 46.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | ASN | 0 | 0.010 | -0.002 | 42.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | PRO | 0 | 0.024 | 0.025 | 41.822 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | LEU | 0 | -0.029 | -0.002 | 40.001 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | PHE | 0 | -0.029 | -0.028 | 35.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | ILE | 0 | 0.028 | 0.026 | 36.316 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | ALA | 0 | -0.007 | -0.011 | 33.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | THR | 0 | 0.005 | 0.034 | 32.651 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | GLY | 0 | 0.022 | -0.005 | 30.852 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | HIS | 0 | 0.045 | 0.003 | 29.086 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | ARG | 1 | 0.823 | 0.925 | 31.445 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | VAL | 0 | 0.019 | 0.020 | 34.350 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 181 | SER | 0 | -0.008 | -0.025 | 35.673 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 182 | VAL | 0 | 0.012 | -0.016 | 36.693 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 183 | ASP | -1 | -0.828 | -0.910 | 38.135 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 184 | SER | 0 | -0.025 | -0.071 | 40.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 185 | ALA | 0 | -0.033 | -0.008 | 37.762 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 186 | LEU | 0 | -0.033 | -0.019 | 39.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 187 | ALA | 0 | 0.016 | 0.017 | 42.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 188 | TRP | 0 | 0.050 | 0.013 | 41.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 189 | VAL | 0 | 0.001 | -0.013 | 40.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 190 | GLN | 0 | -0.033 | -0.030 | 43.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 191 | ARG | 1 | 0.908 | 0.974 | 46.533 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 192 | CYS | 0 | -0.011 | 0.008 | 44.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 193 | MET | 0 | -0.048 | 0.008 | 44.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 194 | LYS | 1 | 1.055 | 1.028 | 48.312 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 195 | GLY | 0 | -0.006 | 0.000 | 50.860 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 196 | TYR | 0 | -0.063 | -0.031 | 47.423 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 197 | ARG | 1 | 0.851 | 0.914 | 40.359 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 198 | LEU | 0 | 0.013 | 0.030 | 40.056 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 199 | PRO | 0 | 0.036 | 0.018 | 41.380 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 200 | GLU | -1 | -0.765 | -0.885 | 43.068 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 201 | PRO | 0 | 0.049 | 0.032 | 40.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 202 | THR | 0 | 0.041 | 0.000 | 36.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 203 | ARG | 1 | 0.790 | 0.897 | 39.557 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 204 | TRP | 0 | 0.001 | -0.014 | 42.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 205 | ALA | 0 | -0.016 | -0.007 | 36.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 206 | ASP | -1 | -0.800 | -0.908 | 37.468 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 207 | ALA | 0 | -0.120 | -0.053 | 39.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 208 | VAL | 0 | -0.054 | -0.016 | 38.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 209 | NME | 0 | -0.025 | 0.016 | 37.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |