![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 5J89Z
Calculation Name: 2W6R-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2W6R
Chain ID: A
UniProt ID: Q9X0C6
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 233 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2826093.774995 |
---|---|
FMO2-HF: Nuclear repulsion | 2736954.764898 |
FMO2-HF: Total energy | -89139.010097 |
FMO2-MP2: Total energy | -89399.541761 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F036206/ligand_interaction/ligand_F036206.png)
Ligand Interaction
![ligand interaction](./Kdata/F036206/ligand_interaction/ligand_interaction_F036206.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-3.792 | 0.049000000000006 | 4.136 | -3.125 | -4.851 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | ARG | 1 | 0.820 | 0.891 | 2.216 | -7.400 | -5.595 | 3.551 | -2.033 | -3.324 | 0.007 |
4 | A | 4 | VAL | 0 | 0.023 | 0.018 | 4.750 | 0.057 | 0.152 | -0.001 | -0.014 | -0.080 | 0.000 |
5 | A | 5 | VAL | 0 | 0.000 | -0.001 | 8.184 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | 0.028 | 0.003 | 10.319 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | -0.037 | -0.013 | 13.990 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | -0.015 | -0.008 | 16.667 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ASP | -1 | -0.855 | -0.916 | 19.407 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | ALA | 0 | -0.004 | -0.021 | 22.527 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LYS | 1 | 0.886 | 0.951 | 25.214 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | ARG | 1 | 0.839 | 0.908 | 28.620 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | -0.093 | -0.057 | 31.581 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.867 | -0.926 | 34.172 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.047 | -0.022 | 35.168 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | GLU | -1 | -0.902 | -0.939 | 31.862 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | PHE | 0 | -0.001 | -0.002 | 26.715 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | MET | 0 | -0.002 | 0.032 | 28.167 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | 0.051 | 0.021 | 23.472 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | -0.050 | 0.002 | 25.457 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.041 | 0.003 | 24.491 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | HIS | 0 | -0.027 | -0.020 | 26.037 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | SER | 0 | 0.042 | 0.011 | 25.239 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLY | 0 | 0.090 | 0.043 | 26.112 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | LYS | 1 | 0.916 | 0.954 | 27.405 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | LYS | 1 | 0.872 | 0.956 | 29.595 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ASN | 0 | 0.087 | 0.049 | 29.343 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | THR | 0 | -0.060 | -0.077 | 26.384 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.021 | 0.010 | 29.732 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ILE | 0 | -0.009 | 0.002 | 25.752 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | LEU | 0 | 0.031 | 0.017 | 27.776 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.013 | -0.020 | 21.568 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ARG | 1 | 0.883 | 0.933 | 23.262 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.823 | -0.914 | 23.764 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | TRP | 0 | -0.024 | -0.024 | 19.929 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | 0.035 | 0.017 | 18.287 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | VAL | 0 | 0.032 | 0.023 | 18.329 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | GLU | -1 | -0.906 | -0.958 | 19.280 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | VAL | 0 | -0.007 | -0.009 | 15.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLU | -1 | -0.739 | -0.833 | 14.747 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LYS | 1 | 0.832 | 0.921 | 15.337 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.842 | 0.927 | 17.069 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | GLY | 0 | 0.005 | 0.007 | 13.766 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | -0.082 | -0.028 | 11.665 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLY | 0 | 0.025 | 0.009 | 7.836 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.799 | -0.890 | 7.073 | 2.003 | 2.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ILE | 0 | 0.028 | 0.017 | 9.837 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.028 | 0.002 | 13.345 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | LEU | 0 | 0.003 | 0.000 | 14.867 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | THR | 0 | 0.004 | -0.008 | 18.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | SER | 0 | -0.017 | -0.030 | 20.991 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | ILE | 0 | -0.004 | -0.010 | 24.387 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASP | -1 | -0.848 | -0.926 | 26.979 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | ARG | 1 | 0.902 | 0.952 | 26.094 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | ASP | -1 | -0.899 | -0.945 | 24.241 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | GLY | 0 | -0.062 | -0.005 | 26.392 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | THR | 0 | 0.002 | -0.027 | 28.260 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LYS | 1 | 0.870 | 0.940 | 28.072 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | SER | 0 | 0.020 | -0.011 | 29.633 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLY | 0 | 0.031 | 0.029 | 26.966 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | TYR | 0 | -0.019 | -0.041 | 20.082 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ASP | -1 | -0.757 | -0.855 | 24.259 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | THR | 0 | 0.003 | -0.012 | 24.350 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.943 | -0.960 | 25.278 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | MET | 0 | 0.002 | 0.016 | 23.067 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | ILE | 0 | -0.025 | -0.016 | 19.591 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | ARG | 1 | 0.958 | 0.974 | 21.655 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | -0.035 | -0.019 | 24.105 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | VAL | 0 | 0.016 | -0.007 | 18.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ARG | 1 | 0.781 | 0.879 | 14.729 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | PRO | 0 | -0.034 | -0.026 | 19.647 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LEU | 0 | -0.082 | -0.029 | 21.223 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | THR | 0 | -0.021 | -0.006 | 15.717 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.050 | -0.061 | 14.416 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | -0.054 | -0.008 | 10.682 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | PRO | 0 | 0.020 | 0.015 | 7.907 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | ILE | 0 | 0.000 | 0.006 | 11.123 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.051 | -0.030 | 10.240 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ALA | 0 | 0.018 | 0.002 | 14.172 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | SER | 0 | 0.007 | -0.008 | 17.858 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | GLY | 0 | 0.093 | 0.050 | 19.822 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | GLY | 0 | -0.004 | -0.012 | 23.469 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | ALA | 0 | -0.012 | 0.005 | 22.716 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | -0.093 | -0.056 | 24.787 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | LYS | 1 | 0.899 | 0.969 | 26.561 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | MET | 0 | 0.051 | 0.029 | 23.006 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLU | -1 | -0.817 | -0.932 | 23.820 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | 0.021 | 0.032 | 24.726 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | PHE | 0 | 0.043 | 0.016 | 19.435 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | 0.026 | 0.016 | 20.681 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | GLU | -1 | -0.937 | -0.986 | 22.873 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ALA | 0 | -0.040 | -0.015 | 20.240 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PHE | 0 | -0.021 | -0.006 | 15.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.036 | -0.014 | 19.770 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ALA | 0 | -0.112 | -0.062 | 22.537 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.040 | 0.020 | 19.330 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ALA | 0 | -0.035 | 0.003 | 16.588 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | ASP | -1 | -0.743 | -0.851 | 11.916 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | LYS | 1 | 0.783 | 0.882 | 6.906 | -1.406 | -1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ALA | 0 | 0.028 | 0.022 | 13.806 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | LEU | 0 | -0.017 | 0.009 | 15.501 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | ALA | 0 | -0.023 | 0.008 | 17.180 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ALA | 0 | -0.005 | -0.003 | 19.856 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | SER | 0 | 0.006 | -0.015 | 22.687 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | VAL | 0 | 0.004 | 0.022 | 22.343 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | PHE | 0 | -0.045 | -0.038 | 24.594 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | HIS | 0 | 0.017 | -0.002 | 27.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PHE | 0 | -0.030 | -0.011 | 26.643 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ARG | 1 | 0.895 | 0.953 | 25.718 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLU | -1 | -0.857 | -0.920 | 26.526 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | ILE | 0 | -0.083 | -0.050 | 26.096 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.743 | -0.866 | 24.987 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | MET | 0 | -0.001 | 0.027 | 19.904 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | ARG | 1 | 0.915 | 0.950 | 20.671 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | GLU | -1 | -0.923 | -0.943 | 21.834 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | LEU | 0 | 0.011 | 0.008 | 19.019 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LYS | 1 | 0.925 | 0.972 | 13.817 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | GLU | -1 | -0.912 | -0.947 | 17.889 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | TYR | 0 | 0.005 | -0.001 | 20.399 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.048 | -0.005 | 15.611 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | LYS | 1 | 0.826 | 0.879 | 16.241 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | LYS | 1 | 0.861 | 0.959 | 18.699 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | HIS | 0 | -0.001 | -0.019 | 21.006 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.061 | 0.040 | 19.288 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | GLY | 0 | -0.026 | -0.007 | 17.129 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | SER | 0 | 0.029 | -0.007 | 12.275 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.000 | 0.013 | 10.033 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLN | 0 | -0.012 | 0.008 | 10.686 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.011 | -0.002 | 11.094 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | VAL | 0 | 0.019 | 0.006 | 13.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | VAL | 0 | 0.009 | -0.004 | 11.535 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | VAL | 0 | 0.018 | -0.004 | 13.996 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ALA | 0 | 0.022 | 0.026 | 15.505 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ILE | 0 | -0.056 | -0.030 | 16.832 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ASP | -1 | -0.841 | -0.913 | 18.029 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ALA | 0 | -0.006 | -0.026 | 20.014 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.901 | 0.955 | 21.674 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.753 | 0.817 | 20.509 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | -0.076 | -0.053 | 26.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | ASP | -1 | -0.888 | -0.939 | 29.427 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | -0.045 | -0.023 | 28.080 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.890 | -0.930 | 26.803 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | PHE | 0 | 0.009 | -0.002 | 20.860 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | MET | 0 | -0.026 | 0.005 | 24.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | VAL | 0 | 0.067 | 0.036 | 22.082 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | PHE | 0 | -0.045 | -0.026 | 24.071 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | THR | 0 | 0.053 | 0.023 | 24.603 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | HIS | 0 | -0.031 | -0.035 | 26.692 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | SER | 0 | 0.063 | 0.036 | 25.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | GLY | 0 | 0.066 | 0.011 | 25.876 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | LYS | 1 | 0.849 | 0.930 | 26.462 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | LYS | 1 | 0.911 | 0.973 | 29.451 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASN | 0 | 0.092 | 0.062 | 29.039 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | THR | 0 | -0.050 | -0.052 | 27.248 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | -0.011 | -0.002 | 29.791 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ILE | 0 | -0.027 | 0.000 | 25.878 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | LEU | 0 | 0.057 | 0.017 | 25.287 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | LEU | 0 | -0.016 | -0.017 | 18.190 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ARG | 1 | 0.918 | 0.949 | 20.982 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | ASP | -1 | -0.861 | -0.930 | 21.643 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TRP | 0 | 0.003 | -0.004 | 20.922 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | VAL | 0 | 0.016 | 0.009 | 16.281 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | VAL | 0 | 0.032 | 0.019 | 18.293 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.887 | -0.929 | 20.285 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | VAL | 0 | 0.041 | -0.006 | 16.723 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.768 | -0.831 | 15.195 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LYS | 1 | 0.905 | 0.958 | 17.471 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ARG | 1 | 0.726 | 0.828 | 20.543 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | GLY | 0 | 0.005 | 0.000 | 18.287 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | ALA | 0 | 0.006 | 0.011 | 15.537 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLY | 0 | -0.029 | -0.022 | 12.742 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLU | -1 | -0.781 | -0.889 | 8.093 | 1.713 | 1.713 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ILE | 0 | 0.025 | 0.016 | 10.794 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LEU | 0 | -0.031 | -0.011 | 11.370 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | LEU | 0 | 0.004 | -0.006 | 12.891 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | THR | 0 | 0.009 | -0.005 | 14.605 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | SER | 0 | -0.049 | -0.041 | 17.256 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ILE | 0 | 0.007 | -0.012 | 19.137 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | ASP | -1 | -0.832 | -0.901 | 22.343 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ARG | 1 | 0.902 | 0.955 | 19.180 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ASP | -1 | -0.876 | -0.934 | 20.434 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | GLY | 0 | -0.050 | -0.011 | 21.328 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | THR | 0 | -0.051 | -0.032 | 22.088 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | LYS | 1 | 0.866 | 0.945 | 21.017 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | SER | 0 | 0.008 | -0.015 | 21.769 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | GLY | 0 | 0.007 | -0.003 | 17.518 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | TYR | 0 | -0.029 | -0.044 | 12.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ASP | -1 | -0.706 | -0.792 | 15.723 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | THR | 0 | 0.016 | -0.004 | 13.777 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | GLU | -1 | -0.896 | -0.930 | 15.366 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | MET | 0 | 0.004 | 0.021 | 16.782 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ILE | 0 | -0.030 | -0.015 | 10.623 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ARG | 1 | 0.965 | 0.975 | 13.474 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | PHE | 0 | -0.041 | -0.016 | 14.818 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | VAL | 0 | 0.003 | -0.013 | 13.637 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | ARG | 1 | 0.815 | 0.890 | 7.687 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | PRO | 0 | -0.040 | -0.008 | 12.747 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | LEU | 0 | -0.064 | -0.022 | 15.318 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.050 | -0.031 | 12.375 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | THR | 0 | -0.051 | -0.058 | 12.107 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | LEU | 0 | -0.070 | -0.019 | 10.280 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | PRO | 0 | 0.003 | 0.015 | 5.444 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ILE | 0 | -0.010 | -0.005 | 7.281 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ILE | 0 | 0.000 | -0.009 | 7.395 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | ALA | 0 | 0.015 | 0.010 | 9.273 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | SER | 0 | 0.014 | 0.008 | 11.330 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLY | 0 | 0.083 | 0.049 | 14.487 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | GLY | 0 | 0.029 | -0.005 | 17.153 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | ALA | 0 | -0.059 | 0.002 | 15.309 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | GLY | 0 | -0.030 | -0.043 | 17.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | LYS | 1 | 0.891 | 0.958 | 17.958 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | MET | 0 | 0.058 | 0.043 | 12.662 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | GLU | -1 | -0.813 | -0.942 | 13.075 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | HIS | 0 | -0.010 | 0.006 | 13.338 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | PHE | 0 | 0.013 | 0.001 | 10.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | LEU | 0 | 0.014 | 0.015 | 8.446 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | GLU | -1 | -0.921 | -0.963 | 8.848 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | ALA | 0 | 0.000 | 0.002 | 9.853 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.002 | 0.003 | 4.879 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.017 | 0.005 | 6.982 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ALA | 0 | -0.096 | -0.051 | 8.379 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | GLY | 0 | 0.019 | 0.007 | 8.214 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ALA | 0 | -0.052 | -0.020 | 7.078 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | ASP | -1 | -0.799 | -0.900 | 3.088 | -0.176 | 0.520 | 0.068 | -0.220 | -0.543 | 0.000 |
225 | A | 225 | ALA | 0 | -0.030 | -0.018 | 3.102 | 3.311 | 4.518 | 0.519 | -0.858 | -0.868 | -0.007 |
226 | A | 226 | ALA | 0 | -0.003 | 0.005 | 5.923 | -0.807 | -0.769 | -0.001 | 0.000 | -0.036 | 0.000 |
227 | A | 227 | LEU | 0 | 0.018 | 0.006 | 9.292 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ALA | 0 | -0.028 | 0.006 | 12.311 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ALA | 0 | 0.078 | 0.039 | 15.420 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | SER | 0 | -0.010 | -0.001 | 18.571 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | VAL | 0 | -0.059 | -0.028 | 16.916 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | PHE | 0 | -0.006 | -0.002 | 14.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | HIS | 0 | -0.003 | 0.005 | 17.843 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |