![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVGR2
Calculation Name: 2GZ4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2GZ4
Chain ID: A
UniProt ID: Q7D028
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 | 200 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2245793.646394 |
---|---|
FMO2-HF: Nuclear repulsion | 2167417.868818 |
FMO2-HF: Total energy | -78375.777576 |
FMO2-MP2: Total energy | -78602.506707 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037165/ligand_interaction/ligand_F037165.png)
Ligand Interaction
![ligand interaction](./Kdata/F037165/ligand_interaction/ligand_interaction_F037165.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:6:SER)
Summations of interaction energy for
fragment #1(A:6:SER)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
1.859 | 3.779 | -0.011 | -0.954 | -0.955 | 0.005 |
Interaction energy analysis for fragmet #1(A:6:SER)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 8 | ARG | 1 | 0.923 | 0.951 | 3.815 | 1.225 | 3.145 | -0.011 | -0.954 | -0.955 | 0.005 |
4 | A | 9 | ALA | 0 | 0.054 | 0.026 | 6.320 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 10 | TRP | 0 | 0.023 | 0.002 | 8.109 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 11 | GLN | 0 | -0.021 | -0.013 | 10.678 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 12 | ARG | 1 | 0.863 | 0.926 | 11.750 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 13 | MET | 0 | 0.008 | 0.023 | 14.273 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 14 | LEU | 0 | 0.011 | -0.009 | 18.036 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 15 | SER | 0 | -0.051 | -0.034 | 20.226 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 16 | GLY | 0 | 0.018 | 0.020 | 18.327 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 17 | ARG | 1 | 0.912 | 0.971 | 17.468 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 18 | ARG | 1 | 0.918 | 0.939 | 12.201 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 19 | LEU | 0 | 0.059 | 0.056 | 15.512 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 20 | ASP | -1 | -0.884 | -0.948 | 12.553 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 21 | LEU | 0 | -0.009 | -0.015 | 11.008 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 22 | LEU | 0 | -0.038 | -0.022 | 11.926 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 23 | ASP | -1 | -0.993 | -0.994 | 14.844 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 24 | PRO | 0 | -0.017 | 0.018 | 16.724 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 25 | SER | 0 | 0.069 | 0.032 | 18.244 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 26 | PRO | 0 | 0.030 | -0.009 | 20.552 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 27 | LEU | 0 | -0.039 | -0.025 | 22.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 28 | ASP | -1 | -0.914 | -0.940 | 18.170 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 29 | VAL | 0 | -0.094 | -0.036 | 21.106 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 30 | GLU | -1 | -0.835 | -0.930 | 23.348 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 31 | ILE | 0 | 0.038 | 0.022 | 25.415 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 32 | ALA | 0 | 0.008 | 0.007 | 26.720 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 33 | ASP | -1 | -0.776 | -0.879 | 21.893 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 34 | ILE | 0 | 0.004 | -0.001 | 23.718 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 35 | ALA | 0 | 0.017 | 0.012 | 25.281 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 36 | HIS | 0 | -0.031 | -0.008 | 23.531 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 37 | GLY | 0 | 0.024 | 0.012 | 23.209 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 38 | LEU | 0 | 0.039 | 0.008 | 23.984 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 39 | ALA | 0 | -0.012 | 0.009 | 26.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 40 | ARG | 1 | 0.833 | 0.900 | 24.686 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 41 | VAL | 0 | -0.025 | 0.015 | 22.928 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 42 | ALA | 0 | 0.020 | 0.013 | 25.560 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 43 | ARG | 1 | 0.905 | 0.959 | 27.469 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 44 | TRP | 0 | -0.050 | -0.043 | 30.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 45 | ASN | 0 | -0.030 | -0.018 | 26.997 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 46 | GLY | 0 | 0.025 | 0.017 | 28.548 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 47 | GLN | 0 | -0.041 | 0.002 | 30.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 48 | THR | 0 | -0.025 | -0.033 | 33.299 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 49 | ARG | 1 | 0.880 | 0.945 | 35.693 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 50 | GLY | 0 | 0.035 | 0.001 | 38.230 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 51 | ASP | -1 | -0.925 | -0.948 | 36.534 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 52 | HIS | 0 | -0.052 | -0.021 | 33.684 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 53 | ALA | 0 | 0.037 | 0.011 | 30.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 54 | PHE | 0 | 0.031 | 0.015 | 32.083 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 55 | THR | 0 | -0.004 | -0.004 | 29.648 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 56 | VAL | 0 | 0.042 | 0.008 | 27.083 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 57 | ALA | 0 | -0.006 | 0.004 | 30.091 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 58 | GLN | 0 | 0.033 | 0.004 | 31.540 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 59 | HIS | 1 | 0.746 | 0.846 | 32.666 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 60 | CYS | 0 | -0.032 | -0.012 | 31.447 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 61 | LEU | 0 | 0.004 | 0.013 | 34.375 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 62 | ILE | 0 | -0.014 | 0.005 | 37.355 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 63 | VAL | 0 | -0.009 | -0.010 | 35.831 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 64 | GLU | -1 | -0.775 | -0.873 | 37.764 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 65 | THR | 0 | 0.038 | 0.020 | 39.502 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 66 | ILE | 0 | -0.029 | -0.018 | 41.420 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 67 | PHE | 0 | -0.004 | -0.019 | 40.552 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 68 | CYS | 0 | -0.013 | 0.001 | 42.670 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 69 | ARG | 1 | 0.906 | 0.967 | 45.119 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 70 | MET | 0 | -0.060 | -0.043 | 44.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 71 | CYS | 0 | -0.079 | -0.021 | 44.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 72 | PRO | 0 | 0.055 | 0.023 | 47.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 73 | GLY | 0 | -0.037 | -0.011 | 49.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 74 | ALA | 0 | -0.028 | 0.002 | 43.655 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 75 | THR | 0 | -0.032 | -0.021 | 42.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 76 | PRO | 0 | 0.041 | -0.003 | 42.322 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 77 | ASP | -1 | -0.806 | -0.892 | 38.699 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 78 | GLU | -1 | -0.873 | -0.944 | 37.835 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 79 | MET | 0 | -0.025 | -0.005 | 38.596 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 80 | GLN | 0 | 0.001 | -0.006 | 34.401 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 81 | MET | 0 | -0.027 | -0.015 | 33.917 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 82 | ALA | 0 | -0.028 | -0.010 | 34.050 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 83 | LEU | 0 | -0.040 | -0.009 | 33.887 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 84 | LEU | 0 | -0.021 | -0.022 | 30.045 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 85 | HIS | 0 | -0.023 | 0.014 | 29.756 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 86 | ASP | -1 | -0.841 | -0.937 | 28.534 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 87 | ALA | 0 | 0.002 | -0.005 | 26.728 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 88 | PRO | 0 | 0.018 | -0.003 | 23.251 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 89 | GLH | 0 | -0.051 | -0.069 | 22.006 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 90 | TYR | 0 | -0.061 | -0.030 | 21.311 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 91 | VAL | 0 | -0.035 | -0.012 | 16.507 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 92 | ILE | 0 | -0.054 | -0.016 | 17.566 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 93 | GLY | 0 | -0.001 | 0.008 | 19.505 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 94 | ASP | -1 | -0.838 | -0.884 | 21.481 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 95 | MET | 0 | -0.026 | -0.004 | 23.553 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 96 | ILE | 0 | 0.041 | 0.019 | 25.477 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 97 | SER | 0 | 0.008 | -0.026 | 28.523 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 98 | PRO | 0 | 0.025 | 0.013 | 30.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 99 | PHE | 0 | 0.060 | 0.025 | 25.638 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 100 | LYS | 1 | 0.971 | 0.990 | 25.747 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 101 | SER | 0 | -0.085 | -0.054 | 27.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 102 | VAL | 0 | -0.011 | 0.005 | 24.991 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 103 | VAL | 0 | -0.025 | 0.014 | 21.370 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 104 | GLY | 0 | 0.050 | 0.032 | 21.629 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 105 | GLY | 0 | -0.004 | -0.026 | 23.056 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 106 | GLY | 0 | 0.034 | 0.016 | 19.333 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 107 | TYR | 0 | 0.069 | 0.035 | 19.460 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 108 | LYS | 1 | 0.962 | 0.979 | 20.700 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 109 | THR | 0 | -0.053 | -0.026 | 20.965 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 110 | VAL | 0 | 0.039 | 0.023 | 17.256 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 111 | GLU | -1 | -0.891 | -0.956 | 20.087 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 112 | LYS | 1 | 0.926 | 0.962 | 23.061 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 113 | ARG | 1 | 0.922 | 0.954 | 18.283 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 114 | LEU | 0 | 0.030 | 0.014 | 18.705 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 115 | GLU | -1 | -0.831 | -0.910 | 22.466 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 116 | ALA | 0 | -0.012 | 0.005 | 25.153 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 117 | ALA | 0 | -0.006 | -0.002 | 22.285 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 118 | VAL | 0 | 0.013 | -0.008 | 24.323 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 119 | HIS | 0 | -0.051 | -0.035 | 26.315 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 120 | LEU | 0 | 0.003 | -0.006 | 26.677 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 121 | ARG | 1 | 0.804 | 0.925 | 26.264 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 122 | PHE | 0 | -0.019 | -0.014 | 28.236 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 123 | GLY | 0 | 0.045 | 0.030 | 31.602 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 124 | LEU | 0 | -0.040 | -0.011 | 32.522 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 125 | PRO | 0 | 0.016 | -0.003 | 32.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 126 | PRO | 0 | 0.016 | 0.014 | 29.464 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 127 | HIS | 0 | -0.085 | -0.058 | 27.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 128 | ALA | 0 | 0.047 | 0.036 | 31.923 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 129 | SER | 0 | 0.021 | 0.016 | 35.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 130 | ARG | 1 | 0.965 | 0.963 | 36.932 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 131 | GLU | -1 | -0.825 | -0.909 | 38.579 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 132 | LEU | 0 | 0.080 | 0.051 | 37.238 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 133 | LYS | 1 | 0.967 | 0.980 | 32.031 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 134 | ASP | -1 | -0.914 | -0.948 | 37.058 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 135 | ARG | 1 | 0.811 | 0.887 | 39.895 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 136 | ILE | 0 | 0.042 | 0.027 | 35.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 137 | LYS | 1 | 0.929 | 0.972 | 33.690 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 138 | LYS | 1 | 0.843 | 0.904 | 37.692 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 139 | ALA | 0 | 0.054 | 0.031 | 39.750 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 140 | ASP | -1 | -0.895 | -0.930 | 34.448 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 141 | THR | 0 | -0.041 | -0.028 | 37.654 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 142 | VAL | 0 | 0.001 | 0.003 | 39.359 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 143 | ALA | 0 | 0.038 | 0.017 | 38.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 144 | ALA | 0 | -0.035 | -0.016 | 36.912 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 145 | PHE | 0 | 0.011 | 0.008 | 38.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 146 | PHE | 0 | 0.037 | 0.000 | 41.910 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 147 | GLU | -1 | -0.709 | -0.829 | 35.754 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 148 | ALA | 0 | -0.005 | -0.001 | 38.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 149 | THR | 0 | -0.044 | -0.028 | 39.569 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 150 | GLU | -1 | -0.955 | -0.976 | 42.284 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 151 | LEU | 0 | -0.078 | -0.033 | 37.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 152 | ALA | 0 | -0.017 | -0.005 | 36.216 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 153 | GLY | 0 | -0.043 | -0.011 | 37.861 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 154 | PHE | 0 | -0.013 | 0.009 | 36.160 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 155 | SER | 0 | 0.008 | -0.003 | 41.763 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 156 | THR | 0 | 0.062 | 0.006 | 44.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 157 | ALA | 0 | 0.010 | 0.012 | 47.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 158 | GLU | -1 | -0.871 | -0.931 | 41.769 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 159 | ALA | 0 | 0.041 | 0.024 | 42.184 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 160 | GLN | 0 | -0.026 | -0.016 | 43.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 161 | LYS | 1 | 0.888 | 0.946 | 43.607 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 162 | PHE | 0 | -0.036 | -0.022 | 39.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 163 | PHE | 0 | -0.032 | -0.022 | 36.868 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 164 | GLY | 0 | 0.010 | 0.024 | 41.775 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 165 | LEU | 0 | -0.026 | -0.020 | 45.410 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 166 | PRO | 0 | 0.015 | 0.016 | 45.458 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 167 | ARG | 1 | 0.970 | 0.979 | 47.866 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 168 | GLY | 0 | -0.026 | -0.021 | 50.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 169 | ILE | 0 | -0.006 | 0.006 | 45.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 170 | THR | 0 | 0.017 | -0.014 | 49.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 171 | ARG | 1 | 0.998 | 0.993 | 45.078 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 172 | ASP | -1 | -0.938 | -0.968 | 47.199 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 173 | MET | 0 | -0.058 | -0.002 | 47.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 174 | PHE | 0 | 0.008 | 0.003 | 42.661 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 175 | ASP | -1 | -0.895 | -0.938 | 41.714 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 176 | ILE | 0 | -0.025 | -0.019 | 39.694 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 177 | ILE | 0 | 0.001 | -0.007 | 39.631 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 178 | PRO | 0 | -0.002 | 0.008 | 35.509 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 179 | LEU | 0 | -0.012 | 0.002 | 36.259 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 180 | PRO | 0 | 0.032 | 0.014 | 34.165 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 181 | SER | 0 | 0.014 | -0.009 | 29.516 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 182 | THR | 0 | -0.027 | -0.023 | 31.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 183 | GLU | -1 | -0.735 | -0.839 | 33.113 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 184 | ALA | 0 | 0.004 | 0.007 | 32.667 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 185 | GLN | 0 | 0.041 | 0.009 | 28.646 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 186 | ARG | 1 | 0.809 | 0.884 | 32.217 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 187 | LEU | 0 | -0.001 | -0.001 | 35.336 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 188 | PHE | 0 | 0.017 | 0.005 | 30.313 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 189 | ILE | 0 | -0.005 | -0.009 | 30.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 190 | ALA | 0 | 0.038 | 0.029 | 34.244 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 191 | ARG | 1 | 0.815 | 0.887 | 37.379 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 192 | PHE | 0 | 0.047 | 0.013 | 32.615 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 193 | GLU | -1 | -0.891 | -0.960 | 35.827 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 194 | ALA | 0 | -0.030 | -0.013 | 37.839 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 195 | ILE | 0 | -0.028 | -0.020 | 37.932 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 196 | GLU | -1 | -0.808 | -0.886 | 35.946 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 197 | THR | 0 | -0.012 | -0.002 | 39.030 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 198 | LEU | 0 | -0.042 | -0.024 | 42.503 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 199 | ARG | 1 | 0.790 | 0.863 | 35.111 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 200 | VAL | 0 | 0.003 | 0.017 | 41.048 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 201 | THR | 0 | -0.051 | -0.021 | 43.370 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 202 | ARG | 1 | 0.884 | 0.940 | 44.832 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 203 | THR | 0 | -0.038 | -0.017 | 42.657 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 204 | GLY | 0 | -0.004 | 0.020 | 45.288 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 205 | GLY | 0 | -0.028 | -0.018 | 46.093 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |