![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: ZY14N
Calculation Name: 2FPH-X-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2FPH
Chain ID: X
UniProt ID: Q8DNW3
Base Structure: X-ray
Registration Date: 2023-06-19
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 | OptHSide |
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 | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1722712.568097 |
---|---|
FMO2-HF: Nuclear repulsion | 1656300.552577 |
FMO2-HF: Total energy | -66412.01552 |
FMO2-MP2: Total energy | -66609.47559 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020696/ligand_interaction/ligand_F020696.png)
Ligand Interaction
![ligand interaction](./Kdata/F020696/ligand_interaction/ligand_interaction_F020696.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(X:5:GLY)
Summations of interaction energy for
fragment #1(X:5:GLY)
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. |
-0.77 | 1.763 | 0.284 | -1.301 | -1.516 | 0.001 |
Interaction energy analysis for fragmet #1(X:5:GLY)
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 | X | 7 | TYR | 0 | 0.037 | 0.016 | 2.934 | -0.420 | 2.113 | 0.284 | -1.301 | -1.516 | 0.001 |
4 | X | 8 | GLN | 0 | -0.015 | -0.004 | 6.326 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | X | 9 | HIS | 0 | 0.011 | 0.006 | 10.013 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 10 | PHE | 0 | 0.026 | 0.011 | 10.365 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 11 | SER | 0 | -0.025 | -0.030 | 14.197 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 12 | ILE | 0 | 0.005 | -0.028 | 17.960 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 13 | GLU | -1 | -0.934 | -0.959 | 20.833 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 14 | ASP | -1 | -0.755 | -0.852 | 16.659 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 15 | ARG | 1 | 0.914 | 0.964 | 18.568 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 16 | PRO | 0 | 0.058 | 0.031 | 19.619 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 17 | PHE | 0 | -0.015 | -0.007 | 16.225 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 18 | LEU | 0 | 0.019 | -0.001 | 13.576 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 19 | ASP | -1 | -0.906 | -0.954 | 17.005 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 20 | LYS | 1 | 0.834 | 0.911 | 19.614 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 21 | GLY | 0 | -0.003 | 0.000 | 16.507 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 22 | MET | 0 | 0.020 | 0.007 | 14.271 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 23 | GLU | -1 | -0.902 | -0.934 | 16.945 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 24 | TRP | 0 | -0.041 | -0.039 | 18.371 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 25 | ILE | 0 | 0.040 | 0.021 | 12.524 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 26 | LYS | 1 | 0.933 | 0.987 | 16.719 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 27 | LYS | 1 | 0.845 | 0.914 | 19.286 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 28 | VAL | 0 | 0.015 | 0.036 | 17.583 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 29 | GLU | -1 | -0.935 | -0.973 | 15.804 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 30 | ASP | -1 | -0.928 | -0.963 | 19.308 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 31 | SER | 0 | -0.088 | -0.070 | 22.702 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 32 | TYR | 0 | 0.034 | 0.025 | 19.703 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 33 | ALA | 0 | -0.010 | 0.002 | 22.206 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 34 | PRO | 0 | 0.046 | 0.015 | 20.834 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 35 | PHE | 0 | -0.056 | -0.017 | 20.343 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 36 | LEU | 0 | 0.014 | 0.026 | 20.822 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 37 | THR | 0 | -0.031 | -0.009 | 19.361 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 38 | PRO | 0 | -0.052 | -0.036 | 22.670 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 39 | PHE | 0 | 0.062 | 0.049 | 23.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 40 | ILE | 0 | -0.077 | -0.050 | 18.608 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | X | 41 | ASN | 0 | 0.058 | 0.039 | 21.030 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 42 | PRO | 0 | 0.151 | 0.052 | 19.141 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | X | 43 | HIS | 0 | -0.077 | -0.044 | 16.201 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 44 | GLN | 0 | 0.025 | 0.002 | 16.257 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 45 | GLU | -1 | -0.824 | -0.902 | 15.538 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 46 | LYS | 1 | 0.875 | 0.943 | 12.396 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 47 | LEU | 0 | -0.053 | -0.016 | 11.710 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 48 | LEU | 0 | 0.026 | 0.009 | 11.871 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 49 | LYS | 1 | 0.822 | 0.909 | 10.420 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 50 | ILE | 0 | -0.042 | -0.007 | 6.760 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 51 | LEU | 0 | -0.011 | 0.007 | 7.370 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 52 | ALA | 0 | 0.043 | 0.018 | 9.488 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 53 | LYS | 1 | 0.908 | 0.955 | 5.020 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 54 | THR | 0 | -0.103 | -0.060 | 5.548 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 55 | TYR | 0 | -0.026 | -0.023 | 6.494 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 56 | GLY | 0 | 0.027 | 0.052 | 8.691 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 57 | LEU | 0 | -0.062 | -0.041 | 9.254 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 58 | ALA | 0 | 0.020 | 0.014 | 11.345 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 59 | CYS | 0 | -0.031 | -0.027 | 12.428 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 60 | SER | 0 | -0.022 | 0.013 | 14.334 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 61 | SER | 0 | 0.012 | -0.024 | 16.945 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 62 | SER | 0 | 0.076 | 0.031 | 18.541 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 63 | GLY | 0 | 0.030 | 0.018 | 20.573 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 64 | GLU | -1 | -0.880 | -0.932 | 14.903 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 65 | PHE | 0 | -0.055 | -0.026 | 19.808 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 66 | VAL | 0 | -0.019 | -0.008 | 23.471 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 67 | SER | 0 | -0.027 | -0.008 | 23.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 68 | SER | 0 | -0.036 | -0.033 | 23.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 69 | GLU | -1 | -0.933 | -0.963 | 23.123 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 70 | TYR | 0 | -0.122 | -0.059 | 22.694 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 71 | VAL | 0 | -0.003 | 0.016 | 19.466 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 72 | ARG | 1 | 0.854 | 0.938 | 22.602 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 73 | VAL | 0 | -0.016 | -0.025 | 16.334 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 74 | LEU | 0 | 0.034 | 0.031 | 18.949 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 75 | LEU | 0 | -0.025 | -0.027 | 14.509 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 76 | TYR | 0 | 0.016 | -0.016 | 16.325 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 77 | PRO | 0 | 0.010 | 0.013 | 16.322 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 78 | ASP | -1 | -0.889 | -0.952 | 14.993 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 79 | TYR | 0 | -0.123 | -0.069 | 17.926 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 80 | PHE | 0 | -0.013 | 0.004 | 20.596 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 81 | GLN | 0 | 0.027 | -0.010 | 20.219 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 82 | PRO | 0 | -0.090 | -0.018 | 19.697 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 83 | GLU | -1 | -0.920 | -0.958 | 22.966 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 84 | PHE | 0 | -0.009 | -0.016 | 25.344 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 85 | SER | 0 | 0.020 | 0.003 | 26.562 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 86 | ASP | -1 | -0.835 | -0.913 | 24.895 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 87 | PHE | 0 | -0.029 | -0.024 | 20.632 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 88 | GLU | -1 | -0.912 | -0.955 | 25.966 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 89 | ILE | 0 | -0.040 | -0.028 | 25.709 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 90 | SER | 0 | -0.039 | -0.037 | 30.216 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 91 | LEU | 0 | -0.030 | -0.007 | 32.979 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 92 | GLN | 0 | -0.001 | -0.018 | 34.650 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 93 | GLU | -1 | -0.803 | -0.892 | 37.989 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 94 | ILE | 0 | -0.050 | -0.036 | 38.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 95 | VAL | 0 | -0.008 | 0.002 | 42.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 96 | TYR | 0 | -0.036 | -0.032 | 45.641 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 97 | SER | 0 | -0.001 | 0.008 | 44.592 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 98 | ASN | 0 | 0.079 | 0.027 | 39.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 99 | LYS | 1 | 0.827 | 0.877 | 44.242 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 100 | PHE | 0 | -0.016 | -0.013 | 41.456 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 101 | GLU | -1 | -0.742 | -0.879 | 34.349 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 102 | TYR | 0 | 0.029 | 0.009 | 37.235 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 103 | LEU | 0 | -0.064 | -0.029 | 39.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 104 | THR | 0 | 0.105 | 0.048 | 38.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 105 | HIS | 0 | 0.074 | 0.042 | 33.071 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 106 | ALA | 0 | -0.026 | -0.021 | 37.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 107 | LYS | 1 | 0.775 | 0.892 | 40.511 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 108 | ILE | 0 | 0.064 | 0.042 | 36.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 109 | LEU | 0 | -0.028 | -0.002 | 34.564 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 110 | GLY | 0 | 0.095 | 0.040 | 38.543 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 111 | THR | 0 | -0.240 | -0.095 | 42.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 112 | VAL | 0 | 0.047 | 0.026 | 44.535 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 113 | ILE | 0 | -0.081 | -0.042 | 47.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 114 | ASN | 0 | -0.057 | -0.028 | 46.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 115 | GLN | 0 | 0.052 | 0.005 | 45.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 116 | LEU | 0 | 0.033 | 0.024 | 40.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 117 | GLY | 0 | 0.057 | 0.059 | 40.474 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 118 | ILE | 0 | -0.055 | -0.022 | 35.213 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 119 | GLU | -1 | -0.885 | -0.954 | 32.359 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 120 | ARG | 1 | 1.006 | 0.981 | 26.307 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 121 | LYS | 1 | 0.867 | 0.955 | 23.537 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 122 | LEU | 0 | -0.029 | -0.005 | 28.596 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 123 | PHE | 0 | -0.039 | -0.024 | 30.820 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 124 | GLY | 0 | 0.029 | 0.008 | 28.436 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 125 | ASP | -1 | -0.779 | -0.895 | 27.468 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 126 | ILE | 0 | -0.048 | -0.028 | 30.236 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 127 | LEU | 0 | -0.022 | -0.002 | 30.577 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 128 | VAL | 0 | -0.028 | -0.036 | 34.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 129 | ASP | -1 | -0.861 | -0.933 | 35.591 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 130 | GLU | -1 | -0.922 | -0.936 | 38.662 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 131 | GLU | -1 | -0.932 | -0.967 | 42.089 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 132 | ARG | 1 | 0.888 | 0.935 | 40.906 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 133 | ALA | 0 | 0.010 | 0.006 | 39.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 134 | GLN | 0 | 0.019 | 0.001 | 35.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 135 | ILE | 0 | -0.028 | -0.014 | 34.037 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 136 | MET | 0 | 0.015 | 0.045 | 28.386 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 137 | ILE | 0 | -0.024 | -0.017 | 31.911 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 138 | ASN | 0 | 0.059 | 0.022 | 30.346 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 139 | GLN | 0 | 0.016 | 0.007 | 31.608 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 140 | GLN | 0 | -0.050 | -0.035 | 31.030 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 141 | PHE | 0 | -0.064 | -0.039 | 32.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 142 | LEU | 0 | 0.047 | 0.033 | 36.666 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 143 | LEU | 0 | 0.009 | 0.010 | 38.624 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 144 | LEU | 0 | -0.005 | 0.011 | 38.981 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 145 | PHE | 0 | 0.042 | 0.000 | 35.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 146 | GLN | 0 | -0.023 | -0.028 | 40.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 147 | ASP | -1 | -0.916 | -0.967 | 43.298 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 148 | GLY | 0 | -0.067 | -0.039 | 44.109 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 149 | LEU | 0 | -0.003 | -0.006 | 40.557 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 150 | LYS | 1 | 0.874 | 0.937 | 44.371 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 151 | LYS | 1 | 0.910 | 0.949 | 47.329 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 152 | ILE | 0 | 0.048 | 0.053 | 43.482 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 153 | GLY | 0 | 0.025 | 0.014 | 46.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 154 | ARG | 1 | 0.855 | 0.908 | 49.098 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 155 | ILE | 0 | -0.032 | 0.011 | 47.718 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 156 | PRO | 0 | -0.006 | 0.000 | 49.594 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 157 | VAL | 0 | 0.005 | 0.010 | 44.814 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 158 | SER | 0 | 0.004 | -0.017 | 46.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 159 | LEU | 0 | -0.013 | 0.021 | 39.986 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 160 | GLU | -1 | -0.886 | -0.927 | 42.372 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 161 | GLU | -1 | -0.827 | -0.890 | 36.614 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 162 | ARG | 1 | 0.761 | 0.866 | 37.971 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 163 | PRO | 0 | 0.041 | 0.016 | 35.675 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 164 | PHE | 0 | 0.060 | 0.012 | 30.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 165 | THR | 0 | -0.028 | -0.026 | 32.542 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | X | 166 | GLU | -1 | -0.933 | -0.952 | 34.296 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 167 | LYS | 1 | 0.853 | 0.944 | 29.659 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 168 | ILE | 0 | -0.002 | -0.001 | 34.126 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | X | 169 | ASP | -1 | -0.882 | -0.934 | 31.062 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |