![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 6681Z
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 | 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 | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1723314.772118 |
---|---|
FMO2-HF: Nuclear repulsion | 1656904.453452 |
FMO2-HF: Total energy | -66410.318666 |
FMO2-MP2: Total energy | -66607.88015 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020697/ligand_interaction/ligand_F020697.png)
Ligand Interaction
![ligand interaction](./Kdata/F020697/ligand_interaction/ligand_interaction_F020697.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. |
-0.072 | 2.108 | 0.067 | -1.031 | -1.216 | 0.002 |
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 | 0.038 | 0.009 | 3.329 | -0.023 | 2.157 | 0.067 | -1.031 | -1.216 | 0.002 |
4 | X | 8 | GLN | 0 | -0.023 | -0.010 | 6.324 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | X | 9 | HIS | 0 | 0.006 | 0.002 | 10.012 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 10 | PHE | 0 | 0.026 | 0.015 | 10.108 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 11 | SER | 0 | -0.014 | -0.005 | 14.140 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 12 | ILE | 0 | 0.014 | -0.021 | 17.897 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 13 | GLU | -1 | -0.938 | -0.968 | 20.766 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 14 | ASP | -1 | -0.767 | -0.882 | 16.250 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 15 | ARG | 1 | 0.914 | 0.967 | 18.580 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 16 | PRO | 0 | 0.060 | 0.029 | 19.598 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 17 | PHE | 0 | -0.029 | -0.010 | 16.677 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 18 | LEU | 0 | 0.026 | -0.005 | 13.827 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 19 | ASP | -1 | -0.900 | -0.944 | 17.038 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 20 | LYS | 1 | 0.911 | 0.960 | 19.633 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 21 | GLY | 0 | -0.023 | -0.011 | 16.596 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 22 | MET | 0 | 0.022 | 0.010 | 13.996 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 23 | GLU | -1 | -0.954 | -0.970 | 17.000 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 24 | TRP | 0 | -0.048 | -0.045 | 18.488 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 25 | ILE | 0 | 0.048 | 0.020 | 12.825 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 26 | LYS | 1 | 0.959 | 0.993 | 16.833 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 27 | LYS | 1 | 0.917 | 0.969 | 19.368 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 28 | VAL | 0 | 0.004 | 0.030 | 17.969 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 29 | GLU | -1 | -0.955 | -0.982 | 15.420 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 30 | ASP | -1 | -0.966 | -0.995 | 19.417 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 31 | SER | 0 | -0.100 | -0.077 | 22.855 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 32 | TYR | 0 | 0.032 | 0.022 | 19.984 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 33 | ALA | 0 | -0.012 | -0.007 | 22.362 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 34 | PRO | 0 | 0.040 | 0.016 | 21.039 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 35 | PHE | 0 | -0.049 | -0.012 | 20.481 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 36 | LEU | 0 | 0.009 | 0.022 | 21.022 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 37 | THR | 0 | -0.044 | -0.014 | 19.600 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 38 | PRO | 0 | -0.038 | -0.027 | 22.849 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 39 | PHE | 0 | 0.062 | 0.041 | 23.841 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 40 | ILE | 0 | -0.113 | -0.054 | 18.645 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | X | 41 | ASN | 0 | 0.055 | 0.033 | 21.071 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 42 | PRO | 0 | 0.174 | 0.064 | 19.138 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | X | 43 | HIS | 0 | -0.121 | -0.061 | 16.294 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 44 | GLN | 0 | 0.020 | 0.004 | 16.253 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 45 | GLU | -1 | -0.799 | -0.878 | 15.581 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 46 | LYS | 1 | 0.910 | 0.954 | 12.674 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 47 | LEU | 0 | -0.034 | -0.013 | 11.706 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 48 | LEU | 0 | 0.017 | 0.009 | 11.979 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 49 | LYS | 1 | 0.902 | 0.961 | 10.339 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 50 | ILE | 0 | -0.043 | -0.007 | 6.793 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 51 | LEU | 0 | -0.017 | -0.006 | 7.490 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 52 | ALA | 0 | 0.042 | 0.021 | 9.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 53 | LYS | 1 | 0.920 | 0.967 | 5.196 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 54 | THR | 0 | -0.106 | -0.052 | 5.602 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 55 | TYR | 0 | -0.023 | -0.018 | 6.565 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 56 | GLY | 0 | 0.029 | 0.051 | 8.853 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 57 | LEU | 0 | -0.061 | -0.040 | 9.411 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 58 | ALA | 0 | 0.036 | 0.021 | 11.562 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 59 | CYS | 0 | -0.047 | -0.033 | 12.779 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 60 | SER | 0 | -0.003 | 0.022 | 14.537 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 61 | SER | 0 | -0.042 | -0.055 | 17.051 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 62 | SER | 0 | 0.085 | 0.036 | 18.537 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 63 | GLY | 0 | 0.026 | 0.015 | 20.568 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 64 | GLU | -1 | -0.942 | -0.978 | 15.508 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 65 | PHE | 0 | -0.055 | -0.024 | 19.805 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 66 | VAL | 0 | -0.031 | -0.012 | 23.469 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 67 | SER | 0 | -0.021 | -0.011 | 23.497 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 68 | SER | 0 | -0.038 | -0.031 | 23.499 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 69 | GLU | -1 | -0.923 | -0.955 | 23.121 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 70 | TYR | 0 | -0.135 | -0.064 | 22.691 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 71 | VAL | 0 | -0.006 | 0.014 | 19.462 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 72 | ARG | 1 | 0.851 | 0.930 | 22.706 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 73 | VAL | 0 | -0.015 | -0.018 | 16.505 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 74 | LEU | 0 | 0.041 | 0.023 | 19.178 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 75 | LEU | 0 | -0.028 | -0.024 | 14.735 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 76 | TYR | 0 | 0.004 | -0.015 | 16.551 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 77 | PRO | 0 | 0.011 | 0.015 | 16.534 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 78 | ASP | -1 | -0.877 | -0.949 | 15.312 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 79 | TYR | 0 | -0.133 | -0.068 | 18.145 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 80 | PHE | 0 | -0.022 | 0.004 | 20.824 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 81 | GLN | 0 | 0.044 | -0.008 | 20.468 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 82 | PRO | 0 | -0.096 | -0.014 | 19.777 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 83 | GLU | -1 | -0.917 | -0.961 | 23.128 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 84 | PHE | 0 | -0.018 | -0.019 | 25.350 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 85 | SER | 0 | -0.002 | -0.010 | 26.559 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 86 | ASP | -1 | -0.775 | -0.881 | 25.166 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 87 | PHE | 0 | -0.038 | -0.029 | 20.667 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 88 | GLU | -1 | -0.966 | -0.987 | 26.106 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 89 | ILE | 0 | -0.042 | -0.028 | 25.770 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 90 | SER | 0 | 0.007 | 0.012 | 30.212 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 91 | LEU | 0 | -0.023 | -0.001 | 33.004 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 92 | GLN | 0 | 0.001 | -0.010 | 34.647 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 93 | GLU | -1 | -0.801 | -0.913 | 37.986 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 94 | ILE | 0 | -0.042 | -0.031 | 39.011 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 95 | VAL | 0 | -0.014 | 0.001 | 42.319 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 96 | TYR | 0 | -0.032 | -0.026 | 45.638 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 97 | SER | 0 | 0.017 | 0.011 | 44.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 98 | ASN | 0 | 0.108 | 0.100 | 39.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 99 | LYS | 1 | 0.826 | 0.880 | 44.239 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 100 | PHE | 0 | -0.010 | 0.000 | 41.436 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 101 | GLU | -1 | -0.735 | -0.858 | 33.904 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 102 | TYR | 0 | 0.015 | -0.002 | 36.964 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 103 | LEU | 0 | -0.069 | -0.042 | 39.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 104 | THR | 0 | 0.061 | -0.050 | 38.409 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 105 | HIS | 0 | 0.104 | 0.059 | 33.363 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 106 | ALA | 0 | -0.029 | -0.025 | 37.785 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 107 | LYS | 1 | 0.757 | 0.887 | 40.507 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 108 | ILE | 0 | 0.070 | 0.055 | 36.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 109 | LEU | 0 | -0.023 | -0.003 | 34.774 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 110 | GLY | 0 | 0.094 | 0.042 | 38.588 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 111 | THR | 0 | -0.236 | -0.097 | 42.309 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 112 | VAL | 0 | 0.024 | 0.010 | 44.667 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 113 | ILE | 0 | -0.083 | -0.043 | 47.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 114 | ASN | 0 | -0.040 | -0.017 | 46.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 115 | GLN | 0 | 0.050 | -0.018 | 45.290 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 116 | LEU | 0 | 0.026 | 0.022 | 41.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 117 | GLY | 0 | 0.058 | 0.063 | 40.608 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 118 | ILE | 0 | -0.063 | -0.025 | 35.422 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 119 | GLU | -1 | -0.882 | -0.957 | 32.618 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 120 | ARG | 1 | 1.007 | 0.989 | 26.009 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 121 | LYS | 1 | 0.881 | 0.947 | 23.364 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 122 | LEU | 0 | -0.027 | 0.002 | 28.765 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 123 | PHE | 0 | -0.040 | -0.027 | 30.890 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 124 | GLY | 0 | 0.019 | 0.003 | 28.435 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 125 | ASP | -1 | -0.761 | -0.882 | 27.621 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 126 | ILE | 0 | -0.056 | -0.041 | 30.233 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 127 | LEU | 0 | 0.015 | 0.023 | 30.751 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 128 | VAL | 0 | -0.050 | -0.052 | 34.654 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 129 | ASP | -1 | -0.841 | -0.902 | 35.814 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 130 | GLU | -1 | -0.931 | -0.965 | 38.660 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 131 | GLU | -1 | -1.019 | -1.041 | 42.087 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 132 | ARG | 1 | 0.939 | 0.991 | 41.076 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 133 | ALA | 0 | 0.022 | 0.016 | 39.147 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 134 | GLN | 0 | 0.016 | 0.003 | 35.741 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 135 | ILE | 0 | -0.040 | -0.017 | 34.281 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 136 | MET | 0 | -0.001 | 0.041 | 29.163 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 137 | ILE | 0 | -0.013 | -0.009 | 31.908 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 138 | ASN | 0 | 0.046 | 0.016 | 30.241 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 139 | GLN | 0 | 0.007 | -0.009 | 31.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 140 | GLN | 0 | -0.010 | 0.009 | 31.844 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 141 | PHE | 0 | -0.056 | -0.041 | 32.706 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 142 | LEU | 0 | 0.064 | 0.037 | 36.862 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 143 | LEU | 0 | 0.011 | 0.009 | 38.792 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 144 | LEU | 0 | -0.021 | 0.008 | 39.041 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 145 | PHE | 0 | 0.033 | -0.007 | 35.552 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 146 | GLN | 0 | -0.035 | -0.039 | 40.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 147 | ASP | -1 | -0.926 | -0.968 | 43.294 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 148 | GLY | 0 | -0.054 | -0.022 | 44.227 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 149 | LEU | 0 | 0.000 | -0.004 | 40.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 150 | LYS | 1 | 0.928 | 0.970 | 44.367 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 151 | LYS | 1 | 0.895 | 0.940 | 47.310 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 152 | ILE | 0 | 0.020 | 0.056 | 43.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 153 | GLY | 0 | 0.038 | 0.015 | 46.771 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 154 | ARG | 1 | 0.857 | 0.905 | 49.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 155 | ILE | 0 | -0.036 | 0.015 | 47.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 156 | PRO | 0 | -0.002 | -0.001 | 49.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 157 | VAL | 0 | 0.015 | 0.011 | 44.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 158 | SER | 0 | -0.042 | -0.040 | 46.731 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 159 | LEU | 0 | 0.004 | 0.017 | 39.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 160 | GLU | -1 | -0.917 | -0.957 | 42.369 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 161 | GLU | -1 | -0.862 | -0.931 | 37.014 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 162 | ARG | 1 | 0.849 | 0.955 | 37.645 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 163 | PRO | 0 | 0.045 | 0.013 | 35.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 164 | PHE | 0 | 0.072 | 0.011 | 30.128 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 165 | THR | 0 | -0.030 | -0.021 | 32.540 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | X | 166 | GLU | -1 | -0.982 | -1.003 | 34.294 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 167 | LYS | 1 | 0.865 | 0.969 | 28.846 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 168 | ILE | 0 | -0.018 | -0.014 | 34.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | X | 169 | ASP | -1 | -0.908 | -0.953 | 30.842 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |