![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: V21L1
Calculation Name: 2FPH-X-Xray311
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: 2021-09-06
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. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 165 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1722986.71204 |
---|---|
FMO2-HF: Nuclear repulsion | 1656577.376538 |
FMO2-HF: Total energy | -66409.335502 |
FMO2-MP2: Total energy | -66606.885117 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015498/ligand_interaction/ligand_F015498.png)
Ligand Interaction
![ligand interaction](./Kdata/F015498/ligand_interaction/ligand_interaction_F015498.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. |
0.092 | 2.328 | 0.072 | -1.081 | -1.227 | 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 | 0.039 | 0.009 | 3.310 | 0.093 | 2.329 | 0.072 | -1.081 | -1.227 | 0.002 |
4 | X | 8 | GLN | 0 | -0.023 | -0.010 | 6.329 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | X | 9 | HIS | 0 | 0.006 | 0.001 | 10.016 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | X | 10 | PHE | 0 | 0.026 | 0.016 | 10.088 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | X | 11 | SER | 0 | -0.014 | -0.006 | 14.177 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | X | 12 | ILE | 0 | 0.012 | -0.022 | 17.939 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | X | 13 | GLU | -1 | -0.938 | -0.967 | 20.811 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | X | 14 | ASP | -1 | -0.765 | -0.881 | 16.247 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | X | 15 | ARG | 1 | 0.910 | 0.965 | 18.561 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | X | 16 | PRO | 0 | 0.060 | 0.029 | 19.606 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | X | 17 | PHE | 0 | -0.025 | -0.008 | 16.578 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | X | 18 | LEU | 0 | 0.026 | -0.005 | 13.797 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | X | 19 | ASP | -1 | -0.901 | -0.944 | 17.003 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | X | 20 | LYS | 1 | 0.912 | 0.960 | 19.610 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | X | 21 | GLY | 0 | -0.023 | -0.010 | 16.517 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | X | 22 | MET | 0 | 0.020 | 0.009 | 13.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | X | 23 | GLU | -1 | -0.954 | -0.971 | 16.949 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | X | 24 | TRP | 0 | -0.045 | -0.044 | 18.378 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | X | 25 | ILE | 0 | 0.047 | 0.019 | 12.739 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | X | 26 | LYS | 1 | 0.956 | 0.992 | 16.735 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | X | 27 | LYS | 1 | 0.920 | 0.970 | 19.296 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | X | 28 | VAL | 0 | 0.006 | 0.032 | 17.845 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | X | 29 | GLU | -1 | -0.960 | -0.983 | 15.362 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | X | 30 | ASP | -1 | -0.968 | -0.995 | 19.325 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | X | 31 | SER | 0 | -0.102 | -0.078 | 22.748 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | X | 32 | TYR | 0 | 0.032 | 0.022 | 19.856 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | X | 33 | ALA | 0 | -0.011 | -0.006 | 22.234 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | X | 34 | PRO | 0 | 0.039 | 0.015 | 20.871 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | X | 35 | PHE | 0 | -0.050 | -0.014 | 20.333 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | X | 36 | LEU | 0 | 0.009 | 0.022 | 20.855 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | X | 37 | THR | 0 | -0.046 | -0.015 | 19.453 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | X | 38 | PRO | 0 | -0.040 | -0.028 | 22.697 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | X | 39 | PHE | 0 | 0.067 | 0.045 | 23.690 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | X | 40 | ILE | 0 | -0.113 | -0.055 | 18.574 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | X | 41 | ASN | 0 | 0.058 | 0.035 | 21.078 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | X | 42 | PRO | 0 | 0.177 | 0.066 | 19.144 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | X | 43 | HIS | 0 | -0.123 | -0.062 | 16.300 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | X | 44 | GLN | 0 | 0.017 | 0.002 | 16.260 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | X | 45 | GLU | -1 | -0.798 | -0.877 | 15.587 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | X | 46 | LYS | 1 | 0.914 | 0.955 | 12.680 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | X | 47 | LEU | 0 | -0.039 | -0.016 | 11.713 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | X | 48 | LEU | 0 | 0.015 | 0.009 | 11.883 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | X | 49 | LYS | 1 | 0.905 | 0.962 | 10.345 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | X | 50 | ILE | 0 | -0.045 | -0.008 | 6.728 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | X | 51 | LEU | 0 | -0.017 | -0.007 | 7.385 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | X | 52 | ALA | 0 | 0.041 | 0.022 | 9.502 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | X | 53 | LYS | 1 | 0.925 | 0.969 | 5.014 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | X | 54 | THR | 0 | -0.113 | -0.055 | 5.554 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | X | 55 | TYR | 0 | -0.026 | -0.019 | 6.502 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | X | 56 | GLY | 0 | 0.030 | 0.051 | 8.720 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | X | 57 | LEU | 0 | -0.062 | -0.041 | 9.282 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | X | 58 | ALA | 0 | 0.034 | 0.020 | 11.383 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | X | 59 | CYS | 0 | -0.046 | -0.033 | 12.578 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | X | 60 | SER | 0 | -0.007 | 0.020 | 14.376 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | X | 61 | SER | 0 | -0.043 | -0.057 | 17.056 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | X | 62 | SER | 0 | 0.085 | 0.035 | 18.542 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | X | 63 | GLY | 0 | 0.034 | 0.020 | 20.573 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | X | 64 | GLU | -1 | -0.944 | -0.978 | 15.511 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | X | 65 | PHE | 0 | -0.064 | -0.030 | 19.808 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | X | 66 | VAL | 0 | -0.029 | -0.011 | 23.472 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | X | 67 | SER | 0 | -0.021 | -0.012 | 23.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | X | 68 | SER | 0 | -0.019 | -0.019 | 23.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | X | 69 | GLU | -1 | -0.923 | -0.955 | 23.125 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | X | 70 | TYR | 0 | -0.146 | -0.070 | 22.696 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | X | 71 | VAL | 0 | -0.003 | 0.016 | 19.467 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | X | 72 | ARG | 1 | 0.852 | 0.930 | 22.620 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | X | 73 | VAL | 0 | -0.018 | -0.019 | 16.334 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | X | 74 | LEU | 0 | 0.038 | 0.022 | 18.986 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | X | 75 | LEU | 0 | -0.030 | -0.024 | 14.582 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | X | 76 | TYR | 0 | 0.006 | -0.014 | 16.373 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | X | 77 | PRO | 0 | 0.010 | 0.013 | 16.361 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | X | 78 | ASP | -1 | -0.876 | -0.949 | 15.137 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | X | 79 | TYR | 0 | -0.136 | -0.069 | 17.969 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | X | 80 | PHE | 0 | -0.022 | 0.004 | 20.640 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | X | 81 | GLN | 0 | 0.041 | -0.010 | 20.267 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | X | 82 | PRO | 0 | -0.095 | -0.012 | 19.693 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | X | 83 | GLU | -1 | -0.918 | -0.963 | 23.014 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | X | 84 | PHE | 0 | -0.016 | -0.017 | 25.354 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | X | 85 | SER | 0 | 0.001 | -0.008 | 26.562 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | X | 86 | ASP | -1 | -0.780 | -0.884 | 24.996 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | X | 87 | PHE | 0 | -0.039 | -0.029 | 20.672 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | X | 88 | GLU | -1 | -0.968 | -0.989 | 26.007 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | X | 89 | ILE | 0 | -0.037 | -0.025 | 25.777 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | X | 90 | SER | 0 | 0.003 | 0.008 | 30.217 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | X | 91 | LEU | 0 | -0.014 | 0.006 | 33.007 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | X | 92 | GLN | 0 | -0.006 | -0.015 | 34.652 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | X | 93 | GLU | -1 | -0.794 | -0.909 | 37.991 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | X | 94 | ILE | 0 | -0.045 | -0.033 | 39.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | X | 95 | VAL | 0 | -0.011 | 0.002 | 42.324 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | X | 96 | TYR | 0 | -0.038 | -0.030 | 45.643 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | X | 97 | SER | 0 | 0.018 | 0.011 | 44.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | X | 98 | ASN | 0 | 0.116 | 0.103 | 39.690 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | X | 99 | LYS | 1 | 0.815 | 0.875 | 44.244 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | X | 100 | PHE | 0 | -0.013 | -0.001 | 41.441 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | X | 101 | GLU | -1 | -0.723 | -0.851 | 33.909 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | X | 102 | TYR | 0 | 0.010 | -0.004 | 36.975 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | X | 103 | LEU | 0 | -0.072 | -0.044 | 39.290 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | X | 104 | THR | 0 | 0.060 | -0.049 | 38.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | X | 105 | HIS | 0 | 0.109 | 0.061 | 33.369 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | X | 106 | ALA | 0 | -0.038 | -0.030 | 37.791 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | X | 107 | LYS | 1 | 0.738 | 0.876 | 40.514 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | X | 108 | ILE | 0 | 0.075 | 0.033 | 36.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | X | 109 | LEU | 0 | -0.024 | -0.004 | 34.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | X | 110 | GLY | 0 | 0.089 | 0.038 | 38.561 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | X | 111 | THR | 0 | -0.209 | -0.062 | 42.219 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | X | 112 | VAL | 0 | 0.014 | 0.006 | 44.552 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | X | 113 | ILE | 0 | -0.074 | -0.041 | 47.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | X | 114 | ASN | 0 | -0.036 | -0.016 | 46.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | X | 115 | GLN | 0 | 0.057 | -0.014 | 45.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | X | 116 | LEU | 0 | -0.002 | 0.018 | 41.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | X | 117 | GLY | 0 | 0.065 | 0.066 | 40.491 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | X | 118 | ILE | 0 | -0.064 | -0.025 | 35.284 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | X | 119 | GLU | -1 | -0.881 | -0.958 | 32.498 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | X | 120 | ARG | 1 | 1.006 | 0.990 | 25.913 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | X | 121 | LYS | 1 | 0.881 | 0.948 | 23.257 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | X | 122 | LEU | 0 | -0.031 | -0.001 | 28.621 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | X | 123 | PHE | 0 | -0.041 | -0.028 | 30.835 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | X | 124 | GLY | 0 | 0.019 | 0.002 | 28.441 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | X | 125 | ASP | -1 | -0.750 | -0.876 | 27.626 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | X | 126 | ILE | 0 | -0.067 | -0.048 | 30.238 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | X | 127 | LEU | 0 | 0.023 | 0.031 | 30.753 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | X | 128 | VAL | 0 | -0.060 | -0.058 | 34.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | X | 129 | ASP | -1 | -0.817 | -0.887 | 35.817 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | X | 130 | GLU | -1 | -0.940 | -0.970 | 38.663 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | X | 131 | GLU | -1 | -1.028 | -1.048 | 42.091 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | X | 132 | ARG | 1 | 0.935 | 0.988 | 41.079 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | X | 133 | ALA | 0 | 0.023 | 0.018 | 39.151 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | X | 134 | GLN | 0 | 0.014 | 0.004 | 35.744 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | X | 135 | ILE | 0 | -0.042 | -0.019 | 34.287 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | X | 136 | MET | 0 | 0.008 | 0.046 | 29.168 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | X | 137 | ILE | 0 | -0.018 | -0.012 | 31.913 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | X | 138 | ASN | 0 | 0.048 | 0.015 | 30.083 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | X | 139 | GLN | 0 | 0.005 | -0.009 | 31.641 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | X | 140 | GLN | 0 | -0.014 | 0.008 | 31.684 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | X | 141 | PHE | 0 | -0.057 | -0.042 | 32.555 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | X | 142 | LEU | 0 | 0.062 | 0.037 | 36.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | X | 143 | LEU | 0 | 0.012 | 0.009 | 38.659 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | X | 144 | LEU | 0 | -0.023 | 0.007 | 38.889 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | X | 145 | PHE | 0 | 0.036 | -0.005 | 35.543 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | X | 146 | GLN | 0 | -0.034 | -0.037 | 40.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | X | 147 | ASP | -1 | -0.930 | -0.969 | 43.300 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | X | 148 | GLY | 0 | -0.057 | -0.024 | 44.141 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | X | 149 | LEU | 0 | 0.003 | -0.003 | 40.640 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | X | 150 | LYS | 1 | 0.928 | 0.972 | 44.373 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | X | 151 | LYS | 1 | 0.892 | 0.939 | 47.316 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | X | 152 | ILE | 0 | 0.023 | 0.057 | 43.589 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | X | 153 | GLY | 0 | 0.043 | 0.018 | 46.777 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | X | 154 | ARG | 1 | 0.852 | 0.903 | 49.100 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | X | 155 | ILE | 0 | -0.035 | 0.014 | 47.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | X | 156 | PRO | 0 | -0.004 | -0.002 | 49.596 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | X | 157 | VAL | 0 | 0.015 | 0.012 | 44.855 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | X | 158 | SER | 0 | -0.047 | -0.044 | 46.736 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | X | 159 | LEU | 0 | 0.008 | 0.019 | 39.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | X | 160 | GLU | -1 | -0.922 | -0.960 | 42.374 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | X | 161 | GLU | -1 | -0.865 | -0.932 | 37.019 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | X | 162 | ARG | 1 | 0.854 | 0.957 | 37.649 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | X | 163 | PRO | 0 | 0.034 | 0.007 | 35.679 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | X | 164 | PHE | 0 | 0.072 | 0.012 | 30.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | X | 165 | THR | 0 | -0.035 | -0.023 | 32.543 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | X | 166 | GLU | -1 | -0.989 | -1.008 | 34.296 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | X | 167 | LYS | 1 | 0.846 | 0.955 | 28.854 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | X | 168 | ILE | 0 | -0.059 | -0.040 | 34.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | X | 169 | ASP | -2 | -1.785 | -1.887 | 31.121 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |