![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 3NYYL
Calculation Name: 2APL-A-Xray307
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2APL
Chain ID: A
UniProt ID: Q7MW33
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 | 151 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1346516.926167 |
---|---|
FMO2-HF: Nuclear repulsion | 1287120.591903 |
FMO2-HF: Total energy | -59396.334264 |
FMO2-MP2: Total energy | -59571.63959 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015152/ligand_interaction/ligand_F015152.png)
Ligand Interaction
![ligand interaction](./Kdata/F015152/ligand_interaction/ligand_interaction_F015152.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:ACE )
Summations of interaction energy for
fragment #1(A:1:ACE )
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. |
-3.29 | -1.118 | 0.407 | -1.141 | -1.437 | -0.001 |
Interaction energy analysis for fragmet #1(A:1:ACE )
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 | SER | 0 | 0.002 | 0.011 | 3.865 | 0.423 | 1.538 | -0.005 | -0.583 | -0.527 | -0.001 |
4 | A | 4 | THR | 0 | 0.029 | -0.001 | 2.627 | -0.409 | 0.019 | 0.318 | -0.290 | -0.456 | 0.001 |
5 | A | 5 | GLU | -1 | -0.758 | -0.870 | 3.081 | -3.857 | -3.285 | 0.094 | -0.265 | -0.401 | -0.001 |
6 | A | 6 | LYS | 1 | 0.993 | 1.015 | 5.383 | 0.500 | 0.557 | 0.000 | -0.003 | -0.053 | 0.000 |
7 | A | 7 | LYS | 1 | 0.912 | 0.954 | 7.738 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | GLH | 0 | -0.075 | -0.078 | 7.251 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LEU | 0 | 0.059 | 0.045 | 9.090 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.061 | -0.035 | 11.052 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | HIS | 0 | -0.028 | 0.005 | 12.362 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | PHE | 0 | 0.022 | 0.000 | 10.330 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ARG | 1 | 0.897 | 0.921 | 14.982 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LEU | 0 | 0.000 | 0.008 | 16.990 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LYS | 1 | 0.888 | 0.941 | 16.893 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | LEU | 0 | 0.013 | 0.021 | 19.336 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | GLU | -1 | -0.878 | -0.950 | 20.963 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | THR | 0 | -0.050 | -0.029 | 22.720 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | TYR | 0 | 0.001 | 0.021 | 23.842 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.021 | -0.010 | 24.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ASN | 0 | -0.026 | -0.022 | 26.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | GLU | -1 | -1.013 | -1.002 | 28.049 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | HIS | 1 | 0.850 | 0.913 | 28.131 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | PHE | 0 | -0.007 | 0.013 | 28.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | PRO | 0 | 0.074 | 0.057 | 30.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLU | -1 | -0.907 | -0.958 | 32.236 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | MET | 0 | -0.072 | -0.043 | 28.750 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | SER | 0 | -0.048 | -0.015 | 27.503 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.043 | 0.028 | 27.270 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ASN | 0 | -0.051 | -0.029 | 27.113 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | ASN | 0 | 0.072 | 0.034 | 22.625 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | PRO | 0 | -0.037 | -0.015 | 22.880 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PHE | 0 | 0.051 | 0.035 | 22.785 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ILE | 0 | 0.048 | 0.034 | 20.157 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | THR | 0 | -0.055 | -0.036 | 18.041 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | ALA | 0 | 0.025 | 0.016 | 17.558 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.908 | 0.964 | 18.171 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | -0.032 | -0.043 | 15.400 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ASP | -1 | -0.940 | -0.970 | 13.481 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLU | -1 | -0.958 | -0.983 | 13.377 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ALA | 0 | 0.013 | 0.011 | 14.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | LEU | 0 | -0.031 | -0.027 | 7.125 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | THR | 0 | -0.001 | 0.007 | 9.613 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ALA | 0 | 0.042 | 0.035 | 11.333 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | TYR | 0 | -0.068 | -0.087 | 5.935 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | CYS | 0 | -0.070 | -0.054 | 6.434 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | ASP | -1 | -0.906 | -0.943 | 7.762 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ALA | 0 | 0.011 | -0.006 | 10.920 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | VAL | 0 | -0.031 | -0.026 | 6.370 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.067 | -0.028 | 8.205 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | GLN | 0 | -0.046 | -0.026 | 9.321 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | GLY | 0 | -0.046 | -0.011 | 12.011 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PHE | 0 | -0.033 | 0.008 | 13.103 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | SER | 0 | -0.038 | -0.027 | 12.007 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | HIS | 0 | 0.030 | 0.042 | 9.831 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | PRO | 0 | 0.028 | -0.002 | 11.299 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | GLU | -1 | -0.858 | -0.912 | 14.760 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ALA | 0 | 0.038 | 0.026 | 10.759 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | GLU | -1 | -0.860 | -0.924 | 11.996 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | SER | 0 | -0.052 | 0.000 | 13.556 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | MET | 0 | 0.056 | 0.025 | 15.095 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | ALA | 0 | 0.001 | -0.001 | 13.058 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | SER | 0 | -0.056 | -0.041 | 15.156 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLU | -1 | -0.900 | -0.938 | 17.854 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | VAL | 0 | -0.021 | -0.007 | 17.033 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | -0.070 | -0.041 | 16.613 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | TYR | 0 | 0.001 | -0.009 | 19.266 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | GLN | 0 | 0.042 | 0.044 | 22.361 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLY | 0 | -0.052 | -0.039 | 24.236 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | LEU | 0 | -0.096 | -0.040 | 24.259 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | HIS | 0 | -0.006 | -0.009 | 24.971 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | PHE | 0 | 0.045 | 0.040 | 29.528 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | SER | 0 | 0.003 | -0.014 | 32.353 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | ARG | 1 | 0.931 | 0.954 | 34.006 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | TYR | 0 | 0.013 | 0.006 | 34.963 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ASP | -1 | -0.713 | -0.845 | 33.365 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | THR | 0 | -0.032 | -0.011 | 36.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | LEU | 0 | -0.074 | -0.042 | 39.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | VAL | 0 | 0.004 | 0.006 | 38.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | SER | 0 | 0.063 | 0.031 | 40.269 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | VAL | 0 | 0.015 | 0.014 | 42.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.064 | -0.040 | 44.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLU | -1 | -0.961 | -0.986 | 41.717 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ARG | 1 | 0.866 | 0.935 | 42.170 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.871 | -0.881 | 47.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | PHE | 0 | -0.044 | -0.020 | 48.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | GLU | -1 | -0.952 | -0.957 | 48.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | GLN | 0 | -0.029 | -0.029 | 50.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | GLU | -1 | -0.924 | -0.964 | 53.778 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LEU | 0 | -0.093 | -0.058 | 49.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PRO | 0 | 0.085 | 0.065 | 48.946 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | SER | 0 | 0.008 | 0.010 | 43.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | PRO | 0 | -0.033 | -0.036 | 43.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | LEU | 0 | -0.071 | -0.040 | 44.126 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | PRO | 0 | 0.075 | 0.049 | 43.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLU | -1 | -0.861 | -0.942 | 39.294 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ARG | 1 | 0.904 | 0.948 | 40.611 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LEU | 0 | 0.036 | 0.006 | 43.089 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ALA | 0 | 0.027 | 0.044 | 40.272 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | PRO | 0 | 0.034 | 0.008 | 38.582 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | ILE | 0 | -0.095 | -0.041 | 40.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LEU | 0 | 0.034 | 0.004 | 43.755 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | LEU | 0 | 0.024 | 0.031 | 36.867 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | LYS | 1 | 0.871 | 0.928 | 40.897 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ASN | 0 | 0.012 | 0.024 | 43.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | LYS | 1 | 0.914 | 0.944 | 44.764 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | ALA | 0 | 0.048 | 0.031 | 47.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ILE | 0 | 0.082 | 0.047 | 43.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLN | 0 | -0.040 | -0.034 | 41.574 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | SER | 0 | -0.108 | -0.051 | 44.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | VAL | 0 | 0.045 | 0.034 | 45.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.051 | -0.004 | 40.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | ALA | 0 | -0.062 | -0.031 | 41.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LYS | 1 | 0.771 | 0.881 | 42.920 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | TYR | 0 | -0.045 | -0.027 | 41.400 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ASP | -1 | -0.920 | -0.953 | 37.028 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | LEU | 0 | -0.073 | -0.033 | 36.063 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | THR | 0 | 0.015 | -0.001 | 33.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.781 | -0.895 | 27.943 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | ASP | -1 | -0.913 | -0.954 | 31.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | PHE | 0 | -0.005 | -0.010 | 33.965 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | GLU | -1 | -0.965 | -1.003 | 36.012 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ALA | 0 | -0.034 | -0.010 | 36.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | SER | 0 | -0.026 | -0.007 | 38.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | PRO | 0 | -0.015 | -0.015 | 40.462 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | GLU | -1 | -0.908 | -0.959 | 42.148 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | TYR | 0 | 0.017 | 0.033 | 39.909 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | GLU | -1 | -0.861 | -0.948 | 42.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | HIS | 0 | -0.054 | -0.027 | 45.992 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.025 | 0.028 | 41.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | TYR | 0 | -0.058 | -0.079 | 43.544 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | THR | 0 | -0.015 | -0.001 | 45.747 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | GLU | -1 | -0.836 | -0.884 | 48.036 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | LEU | 0 | -0.029 | -0.032 | 42.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | 0.033 | 0.007 | 47.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLY | 0 | 0.019 | 0.009 | 49.993 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | THR | 0 | -0.037 | -0.026 | 49.561 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ILE | 0 | -0.017 | -0.011 | 46.708 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | 0.037 | 0.025 | 51.349 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LEU | 0 | 0.008 | 0.019 | 54.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | -0.065 | -0.027 | 50.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ILE | 0 | -0.003 | -0.002 | 52.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLU | -1 | -0.941 | -0.965 | 56.010 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.115 | -0.064 | 57.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | ASN | 0 | -0.048 | -0.025 | 58.153 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | HIS | 0 | -0.070 | -0.042 | 55.069 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | LEU | 0 | 0.008 | 0.017 | 49.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PRO | 0 | -0.028 | -0.013 | 48.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | THR | 0 | 0.048 | 0.013 | 50.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | -0.065 | -0.025 | 48.068 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | NME | 0 | -0.006 | 0.002 | 45.237 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |