![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2KZ7R
Calculation Name: 3DR5-A-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3DR5
Chain ID: A
UniProt ID: Q8NRD3
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 | 218 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2365324.574836 |
---|---|
FMO2-HF: Nuclear repulsion | 2284328.203869 |
FMO2-HF: Total energy | -80996.370967 |
FMO2-MP2: Total energy | -81234.917732 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015607/ligand_interaction/ligand_F015607.png)
Ligand Interaction
![ligand interaction](./Kdata/F015607/ligand_interaction/ligand_interaction_F015607.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:2:ACE )
Summations of interaction energy for
fragment #1(A:2: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. |
-0.44 | 1.06 | 0.035 | -0.857 | -0.679 | -0.003 |
Interaction energy analysis for fragmet #1(A:2: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 | 4 | ALA | 0 | 0.044 | 0.016 | 3.844 | 0.666 | 1.673 | -0.006 | -0.469 | -0.533 | -0.001 |
4 | A | 5 | PHE | 0 | 0.027 | 0.022 | 4.382 | 0.153 | 0.293 | 0.000 | -0.015 | -0.126 | 0.000 |
5 | A | 6 | GLU | -1 | -0.845 | -0.938 | 3.468 | -2.935 | -2.582 | 0.041 | -0.373 | -0.020 | -0.002 |
6 | A | 7 | TYR | 0 | 0.013 | 0.057 | 6.905 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 8 | LEU | 0 | 0.001 | 0.010 | 9.189 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 9 | ARG | 1 | 0.953 | 0.973 | 6.714 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 10 | THR | 0 | -0.030 | -0.041 | 10.035 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 11 | TYR | 0 | -0.038 | -0.005 | 12.385 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 12 | VAL | 0 | 0.033 | 0.000 | 14.142 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 13 | GLU | -1 | -0.912 | -0.966 | 13.465 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 14 | SER | 0 | -0.140 | -0.078 | 15.969 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 15 | THR | 0 | -0.045 | -0.025 | 17.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 16 | THR | 0 | -0.053 | -0.014 | 18.901 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 17 | GLU | -1 | -0.991 | -0.991 | 21.269 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 18 | THR | 0 | -0.030 | -0.015 | 22.829 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 19 | ASP | -1 | -0.779 | -0.888 | 24.946 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 20 | ALA | 0 | -0.002 | -0.011 | 26.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 21 | ALA | 0 | 0.014 | 0.004 | 28.527 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 22 | VAL | 0 | -0.007 | -0.007 | 23.258 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 23 | ALA | 0 | -0.016 | -0.014 | 23.752 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 24 | ARG | 1 | 0.910 | 0.955 | 24.836 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 25 | ALA | 0 | 0.008 | -0.007 | 25.812 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 26 | ARG | 1 | 0.812 | 0.893 | 17.854 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 27 | GLU | -1 | -0.927 | -0.962 | 22.283 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 28 | ASP | -1 | -0.825 | -0.910 | 24.298 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 29 | ALA | 0 | -0.056 | -0.042 | 22.520 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 30 | ALA | 0 | -0.011 | 0.005 | 20.801 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 31 | GLU | -1 | -0.942 | -0.966 | 22.136 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 32 | PHE | 0 | -0.101 | -0.053 | 25.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 33 | GLY | 0 | -0.040 | -0.007 | 22.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 34 | LEU | 0 | -0.092 | -0.048 | 22.467 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 35 | PRO | 0 | -0.005 | -0.007 | 19.184 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 36 | ALA | 0 | 0.032 | 0.008 | 18.525 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 37 | PRO | 0 | -0.008 | 0.007 | 16.654 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 38 | ASP | -1 | -0.793 | -0.881 | 12.432 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 39 | GLU | -1 | -0.739 | -0.853 | 15.558 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 40 | MET | 0 | 0.004 | 0.008 | 12.641 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 41 | THR | 0 | -0.019 | -0.029 | 14.851 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 42 | GLY | 0 | 0.008 | 0.002 | 17.187 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 43 | GLN | 0 | -0.006 | -0.012 | 19.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 44 | LEU | 0 | -0.008 | 0.006 | 18.579 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 45 | LEU | 0 | -0.035 | -0.025 | 20.998 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 46 | THR | 0 | 0.000 | -0.014 | 23.383 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 47 | THR | 0 | -0.029 | -0.009 | 23.427 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 48 | LEU | 0 | -0.015 | -0.007 | 23.139 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 49 | ALA | 0 | -0.016 | 0.017 | 26.697 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 50 | ALA | 0 | 0.005 | 0.010 | 28.720 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 51 | THR | 0 | -0.107 | -0.048 | 27.610 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 52 | THR | 0 | -0.044 | -0.032 | 29.483 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 53 | ASN | 0 | 0.029 | -0.004 | 31.975 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 54 | GLY | 0 | 0.052 | 0.034 | 35.776 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 55 | ASN | 0 | -0.056 | -0.034 | 37.603 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 56 | GLY | 0 | -0.035 | -0.017 | 40.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 57 | SER | 0 | -0.090 | -0.054 | 36.365 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 58 | THR | 0 | 0.013 | -0.007 | 38.658 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 59 | GLY | 0 | 0.030 | 0.017 | 35.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 60 | ALA | 0 | -0.016 | 0.002 | 30.562 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 61 | ILE | 0 | -0.021 | -0.011 | 31.186 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 62 | ALA | 0 | 0.008 | 0.013 | 27.826 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 63 | ILE | 0 | -0.033 | -0.031 | 27.868 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 64 | THR | 0 | 0.042 | 0.008 | 23.759 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 65 | PRO | 0 | 0.051 | 0.027 | 24.692 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 66 | ALA | 0 | 0.036 | 0.034 | 23.751 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 67 | ALA | 0 | -0.021 | -0.026 | 25.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 68 | GLY | 0 | 0.030 | 0.012 | 28.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 69 | LEU | 0 | 0.042 | 0.028 | 20.605 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 70 | VAL | 0 | 0.004 | -0.002 | 22.616 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 71 | GLY | 0 | 0.024 | -0.019 | 24.764 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 72 | LEU | 0 | 0.009 | 0.010 | 26.942 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 73 | TYR | 0 | -0.046 | -0.028 | 20.815 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 74 | ILE | 0 | -0.011 | -0.002 | 25.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 75 | LEU | 0 | -0.062 | -0.046 | 28.101 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 76 | ASN | 0 | 0.016 | 0.022 | 26.872 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 77 | GLY | 0 | -0.023 | -0.001 | 29.651 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 78 | LEU | 0 | -0.062 | -0.031 | 30.583 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 79 | ALA | 0 | 0.035 | 0.031 | 33.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 80 | ASP | -1 | -0.883 | -0.950 | 36.701 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 81 | ASN | 0 | -0.119 | -0.051 | 39.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 82 | THR | 0 | 0.003 | 0.005 | 36.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 83 | THR | 0 | -0.047 | -0.029 | 37.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 84 | LEU | 0 | 0.034 | 0.035 | 30.384 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 85 | THR | 0 | -0.043 | -0.038 | 33.980 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 86 | CYS | 0 | -0.017 | 0.000 | 31.876 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 87 | ILE | 0 | -0.020 | -0.012 | 31.542 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 88 | ASP | -1 | -0.746 | -0.873 | 29.973 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 89 | PRO | 0 | -0.033 | -0.017 | 31.780 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 90 | GLU | -1 | -0.845 | -0.908 | 31.898 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 91 | SER | 0 | -0.033 | -0.030 | 34.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 92 | GLU | -1 | -0.918 | -0.964 | 32.404 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 93 | HIS | 1 | 0.912 | 0.940 | 28.983 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 94 | GLN | 0 | 0.027 | 0.028 | 32.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 95 | ARG | 1 | 0.875 | 0.920 | 35.028 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 96 | GLN | 0 | 0.053 | 0.022 | 29.658 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 97 | ALA | 0 | 0.012 | 0.015 | 31.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 98 | LYS | 1 | 0.890 | 0.936 | 32.226 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 99 | ALA | 0 | -0.062 | -0.019 | 34.154 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 100 | LEU | 0 | 0.103 | 0.073 | 28.454 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 101 | PHE | 0 | -0.039 | -0.022 | 30.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 102 | ARG | 1 | 0.907 | 0.958 | 34.175 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 103 | GLU | -1 | -0.969 | -0.988 | 33.595 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 104 | ALA | 0 | 0.033 | 0.032 | 32.184 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 105 | GLY | 0 | -0.008 | -0.003 | 34.145 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 106 | TYR | 0 | -0.038 | -0.019 | 31.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 107 | SER | 0 | -0.009 | -0.031 | 37.433 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 108 | PRO | 0 | 0.023 | -0.018 | 39.357 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 109 | SER | 0 | -0.025 | 0.019 | 40.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 110 | ARG | 1 | 0.921 | 0.974 | 35.659 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 111 | VAL | 0 | 0.022 | 0.027 | 34.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 112 | ARG | 1 | 0.916 | 0.974 | 36.618 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 113 | PHE | 0 | -0.009 | -0.013 | 32.440 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 114 | LEU | 0 | -0.019 | -0.009 | 36.150 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 115 | LEU | 0 | -0.013 | -0.009 | 36.156 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 116 | SER | 0 | -0.023 | -0.019 | 36.082 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 117 | ARG | 1 | 0.987 | 1.012 | 34.069 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 118 | PRO | 0 | 0.065 | 0.005 | 30.256 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 119 | LEU | 0 | 0.008 | -0.013 | 31.380 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 120 | ASP | -1 | -0.897 | -0.920 | 34.750 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 121 | VAL | 0 | -0.025 | -0.030 | 36.238 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 122 | MET | 0 | 0.028 | 0.024 | 31.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 123 | SER | 0 | -0.040 | -0.008 | 37.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 124 | ARG | 1 | 0.873 | 0.917 | 40.361 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 125 | LEU | 0 | -0.047 | 0.005 | 36.721 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 126 | ALA | 0 | 0.006 | 0.002 | 40.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 127 | ASN | 0 | 0.047 | 0.000 | 39.897 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 128 | ASP | -1 | -0.927 | -0.971 | 38.729 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 129 | SER | 0 | -0.001 | 0.012 | 38.772 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 130 | TYR | 0 | -0.017 | -0.005 | 34.208 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 131 | GLN | 0 | 0.077 | 0.063 | 32.426 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 132 | LEU | 0 | 0.004 | -0.004 | 26.332 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 133 | VAL | 0 | -0.006 | 0.004 | 28.722 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 134 | PHE | 0 | 0.042 | 0.028 | 20.779 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 135 | GLY | 0 | 0.002 | -0.007 | 24.476 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 136 | GLN | 0 | -0.030 | -0.016 | 18.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 137 | VAL | 0 | -0.021 | -0.021 | 23.111 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 138 | SER | 0 | 0.042 | 0.021 | 22.548 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 139 | PRO | 0 | 0.061 | 0.015 | 20.806 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 140 | MET | 0 | -0.036 | -0.023 | 23.057 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 141 | ASP | -1 | -0.921 | -0.952 | 26.362 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 142 | LEU | 0 | -0.036 | -0.009 | 21.482 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 143 | LYS | 1 | 0.985 | 0.998 | 26.160 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 144 | ALA | 0 | 0.022 | 0.016 | 28.765 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 145 | LEU | 0 | 0.009 | -0.004 | 26.400 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 146 | VAL | 0 | 0.010 | 0.011 | 27.090 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 147 | ASP | -1 | -0.865 | -0.931 | 29.820 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 148 | ALA | 0 | -0.056 | -0.026 | 33.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 149 | ALA | 0 | 0.017 | -0.013 | 30.699 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 150 | TRP | 0 | -0.003 | 0.012 | 29.573 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 151 | PRO | 0 | -0.014 | -0.006 | 33.521 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 152 | LEU | 0 | 0.024 | 0.019 | 34.713 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 153 | LEU | 0 | -0.016 | 0.012 | 29.965 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 154 | ARG | 1 | 0.908 | 0.978 | 34.664 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 155 | ARG | 1 | 0.909 | 0.940 | 34.400 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 156 | GLY | 0 | -0.041 | -0.016 | 32.610 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 157 | GLY | 0 | -0.025 | -0.008 | 31.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 158 | ALA | 0 | 0.004 | -0.003 | 26.245 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 159 | LEU | 0 | 0.002 | 0.019 | 26.050 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 160 | VAL | 0 | -0.018 | -0.021 | 21.301 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 161 | LEU | 0 | -0.017 | -0.015 | 21.632 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 162 | ALA | 0 | 0.047 | 0.006 | 18.341 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 163 | ASP | -1 | -0.858 | -0.939 | 15.032 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 164 | ALA | 0 | -0.006 | 0.003 | 16.359 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 165 | LEU | 0 | -0.033 | -0.001 | 14.357 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 166 | LEU | 0 | -0.010 | 0.002 | 14.499 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 167 | ASP | -1 | -0.864 | -0.952 | 9.426 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 168 | GLY | 0 | -0.076 | -0.028 | 9.982 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 169 | THR | 0 | -0.099 | -0.049 | 12.325 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 170 | ILE | 0 | -0.062 | -0.040 | 14.054 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 171 | ALA | 0 | -0.003 | -0.017 | 16.156 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 172 | ASP | -1 | -0.830 | -0.918 | 14.947 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 173 | GLN | 0 | -0.053 | -0.024 | 18.173 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 174 | THR | 0 | -0.024 | -0.016 | 17.480 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 175 | ARG | 1 | 0.977 | 0.996 | 12.471 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 176 | LYS | 1 | 0.886 | 0.955 | 19.221 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 177 | ASP | -1 | -0.805 | -0.909 | 20.883 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 178 | ARG | 1 | 0.772 | 0.859 | 21.517 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 179 | ASP | -1 | -0.767 | -0.890 | 21.312 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 180 | THR | 0 | 0.009 | 0.013 | 18.750 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 181 | GLN | 0 | -0.044 | -0.018 | 20.759 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 182 | ALA | 0 | 0.013 | 0.024 | 24.082 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 183 | ALA | 0 | 0.040 | 0.007 | 19.829 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 184 | ARG | 0 | 0.030 | 0.031 | 19.572 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 185 | ASP | -1 | -0.915 | -0.948 | 22.193 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 186 | ALA | 0 | 0.018 | 0.015 | 23.404 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 187 | ASP | -1 | -0.811 | -0.892 | 20.199 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 188 | GLU | -1 | -0.991 | -1.002 | 22.713 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 189 | TYR | 0 | -0.032 | -0.023 | 25.265 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 190 | ILE | 0 | -0.009 | -0.009 | 23.582 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 191 | ARG | 1 | 0.786 | 0.867 | 21.844 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 192 | SER | 0 | -0.078 | -0.034 | 26.128 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 193 | ILE | 0 | -0.007 | 0.007 | 29.168 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 194 | GLU | -1 | -0.919 | -0.963 | 30.886 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 195 | GLY | 0 | -0.043 | -0.020 | 33.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 196 | ALA | 0 | 0.005 | 0.006 | 28.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 197 | HIS | 0 | -0.053 | -0.021 | 26.667 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 198 | VAL | 0 | 0.036 | 0.011 | 21.877 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 199 | ALA | 0 | -0.018 | 0.001 | 20.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 200 | ARG | 1 | 0.864 | 0.929 | 16.685 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 201 | LEU | 0 | -0.007 | -0.012 | 14.684 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 202 | PRO | 0 | 0.009 | 0.010 | 9.427 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 203 | LEU | 0 | 0.000 | -0.002 | 10.525 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 204 | GLY | 0 | 0.032 | 0.028 | 11.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 205 | ALA | 0 | 0.024 | 0.029 | 10.448 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 206 | GLY | 0 | -0.010 | -0.025 | 12.106 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 207 | LEU | 0 | -0.023 | -0.005 | 13.545 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 208 | THR | 0 | 0.045 | 0.012 | 16.738 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 209 | VAL | 0 | -0.025 | -0.010 | 19.762 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 210 | VAL | 0 | 0.026 | 0.006 | 22.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 211 | THR | 0 | -0.028 | -0.024 | 25.675 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 212 | LYS | 1 | 0.850 | 0.926 | 28.450 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 213 | ALA | 0 | 0.037 | 0.030 | 32.051 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 214 | LEU | 0 | 0.006 | -0.015 | 33.174 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 215 | GLU | -1 | -1.027 | -1.011 | 36.324 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 216 | HIS | 0 | 0.021 | 0.004 | 33.897 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 217 | HIS | 0 | 0.033 | 0.025 | 38.760 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 218 | HIS | 0 | -0.072 | -0.057 | 37.082 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 219 | NME | 0 | 0.050 | 0.051 | 37.140 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |