![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 98VJ2
Calculation Name: 3B5O-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3B5O
Chain ID: A
UniProt ID: D0VWS1
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptAll |
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 | 230 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2802302.123687 |
---|---|
FMO2-HF: Nuclear repulsion | 2713164.043973 |
FMO2-HF: Total energy | -89138.079714 |
FMO2-MP2: Total energy | -89399.087479 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F037336/ligand_interaction/ligand_F037336.png)
Ligand Interaction
![ligand interaction](./Kdata/F037336/ligand_interaction/ligand_interaction_F037336.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:0:GLY)
Summations of interaction energy for
fragment #1(A:0: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. |
2.974 | 7.99 | 1.259 | -2.616 | -3.658 | -0.007 |
Interaction energy analysis for fragmet #1(A:0: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 | A | 2 | GLU | -1 | -0.855 | -0.938 | 2.661 | -5.222 | -1.999 | 0.908 | -1.974 | -2.157 | -0.007 |
4 | A | 3 | PHE | 0 | 0.072 | 0.041 | 2.925 | 0.492 | 1.137 | 0.049 | -0.199 | -0.495 | 0.000 |
5 | A | 4 | ASN | 0 | -0.036 | -0.007 | 3.385 | 2.543 | 3.108 | 0.007 | -0.211 | -0.361 | 0.000 |
6 | A | 5 | HIS | 0 | 0.001 | -0.002 | 6.158 | 0.778 | 0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 6 | LEU | 0 | -0.011 | 0.016 | 7.842 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 7 | THR | 0 | 0.031 | -0.005 | 7.387 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 8 | LYS | 1 | 0.885 | 0.955 | 9.869 | 1.001 | 1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 9 | GLN | 0 | -0.025 | -0.026 | 11.875 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 10 | LEU | 0 | 0.006 | 0.007 | 11.679 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 11 | ASN | 0 | -0.002 | -0.016 | 13.002 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 12 | GLN | 0 | -0.057 | -0.024 | 15.835 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 13 | LEU | 0 | -0.027 | -0.004 | 17.352 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 14 | LEU | 0 | 0.014 | 0.012 | 18.649 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 15 | ALA | 0 | -0.021 | -0.009 | 20.168 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 16 | GLN | 0 | -0.068 | -0.029 | 20.931 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 17 | ASP | -1 | -0.815 | -0.915 | 23.195 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 18 | TYR | 0 | -0.099 | -0.076 | 22.350 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 19 | VAL | 0 | 0.045 | 0.019 | 25.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 20 | ALA | 0 | -0.014 | -0.006 | 28.005 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 21 | PHE | 0 | 0.011 | 0.003 | 24.878 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 22 | SER | 0 | -0.029 | -0.024 | 26.993 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 23 | ILE | 0 | 0.017 | -0.003 | 28.940 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 24 | THR | 0 | -0.041 | -0.044 | 31.297 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 25 | GLU | -1 | -0.859 | -0.888 | 31.768 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 26 | ASN | 0 | 0.043 | 0.034 | 30.768 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 27 | PRO | 0 | -0.019 | -0.015 | 32.512 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 28 | VAL | 0 | 0.046 | 0.012 | 35.153 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 29 | VAL | 0 | -0.015 | -0.011 | 34.254 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 30 | GLN | 0 | -0.091 | -0.057 | 36.453 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 31 | MET | 0 | -0.052 | -0.009 | 38.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 32 | LEU | 0 | 0.011 | 0.008 | 38.076 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 33 | SER | 0 | -0.051 | -0.023 | 42.153 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 34 | GLN | 0 | -0.050 | -0.028 | 43.748 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 35 | ALA | 0 | -0.011 | 0.020 | 43.622 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 36 | SER | 0 | 0.011 | -0.001 | 45.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 37 | PHE | 0 | 0.051 | 0.009 | 45.735 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 38 | ALA | 0 | 0.025 | 0.005 | 45.111 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 39 | GLN | 0 | 0.002 | 0.022 | 43.961 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 40 | ILE | 0 | 0.060 | 0.023 | 39.445 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 41 | ALA | 0 | 0.020 | 0.018 | 40.259 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 42 | TYR | 0 | -0.030 | -0.034 | 40.682 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 43 | VAL | 0 | -0.015 | -0.014 | 36.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 44 | MET | 0 | 0.010 | 0.011 | 34.555 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 45 | GLN | 0 | -0.038 | -0.026 | 36.977 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 46 | GLN | 0 | 0.034 | 0.023 | 36.591 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 47 | TYR | 0 | -0.042 | -0.043 | 28.018 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 48 | SER | 0 | -0.040 | -0.036 | 32.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 49 | ILE | 0 | -0.041 | -0.021 | 33.242 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 50 | PHE | 0 | 0.024 | 0.008 | 24.992 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 51 | PRO | 0 | 0.035 | 0.019 | 27.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 52 | LYS | 1 | 0.870 | 0.935 | 28.080 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 53 | GLU | -1 | -0.847 | -0.927 | 29.546 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 54 | LEU | 0 | -0.014 | 0.001 | 23.573 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 55 | VAL | 0 | 0.031 | 0.045 | 24.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 56 | GLY | 0 | 0.010 | 0.006 | 25.340 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 57 | PHE | 0 | -0.011 | -0.022 | 23.405 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 58 | THR | 0 | 0.036 | 0.005 | 19.799 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 59 | GLU | -1 | -0.733 | -0.825 | 21.166 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 60 | LEU | 0 | -0.078 | -0.035 | 23.223 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 61 | ALA | 0 | 0.031 | 0.013 | 17.918 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 62 | ARG | 1 | 0.838 | 0.905 | 18.542 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 63 | ARG | 1 | 0.817 | 0.887 | 19.837 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 64 | LYS | 1 | 0.769 | 0.884 | 19.007 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 65 | ALA | 0 | 0.027 | 0.009 | 15.692 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 66 | LEU | 0 | -0.031 | -0.022 | 16.954 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 67 | GLY | 0 | -0.050 | -0.016 | 19.549 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 68 | ALA | 0 | -0.018 | 0.002 | 15.824 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 69 | GLY | 0 | -0.012 | -0.003 | 16.125 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 70 | TRP | 0 | 0.017 | 0.005 | 10.965 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 71 | ASN | 0 | -0.014 | -0.032 | 14.121 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 72 | GLY | 0 | 0.019 | 0.009 | 12.922 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 73 | VAL | 0 | 0.020 | 0.007 | 10.800 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 74 | ALA | 0 | -0.013 | -0.011 | 13.445 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 75 | GLN | 0 | -0.085 | -0.053 | 16.322 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 76 | GLU | -1 | -0.820 | -0.908 | 13.516 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 77 | LEU | 0 | -0.018 | -0.011 | 15.875 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 78 | GLN | 0 | -0.064 | -0.037 | 18.167 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 79 | GLU | -1 | -0.853 | -0.910 | 19.059 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 80 | ASN | 0 | -0.060 | -0.043 | 16.866 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 81 | ILE | 0 | -0.029 | -0.011 | 20.796 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 82 | ASP | -1 | -0.856 | -0.933 | 23.831 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 83 | GLU | -1 | -0.840 | -0.882 | 22.664 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 84 | GLU | -1 | -0.860 | -0.922 | 23.873 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 85 | MET | 0 | -0.069 | -0.051 | 26.496 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 86 | GLY | 0 | 0.043 | 0.029 | 28.279 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 87 | SER | 0 | -0.070 | -0.027 | 25.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 88 | THR | 0 | -0.043 | -0.045 | 25.181 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 89 | THR | 0 | -0.048 | -0.038 | 28.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 90 | GLY | 0 | -0.017 | -0.011 | 31.629 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 91 | GLY | 0 | -0.030 | -0.013 | 32.476 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 92 | ILE | 0 | -0.045 | -0.017 | 33.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 93 | SER | 0 | 0.024 | 0.024 | 31.173 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 94 | HIS | 0 | 0.084 | 0.019 | 25.388 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 95 | TYR | 0 | -0.012 | -0.001 | 30.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 96 | THR | 0 | -0.017 | -0.004 | 32.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 97 | LEU | 0 | -0.015 | -0.002 | 31.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 98 | LEU | 0 | 0.017 | 0.014 | 32.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 99 | ALA | 0 | -0.010 | -0.018 | 34.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 100 | ASP | -1 | -0.838 | -0.921 | 37.897 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 101 | GLY | 0 | 0.010 | 0.016 | 38.482 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 102 | LEU | 0 | 0.012 | -0.009 | 36.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 103 | GLU | -1 | -0.813 | -0.901 | 40.587 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 104 | GLU | -1 | -0.978 | -0.998 | 42.999 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 105 | GLY | 0 | -0.009 | -0.010 | 43.085 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 106 | LEU | 0 | -0.054 | -0.018 | 41.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 107 | GLY | 0 | -0.019 | 0.003 | 45.623 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 108 | VAL | 0 | -0.057 | -0.027 | 42.304 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 109 | ALA | 0 | -0.016 | -0.008 | 42.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 110 | VAL | 0 | 0.026 | 0.023 | 38.140 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 111 | LYS | 1 | 0.799 | 0.898 | 39.447 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 112 | ASN | 0 | -0.084 | -0.050 | 40.577 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 113 | THR | 0 | -0.001 | 0.001 | 39.081 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 114 | MET | 0 | -0.038 | -0.016 | 39.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 115 | PRO | 0 | 0.000 | -0.006 | 36.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 116 | SER | 0 | -0.018 | -0.020 | 38.341 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 117 | VAL | 0 | -0.022 | -0.016 | 38.526 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 118 | ALA | 0 | 0.031 | 0.014 | 35.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 119 | THR | 0 | 0.023 | 0.006 | 33.548 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 120 | SER | 0 | -0.027 | -0.015 | 33.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 121 | LYS | 1 | 0.819 | 0.883 | 33.013 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 122 | LEU | 0 | 0.018 | 0.039 | 27.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 123 | LEU | 0 | 0.026 | 0.010 | 29.530 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 124 | ARG | 1 | 0.905 | 0.950 | 29.763 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 125 | THR | 0 | -0.025 | -0.017 | 27.180 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 126 | VAL | 0 | 0.044 | 0.030 | 24.206 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 127 | LEU | 0 | 0.010 | 0.010 | 25.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 128 | SER | 0 | -0.105 | -0.070 | 26.058 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 129 | LEU | 0 | -0.025 | -0.005 | 21.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 130 | PHE | 0 | 0.025 | -0.021 | 20.244 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 131 | ASP | -1 | -0.843 | -0.913 | 22.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 132 | ARG | 1 | 0.762 | 0.883 | 20.397 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 133 | GLN | 0 | -0.065 | -0.052 | 15.690 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 134 | VAL | 0 | 0.039 | 0.017 | 14.158 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 135 | ASP | -1 | -0.757 | -0.888 | 12.179 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 136 | TYR | 0 | -0.017 | 0.010 | 13.748 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 137 | VAL | 0 | -0.026 | 0.005 | 16.533 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 138 | LEU | 0 | 0.018 | 0.012 | 12.475 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 139 | GLY | 0 | 0.014 | 0.016 | 13.493 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 140 | ALA | 0 | -0.019 | -0.017 | 14.383 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 141 | THR | 0 | -0.005 | -0.038 | 15.782 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 142 | TYR | 0 | -0.092 | -0.071 | 11.711 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 143 | ALA | 0 | 0.012 | 0.007 | 14.582 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 144 | ILE | 0 | 0.028 | 0.038 | 17.573 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 145 | GLU | -1 | -0.815 | -0.882 | 13.500 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 146 | ALA | 0 | -0.007 | -0.009 | 15.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 147 | THR | 0 | -0.039 | -0.050 | 17.669 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 148 | SER | 0 | -0.009 | -0.009 | 20.830 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 149 | ILE | 0 | 0.033 | 0.028 | 19.692 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 150 | PRO | 0 | -0.008 | 0.009 | 22.155 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 151 | GLU | -1 | -0.762 | -0.876 | 24.830 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 152 | LEU | 0 | 0.017 | 0.014 | 26.210 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 153 | THR | 0 | -0.011 | -0.022 | 26.745 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 154 | LEU | 0 | -0.048 | -0.024 | 28.549 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 155 | ILE | 0 | -0.024 | -0.012 | 30.310 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 156 | VAL | 0 | -0.013 | 0.009 | 31.542 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 157 | LYS | 1 | 0.946 | 0.992 | 33.571 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 158 | LEU | 0 | -0.037 | -0.029 | 34.483 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 159 | VAL | 0 | 0.007 | -0.002 | 36.247 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 160 | GLU | -1 | -0.930 | -0.970 | 36.826 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 161 | TRP | 0 | -0.071 | -0.032 | 39.601 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 162 | LEU | 0 | -0.037 | -0.014 | 40.164 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 163 | HIS | 0 | -0.030 | -0.028 | 40.688 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 164 | GLU | -1 | -0.934 | -0.958 | 44.303 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 165 | GLY | 0 | -0.063 | -0.043 | 45.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 166 | ALA | 0 | -0.061 | -0.028 | 42.930 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 167 | ILE | 0 | 0.043 | 0.034 | 36.729 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 168 | PRO | 0 | 0.015 | 0.019 | 40.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 169 | LYS | 1 | 0.816 | 0.882 | 38.782 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 170 | ASP | -1 | -0.810 | -0.891 | 36.603 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 171 | LEU | 0 | 0.029 | 0.035 | 34.939 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 172 | GLN | 0 | 0.003 | 0.003 | 33.740 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 173 | TYR | 0 | -0.033 | -0.018 | 30.008 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 174 | PHE | 0 | 0.010 | -0.002 | 28.883 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 175 | PHE | 0 | 0.048 | 0.015 | 29.460 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 176 | SER | 0 | 0.026 | -0.024 | 28.701 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 177 | LYS | 1 | 0.710 | 0.844 | 25.816 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 178 | HIS | 0 | -0.058 | -0.030 | 23.775 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 179 | LEU | 0 | -0.060 | -0.022 | 24.215 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 180 | ASP | -1 | -0.953 | -0.933 | 25.613 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | ALA | 0 | 0.010 | -0.013 | 11.188 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | GLY | 0 | 0.077 | 0.063 | 10.171 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | LEU | 0 | 0.063 | 0.056 | 10.903 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | ARG | 1 | 0.891 | 0.945 | 6.975 | 1.521 | 1.521 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | THR | 0 | -0.075 | -0.064 | 6.047 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | SER | 0 | 0.005 | -0.009 | 6.624 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | VAL | 0 | 0.018 | -0.002 | 7.514 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | ALA | 0 | -0.046 | -0.017 | 2.607 | -0.379 | -0.069 | 0.294 | -0.184 | -0.419 | 0.000 |
190 | A | 196 | ALA | 0 | -0.043 | -0.009 | 4.042 | 2.117 | 2.390 | 0.001 | -0.048 | -0.226 | 0.000 |
191 | A | 197 | TYR | 0 | -0.032 | -0.008 | 6.594 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | ILE | 0 | -0.036 | 0.010 | 5.858 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | GLN | 0 | -0.028 | -0.019 | 6.530 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | PRO | 0 | -0.005 | -0.023 | 6.344 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | GLU | -1 | -0.911 | -0.956 | 8.624 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | GLU | -1 | -0.844 | -0.912 | 11.327 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | PHE | 0 | -0.042 | -0.034 | 5.022 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | GLY | 0 | 0.000 | 0.008 | 10.926 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | GLU | -1 | -0.758 | -0.862 | 14.718 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | PHE | 0 | -0.011 | 0.006 | 10.678 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | ALA | 0 | 0.010 | -0.008 | 13.308 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | ALA | 0 | -0.021 | -0.008 | 14.648 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | GLY | 0 | 0.022 | 0.006 | 16.909 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | PHE | 0 | -0.022 | -0.004 | 14.626 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | ARG | 1 | 0.810 | 0.892 | 17.093 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | ALA | 0 | 0.022 | 0.011 | 19.851 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 213 | MET | 0 | -0.008 | 0.010 | 20.088 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 214 | ILE | 0 | 0.022 | 0.011 | 19.518 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 215 | ASP | -1 | -0.836 | -0.890 | 22.607 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 216 | ALA | 0 | -0.036 | -0.014 | 25.151 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 217 | MET | 0 | 0.004 | 0.007 | 23.752 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 218 | GLN | 0 | 0.034 | 0.022 | 26.629 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 219 | VAL | 0 | -0.010 | -0.011 | 28.370 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 220 | TRP | 0 | -0.023 | -0.006 | 29.587 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 221 | TRP | 0 | 0.012 | -0.003 | 28.378 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 222 | GLN | 0 | -0.043 | -0.031 | 31.915 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 223 | GLU | -1 | -0.843 | -0.903 | 34.577 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 224 | LEU | 0 | -0.005 | 0.006 | 34.669 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 225 | ALA | 0 | 0.030 | 0.018 | 36.607 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 226 | GLN | 0 | -0.043 | -0.031 | 38.403 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 227 | GLU | -1 | -0.762 | -0.851 | 39.539 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 228 | ALA | 0 | 0.011 | 0.027 | 40.597 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 229 | ILE | 0 | -0.013 | -0.016 | 42.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 230 | SER | 0 | -0.092 | -0.066 | 44.602 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 231 | SER | 0 | -0.021 | -0.039 | 46.585 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 232 | GLU | -1 | -0.876 | -0.901 | 48.766 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 233 | VAL | 0 | -0.075 | -0.028 | 48.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 234 | VAL | 0 | -0.004 | -0.002 | 51.732 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 235 | LEU | 0 | 0.003 | 0.008 | 53.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 236 | SER | 0 | -0.057 | -0.029 | 54.638 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |