![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JQ6V9
Calculation Name: 2F4N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2F4N
Chain ID: A
UniProt ID: Q59045
Base Structure: X-ray
Registration Date: 2023-09-20
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 | OptHSide |
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 | 248 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3227129.195926 |
---|---|
FMO2-HF: Nuclear repulsion | 3128473.32163 |
FMO2-HF: Total energy | -98655.874296 |
FMO2-MP2: Total energy | -98946.961478 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F031959/ligand_interaction/ligand_F031959.png)
Ligand Interaction
![ligand interaction](./Kdata/F031959/ligand_interaction/ligand_interaction_F031959.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:9:ASP)
Summations of interaction energy for
fragment #1(A:9:ASP)
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. |
18.974 | 23.625 | 1.957 | -2.918 | -3.69 | 0.018 |
Interaction energy analysis for fragmet #1(A:9:ASP)
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 | 11 | ILE | 0 | -0.014 | 0.008 | 2.407 | -12.386 | -7.989 | 1.954 | -2.809 | -3.542 | 0.019 |
4 | A | 12 | LEU | 0 | -0.005 | 0.011 | 3.854 | 0.500 | 0.754 | 0.003 | -0.109 | -0.148 | -0.001 |
5 | A | 13 | ASP | -1 | -0.890 | -0.952 | 5.675 | 36.178 | 36.178 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 14 | ILE | 0 | -0.017 | 0.001 | 7.390 | -3.602 | -3.602 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 15 | ILE | 0 | 0.004 | 0.004 | 9.879 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 16 | THR | 0 | -0.048 | -0.037 | 13.302 | -1.035 | -1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 17 | LEU | 0 | -0.008 | -0.013 | 16.183 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 18 | THR | 0 | 0.004 | -0.003 | 19.855 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 19 | THR | 0 | -0.036 | -0.015 | 22.720 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 20 | ASP | -1 | -0.773 | -0.880 | 26.226 | 9.839 | 9.839 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 21 | PHE | 0 | -0.056 | -0.046 | 26.751 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 22 | GLY | 0 | 0.069 | 0.062 | 29.980 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 23 | THR | 0 | -0.075 | -0.068 | 29.150 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 24 | ASN | 0 | -0.080 | -0.031 | 31.586 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 25 | GLU | -1 | -0.839 | -0.898 | 33.820 | 8.253 | 8.253 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 26 | GLY | 0 | 0.019 | 0.002 | 31.197 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 27 | TYR | 0 | -0.023 | -0.024 | 29.853 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 28 | VAL | 0 | 0.056 | 0.031 | 24.661 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 29 | GLY | 0 | 0.019 | 0.011 | 25.132 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 30 | ALA | 0 | -0.005 | -0.006 | 25.739 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 31 | MET | 0 | -0.004 | 0.010 | 22.214 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 32 | LYS | 1 | 0.867 | 0.912 | 20.996 | -13.115 | -13.115 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 33 | GLY | 0 | 0.014 | 0.009 | 21.368 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 34 | ARG | 1 | 0.880 | 0.948 | 23.149 | -11.048 | -11.048 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 35 | ILE | 0 | 0.033 | 0.023 | 17.108 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 36 | LEU | 0 | 0.035 | 0.008 | 17.913 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 37 | ASN | 0 | -0.093 | -0.042 | 19.796 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 38 | ILE | 0 | -0.010 | -0.010 | 18.418 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 39 | LEU | 0 | 0.066 | 0.031 | 14.394 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 40 | LYS | 1 | 0.968 | 1.006 | 16.837 | -12.885 | -12.885 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 41 | LYS | 1 | 0.875 | 0.956 | 19.251 | -12.091 | -12.091 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 42 | TYR | 0 | 0.038 | 0.011 | 16.821 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 43 | ASN | 0 | -0.100 | -0.052 | 14.785 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 44 | LYS | 1 | 0.872 | 0.936 | 8.019 | -30.489 | -30.489 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 45 | ASP | -1 | -0.886 | -0.953 | 10.446 | 25.437 | 25.437 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 46 | ALA | 0 | 0.011 | 0.005 | 10.104 | 2.859 | 2.859 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 47 | LYS | 1 | 0.856 | 0.939 | 10.241 | -28.929 | -28.929 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 48 | ILE | 0 | 0.012 | -0.003 | 12.866 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 49 | ILE | 0 | -0.040 | -0.018 | 13.859 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 50 | ASP | -1 | -0.767 | -0.847 | 16.779 | 13.216 | 13.216 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 51 | ILE | 0 | 0.001 | 0.011 | 17.000 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 52 | SER | 0 | 0.007 | -0.021 | 20.619 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 53 | HIS | 1 | 0.790 | 0.866 | 22.759 | -12.143 | -12.143 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 54 | GLU | -1 | -0.850 | -0.925 | 26.960 | 9.548 | 9.548 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 55 | ILE | 0 | -0.065 | -0.011 | 25.777 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 56 | LYS | 1 | 0.922 | 0.936 | 29.663 | -9.105 | -9.105 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 57 | PRO | 0 | 0.044 | 0.011 | 32.807 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 58 | PHE | 0 | -0.030 | -0.018 | 33.081 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ASN | 0 | -0.006 | 0.002 | 32.801 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | ILE | 0 | 0.057 | 0.012 | 29.436 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | TYR | 0 | 0.026 | 0.016 | 28.670 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | HIS | 0 | -0.003 | 0.015 | 28.824 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | GLY | 0 | 0.030 | 0.009 | 26.360 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | ALA | 0 | 0.044 | 0.028 | 24.583 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | TYR | 0 | -0.039 | -0.055 | 23.964 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | VAL | 0 | -0.025 | -0.006 | 22.804 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | LEU | 0 | -0.003 | -0.005 | 20.041 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | LEU | 0 | -0.051 | -0.023 | 19.206 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | THR | 0 | -0.031 | -0.034 | 19.715 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | ALA | 0 | -0.005 | 0.000 | 18.258 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | ILE | 0 | 0.021 | 0.009 | 14.167 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | PRO | 0 | -0.058 | -0.030 | 13.438 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | TYR | 0 | -0.050 | -0.011 | 12.951 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | PHE | 0 | -0.025 | 0.005 | 10.727 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | PRO | 0 | 0.036 | 0.044 | 5.282 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | PRO | 0 | 0.040 | 0.017 | 4.952 | -1.672 | -1.672 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | SER | 0 | 0.006 | -0.017 | 7.074 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | VAL | 0 | -0.010 | 0.006 | 9.498 | -1.608 | -1.608 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | HIS | 0 | 0.008 | 0.026 | 11.793 | -1.310 | -1.310 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | VAL | 0 | -0.003 | 0.011 | 15.937 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ALA | 0 | -0.034 | -0.019 | 19.189 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | VAL | 0 | -0.040 | -0.036 | 22.355 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | ILE | 0 | -0.005 | -0.005 | 25.748 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | ASP | -1 | -0.820 | -0.927 | 28.796 | 9.634 | 9.634 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | PRO | 0 | -0.035 | 0.016 | 31.366 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | THR | 0 | -0.046 | -0.012 | 34.209 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | VAL | 0 | 0.051 | 0.042 | 34.823 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | GLY | 0 | -0.012 | -0.023 | 37.882 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | SER | 0 | -0.045 | -0.058 | 38.211 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | GLU | -1 | -0.787 | -0.853 | 34.468 | 8.119 | 8.119 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | ARG | 1 | 0.788 | 0.870 | 32.197 | -8.024 | -8.024 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | LYS | 1 | 0.882 | 0.937 | 28.572 | -10.066 | -10.066 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | SER | 0 | 0.012 | 0.007 | 25.872 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | ILE | 0 | -0.027 | -0.018 | 23.593 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | VAL | 0 | 0.016 | 0.015 | 17.704 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | ILE | 0 | -0.036 | -0.002 | 18.413 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | GLU | -1 | -0.741 | -0.841 | 13.652 | 20.021 | 20.021 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | THR | 0 | -0.016 | -0.017 | 12.877 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | LYS | 1 | 0.864 | 0.911 | 13.566 | -14.024 | -14.024 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | SER | 0 | -0.043 | -0.032 | 8.814 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | GLY | 0 | 0.037 | 0.023 | 8.372 | 2.337 | 2.337 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | TYR | 0 | -0.067 | -0.034 | 9.470 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | TYR | 0 | 0.046 | 0.010 | 11.326 | -1.523 | -1.523 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | LEU | 0 | -0.047 | -0.019 | 14.215 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | VAL | 0 | 0.034 | 0.012 | 17.061 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | GLY | 0 | 0.035 | -0.001 | 19.687 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | PRO | 0 | -0.012 | 0.007 | 23.339 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | ASP | -1 | -0.791 | -0.888 | 26.468 | 10.665 | 10.665 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | ASN | 0 | -0.037 | -0.052 | 27.908 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | GLY | 0 | 0.047 | 0.024 | 27.787 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | LEU | 0 | 0.004 | 0.018 | 24.850 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | PHE | 0 | 0.015 | -0.004 | 19.827 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | THR | 0 | -0.003 | -0.017 | 22.217 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | TYR | 0 | 0.009 | -0.007 | 23.510 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | VAL | 0 | 0.031 | 0.014 | 17.388 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | ALA | 0 | 0.045 | 0.027 | 18.346 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | GLH | 0 | -0.076 | -0.074 | 19.505 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LYS | 1 | 0.926 | 0.969 | 17.648 | -14.020 | -14.020 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | LEU | 0 | -0.001 | 0.008 | 13.224 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | GLY | 0 | 0.012 | 0.011 | 15.361 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | ILE | 0 | 0.058 | 0.022 | 16.772 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | LYS | 1 | 0.763 | 0.891 | 12.964 | -20.303 | -20.303 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | ARG | 1 | 0.800 | 0.872 | 17.146 | -15.912 | -15.912 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ILE | 0 | 0.003 | 0.004 | 19.611 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | ILE | 0 | 0.000 | 0.025 | 18.728 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LYS | 1 | 0.835 | 0.914 | 22.736 | -9.882 | -9.882 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | ILE | 0 | -0.091 | -0.041 | 22.267 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | ASP | -1 | -0.880 | -0.933 | 25.435 | 9.727 | 9.727 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | GLU | -1 | -0.963 | -0.991 | 28.318 | 8.975 | 8.975 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLU | -1 | -0.948 | -0.971 | 24.669 | 12.241 | 12.241 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | ARG | 1 | 0.766 | 0.870 | 21.801 | -12.782 | -12.782 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | GLY | 0 | 0.115 | 0.059 | 29.402 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | ARG | 1 | 0.867 | 0.899 | 27.393 | -10.044 | -10.044 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | ASP | -1 | -0.873 | -0.936 | 25.663 | 11.346 | 11.346 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | VAL | 0 | 0.035 | 0.015 | 25.424 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | TYR | 0 | 0.079 | 0.047 | 22.323 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | ALA | 0 | -0.035 | -0.010 | 20.579 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | VAL | 0 | 0.011 | -0.004 | 19.656 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | VAL | 0 | 0.056 | 0.045 | 19.017 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | GLY | 0 | 0.040 | 0.013 | 16.489 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | ALA | 0 | -0.018 | -0.022 | 14.918 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | GLU | -1 | -0.857 | -0.920 | 15.114 | 15.411 | 15.411 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | ILE | 0 | -0.011 | 0.004 | 12.285 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | LEU | 0 | -0.041 | -0.024 | 9.910 | 1.415 | 1.415 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | ILE | 0 | -0.095 | -0.047 | 10.816 | 1.896 | 1.896 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | ASN | 0 | -0.014 | -0.002 | 12.851 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | ASN | 0 | -0.016 | -0.010 | 7.139 | 1.198 | 1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | GLY | 0 | 0.049 | 0.026 | 10.416 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | TYR | 0 | -0.028 | -0.033 | 13.083 | -0.657 | -0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | ASP | -1 | -0.859 | -0.914 | 16.782 | 15.933 | 15.933 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | GLY | 0 | 0.013 | -0.014 | 20.092 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | GLU | -1 | -0.853 | -0.906 | 23.653 | 9.979 | 9.979 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | GLU | -1 | -0.816 | -0.923 | 22.376 | 13.569 | 13.569 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 162 | LEU | 0 | -0.033 | -0.019 | 25.489 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 163 | ASP | -1 | -0.942 | -0.962 | 26.164 | 10.102 | 10.102 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 164 | GLU | -1 | -0.946 | -0.977 | 27.264 | 10.617 | 10.617 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 165 | MET | 0 | -0.051 | -0.018 | 22.291 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 166 | VAL | 0 | -0.028 | -0.007 | 28.004 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 167 | LYS | 1 | 0.892 | 0.940 | 26.259 | -10.243 | -10.243 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 168 | ILE | 0 | -0.035 | -0.016 | 28.103 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 169 | ASP | -1 | -0.778 | -0.868 | 30.562 | 8.497 | 8.497 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 170 | GLU | -1 | -0.807 | -0.868 | 27.739 | 10.354 | 10.354 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 171 | THR | 0 | -0.079 | -0.061 | 32.211 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 172 | LYS | 1 | 0.882 | 0.946 | 35.273 | -7.289 | -7.289 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 173 | LYS | 1 | 0.770 | 0.889 | 33.858 | -8.396 | -8.396 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 174 | ARG | 1 | 0.919 | 0.949 | 34.378 | -8.574 | -8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 175 | VAL | 0 | -0.061 | -0.026 | 36.030 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 176 | ILE | 0 | -0.047 | -0.027 | 29.126 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 177 | HIS | 0 | 0.049 | 0.019 | 29.923 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 178 | ILE | 0 | -0.087 | -0.018 | 32.700 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 179 | ASP | -1 | -0.788 | -0.864 | 32.536 | 9.228 | 9.228 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 180 | ARG | 1 | 0.939 | 0.961 | 31.455 | -9.414 | -9.414 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 181 | PHE | 0 | -0.069 | -0.048 | 33.037 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 182 | GLY | 0 | 0.015 | 0.008 | 36.771 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 183 | ASN | 0 | -0.031 | -0.004 | 34.611 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 184 | ILE | 0 | 0.032 | 0.013 | 36.018 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 185 | ILE | 0 | 0.023 | 0.034 | 30.597 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 186 | THR | 0 | -0.006 | -0.002 | 34.233 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 187 | ASN | 0 | 0.028 | 0.010 | 31.831 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 188 | ILE | 0 | -0.001 | -0.016 | 32.732 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 189 | LYS | 1 | 0.867 | 0.951 | 27.608 | -10.076 | -10.076 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 190 | LYS | 1 | 0.830 | 0.880 | 31.679 | -8.402 | -8.402 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 191 | ASP | -1 | -0.861 | -0.944 | 30.066 | 9.530 | 9.530 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 192 | GLU | -1 | -0.814 | -0.886 | 32.770 | 8.409 | 8.409 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 193 | VAL | 0 | 0.027 | 0.038 | 36.552 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 194 | THR | 0 | -0.004 | -0.004 | 35.502 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 195 | PHE | 0 | 0.013 | -0.019 | 37.856 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 196 | LYS | 1 | 0.847 | 0.931 | 40.290 | -6.662 | -6.662 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 197 | TYR | 0 | -0.007 | 0.001 | 42.153 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 198 | TYR | 0 | 0.022 | 0.004 | 40.508 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 199 | ASP | -1 | -0.792 | -0.881 | 45.132 | 6.048 | 6.048 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 200 | THR | 0 | -0.067 | -0.055 | 45.653 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 201 | ILE | 0 | -0.009 | 0.005 | 41.770 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 202 | MET | 0 | -0.017 | 0.012 | 45.958 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 203 | ILE | 0 | -0.020 | -0.026 | 41.421 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 204 | LYS | 1 | 0.875 | 0.940 | 45.526 | -6.362 | -6.362 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 205 | ILE | 0 | -0.030 | -0.028 | 43.017 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 206 | ARG | 1 | 0.848 | 0.936 | 44.758 | -6.381 | -6.381 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 207 | HIS | 0 | -0.036 | -0.020 | 44.691 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 208 | LYS | 1 | 0.884 | 0.920 | 40.956 | -7.406 | -7.406 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 209 | ASN | 0 | -0.017 | -0.013 | 45.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 210 | GLY | 0 | 0.069 | 0.047 | 48.925 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 211 | ILE | 0 | -0.044 | -0.014 | 50.427 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 212 | GLU | -1 | -0.800 | -0.899 | 49.404 | 6.202 | 6.202 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 213 | LYS | 1 | 0.815 | 0.908 | 48.018 | -6.422 | -6.422 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 214 | ILE | 0 | 0.013 | 0.012 | 48.722 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 215 | ILE | 0 | -0.014 | 0.002 | 44.382 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 216 | LYS | 1 | 0.949 | 0.964 | 48.232 | -5.697 | -5.697 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 217 | CYS | 0 | -0.038 | -0.008 | 43.362 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 218 | LYS | 1 | 0.913 | 0.948 | 44.998 | -6.460 | -6.460 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 219 | PHE | 0 | 0.024 | 0.007 | 37.053 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 220 | VAL | 0 | -0.029 | -0.012 | 39.540 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 221 | LYS | 1 | 0.813 | 0.915 | 36.416 | -7.629 | -7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 222 | SER | 0 | 0.005 | 0.008 | 35.637 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 223 | TYR | 0 | -0.023 | -0.044 | 33.092 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 224 | PHE | 0 | -0.056 | -0.037 | 37.024 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 225 | GLU | -1 | -0.797 | -0.910 | 40.089 | 7.284 | 7.284 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 226 | GLU | -1 | -0.839 | -0.920 | 43.091 | 6.487 | 6.487 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 227 | LYS | 1 | 0.940 | 0.984 | 44.036 | -6.879 | -6.879 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 228 | ASN | 0 | -0.035 | -0.016 | 46.401 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 229 | ASN | 0 | -0.015 | -0.003 | 46.871 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 230 | PHE | 0 | 0.037 | 0.007 | 44.133 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 231 | ILE | 0 | 0.014 | 0.023 | 40.179 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 232 | CYS | 0 | -0.018 | -0.005 | 39.284 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 233 | LEU | 0 | -0.015 | -0.013 | 34.737 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 234 | ILE | 0 | 0.051 | 0.029 | 30.682 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 235 | ASN | 0 | 0.006 | 0.004 | 29.472 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 236 | SER | 0 | -0.002 | -0.033 | 25.613 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 237 | GLU | -1 | -0.842 | -0.861 | 24.304 | 11.328 | 11.328 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 238 | GLY | 0 | -0.055 | -0.027 | 25.908 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 239 | PHE | 0 | -0.015 | -0.010 | 26.634 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 240 | LEU | 0 | -0.025 | -0.004 | 30.974 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 241 | GLU | -1 | -0.813 | -0.881 | 32.785 | 8.915 | 8.915 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 242 | ILE | 0 | -0.003 | -0.003 | 35.699 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 243 | SER | 0 | -0.012 | -0.034 | 38.064 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 244 | LYS | 1 | 0.916 | 0.947 | 40.138 | -6.743 | -6.743 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 245 | PHE | 0 | 0.023 | 0.011 | 42.268 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 246 | MET | 0 | -0.051 | -0.034 | 39.289 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 247 | ASP | -1 | -0.760 | -0.850 | 42.782 | 6.564 | 6.564 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 248 | ASN | 0 | 0.013 | 0.004 | 40.541 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 249 | ALA | 0 | 0.038 | 0.006 | 40.945 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 250 | SER | 0 | 0.011 | 0.012 | 39.653 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 251 | LYS | 1 | 0.868 | 0.929 | 41.769 | -6.776 | -6.776 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 252 | LEU | 0 | -0.091 | -0.048 | 44.761 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 253 | LEU | 0 | -0.038 | -0.019 | 43.681 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 254 | ASN | 0 | -0.053 | -0.034 | 45.597 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 255 | VAL | 0 | -0.031 | 0.008 | 40.407 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 256 | ASP | -1 | -0.817 | -0.921 | 39.532 | 7.772 | 7.772 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 257 | TYR | 0 | 0.005 | -0.027 | 32.301 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 258 | LEU | 0 | -0.046 | -0.027 | 35.101 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 259 | ASP | -1 | -0.761 | -0.851 | 38.334 | 6.979 | 6.979 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 260 | GLU | -1 | -0.838 | -0.926 | 40.151 | 7.044 | 7.044 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 261 | ILE | 0 | -0.037 | -0.026 | 38.919 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 262 | GLU | -1 | -0.854 | -0.919 | 41.726 | 6.637 | 6.637 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 263 | ILE | 0 | -0.013 | -0.003 | 39.709 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 264 | GLU | -1 | -0.927 | -0.968 | 44.084 | 6.142 | 6.142 | 0.000 | 0.000 | 0.000 | 0.000 |