![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 668YZ
Calculation Name: 1J6R-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1J6R
Chain ID: A
UniProt ID: Q9WYA6
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 197 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2194608.484225 |
---|---|
FMO2-HF: Nuclear repulsion | 2117351.860166 |
FMO2-HF: Total energy | -77256.624059 |
FMO2-MP2: Total energy | -77485.157197 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F020477/ligand_interaction/ligand_F020477.png)
Ligand Interaction
![ligand interaction](./Kdata/F020477/ligand_interaction/ligand_interaction_F020477.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:HIS)
Summations of interaction energy for
fragment #1(A:1:HIS)
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. |
-15.849 | -12.429 | 1.42 | -1.602 | -3.237 | -0.006 |
Interaction energy analysis for fragmet #1(A:1:HIS)
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 | MET | 0 | -0.003 | 0.009 | 2.120 | -2.120 | 0.521 | 1.416 | -1.305 | -2.751 | -0.004 |
4 | A | 4 | PRO | 0 | -0.055 | -0.004 | 5.281 | 0.066 | 0.145 | -0.001 | -0.003 | -0.075 | 0.000 |
5 | A | 5 | LYS | 1 | 0.861 | 0.891 | 7.401 | 3.833 | 3.833 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.042 | -0.023 | 11.222 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | GLU | -1 | -0.921 | -0.945 | 14.406 | -1.400 | -1.400 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | ILE | 0 | -0.071 | -0.042 | 17.050 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ALA | 0 | 0.053 | 0.024 | 20.647 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | PRO | 0 | 0.035 | 0.002 | 23.838 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | SER | 0 | -0.009 | -0.019 | 25.848 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLU | -1 | -0.915 | -0.926 | 24.920 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ILE | 0 | -0.065 | -0.022 | 22.772 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | LYS | 1 | 0.828 | 0.903 | 26.696 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ILE | 0 | 0.015 | 0.013 | 28.808 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PRO | 0 | -0.002 | -0.004 | 30.904 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | ASP | -1 | -0.758 | -0.869 | 34.099 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | ASN | 0 | 0.023 | -0.002 | 37.191 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | VAL | 0 | -0.023 | 0.007 | 32.063 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | LEU | 0 | 0.020 | 0.009 | 33.548 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | LYS | 1 | 0.851 | 0.911 | 35.169 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ALA | 0 | -0.018 | -0.015 | 37.273 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | LYS | 1 | 0.796 | 0.902 | 30.013 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | LEU | 0 | -0.044 | -0.013 | 34.629 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLY | 0 | 0.035 | 0.022 | 37.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PHE | 0 | -0.020 | -0.012 | 40.608 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.033 | 0.010 | 41.291 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | GLY | 0 | -0.051 | -0.027 | 42.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | ALA | 0 | -0.002 | 0.013 | 44.398 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLU | -1 | -0.925 | -0.958 | 44.584 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLU | -1 | -0.872 | -0.948 | 43.641 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ILE | 0 | -0.072 | -0.023 | 41.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | PRO | 0 | 0.018 | 0.013 | 44.487 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | GLU | -1 | -0.912 | -0.970 | 46.514 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | GLU | -1 | -0.992 | -0.994 | 47.548 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | PHE | 0 | 0.029 | 0.002 | 43.175 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 0.925 | 0.982 | 42.749 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | LYS | 1 | 0.977 | 0.969 | 42.110 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | THR | 0 | 0.016 | 0.016 | 40.828 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | 0.059 | 0.030 | 37.219 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.017 | -0.002 | 37.191 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ARG | 1 | 0.802 | 0.881 | 36.964 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ALA | 0 | 0.030 | 0.003 | 35.152 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | TYR | 0 | -0.017 | -0.003 | 30.611 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | GLU | -1 | -0.880 | -0.956 | 32.083 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | GLU | -1 | -0.807 | -0.882 | 32.311 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | LEU | 0 | -0.023 | -0.011 | 26.789 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | LEU | 0 | -0.053 | -0.031 | 27.773 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ASP | -1 | -0.902 | -0.927 | 27.901 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | ALA | 0 | -0.032 | -0.010 | 26.982 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | -0.045 | -0.030 | 23.881 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LYS | 1 | 0.887 | 0.915 | 19.761 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | PRO | 0 | -0.027 | -0.013 | 19.006 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | VAL | 0 | 0.026 | 0.024 | 13.095 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | VAL | 0 | -0.036 | -0.020 | 14.906 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | LEU | 0 | 0.022 | 0.012 | 8.510 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | TRP | 0 | -0.027 | -0.021 | 10.069 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | ARG | 1 | 0.883 | 0.930 | 4.391 | -1.876 | -1.678 | -0.001 | -0.021 | -0.175 | 0.000 |
59 | A | 59 | ASP | -1 | -0.800 | -0.854 | 7.705 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | PHE | 0 | -0.007 | -0.009 | 7.242 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.790 | -0.883 | 9.486 | 1.100 | 1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | VAL | 0 | -0.062 | -0.038 | 11.797 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASP | -1 | -0.909 | -0.964 | 14.520 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | GLY | 0 | -0.038 | -0.004 | 17.900 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | SER | 0 | -0.050 | -0.019 | 16.559 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | LEU | 0 | 0.009 | 0.006 | 17.308 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | SER | 0 | -0.076 | -0.049 | 16.219 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | PHE | 0 | 0.048 | 0.018 | 10.872 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | ASP | -1 | -0.832 | -0.898 | 6.540 | 1.499 | 1.499 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.793 | -0.879 | 10.115 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | MET | 0 | -0.013 | 0.011 | 11.367 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ARG | 1 | 0.943 | 0.956 | 15.131 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | LEU | 0 | -0.005 | 0.009 | 16.358 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | THR | 0 | -0.036 | -0.035 | 19.876 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | GLY | 0 | 0.039 | 0.043 | 23.514 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | GLU | -1 | -0.914 | -0.958 | 25.739 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | LEU | 0 | -0.029 | -0.018 | 25.609 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ALA | 0 | 0.012 | -0.006 | 21.728 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | THR | 0 | 0.015 | 0.002 | 23.043 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | LYS | 1 | 0.906 | 0.968 | 25.020 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | HIS | 0 | -0.002 | -0.003 | 23.562 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | 0.007 | 0.005 | 18.500 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | SER | 0 | -0.030 | 0.002 | 20.577 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | 0.020 | 0.011 | 22.427 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | SER | 0 | -0.026 | -0.029 | 18.788 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | LYS | 1 | 0.863 | 0.932 | 15.115 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | ILE | 0 | 0.024 | 0.003 | 12.103 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | ILE | 0 | -0.013 | -0.001 | 13.104 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | THR | 0 | -0.038 | -0.030 | 11.578 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | VAL | 0 | -0.027 | -0.012 | 9.851 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PHE | 0 | 0.012 | -0.017 | 11.298 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | 0.028 | 0.012 | 11.555 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | ALA | 0 | 0.008 | 0.014 | 13.708 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | THR | 0 | 0.014 | -0.017 | 15.424 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | LEU | 0 | 0.017 | 0.011 | 17.899 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | GLY | 0 | 0.079 | 0.052 | 18.628 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.831 | 0.870 | 19.553 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | LYN | 0 | 0.084 | 0.063 | 21.857 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | VAL | 0 | 0.022 | 0.024 | 23.882 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ASP | -1 | -0.770 | -0.881 | 23.819 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.829 | -0.898 | 25.069 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.833 | 0.913 | 28.093 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | ILE | 0 | -0.042 | -0.019 | 28.100 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.791 | -0.875 | 30.580 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.919 | -0.948 | 32.080 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | TYR | 0 | -0.076 | -0.071 | 34.044 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | PHE | 0 | 0.029 | 0.013 | 33.482 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ARG | 1 | 0.775 | 0.866 | 32.329 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | LYS | 1 | 0.804 | 0.907 | 36.761 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLY | 0 | 0.010 | 0.024 | 40.219 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | GLU | -1 | -0.876 | -0.924 | 39.231 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | ASP | -1 | -0.856 | -0.943 | 38.535 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | LEU | 0 | -0.021 | -0.010 | 38.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | -0.007 | 0.009 | 36.261 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ALA | 0 | 0.046 | 0.013 | 34.701 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | PHE | 0 | -0.029 | -0.007 | 33.765 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | PHE | 0 | -0.006 | -0.016 | 34.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | ILE | 0 | 0.022 | 0.020 | 30.139 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASP | -1 | -0.742 | -0.854 | 29.631 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.052 | 0.034 | 29.712 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ILE | 0 | 0.005 | -0.013 | 29.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ALA | 0 | 0.025 | 0.010 | 26.338 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.060 | -0.049 | 25.746 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLU | -1 | -0.858 | -0.916 | 26.336 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | MET | 0 | -0.019 | 0.004 | 24.291 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | VAL | 0 | 0.043 | 0.021 | 19.991 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLU | -1 | -0.721 | -0.824 | 21.302 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | TYR | 0 | -0.038 | -0.046 | 23.306 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.012 | 0.021 | 20.112 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | LEU | 0 | 0.014 | 0.008 | 17.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.777 | 0.858 | 19.945 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | LYS | 1 | 0.898 | 0.955 | 21.552 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.037 | 0.016 | 15.603 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ASP | -1 | -0.796 | -0.860 | 18.638 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | 0.020 | 0.005 | 19.905 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | GLU | -1 | -0.902 | -0.956 | 19.569 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LEU | 0 | -0.053 | -0.027 | 14.259 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ARG | 1 | 0.737 | 0.832 | 18.136 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | MET | 0 | -0.037 | -0.005 | 21.192 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | LYS | 1 | 0.908 | 0.948 | 16.818 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | ARG | 1 | 0.786 | 0.889 | 12.083 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | SER | 0 | 0.046 | 0.018 | 19.882 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | ASN | 0 | -0.056 | -0.018 | 18.729 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | LEU | 0 | -0.045 | -0.026 | 17.282 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | GLU | -1 | -0.910 | -0.947 | 21.616 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.004 | 0.005 | 20.346 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.024 | -0.027 | 20.925 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | PHE | 0 | 0.019 | 0.007 | 22.589 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | ARG | 1 | 0.841 | 0.928 | 19.491 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | ILE | 0 | -0.026 | -0.009 | 20.812 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | SER | 0 | 0.051 | -0.003 | 19.952 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | PRO | 0 | -0.033 | -0.016 | 17.920 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | GLY | 0 | 0.006 | 0.005 | 21.013 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.056 | -0.016 | 24.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | GLY | 0 | 0.022 | 0.006 | 26.137 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | ASP | -1 | -0.827 | -0.916 | 27.507 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | LEU | 0 | -0.019 | 0.004 | 20.035 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | PRO | 0 | 0.018 | -0.002 | 21.792 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | LEU | 0 | 0.074 | 0.023 | 21.140 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | SER | 0 | -0.013 | -0.005 | 20.572 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | LEU | 0 | -0.009 | -0.005 | 16.490 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ASN | 0 | 0.055 | 0.014 | 15.650 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | LYS | 1 | 0.845 | 0.918 | 15.510 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | LYS | 1 | 0.777 | 0.885 | 13.187 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ILE | 0 | -0.010 | -0.012 | 11.206 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.025 | 0.010 | 10.785 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | GLU | -1 | -0.803 | -0.885 | 10.665 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | ILE | 0 | -0.065 | -0.033 | 5.939 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | PHE | 0 | -0.031 | -0.025 | 6.006 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | LYS | 1 | 0.832 | 0.922 | 7.748 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | GLU | -1 | -0.927 | -0.963 | 5.355 | -3.020 | -3.020 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | GLU | -1 | -0.910 | -0.940 | 3.696 | -11.365 | -10.863 | 0.006 | -0.273 | -0.236 | -0.002 |
173 | A | 173 | VAL | 0 | -0.022 | -0.023 | 7.362 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | ASP | -1 | -0.911 | -0.940 | 11.126 | -1.537 | -1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | VAL | 0 | -0.054 | -0.027 | 13.125 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASN | 0 | -0.029 | -0.018 | 13.737 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | VAL | 0 | -0.007 | -0.010 | 16.239 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | ILE | 0 | -0.013 | 0.002 | 18.825 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLU | -1 | -0.852 | -0.930 | 21.320 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASP | -1 | -0.834 | -0.921 | 23.237 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | SER | 0 | -0.047 | -0.015 | 24.510 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.030 | -0.032 | 20.604 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | VAL | 0 | -0.011 | 0.010 | 21.722 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | LEU | 0 | -0.009 | 0.000 | 16.746 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | VAL | 0 | 0.007 | 0.015 | 19.118 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | PRO | 0 | 0.042 | 0.004 | 17.767 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ARG | 1 | 0.829 | 0.911 | 20.485 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | LYS | 1 | 0.715 | 0.863 | 22.749 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | THR | 0 | 0.016 | -0.012 | 16.608 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ILE | 0 | -0.034 | -0.003 | 18.395 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | THR | 0 | 0.042 | 0.019 | 14.952 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | ALA | 0 | -0.041 | -0.012 | 15.972 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | PHE | 0 | 0.018 | 0.007 | 14.064 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | VAL | 0 | 0.009 | -0.002 | 16.251 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.020 | 0.023 | 16.217 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | TRP | 0 | -0.003 | -0.011 | 15.231 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ARG | 1 | 0.891 | 0.941 | 18.796 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |