![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KG343
Calculation Name: 1YQF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1YQF
Chain ID: A
UniProt ID: Q4Q7K6
Base Structure: X-ray
Registration Date: 2023-09-21
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 | OptH |
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 | 182 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1809265.567645 |
---|---|
FMO2-HF: Nuclear repulsion | 1736353.743869 |
FMO2-HF: Total energy | -72911.823775 |
FMO2-MP2: Total energy | -73123.123142 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032888/ligand_interaction/ligand_F032888.png)
Ligand Interaction
![ligand interaction](./Kdata/F032888/ligand_interaction/ligand_interaction_F032888.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:14:ALA)
Summations of interaction energy for
fragment #1(A:14:ALA)
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. |
-8.533 | -4.133 | 2.84 | -2.903 | -4.336 | -0.023 |
Interaction energy analysis for fragmet #1(A:14:ALA)
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 | 16 | ASP | -1 | -0.902 | -0.959 | 2.427 | -8.832 | -5.560 | 1.618 | -2.118 | -2.771 | -0.019 |
4 | A | 17 | ALA | 0 | 0.050 | 0.031 | 2.338 | 0.072 | 0.939 | 1.218 | -0.746 | -1.339 | -0.004 |
5 | A | 18 | ALA | 0 | 0.019 | 0.008 | 3.841 | 1.133 | 1.394 | 0.004 | -0.039 | -0.226 | 0.000 |
6 | A | 19 | LEU | 0 | -0.014 | -0.001 | 6.185 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 20 | ALA | 0 | 0.032 | 0.018 | 7.136 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 21 | ASP | -1 | -0.936 | -0.979 | 7.541 | -1.301 | -1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 22 | ALA | 0 | -0.045 | -0.023 | 10.080 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 23 | THR | 0 | 0.037 | 0.016 | 11.440 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 24 | ARG | 1 | 0.871 | 0.948 | 11.367 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 25 | ARG | 1 | 0.922 | 0.958 | 10.691 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 26 | GLU | -1 | -0.858 | -0.918 | 15.998 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 27 | LEU | 0 | -0.023 | -0.013 | 16.766 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 28 | GLU | -1 | -0.953 | -0.980 | 16.983 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 29 | GLU | -1 | -0.968 | -0.976 | 20.002 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 30 | GLU | -1 | -0.807 | -0.916 | 21.779 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 31 | MET | 0 | -0.086 | -0.048 | 22.385 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 32 | GLY | 0 | -0.039 | -0.012 | 24.591 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 33 | ARG | 1 | 0.815 | 0.932 | 26.235 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 34 | SER | 0 | -0.068 | -0.045 | 28.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 35 | ASP | -1 | -0.886 | -0.949 | 30.771 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 36 | LYS | 1 | 0.887 | 0.964 | 26.894 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 37 | PRO | 0 | 0.012 | 0.001 | 31.120 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 38 | GLU | -1 | -0.914 | -0.953 | 33.806 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 39 | GLN | 0 | -0.059 | -0.028 | 36.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 40 | PRO | 0 | -0.004 | 0.018 | 37.514 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 41 | THR | 0 | -0.007 | -0.016 | 41.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 42 | PRO | 0 | -0.019 | -0.002 | 43.331 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 43 | PRO | 0 | 0.031 | 0.005 | 45.663 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 44 | ALA | 0 | 0.006 | -0.002 | 49.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 45 | GLY | 0 | -0.045 | -0.024 | 51.984 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 46 | TRP | 0 | -0.008 | 0.000 | 47.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 47 | GLN | 0 | -0.001 | 0.002 | 44.339 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 48 | VAL | 0 | 0.024 | 0.016 | 40.086 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 49 | VAL | 0 | -0.012 | -0.001 | 41.053 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 50 | ARG | 1 | 0.966 | 0.997 | 30.795 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 51 | LYS | 1 | 0.965 | 0.991 | 36.795 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 52 | PRO | 0 | -0.003 | -0.005 | 35.394 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 53 | GLY | 0 | -0.008 | -0.007 | 31.104 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 54 | THR | 0 | -0.079 | -0.045 | 30.428 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 55 | CYS | 0 | 0.071 | 0.039 | 30.582 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 56 | THR | 0 | -0.052 | -0.014 | 33.066 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 57 | PHE | 0 | -0.015 | -0.021 | 34.181 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 58 | ASP | -1 | -0.781 | -0.875 | 39.393 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 59 | LEU | 0 | -0.018 | -0.002 | 43.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 60 | THR | 0 | -0.025 | -0.019 | 45.656 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 61 | LYS | 1 | 0.938 | 0.962 | 48.676 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 62 | SER | 0 | -0.010 | 0.010 | 52.183 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 63 | PHE | 0 | -0.040 | -0.032 | 55.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 64 | GLU | -1 | -0.905 | -0.947 | 58.580 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 65 | GLY | 0 | -0.082 | -0.042 | 60.943 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 66 | GLU | -1 | -0.834 | -0.890 | 57.763 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 67 | ASP | -1 | -0.926 | -0.965 | 53.411 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 68 | LEU | 0 | -0.024 | -0.021 | 52.568 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 69 | VAL | 0 | -0.033 | -0.029 | 46.545 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 70 | VAL | 0 | 0.016 | 0.024 | 45.341 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 71 | ARG | 1 | 0.800 | 0.894 | 41.550 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 72 | TYR | 0 | 0.026 | 0.011 | 38.319 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 73 | SER | 0 | -0.005 | -0.018 | 34.665 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 74 | THR | 0 | 0.032 | 0.008 | 32.094 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 75 | ASN | 0 | -0.024 | 0.002 | 29.916 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 76 | GLN | 0 | 0.021 | 0.012 | 29.649 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 77 | ASP | -1 | -0.920 | -0.963 | 31.079 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 78 | SER | 0 | -0.074 | -0.035 | 29.441 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 79 | ASP | -1 | -0.881 | -0.937 | 30.856 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 80 | LYS | 1 | 0.899 | 0.944 | 34.105 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 81 | ALA | 0 | 0.010 | 0.010 | 32.927 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 82 | ASN | 0 | -0.057 | -0.045 | 34.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 83 | SER | 0 | 0.006 | 0.019 | 38.448 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 84 | HIS | 0 | 0.062 | 0.028 | 36.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 85 | ASN | 0 | -0.019 | -0.008 | 40.346 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 86 | ILE | 0 | -0.019 | -0.012 | 41.645 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 87 | PHE | 0 | -0.043 | -0.010 | 41.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 88 | VAL | 0 | 0.007 | 0.006 | 46.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 89 | TYR | 0 | -0.025 | -0.027 | 45.906 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 90 | ILE | 0 | -0.011 | -0.006 | 51.163 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 91 | THR | 0 | -0.046 | -0.039 | 53.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 92 | GLN | 0 | 0.040 | 0.023 | 55.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 93 | LYS | 1 | 1.009 | 0.990 | 58.881 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 94 | ASN | 0 | -0.084 | -0.057 | 60.760 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 95 | GLY | 0 | 0.050 | 0.039 | 57.484 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 96 | GLN | 0 | 0.031 | 0.022 | 56.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 97 | THR | 0 | -0.037 | -0.010 | 52.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 98 | MET | 0 | -0.019 | 0.002 | 55.066 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 99 | GLN | 0 | -0.024 | -0.021 | 47.654 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 100 | ALA | 0 | 0.001 | -0.007 | 51.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 101 | ASP | -1 | -0.798 | -0.892 | 47.267 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 102 | LEU | 0 | -0.016 | -0.029 | 47.385 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 103 | SER | 0 | -0.006 | 0.004 | 44.799 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 104 | ILE | 0 | -0.070 | -0.019 | 43.242 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 105 | GLU | -1 | -0.888 | -0.956 | 43.682 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 106 | GLU | -1 | -0.931 | -0.968 | 44.901 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 107 | GLY | 0 | -0.066 | -0.028 | 45.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 108 | GLU | -1 | -0.928 | -0.948 | 47.363 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 109 | LEU | 0 | -0.053 | -0.035 | 48.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 110 | VAL | 0 | 0.035 | 0.033 | 49.175 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 111 | LEU | 0 | -0.035 | -0.027 | 49.803 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 112 | ASN | 0 | 0.002 | -0.015 | 47.406 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 113 | ASN | 0 | -0.080 | -0.046 | 50.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 114 | ILE | 0 | 0.046 | 0.028 | 52.245 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 115 | ARG | 1 | 0.910 | 0.978 | 49.471 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 116 | PHE | 0 | -0.011 | -0.022 | 54.976 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 117 | TYR | 0 | -0.004 | -0.015 | 49.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 118 | ASP | -1 | -0.908 | -0.958 | 55.822 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 119 | GLU | -1 | -0.973 | -0.983 | 53.865 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 120 | ALA | 0 | 0.021 | -0.002 | 52.460 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 121 | ALA | 0 | 0.002 | 0.004 | 49.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 122 | LEU | 0 | 0.033 | 0.029 | 48.955 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 123 | ALA | 0 | -0.001 | 0.005 | 49.456 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 124 | LYS | 1 | 0.936 | 0.968 | 46.749 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 125 | ASP | -1 | -0.891 | -0.927 | 45.132 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 126 | THR | 0 | -0.036 | -0.028 | 39.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 127 | GLY | 0 | 0.001 | -0.019 | 39.307 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 128 | ALA | 0 | 0.025 | 0.007 | 38.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 129 | GLU | -1 | -0.885 | -0.957 | 40.632 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 130 | ALA | 0 | -0.062 | -0.020 | 43.754 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 131 | GLU | -1 | -0.869 | -0.936 | 42.238 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 132 | ALA | 0 | 0.000 | -0.006 | 44.485 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 133 | LYS | 1 | 0.955 | 0.974 | 46.029 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 134 | ARG | 1 | 0.853 | 0.936 | 44.165 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 135 | ASN | 0 | -0.049 | -0.024 | 44.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 136 | GLU | -1 | -0.976 | -0.968 | 48.862 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 137 | LEU | 0 | -0.066 | -0.024 | 52.139 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 138 | TYR | 0 | -0.013 | -0.005 | 53.782 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 139 | THR | 0 | -0.006 | -0.012 | 50.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 140 | GLY | 0 | 0.042 | 0.025 | 53.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 141 | PRO | 0 | -0.062 | -0.025 | 56.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 142 | LEU | 0 | 0.031 | 0.006 | 54.209 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 143 | VAL | 0 | 0.039 | 0.013 | 54.295 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 144 | HIS | 0 | -0.010 | -0.007 | 55.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 145 | GLU | -1 | -0.972 | -0.989 | 57.221 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 146 | LEU | 0 | -0.078 | -0.020 | 58.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 147 | ASP | -1 | -0.888 | -0.940 | 61.766 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 148 | TYR | 0 | -0.016 | -0.019 | 61.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 149 | ASP | -1 | -0.902 | -0.955 | 63.477 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 150 | LEU | 0 | -0.011 | -0.010 | 62.029 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 151 | LEU | 0 | 0.058 | 0.024 | 56.919 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 152 | ASN | 0 | 0.043 | 0.026 | 59.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 153 | CYS | 0 | -0.059 | -0.037 | 61.392 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 154 | VAL | 0 | -0.022 | -0.007 | 57.183 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 155 | MET | 0 | 0.053 | 0.035 | 53.618 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 156 | THR | 0 | 0.014 | 0.018 | 57.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 157 | TYR | 0 | -0.082 | -0.047 | 57.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 158 | LEU | 0 | 0.008 | -0.005 | 53.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 159 | GLU | -1 | -0.894 | -0.934 | 55.828 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 160 | LYS | 1 | 0.880 | 0.934 | 56.892 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 161 | ARG | 1 | 0.753 | 0.870 | 55.834 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 162 | GLY | 0 | -0.044 | -0.024 | 53.724 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 163 | VAL | 0 | -0.008 | 0.005 | 50.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 164 | ASP | -1 | -0.812 | -0.923 | 51.567 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 165 | GLU | -1 | -0.889 | -0.957 | 49.943 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 166 | LYS | 1 | 0.889 | 0.948 | 48.648 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 167 | LEU | 0 | -0.029 | -0.002 | 46.072 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 168 | GLY | 0 | 0.044 | 0.010 | 45.607 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 169 | GLU | -1 | -0.906 | -0.955 | 43.885 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 170 | PHE | 0 | 0.014 | 0.004 | 41.734 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 171 | VAL | 0 | 0.016 | 0.007 | 40.536 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 172 | VAL | 0 | 0.005 | 0.015 | 39.297 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 173 | LEU | 0 | 0.016 | 0.001 | 37.972 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 174 | TYR | 0 | -0.049 | -0.037 | 36.531 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 175 | SER | 0 | -0.016 | -0.023 | 35.256 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 176 | PHE | 0 | 0.003 | 0.010 | 33.342 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 177 | TRP | 0 | -0.029 | -0.006 | 32.104 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 178 | ALA | 0 | -0.017 | -0.028 | 31.460 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 179 | GLU | -1 | -0.915 | -0.949 | 27.330 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 180 | GLN | 0 | -0.088 | -0.058 | 25.739 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 181 | GLN | 0 | -0.067 | -0.034 | 26.439 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 182 | ASP | -1 | -0.901 | -0.955 | 25.962 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 183 | TYR | 0 | 0.008 | 0.016 | 20.491 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 184 | GLU | -1 | -0.808 | -0.914 | 21.682 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 185 | ALA | 0 | -0.017 | -0.013 | 21.093 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 186 | TRP | 0 | -0.029 | -0.016 | 17.809 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 187 | LEU | 0 | 0.015 | 0.014 | 17.295 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 188 | THR | 0 | -0.023 | -0.005 | 15.984 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 189 | THR | 0 | -0.074 | -0.045 | 16.137 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 190 | MET | 0 | 0.005 | 0.008 | 12.837 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 191 | ASN | 0 | -0.045 | -0.020 | 11.741 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 192 | LYS | 1 | 0.939 | 0.965 | 11.288 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 193 | PHE | 0 | -0.089 | -0.050 | 11.487 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 194 | ALA | 0 | -0.040 | -0.006 | 7.773 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 195 | SER | 0 | -0.060 | -0.011 | 6.922 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |