![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: QY1RY
Calculation Name: 3R8K-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3R8K
Chain ID: A
UniProt ID: Q9Y5Z4
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 180 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1856096.61317 |
---|---|
FMO2-HF: Nuclear repulsion | 1785216.5968 |
FMO2-HF: Total energy | -70880.01637 |
FMO2-MP2: Total energy | -71088.377211 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F025114/ligand_interaction/ligand_F025114.png)
Ligand Interaction
![ligand interaction](./Kdata/F025114/ligand_interaction/ligand_interaction_F025114.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:19:ALA)
Summations of interaction energy for
fragment #1(A:19: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. |
-1.296 | 1.07 | -0.009 | -1.159 | -1.197 | 0.004 |
Interaction energy analysis for fragmet #1(A:19: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 | 21 | GLU | -1 | -0.978 | -0.978 | 3.814 | -2.066 | 0.259 | -0.008 | -1.157 | -1.160 | 0.004 |
4 | A | 22 | THR | 0 | 0.004 | -0.006 | 5.349 | 0.364 | 0.405 | -0.001 | -0.002 | -0.037 | 0.000 |
5 | A | 23 | PRO | 0 | -0.009 | 0.016 | 7.868 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 24 | GLY | 0 | 0.026 | 0.006 | 11.234 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 25 | TRP | 0 | -0.028 | -0.013 | 12.350 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 26 | LYS | 1 | 0.932 | 0.948 | 15.029 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 27 | ALA | 0 | 0.021 | 0.011 | 17.778 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 28 | PRO | 0 | 0.008 | 0.017 | 19.965 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 29 | GLU | -1 | -0.810 | -0.916 | 23.545 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 30 | ASP | -1 | -0.956 | -0.977 | 26.537 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 31 | ALA | 0 | -0.056 | -0.029 | 22.495 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 32 | GLY | 0 | -0.038 | -0.013 | 24.528 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 33 | PRO | 0 | -0.013 | 0.016 | 24.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 34 | GLN | 0 | 0.058 | 0.010 | 20.022 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 35 | PRO | 0 | 0.012 | 0.030 | 21.357 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 36 | GLY | 0 | 0.011 | -0.003 | 23.963 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 37 | SER | 0 | -0.074 | -0.039 | 26.338 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 38 | TYR | 0 | -0.083 | -0.065 | 28.025 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 39 | GLU | -1 | -0.846 | -0.910 | 29.702 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 40 | ILE | 0 | 0.004 | -0.003 | 31.214 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 41 | ARG | 1 | 0.745 | 0.866 | 34.157 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 42 | HIS | 0 | 0.020 | 0.017 | 37.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 43 | TYR | 0 | -0.048 | -0.020 | 40.225 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 44 | GLY | 0 | 0.040 | 0.016 | 43.499 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 45 | PRO | 0 | -0.009 | 0.005 | 46.414 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 46 | ALA | 0 | -0.040 | -0.032 | 49.841 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 47 | LYS | 1 | 0.900 | 0.958 | 51.585 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 48 | TRP | 0 | -0.023 | -0.001 | 47.498 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 49 | VAL | 0 | -0.002 | 0.011 | 54.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 50 | SER | 0 | 0.049 | 0.002 | 54.708 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 51 | THR | 0 | -0.013 | 0.003 | 56.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 52 | SER | 0 | 0.036 | 0.019 | 56.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 53 | VAL | 0 | -0.063 | -0.032 | 57.245 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 54 | GLU | -1 | -0.829 | -0.915 | 57.767 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 55 | SER | 0 | 0.012 | 0.020 | 55.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 56 | MET | 0 | 0.025 | 0.015 | 54.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 57 | ASP | -1 | -0.883 | -0.933 | 53.090 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 58 | TRP | 0 | 0.027 | -0.002 | 47.656 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 59 | ASP | -1 | -0.806 | -0.931 | 49.384 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 60 | SER | 0 | -0.027 | 0.003 | 51.935 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 61 | ALA | 0 | 0.032 | 0.013 | 54.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 62 | ILE | 0 | 0.010 | 0.003 | 50.424 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 63 | GLN | 0 | -0.007 | -0.008 | 53.637 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 64 | THR | 0 | -0.029 | -0.011 | 55.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 65 | GLY | 0 | 0.026 | -0.001 | 56.890 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 66 | PHE | 0 | 0.012 | -0.003 | 53.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 67 | THR | 0 | -0.039 | -0.017 | 56.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 68 | LYS | 1 | 0.887 | 0.936 | 59.733 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 69 | LEU | 0 | -0.024 | -0.003 | 55.418 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 70 | ASN | 0 | 0.011 | 0.003 | 58.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 71 | SER | 0 | 0.017 | -0.001 | 59.448 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 72 | TYR | 0 | -0.017 | -0.027 | 60.301 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 73 | ILE | 0 | -0.017 | 0.005 | 56.956 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 74 | GLN | 0 | -0.002 | -0.001 | 60.651 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 75 | GLY | 0 | -0.042 | -0.041 | 63.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 76 | LYS | 1 | 0.840 | 0.952 | 65.363 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 77 | ASN | 0 | -0.018 | -0.035 | 64.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 78 | GLU | -1 | -0.838 | -0.941 | 66.978 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 79 | LYS | 1 | 0.804 | 0.922 | 65.368 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 80 | GLU | -1 | -0.958 | -0.978 | 68.832 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 81 | MET | 0 | -0.045 | -0.011 | 63.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 82 | LYS | 1 | 0.881 | 0.955 | 62.556 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 83 | ILE | 0 | -0.027 | -0.018 | 57.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 84 | LYS | 1 | 0.952 | 0.971 | 54.873 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 85 | MET | 0 | 0.044 | 0.033 | 52.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 86 | THR | 0 | -0.092 | -0.090 | 50.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 87 | ALA | 0 | -0.041 | 0.016 | 45.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 88 | PRO | 0 | -0.040 | -0.014 | 44.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 89 | VAL | 0 | 0.067 | 0.012 | 46.525 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 90 | THR | 0 | 0.027 | -0.006 | 46.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 91 | SER | 0 | -0.082 | -0.034 | 47.639 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 92 | TYR | 0 | 0.063 | 0.023 | 47.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 93 | VAL | 0 | -0.007 | -0.004 | 48.034 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 94 | GLU | -1 | -0.884 | -0.961 | 48.907 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 95 | PRO | 0 | -0.057 | -0.034 | 48.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 96 | GLY | 0 | 0.091 | 0.048 | 51.686 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 97 | SER | 0 | -0.081 | -0.052 | 53.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 98 | GLY | 0 | 0.023 | 0.005 | 51.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 99 | PRO | 0 | -0.032 | -0.020 | 48.720 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 100 | PHE | 0 | -0.010 | -0.008 | 50.508 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 101 | SER | 0 | -0.045 | -0.004 | 54.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 102 | GLU | -1 | -0.907 | -0.955 | 54.908 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 103 | SER | 0 | -0.065 | -0.025 | 52.570 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 104 | THR | 0 | 0.028 | 0.023 | 54.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 105 | ILE | 0 | -0.071 | -0.028 | 52.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 106 | THR | 0 | -0.012 | -0.024 | 52.893 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 107 | ILE | 0 | -0.061 | -0.004 | 52.377 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 108 | SER | 0 | 0.017 | -0.019 | 51.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 109 | LEU | 0 | -0.021 | -0.008 | 51.884 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 110 | TYR | 0 | 0.054 | 0.022 | 49.637 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 111 | ILE | 0 | 0.000 | 0.037 | 51.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 112 | PRO | 0 | 0.002 | 0.004 | 52.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 113 | SER | 0 | 0.038 | 0.008 | 51.767 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 114 | GLU | -1 | -0.942 | -0.966 | 53.686 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 115 | GLN | 0 | 0.004 | -0.010 | 57.186 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 116 | GLN | 0 | -0.010 | -0.003 | 53.269 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 117 | PHE | 0 | -0.037 | -0.021 | 56.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 118 | ASP | -1 | -0.875 | -0.941 | 59.426 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 119 | PRO | 0 | -0.010 | 0.003 | 59.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 120 | PRO | 0 | -0.048 | -0.019 | 61.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 121 | ARG | 1 | 1.037 | 1.045 | 63.816 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 122 | PRO | 0 | -0.022 | -0.008 | 63.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 123 | LEU | 0 | -0.006 | 0.008 | 65.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 124 | GLU | -1 | -0.910 | -0.961 | 65.459 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 125 | SER | 0 | -0.014 | -0.013 | 66.598 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 126 | ASP | -1 | -0.800 | -0.882 | 63.808 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 127 | VAL | 0 | -0.043 | -0.012 | 60.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 128 | PHE | 0 | -0.013 | -0.018 | 57.731 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 129 | ILE | 0 | -0.016 | -0.016 | 58.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 130 | GLU | -1 | -0.820 | -0.899 | 52.454 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 131 | ASP | -1 | -0.882 | -0.949 | 55.439 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 132 | ARG | 1 | 0.798 | 0.906 | 48.135 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 133 | ALA | 0 | 0.025 | 0.007 | 49.911 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 134 | GLU | -1 | -0.930 | -0.969 | 46.007 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 135 | MET | 0 | -0.030 | -0.017 | 43.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 136 | THR | 0 | 0.014 | 0.015 | 37.645 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 137 | VAL | 0 | -0.042 | -0.020 | 38.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 138 | PHE | 0 | 0.008 | -0.012 | 33.827 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 139 | VAL | 0 | 0.022 | 0.001 | 35.264 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 140 | ARG | 1 | 0.947 | 0.976 | 29.496 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 141 | SER | 0 | -0.010 | -0.009 | 33.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 142 | PHE | 0 | -0.047 | -0.028 | 34.112 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 143 | ASP | -1 | -0.867 | -0.936 | 33.421 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 144 | GLY | 0 | -0.021 | -0.020 | 36.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 145 | PHE | 0 | -0.022 | -0.025 | 40.321 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 146 | SER | 0 | -0.002 | -0.009 | 43.248 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 147 | SER | 0 | 0.012 | 0.014 | 44.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 148 | ALA | 0 | 0.048 | 0.025 | 44.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 149 | GLN | 0 | -0.006 | -0.001 | 43.571 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 150 | LYS | 1 | 0.877 | 0.957 | 36.798 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 151 | ASN | 0 | 0.002 | -0.010 | 40.028 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 152 | GLN | 0 | 0.024 | 0.010 | 40.297 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 153 | GLU | -1 | -0.907 | -0.940 | 36.527 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 154 | GLN | 0 | 0.072 | 0.029 | 34.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 155 | LEU | 0 | -0.010 | -0.007 | 35.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 156 | LEU | 0 | 0.012 | 0.021 | 37.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 157 | THR | 0 | -0.022 | -0.008 | 31.122 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 158 | LEU | 0 | -0.023 | -0.022 | 32.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 159 | ALA | 0 | -0.016 | -0.011 | 33.584 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 160 | SER | 0 | -0.061 | -0.030 | 31.806 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 161 | ILE | 0 | 0.052 | 0.018 | 27.561 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 162 | LEU | 0 | -0.042 | -0.003 | 29.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 163 | ARG | 1 | 0.882 | 0.943 | 31.719 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 164 | GLU | -1 | -0.970 | -0.971 | 26.706 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 165 | ASP | -1 | -0.926 | -0.970 | 26.528 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 166 | GLY | 0 | -0.019 | -0.015 | 28.150 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 167 | LYS | 1 | 0.863 | 0.953 | 30.049 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 168 | VAL | 0 | -0.001 | -0.002 | 33.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 169 | PHE | 0 | -0.014 | -0.019 | 36.092 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 170 | ASP | -1 | -0.909 | -0.975 | 39.208 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 171 | GLU | -1 | -0.937 | -0.969 | 40.003 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 172 | LYS | 1 | 0.900 | 0.959 | 42.719 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 173 | VAL | 0 | 0.039 | 0.035 | 46.026 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 174 | TYR | 0 | -0.023 | -0.016 | 42.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 175 | TYR | 0 | 0.048 | 0.025 | 43.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 176 | THR | 0 | -0.032 | -0.019 | 43.213 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 177 | ALA | 0 | 0.006 | 0.006 | 42.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 178 | GLY | 0 | 0.025 | 0.017 | 42.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 179 | TYR | 0 | -0.071 | -0.065 | 40.919 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 180 | ASN | 0 | -0.073 | -0.026 | 41.949 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 181 | SER | 0 | 0.043 | 0.033 | 45.630 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 182 | PRO | 0 | 0.047 | 0.011 | 47.131 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 183 | VAL | 0 | 0.032 | 0.021 | 49.740 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 184 | LYS | 1 | 0.922 | 0.991 | 44.831 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 185 | LEU | 0 | -0.035 | -0.034 | 47.588 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 186 | LEU | 0 | 0.017 | -0.009 | 42.848 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 187 | ASN | 0 | -0.067 | -0.040 | 39.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 188 | ARG | 1 | 0.928 | 0.963 | 38.419 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 189 | ASN | 0 | 0.010 | 0.024 | 34.697 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 190 | ASN | 0 | 0.041 | 0.026 | 38.430 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 191 | GLU | -1 | -0.740 | -0.857 | 37.923 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 192 | VAL | 0 | -0.034 | -0.001 | 37.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 193 | TRP | 0 | -0.010 | -0.024 | 38.366 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 194 | LEU | 0 | 0.039 | 0.034 | 37.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 195 | ILE | 0 | 0.022 | 0.020 | 39.416 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 196 | GLN | 0 | 0.000 | -0.002 | 36.294 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 197 | LYS | 1 | 0.927 | 0.965 | 39.856 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 198 | ASN | 0 | -0.014 | 0.003 | 41.311 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |