![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: KR693
Calculation Name: 3BCY-A-Xray308
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3BCY
Chain ID: A
UniProt ID: P40043
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 147 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1462506.203039 |
---|---|
FMO2-HF: Nuclear repulsion | 1402209.995838 |
FMO2-HF: Total energy | -60296.207201 |
FMO2-MP2: Total energy | -60474.318797 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F015262/ligand_interaction/ligand_F015262.png)
Ligand Interaction
![ligand interaction](./Kdata/F015262/ligand_interaction/ligand_interaction_F015262.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:15:ACE )
Summations of interaction energy for
fragment #1(A:15:ACE )
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. |
-2.657 | -1.791 | -0.005 | -0.365 | -0.497 | 0 |
Interaction energy analysis for fragmet #1(A:15:ACE )
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 | 17 | GLU | -1 | -0.932 | -0.939 | 3.875 | -0.128 | 0.738 | -0.005 | -0.365 | -0.497 | 0.000 |
4 | A | 18 | ASP | -1 | -0.883 | -0.944 | 6.906 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 19 | GLY | 0 | -0.065 | -0.028 | 10.071 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 20 | GLU | -1 | -1.000 | -1.015 | 12.701 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 21 | THR | 0 | 0.023 | 0.012 | 15.072 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 22 | VAL | 0 | -0.071 | -0.014 | 13.767 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 23 | LYS | 1 | 0.982 | 1.011 | 8.352 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 24 | VAL | 0 | -0.039 | -0.033 | 8.931 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 25 | PHE | 0 | -0.008 | -0.010 | 6.985 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 26 | GLU | -1 | -0.866 | -0.944 | 6.259 | -1.231 | -1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 27 | ASP | -1 | -0.916 | -0.959 | 6.984 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 28 | LEU | 0 | -0.018 | -0.029 | 9.834 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 29 | GLN | 0 | 0.024 | 0.028 | 10.453 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 30 | GLY | 0 | 0.007 | 0.001 | 8.136 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 31 | PHE | 0 | -0.006 | -0.012 | 9.060 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 32 | GLU | -1 | -0.918 | -0.973 | 11.649 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 33 | THR | 0 | -0.002 | -0.004 | 11.129 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 34 | PHE | 0 | 0.003 | -0.005 | 10.608 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 35 | ILE | 0 | 0.019 | 0.008 | 12.431 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 36 | ALA | 0 | 0.001 | 0.009 | 15.975 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 37 | ASN | 0 | -0.043 | -0.041 | 12.635 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 38 | GLU | -1 | -0.857 | -0.927 | 14.871 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 39 | THR | 0 | -0.093 | -0.048 | 17.449 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 40 | GLU | -1 | -1.004 | -0.994 | 19.406 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 41 | ASP | -1 | -0.945 | -0.961 | 17.459 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 42 | ASP | -1 | -0.943 | -0.971 | 20.694 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 43 | ASP | -1 | -0.803 | -0.891 | 19.249 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 44 | PHE | 0 | -0.050 | -0.046 | 21.096 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 45 | ASP | -1 | -0.890 | -0.914 | 22.142 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 46 | HIS | 0 | -0.016 | -0.014 | 22.182 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 47 | LEU | 0 | 0.030 | 0.036 | 17.134 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 48 | HIS | 0 | -0.083 | -0.086 | 17.037 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 49 | CYS | 0 | -0.065 | 0.003 | 12.495 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 50 | LYS | 1 | 0.893 | 0.923 | 12.660 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 51 | LEU | 0 | -0.016 | 0.013 | 11.205 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 52 | ASN | 0 | 0.015 | 0.005 | 11.429 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 53 | TYR | 0 | 0.023 | -0.007 | 11.536 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 54 | TYR | 0 | 0.070 | 0.035 | 13.582 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 55 | PRO | 0 | -0.014 | 0.007 | 16.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 56 | PRO | 0 | 0.055 | 0.005 | 17.762 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 57 | PHE | 0 | -0.043 | -0.031 | 19.306 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 58 | VAL | 0 | 0.054 | 0.035 | 20.045 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 59 | LEU | 0 | 0.057 | 0.040 | 15.582 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 60 | HIS | 1 | 0.764 | 0.846 | 20.066 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 61 | GLU | -1 | -0.989 | -0.996 | 22.684 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 62 | SER | 0 | -0.020 | -0.011 | 21.913 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 63 | HIS | 0 | -0.072 | -0.042 | 22.388 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 64 | GLU | -1 | -0.833 | -0.886 | 18.346 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 65 | ASP | -1 | -0.840 | -0.924 | 17.877 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 66 | PRO | 0 | 0.029 | -0.004 | 14.846 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 67 | GLU | -1 | -0.943 | -0.959 | 18.176 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 68 | LYS | 1 | 0.826 | 0.923 | 20.556 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 69 | ILE | 0 | -0.040 | -0.005 | 19.048 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 70 | SER | 0 | -0.039 | -0.012 | 23.220 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 71 | ASP | -1 | -0.788 | -0.903 | 25.862 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 72 | ALA | 0 | -0.115 | -0.058 | 27.434 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 73 | ALA | 0 | -0.074 | -0.037 | 24.831 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 74 | ASN | 0 | 0.131 | 0.074 | 24.739 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 75 | SER | 0 | -0.004 | -0.039 | 26.211 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 76 | HIS | 1 | 0.799 | 0.891 | 27.899 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 77 | SER | 0 | -0.016 | 0.023 | 29.165 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 78 | LYS | 1 | 0.981 | 0.963 | 30.299 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 79 | LYS | 1 | 0.898 | 0.957 | 29.846 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 80 | PHE | 0 | 0.053 | 0.036 | 22.081 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 81 | VAL | 0 | 0.063 | 0.032 | 26.555 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 82 | ARG | 1 | 0.896 | 0.959 | 27.892 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 83 | HIS | 0 | -0.030 | -0.032 | 26.462 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 84 | LEU | 0 | 0.057 | 0.043 | 21.281 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 85 | HIS | 0 | -0.016 | -0.005 | 24.289 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 86 | GLN | 0 | -0.034 | -0.036 | 26.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 87 | HIS | 0 | 0.001 | 0.021 | 18.768 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 88 | ILE | 0 | 0.061 | 0.020 | 22.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 89 | GLU | -1 | -0.859 | -0.918 | 23.284 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 90 | LYS | 1 | 0.845 | 0.936 | 25.201 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 91 | HIS | 0 | -0.047 | -0.034 | 20.080 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 92 | LEU | 0 | 0.072 | 0.063 | 17.427 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 93 | LEU | 0 | 0.024 | 0.001 | 20.206 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 94 | LYS | 1 | 0.860 | 0.942 | 21.601 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 95 | ASP | -1 | -0.831 | -0.931 | 17.285 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 96 | ILE | 0 | 0.026 | 0.021 | 18.786 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 97 | LYS | 1 | 0.873 | 0.943 | 20.442 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 98 | GLN | 0 | -0.050 | -0.021 | 20.404 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 99 | ALA | 0 | 0.029 | 0.028 | 18.085 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 100 | VAL | 0 | -0.007 | -0.005 | 19.925 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 101 | ARG | 1 | 0.834 | 0.915 | 21.569 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 102 | LYS | 1 | 0.860 | 0.933 | 25.072 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 103 | PRO | 0 | 0.043 | 0.024 | 26.919 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 104 | GLU | -1 | -0.965 | -0.992 | 27.845 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 105 | LEU | 0 | -0.016 | 0.010 | 27.099 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 106 | LYS | 1 | 0.831 | 0.896 | 29.930 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 107 | PHE | 0 | 0.067 | 0.039 | 24.617 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 108 | HIS | 0 | -0.068 | -0.050 | 30.635 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 109 | GLU | -1 | -0.845 | -0.893 | 31.299 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 110 | LYS | 1 | 0.885 | 0.923 | 30.589 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 111 | SER | 0 | -0.017 | 0.002 | 30.560 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 112 | LYS | 1 | 0.936 | 0.957 | 30.111 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 113 | GLU | -1 | -0.945 | -0.950 | 30.308 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 114 | GLU | -1 | -0.977 | -0.998 | 30.278 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 115 | THR | 0 | -0.021 | -0.008 | 30.263 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 116 | PHE | 0 | -0.008 | -0.014 | 31.959 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 117 | ASP | -1 | -0.819 | -0.906 | 28.195 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 118 | LYS | 1 | 0.962 | 0.995 | 25.588 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 119 | ILE | 0 | -0.050 | -0.022 | 26.597 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 120 | THR | 0 | 0.012 | 0.012 | 25.146 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 121 | TRP | 0 | -0.034 | -0.031 | 24.582 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 122 | HIS | 0 | -0.074 | -0.037 | 25.377 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 123 | TYR | 0 | -0.075 | -0.063 | 25.201 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 124 | GLY | 0 | 0.051 | 0.026 | 26.390 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 125 | GLU | -1 | -0.877 | -0.960 | 28.438 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 126 | GLU | -1 | -0.924 | -0.942 | 29.052 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 127 | THR | 0 | -0.040 | -0.022 | 27.928 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 128 | GLU | -1 | -0.925 | -0.968 | 30.576 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 129 | TYR | 0 | -0.048 | -0.016 | 25.466 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 130 | HIS | 0 | 0.030 | 0.021 | 27.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 131 | GLY | 0 | -0.007 | 0.004 | 30.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 132 | ARG | 1 | 0.765 | 0.870 | 25.706 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 133 | PRO | 0 | 0.028 | 0.017 | 30.417 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 134 | PHE | 0 | -0.009 | -0.026 | 24.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 135 | LYS | 1 | 0.849 | 0.936 | 27.755 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 136 | ILE | 0 | -0.004 | -0.001 | 23.206 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 137 | ASP | -1 | -0.825 | -0.913 | 24.018 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 138 | VAL | 0 | -0.021 | -0.013 | 20.664 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 139 | GLN | 0 | -0.013 | -0.011 | 21.503 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 140 | VAL | 0 | -0.016 | -0.010 | 20.429 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 141 | VAL | 0 | 0.002 | -0.001 | 20.797 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 142 | CYS | 0 | -0.030 | -0.001 | 21.054 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 143 | THR | 0 | 0.103 | 0.029 | 22.058 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 144 | HIS | 0 | -0.073 | -0.036 | 24.753 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 145 | GLU | -1 | -0.895 | -0.950 | 23.482 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 146 | ASP | -1 | -0.851 | -0.916 | 20.184 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 147 | ALA | 0 | -0.016 | -0.014 | 20.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 148 | MET | 0 | -0.046 | -0.011 | 13.497 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 149 | VAL | 0 | -0.087 | -0.050 | 17.150 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 150 | PHE | 0 | 0.010 | 0.001 | 15.876 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 151 | VAL | 0 | -0.010 | -0.011 | 15.978 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 152 | ASP | -1 | -0.836 | -0.891 | 16.130 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 153 | TYR | 0 | 0.044 | 0.016 | 17.036 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 154 | LYS | 1 | 1.005 | 0.987 | 18.316 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 155 | THR | 0 | -0.043 | -0.033 | 20.959 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 156 | HIS | 0 | -0.038 | -0.022 | 23.372 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 157 | PRO | 0 | 0.050 | 0.030 | 26.133 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 158 | VAL | 0 | -0.029 | 0.002 | 29.270 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 159 | GLY | 0 | -0.029 | -0.019 | 32.490 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 160 | ALA | 0 | -0.040 | -0.011 | 32.522 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 161 | ASN | -1 | -0.962 | -0.977 | 34.559 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |