![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: LZK59
Calculation Name: 3SIR-C-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3SIR
Chain ID: C
UniProt ID: O01382
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 | 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 | 162 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1718019.610352 |
---|---|
FMO2-HF: Nuclear repulsion | 1651036.260418 |
FMO2-HF: Total energy | -66983.349934 |
FMO2-MP2: Total energy | -67172.500278 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F030177/ligand_interaction/ligand_F030177.png)
Ligand Interaction
![ligand interaction](./Kdata/F030177/ligand_interaction/ligand_interaction_F030177.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(C:10:ALA)
Summations of interaction energy for
fragment #1(C:10: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. |
-1.7 | 2.863 | 0.458 | -2.303 | -2.717 | 0.001 |
Interaction energy analysis for fragmet #1(C:10: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 | C | 12 | GLU | -1 | -0.834 | -0.888 | 2.865 | -2.177 | 0.709 | 0.044 | -1.534 | -1.396 | 0.005 |
4 | C | 13 | TYR | 0 | -0.028 | -0.043 | 3.232 | -0.775 | 0.032 | 0.079 | -0.402 | -0.484 | -0.003 |
5 | C | 14 | ASN | 0 | -0.037 | -0.023 | 5.841 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | C | 15 | MET | 0 | -0.051 | -0.010 | 7.032 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | C | 16 | ARG | 1 | 0.965 | 0.968 | 9.892 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | C | 17 | HIS | 0 | -0.060 | -0.022 | 9.836 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | C | 18 | LYS | 1 | 0.862 | 0.927 | 13.667 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | C | 19 | ASN | 0 | -0.010 | -0.010 | 16.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | C | 20 | ARG | 1 | 0.855 | 0.916 | 14.147 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | C | 21 | GLY | 0 | 0.078 | 0.025 | 16.360 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | C | 22 | MET | 0 | -0.033 | -0.011 | 18.908 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | C | 23 | ALA | 0 | 0.007 | 0.008 | 21.040 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | C | 24 | LEU | 0 | -0.041 | -0.013 | 23.466 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | C | 25 | ILE | 0 | 0.022 | 0.011 | 26.310 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | C | 26 | PHE | 0 | 0.033 | 0.000 | 27.393 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | C | 27 | ASN | 0 | -0.004 | -0.018 | 31.562 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | C | 28 | HIS | 0 | 0.004 | 0.011 | 34.675 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | C | 43 | ASN | 0 | -0.013 | -0.031 | 37.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | C | 44 | VAL | 0 | 0.115 | 0.044 | 35.723 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | C | 45 | ASP | -1 | -0.807 | -0.895 | 32.653 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | C | 46 | CYS | 0 | 0.029 | 0.025 | 31.318 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | C | 47 | GLU | -1 | -0.902 | -0.913 | 31.403 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | C | 48 | ASN | 0 | -0.014 | -0.005 | 31.108 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | C | 49 | LEU | 0 | 0.053 | 0.030 | 25.334 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | C | 50 | THR | 0 | 0.011 | -0.026 | 26.785 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | C | 51 | ARG | 1 | 0.856 | 0.922 | 27.634 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | C | 52 | VAL | 0 | 0.020 | 0.008 | 24.197 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | C | 53 | LEU | 0 | 0.012 | 0.000 | 21.483 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | C | 54 | LYS | 1 | 0.848 | 0.928 | 22.842 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | C | 55 | GLN | 0 | -0.023 | -0.005 | 24.355 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | C | 56 | LEU | 0 | -0.047 | -0.010 | 19.161 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | C | 57 | ASP | -1 | -0.805 | -0.875 | 19.063 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | C | 58 | PHE | 0 | -0.002 | -0.006 | 17.390 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | C | 59 | GLU | -1 | -0.841 | -0.915 | 21.553 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | C | 60 | VAL | 0 | -0.069 | -0.032 | 24.492 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | C | 61 | THR | 0 | -0.021 | -0.003 | 26.444 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | C | 62 | VAL | 0 | 0.012 | 0.000 | 28.956 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | C | 63 | TYR | 0 | -0.024 | -0.016 | 28.860 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | C | 64 | LYS | 1 | 0.886 | 0.922 | 33.803 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | C | 65 | ASP | -1 | -0.815 | -0.897 | 36.880 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | C | 66 | CYS | 0 | 0.011 | 0.007 | 37.727 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | C | 67 | ARG | 1 | 0.894 | 0.949 | 38.854 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | C | 68 | TYR | 0 | 0.101 | 0.033 | 35.215 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | C | 69 | LYS | 1 | 0.929 | 0.961 | 34.271 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | C | 70 | ASP | -1 | -0.784 | -0.873 | 34.571 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | C | 71 | ILE | 0 | 0.003 | 0.027 | 30.672 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | C | 72 | LEU | 0 | -0.027 | -0.018 | 29.714 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | C | 73 | ARG | 1 | 0.874 | 0.922 | 29.792 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | C | 74 | THR | 0 | -0.036 | -0.026 | 29.556 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | C | 75 | ILE | 0 | -0.033 | -0.008 | 24.954 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | C | 76 | GLU | -1 | -0.871 | -0.928 | 25.800 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | C | 77 | TYR | 0 | 0.007 | 0.005 | 26.510 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | C | 78 | SER | 0 | -0.057 | -0.030 | 24.232 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | C | 79 | ALA | 0 | 0.010 | -0.008 | 21.832 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | C | 80 | SER | 0 | -0.017 | -0.018 | 22.154 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | C | 81 | GLN | 0 | -0.015 | 0.007 | 23.085 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | C | 82 | ASN | 0 | 0.015 | 0.011 | 19.411 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | C | 83 | HIS | 1 | 0.887 | 0.942 | 16.860 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | C | 84 | SER | 0 | 0.019 | 0.000 | 15.102 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | C | 85 | ASP | -1 | -0.856 | -0.921 | 14.595 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | C | 86 | SER | 0 | -0.026 | -0.020 | 15.987 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | C | 87 | ASP | -1 | -0.735 | -0.848 | 12.212 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | C | 88 | CYS | 0 | -0.093 | -0.040 | 12.031 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | C | 89 | ILE | 0 | 0.008 | 0.005 | 14.555 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | C | 90 | LEU | 0 | -0.008 | 0.011 | 17.792 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | C | 91 | VAL | 0 | 0.008 | 0.007 | 20.385 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | C | 92 | ALA | 0 | 0.017 | 0.002 | 23.664 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | C | 93 | ILE | 0 | -0.021 | -0.008 | 26.362 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | C | 94 | LEU | 0 | -0.014 | -0.003 | 29.407 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | C | 95 | SER | 0 | -0.001 | -0.006 | 32.443 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | C | 113 | ASN | 0 | 0.060 | 0.017 | 27.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | C | 114 | ILE | 0 | 0.028 | 0.022 | 25.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | C | 115 | TRP | 0 | 0.020 | 0.010 | 21.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | C | 116 | SER | 0 | -0.030 | -0.022 | 21.569 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | C | 117 | PHE | 0 | 0.049 | 0.011 | 22.526 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | C | 118 | PHE | 0 | 0.025 | 0.007 | 18.617 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | C | 119 | THR | 0 | -0.004 | 0.001 | 17.567 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | C | 120 | ALA | 0 | -0.021 | -0.021 | 14.131 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | C | 121 | ASN | 0 | -0.024 | -0.014 | 15.980 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | C | 122 | HIS | 0 | 0.023 | 0.021 | 19.261 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | C | 123 | CYS | 0 | -0.026 | -0.001 | 18.423 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | C | 124 | PRO | 0 | 0.066 | 0.038 | 16.059 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | C | 125 | SER | 0 | -0.020 | -0.010 | 14.844 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | C | 126 | LEU | 0 | 0.004 | -0.007 | 13.808 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | C | 127 | ALA | 0 | 0.018 | 0.010 | 12.544 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | C | 128 | GLY | 0 | -0.007 | 0.008 | 8.458 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | C | 129 | LYS | 1 | 0.808 | 0.914 | 7.818 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | C | 130 | PRO | 0 | -0.012 | -0.003 | 9.641 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | C | 131 | LYS | 1 | 0.801 | 0.913 | 12.433 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | C | 132 | LEU | 0 | -0.007 | -0.002 | 15.090 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | C | 133 | PHE | 0 | 0.007 | -0.004 | 18.220 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | C | 134 | PHE | 0 | 0.022 | 0.003 | 19.946 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | C | 135 | ILE | 0 | -0.014 | -0.005 | 24.567 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | C | 136 | GLN | 0 | 0.031 | 0.026 | 27.827 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | C | 137 | ALA | 0 | 0.057 | 0.036 | 31.098 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | C | 138 | CYS | 0 | 0.004 | 0.006 | 33.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | C | 139 | GLN | 0 | -0.001 | 0.005 | 36.228 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | C | 168 | VAL | 0 | -0.015 | -0.018 | 18.506 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | C | 169 | HIS | 0 | 0.034 | 0.016 | 14.543 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | C | 170 | ALA | 0 | 0.040 | 0.013 | 11.344 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | C | 171 | ASP | -1 | -0.806 | -0.894 | 9.531 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | C | 172 | PHE | 0 | -0.013 | 0.002 | 12.279 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | C | 173 | LEU | 0 | -0.006 | -0.001 | 15.709 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | C | 174 | ILE | 0 | -0.026 | -0.021 | 17.531 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | C | 175 | ALA | 0 | 0.027 | 0.026 | 21.356 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | C | 176 | TYR | 0 | -0.004 | -0.013 | 23.346 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | C | 177 | SER | 0 | 0.014 | 0.014 | 27.026 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | C | 178 | THR | 0 | -0.038 | -0.023 | 30.382 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | C | 179 | VAL | 0 | 0.016 | 0.015 | 34.080 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | C | 180 | PRO | 0 | 0.010 | 0.002 | 36.678 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | C | 192 | SER | 0 | 0.021 | 0.001 | 33.593 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | C | 193 | TRP | 0 | 0.046 | 0.010 | 33.625 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | C | 194 | PHE | 0 | 0.023 | 0.030 | 26.015 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | C | 195 | MET | 0 | 0.018 | 0.010 | 28.421 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | C | 196 | GLN | 0 | 0.026 | 0.007 | 29.697 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | C | 197 | SER | 0 | 0.013 | -0.010 | 28.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | C | 198 | LEU | 0 | -0.032 | -0.013 | 23.191 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | C | 199 | CYS | 0 | -0.062 | -0.035 | 25.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | C | 200 | ALA | 0 | 0.024 | 0.012 | 26.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | C | 201 | GLU | -1 | -0.749 | -0.860 | 23.231 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | C | 202 | LEU | 0 | -0.025 | -0.020 | 20.426 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | C | 203 | ALA | 0 | 0.001 | -0.004 | 22.567 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | C | 204 | ALA | 0 | -0.029 | 0.004 | 25.142 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | C | 205 | ASN | 0 | -0.029 | -0.047 | 21.193 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | C | 206 | GLY | 0 | 0.032 | 0.030 | 19.142 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | C | 207 | LYS | 1 | 0.774 | 0.865 | 16.931 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | C | 208 | ARG | 1 | 0.845 | 0.935 | 16.943 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | C | 209 | LEU | 0 | 0.012 | 0.009 | 16.214 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | C | 210 | ASP | -1 | -0.827 | -0.877 | 12.674 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | C | 211 | ILE | 0 | 0.008 | -0.020 | 13.822 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | C | 212 | LEU | 0 | 0.007 | 0.009 | 13.920 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | C | 213 | THR | 0 | 0.003 | -0.022 | 16.559 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | C | 214 | LEU | 0 | -0.014 | 0.009 | 18.043 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | C | 215 | LEU | 0 | -0.010 | -0.019 | 18.973 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | C | 216 | THR | 0 | 0.011 | -0.006 | 20.413 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | C | 217 | PHE | 0 | -0.003 | -0.006 | 21.086 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | C | 218 | VAL | 0 | -0.063 | -0.021 | 23.698 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | C | 219 | CYS | 0 | -0.037 | -0.025 | 25.335 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | C | 220 | GLN | 0 | 0.009 | -0.002 | 26.788 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | C | 221 | ARG | 1 | 0.828 | 0.910 | 27.823 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | C | 222 | VAL | 0 | 0.026 | 0.009 | 29.931 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | C | 223 | ALA | 0 | -0.041 | -0.014 | 31.275 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | C | 224 | VAL | 0 | -0.061 | -0.022 | 32.764 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | C | 225 | ASP | -1 | -1.014 | -1.002 | 34.252 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | C | 241 | GLN | 0 | 0.018 | -0.007 | 34.401 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | C | 242 | ILE | 0 | 0.012 | 0.016 | 29.481 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | C | 243 | PRO | 0 | -0.043 | -0.024 | 26.937 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | C | 244 | CYS | 0 | -0.001 | 0.015 | 26.405 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | C | 245 | ILE | 0 | 0.026 | -0.003 | 19.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | C | 246 | THR | 0 | -0.021 | 0.004 | 21.000 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | C | 247 | THR | 0 | 0.022 | -0.012 | 15.152 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | C | 248 | MET | 0 | 0.019 | 0.014 | 14.475 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | C | 249 | LEU | 0 | -0.044 | -0.009 | 10.920 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | C | 250 | THR | 0 | -0.037 | -0.025 | 7.251 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | C | 251 | ARG | 1 | 0.816 | 0.931 | 2.686 | 0.696 | 1.566 | 0.335 | -0.367 | -0.837 | -0.001 |
158 | C | 252 | ILE | 0 | 0.054 | 0.023 | 7.025 | 0.514 | 0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | C | 253 | LEU | 0 | 0.009 | -0.002 | 7.782 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | C | 254 | ARG | 1 | 0.887 | 0.921 | 9.646 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | C | 255 | PHE | 0 | 0.000 | 0.013 | 11.886 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | C | 256 | SER | 0 | 0.032 | 0.019 | 10.627 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |