FMODB ID: LL2Z9
Calculation Name: 3C1D-A-Xray308
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3C1D
Chain ID: A
UniProt ID: P66000
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 | 146 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1283964.709847 |
---|---|
FMO2-HF: Nuclear repulsion | 1225823.557918 |
FMO2-HF: Total energy | -58141.151929 |
FMO2-MP2: Total energy | -58313.110872 |
3D Structure
Ligand structure
Ligand Interaction
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:8:GLY )
Summations of interaction energy for
fragment #1(A:8:GLY )
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. |
0.952 | 4.468 | 2.165 | -2.412 | -3.27 | 0.01 |
Interaction energy analysis for fragmet #1(A:8:GLY )
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 | 10 | ALA | 0 | 0.005 | 0.003 | 3.826 | 0.100 | 1.438 | 0.000 | -0.679 | -0.660 | 0.002 |
4 | A | 11 | TYR | 0 | 0.032 | 0.023 | 2.260 | 0.216 | 0.789 | 1.993 | -0.973 | -1.593 | 0.004 |
5 | A | 12 | ALA | 0 | 0.042 | 0.023 | 3.782 | 1.697 | 1.990 | 0.001 | -0.091 | -0.203 | 0.000 |
6 | A | 13 | ARG | 1 | 0.912 | 0.963 | 5.419 | 3.367 | 3.367 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 14 | LEU | 0 | -0.015 | -0.010 | 7.498 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 15 | LEU | 0 | 0.027 | 0.021 | 7.418 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 16 | ASP | -1 | -0.844 | -0.909 | 9.242 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 17 | ARG | 1 | 0.900 | 0.948 | 11.494 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 18 | ALA | 0 | 0.004 | 0.005 | 12.389 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 19 | VAL | 0 | 0.043 | 0.018 | 12.642 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 20 | ARG | 1 | 0.850 | 0.916 | 14.544 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 21 | ILE | 0 | -0.072 | -0.025 | 16.562 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 22 | LEU | 0 | -0.021 | -0.029 | 16.242 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 23 | ALA | 0 | -0.013 | 0.003 | 19.060 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 24 | VAL | 0 | -0.054 | -0.005 | 20.708 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 25 | ARG | 1 | 0.924 | 0.952 | 23.232 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 26 | ASP | -1 | -0.838 | -0.906 | 23.315 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 27 | HIS | 0 | -0.025 | -0.004 | 21.323 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 28 | SER | 0 | 0.015 | -0.003 | 22.672 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 29 | GLU | -1 | -0.729 | -0.867 | 17.825 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 30 | GLN | 0 | -0.022 | -0.016 | 19.324 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 31 | GLU | -1 | -0.871 | -0.922 | 21.264 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 32 | LEU | 0 | 0.004 | 0.012 | 14.897 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 33 | ARG | 1 | 0.809 | 0.877 | 15.306 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 34 | ARG | 1 | 0.882 | 0.938 | 17.761 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 35 | LYS | 1 | 0.848 | 0.918 | 19.362 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 36 | LEU | 0 | -0.030 | -0.016 | 12.311 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 37 | ALA | 0 | -0.030 | -0.011 | 15.388 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 38 | ALA | 0 | -0.029 | 0.001 | 17.508 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 39 | PRO | 0 | -0.007 | -0.008 | 18.410 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 40 | NME | 0 | -0.013 | 0.005 | 18.919 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 50 | ACE | 0 | 0.033 | 0.005 | 10.234 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 51 | ALA | 0 | -0.030 | -0.031 | 7.699 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 52 | THR | 0 | 0.009 | 0.016 | 6.801 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 53 | ALA | 0 | 0.046 | 0.003 | 9.068 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 54 | GLU | -1 | -0.881 | -0.946 | 7.388 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 55 | ASP | -1 | -0.846 | -0.919 | 4.098 | -2.561 | -2.409 | 0.000 | -0.056 | -0.096 | 0.000 |
40 | A | 56 | TYR | 0 | 0.007 | -0.016 | 6.427 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 57 | GLU | -1 | -0.801 | -0.880 | 9.851 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 58 | ARG | 1 | 0.952 | 0.984 | 2.743 | -6.106 | -4.946 | 0.171 | -0.613 | -0.718 | 0.004 |
43 | A | 59 | VAL | 0 | -0.029 | -0.012 | 7.238 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 60 | ILE | 0 | -0.014 | -0.001 | 9.482 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 61 | ALA | 0 | 0.037 | 0.012 | 11.476 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 62 | TRP | 0 | 0.026 | 0.019 | 9.878 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 63 | CYS | 0 | -0.057 | -0.047 | 12.022 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 64 | HIS | 0 | -0.039 | -0.031 | 14.711 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 65 | GLU | -1 | -0.964 | -0.965 | 14.079 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 66 | HIS | 1 | 0.833 | 0.914 | 13.192 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 67 | GLY | 0 | 0.052 | 0.047 | 17.106 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 68 | TYR | 0 | -0.002 | -0.015 | 16.532 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 69 | LEU | 0 | -0.053 | -0.019 | 16.588 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 70 | ASP | -1 | -0.748 | -0.874 | 19.837 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 71 | ASP | -1 | -0.822 | -0.923 | 22.876 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 72 | SER | 0 | -0.064 | -0.030 | 24.975 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 73 | ARG | 1 | 0.912 | 0.952 | 22.239 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 74 | PHE | 0 | -0.040 | -0.023 | 25.786 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 75 | VAL | 0 | -0.002 | -0.016 | 27.828 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 76 | ALA | 0 | 0.059 | 0.041 | 30.593 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 77 | ARG | 1 | 0.876 | 0.932 | 27.696 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 78 | PHE | 0 | -0.041 | -0.017 | 31.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 79 | ILE | 0 | 0.041 | 0.013 | 33.277 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 80 | ALA | 0 | 0.064 | 0.037 | 36.139 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 81 | SER | 0 | -0.090 | -0.046 | 35.423 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 82 | ARG | 1 | 0.783 | 0.857 | 35.764 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 83 | SER | 0 | 0.026 | 0.020 | 38.681 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 84 | ARG | 1 | 0.975 | 0.990 | 37.105 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 85 | LYS | 1 | 0.865 | 0.937 | 37.154 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 86 | GLY | 0 | 0.014 | 0.021 | 42.834 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 87 | TYR | 0 | -0.076 | -0.027 | 41.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 88 | GLY | 0 | 0.077 | 0.031 | 42.976 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 89 | PRO | 0 | 0.056 | 0.016 | 40.813 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 90 | ALA | 0 | -0.004 | 0.008 | 40.058 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 91 | ARG | 1 | 0.905 | 0.953 | 40.124 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 92 | ILE | 0 | 0.004 | 0.007 | 36.239 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 93 | ARG | 1 | 0.871 | 0.910 | 35.564 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 94 | GLN | 0 | -0.006 | 0.010 | 34.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 95 | GLU | -1 | -0.813 | -0.890 | 34.067 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 96 | LEU | 0 | 0.001 | -0.010 | 30.956 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 97 | ASN | 0 | 0.023 | 0.022 | 29.981 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 98 | GLN | 0 | -0.004 | -0.001 | 29.577 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 99 | LYS | 1 | 0.795 | 0.884 | 27.407 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 100 | GLY | 0 | -0.009 | 0.009 | 25.406 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 101 | ILE | 0 | -0.007 | 0.016 | 25.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 102 | SER | 0 | 0.066 | 0.036 | 26.999 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 103 | ARG | 1 | 1.021 | 0.985 | 28.639 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 104 | GLU | -1 | -0.912 | -0.957 | 29.482 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 105 | ALA | 0 | 0.016 | 0.013 | 28.342 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 106 | THR | 0 | -0.015 | -0.013 | 30.521 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 107 | GLU | -1 | -0.851 | -0.925 | 33.210 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 108 | LYS | 1 | 0.890 | 0.950 | 31.435 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 109 | ALA | 0 | 0.026 | 0.012 | 32.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 110 | MET | 0 | -0.053 | -0.033 | 35.003 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 111 | ARG | 1 | 0.905 | 0.955 | 38.228 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 112 | GLU | -1 | -0.867 | -0.928 | 35.130 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 113 | ALA | 0 | -0.078 | -0.024 | 38.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 114 | ASP | -1 | -0.930 | -0.958 | 39.817 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 115 | ILE | 0 | -0.033 | -0.015 | 40.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 116 | ASP | -1 | -0.827 | -0.911 | 44.402 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 117 | TRP | 0 | -0.001 | -0.036 | 40.709 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 118 | ALA | 0 | 0.058 | 0.034 | 47.477 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 119 | ALA | 0 | 0.017 | 0.021 | 50.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 120 | LEU | 0 | -0.046 | -0.024 | 45.062 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 121 | ALA | 0 | -0.004 | -0.007 | 49.186 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 122 | ARG | 1 | 0.910 | 0.959 | 50.589 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 123 | ASP | -1 | -0.876 | -0.936 | 50.916 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 124 | GLN | 0 | -0.015 | -0.018 | 48.035 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 125 | ALA | 0 | -0.031 | -0.016 | 51.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 126 | THR | 0 | 0.014 | 0.008 | 54.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 127 | ARG | 1 | 0.873 | 0.961 | 48.201 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 128 | LYS | 1 | 0.850 | 0.946 | 52.633 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 129 | TYR | 0 | -0.057 | -0.055 | 54.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 130 | GLY | 0 | 0.044 | 0.040 | 58.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 131 | GLU | -1 | -0.869 | -0.942 | 59.920 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 132 | PRO | 0 | 0.015 | -0.017 | 62.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 133 | LEU | 0 | -0.027 | 0.002 | 57.905 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 134 | PRO | 0 | 0.019 | 0.022 | 61.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 135 | THR | 0 | -0.005 | -0.013 | 63.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 136 | VAL | 0 | 0.014 | 0.033 | 65.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 137 | PHE | 0 | 0.054 | 0.015 | 64.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 138 | SER | 0 | 0.016 | -0.006 | 63.743 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 139 | GLU | -1 | -0.894 | -0.960 | 62.355 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 140 | LYS | 1 | 0.970 | 1.002 | 60.542 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 141 | VAL | 0 | 0.042 | 0.026 | 58.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 142 | LYS | 1 | 0.920 | 0.960 | 57.571 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 143 | ILE | 0 | 0.019 | 0.011 | 55.970 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 144 | GLN | 0 | 0.032 | 0.004 | 54.593 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 145 | ARG | 1 | 0.963 | 1.000 | 51.413 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 146 | PHE | 0 | -0.056 | -0.038 | 50.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 147 | LEU | 0 | 0.028 | 0.022 | 49.846 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 148 | LEU | 0 | 0.040 | 0.015 | 48.562 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 149 | TYR | 0 | -0.055 | -0.029 | 47.280 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 150 | ARG | 1 | 0.815 | 0.913 | 45.360 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 151 | GLY | 0 | 0.013 | 0.007 | 43.619 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 152 | TYR | 0 | -0.011 | -0.002 | 44.639 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 153 | LEU | 0 | -0.017 | -0.009 | 44.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 154 | MET | 0 | 0.033 | 0.010 | 48.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 155 | GLU | -1 | -0.885 | -0.948 | 50.307 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 156 | ASP | -1 | -0.819 | -0.911 | 47.386 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 157 | ILE | 0 | -0.068 | -0.052 | 50.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 158 | GLN | 0 | -0.065 | -0.034 | 53.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 159 | ASP | -1 | -0.825 | -0.912 | 55.795 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 160 | ILE | 0 | -0.093 | -0.032 | 54.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 161 | TRP | 0 | -0.076 | -0.070 | 57.149 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 1 | NME | 0 | 0.007 | 0.025 | 59.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |