FMODB ID: 3J6GL
Calculation Name: 2QOP-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2QOP
Chain ID: A
UniProt ID: P0ACS9
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 206 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2358002.803069 |
---|---|
FMO2-HF: Nuclear repulsion | 2273897.695126 |
FMO2-HF: Total energy | -84105.107943 |
FMO2-MP2: Total energy | -84346.608177 |
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:7:GLN)
Summations of interaction energy for
fragment #1(A:7:GLN)
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. |
-3.315 | 0.391 | 0.049 | -1.56 | -2.195 | 0.004 |
Interaction energy analysis for fragmet #1(A:7:GLN)
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 | 9 | ALA | 0 | -0.024 | -0.013 | 3.340 | -1.687 | 1.022 | 0.018 | -1.322 | -1.405 | 0.005 |
4 | A | 10 | GLN | 0 | 0.030 | -0.009 | 3.633 | -0.095 | 0.652 | 0.032 | -0.207 | -0.572 | -0.001 |
5 | A | 11 | GLU | -1 | -0.918 | -0.939 | 4.650 | -3.568 | -3.318 | -0.001 | -0.031 | -0.218 | 0.000 |
6 | A | 12 | THR | 0 | -0.055 | -0.038 | 6.542 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 13 | ARG | 1 | 0.908 | 0.971 | 8.061 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 14 | GLN | 0 | 0.084 | 0.023 | 9.552 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 15 | HIS | 0 | 0.013 | 0.021 | 11.173 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 16 | ILE | 0 | -0.029 | -0.021 | 12.640 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 17 | LEU | 0 | 0.013 | 0.014 | 13.390 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 18 | ASP | -1 | -0.854 | -0.920 | 14.943 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 19 | VAL | 0 | -0.078 | -0.043 | 17.087 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 20 | ALA | 0 | 0.008 | -0.004 | 18.610 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 21 | LEU | 0 | 0.018 | 0.021 | 20.155 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 22 | ARG | 1 | 0.935 | 0.973 | 18.649 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 23 | LEU | 0 | 0.031 | 0.011 | 22.193 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 24 | PHE | 0 | -0.030 | -0.019 | 22.333 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 25 | SER | 0 | -0.011 | -0.010 | 26.423 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 26 | GLN | 0 | -0.072 | -0.042 | 26.620 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 27 | GLN | 0 | -0.036 | -0.014 | 28.432 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 28 | GLY | 0 | 0.034 | 0.041 | 29.974 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 29 | VAL | 0 | 0.022 | 0.001 | 26.512 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 30 | SER | 0 | -0.007 | 0.000 | 28.805 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 31 | SER | 0 | -0.061 | -0.025 | 31.580 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 32 | THR | 0 | 0.030 | 0.025 | 25.397 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 33 | SER | 0 | -0.054 | -0.031 | 26.149 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 34 | LEU | 0 | 0.101 | 0.023 | 19.769 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 35 | GLY | 0 | -0.061 | -0.049 | 21.202 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 36 | GLU | -1 | -0.890 | -0.952 | 23.166 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 37 | ILE | 0 | 0.039 | 0.031 | 18.595 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 38 | ALA | 0 | -0.024 | -0.004 | 18.317 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 39 | LYS | 1 | 0.919 | 0.949 | 18.466 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 40 | ALA | 0 | 0.012 | 0.012 | 19.572 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 41 | ALA | 0 | 0.023 | 0.020 | 15.062 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 42 | GLY | 0 | -0.062 | -0.009 | 15.287 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 43 | VAL | 0 | 0.011 | 0.010 | 12.930 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 44 | THR | 0 | 0.013 | 0.001 | 15.332 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 45 | ARG | 1 | 1.007 | 0.981 | 16.858 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 46 | GLY | 0 | -0.011 | -0.010 | 18.068 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 47 | ALA | 0 | 0.030 | 0.020 | 12.661 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 48 | ILE | 0 | -0.013 | -0.002 | 13.847 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 49 | TYR | 0 | -0.013 | -0.017 | 16.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 50 | TRP | 0 | -0.048 | 0.000 | 10.852 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 51 | HIS | 0 | -0.041 | -0.016 | 8.246 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 52 | PHE | 0 | 0.030 | 0.013 | 13.250 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 53 | LYS | 1 | 0.936 | 0.968 | 16.745 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 54 | ASP | -1 | -0.860 | -0.959 | 20.037 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 55 | LYS | 1 | 0.923 | 0.955 | 21.628 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 56 | SER | 0 | 0.043 | 0.024 | 23.536 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 57 | ASP | -1 | -0.854 | -0.908 | 18.378 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 58 | LEU | 0 | -0.021 | -0.001 | 17.548 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 59 | PHE | 0 | -0.004 | -0.014 | 19.422 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 60 | SER | 0 | -0.008 | -0.034 | 21.449 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 61 | GLU | -1 | -0.907 | -0.945 | 14.773 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 62 | ILE | 0 | -0.037 | -0.006 | 17.211 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 63 | TRP | 0 | 0.006 | -0.017 | 19.315 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 64 | GLU | -1 | -0.948 | -0.950 | 16.893 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 65 | LEU | 0 | -0.053 | -0.015 | 12.178 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 66 | SER | 0 | -0.107 | -0.064 | 16.267 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 67 | GLU | -1 | -0.809 | -0.895 | 18.325 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 68 | SER | 0 | -0.006 | -0.011 | 20.914 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 69 | ASN | 0 | 0.045 | 0.022 | 20.385 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 70 | ILE | 0 | -0.023 | -0.038 | 22.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 71 | GLY | 0 | -0.004 | 0.007 | 25.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 72 | GLU | -1 | -0.905 | -0.954 | 19.782 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 73 | LEU | 0 | -0.012 | -0.010 | 23.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 74 | GLU | -1 | -0.988 | -0.988 | 26.045 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 75 | LEU | 0 | 0.019 | 0.003 | 24.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 76 | GLU | -1 | -0.977 | -0.965 | 24.591 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 77 | TYR | 0 | -0.002 | -0.034 | 26.854 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 78 | GLN | 0 | 0.015 | -0.004 | 30.301 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 79 | ALA | 0 | -0.031 | 0.002 | 29.055 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 80 | LYS | 1 | 0.878 | 0.948 | 29.030 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 81 | PHE | 0 | -0.057 | -0.022 | 32.545 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 82 | PRO | 0 | 0.025 | 0.019 | 35.401 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 83 | GLY | 0 | -0.029 | -0.017 | 36.790 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 84 | ASP | -1 | -0.841 | -0.913 | 38.199 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 85 | PRO | 0 | 0.030 | 0.014 | 37.291 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 86 | LEU | 0 | 0.057 | -0.002 | 37.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 87 | SER | 0 | -0.057 | -0.054 | 37.679 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 88 | VAL | 0 | 0.019 | 0.031 | 32.325 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 89 | LEU | 0 | -0.008 | -0.008 | 33.814 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 90 | ARG | 1 | 0.888 | 0.952 | 35.886 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 91 | GLU | -1 | -0.856 | -0.961 | 32.424 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 92 | ILE | 0 | 0.011 | 0.023 | 29.457 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 93 | LEU | 0 | -0.016 | -0.017 | 31.208 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 94 | ILE | 0 | -0.002 | 0.000 | 33.284 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 95 | HIS | 0 | 0.072 | 0.046 | 24.831 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 96 | VAL | 0 | -0.005 | 0.010 | 29.191 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 97 | LEU | 0 | -0.006 | 0.000 | 30.403 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 98 | GLU | -1 | -0.933 | -0.964 | 30.722 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 99 | SER | 0 | 0.000 | -0.014 | 26.024 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 100 | THR | 0 | -0.019 | -0.032 | 27.297 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 101 | VAL | 0 | -0.026 | 0.002 | 29.464 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 102 | THR | 0 | -0.064 | -0.061 | 27.186 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 103 | GLU | -1 | -0.915 | -0.944 | 22.753 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 104 | GLU | -1 | -0.873 | -0.958 | 21.937 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 105 | ARG | 1 | 0.874 | 0.930 | 14.368 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 106 | ARG | 1 | 0.875 | 0.950 | 21.806 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 107 | ARG | 1 | 0.838 | 0.947 | 24.940 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 108 | LEU | 0 | -0.039 | -0.033 | 23.137 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 109 | LEU | 0 | 0.033 | 0.027 | 23.625 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 110 | MET | 0 | -0.003 | -0.014 | 25.495 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 111 | GLU | -1 | -0.871 | -0.935 | 28.767 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 112 | ILE | 0 | -0.030 | -0.015 | 25.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 113 | ILE | 0 | -0.055 | -0.028 | 27.257 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 114 | PHE | 0 | -0.003 | -0.013 | 30.956 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 115 | HIS | 0 | 0.009 | 0.025 | 33.027 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 116 | LYS | 1 | 0.826 | 0.937 | 30.308 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 117 | CYS | 0 | -0.022 | -0.011 | 30.437 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 118 | GLU | -1 | -0.930 | -0.974 | 31.022 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 119 | PHE | 0 | -0.027 | -0.031 | 31.483 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 120 | VAL | 0 | 0.008 | 0.010 | 34.231 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 121 | GLY | 0 | 0.017 | 0.005 | 34.527 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 122 | GLU | -1 | -0.902 | -0.970 | 29.102 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 123 | MET | 0 | -0.046 | -0.001 | 26.718 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 124 | ALA | 0 | 0.030 | 0.016 | 30.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 125 | VAL | 0 | 0.003 | -0.002 | 28.694 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 126 | VAL | 0 | 0.055 | 0.021 | 25.681 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 127 | GLN | 0 | 0.015 | 0.025 | 28.594 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 128 | GLN | 0 | -0.060 | -0.044 | 31.953 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 129 | ALA | 0 | 0.013 | 0.015 | 27.226 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 130 | GLN | 0 | 0.035 | 0.002 | 28.256 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 131 | ARG | 1 | 0.903 | 0.967 | 30.138 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 132 | ASN | 0 | 0.037 | 0.001 | 31.246 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 133 | LEU | 0 | 0.027 | 0.040 | 26.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 134 | CYS | 0 | -0.080 | -0.039 | 30.407 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 135 | LEU | 0 | -0.011 | -0.035 | 33.575 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 136 | GLU | -1 | -0.867 | -0.923 | 31.757 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 137 | SER | 0 | -0.053 | -0.010 | 32.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 138 | TYR | 0 | -0.046 | -0.033 | 33.518 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 139 | ASP | -1 | -0.838 | -0.913 | 36.094 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 140 | ARG | 1 | 0.954 | 0.983 | 27.568 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 141 | ILE | 0 | 0.004 | 0.015 | 34.196 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 142 | GLU | -1 | -0.890 | -0.969 | 36.810 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 143 | GLN | 0 | 0.012 | -0.003 | 37.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 144 | THR | 0 | 0.029 | 0.016 | 35.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 145 | LEU | 0 | -0.025 | -0.019 | 37.871 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 146 | LYS | 1 | 0.921 | 0.952 | 41.373 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 147 | HIS | 0 | 0.054 | 0.044 | 37.299 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 148 | CYS | 0 | -0.011 | -0.005 | 40.370 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 149 | ILE | 0 | -0.078 | -0.030 | 42.976 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 150 | GLU | -1 | -0.971 | -0.991 | 43.090 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 151 | ALA | 0 | -0.019 | -0.001 | 43.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 152 | LYS | 1 | 0.868 | 0.936 | 45.507 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 153 | MET | 0 | -0.001 | 0.016 | 42.544 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 154 | LEU | 0 | -0.001 | 0.001 | 43.423 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 155 | PRO | 0 | -0.038 | -0.015 | 47.558 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 156 | ALA | 0 | 0.034 | 0.003 | 49.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 157 | ASP | -1 | -0.911 | -0.945 | 51.277 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 158 | LEU | 0 | 0.010 | 0.018 | 46.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 159 | MET | 0 | -0.034 | -0.011 | 48.797 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 160 | THR | 0 | 0.026 | 0.009 | 43.391 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 161 | ARG | 1 | 0.993 | 1.009 | 40.638 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 162 | ARG | 1 | 0.893 | 0.926 | 44.121 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 163 | ALA | 0 | 0.046 | 0.027 | 43.874 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 164 | ALA | 0 | 0.031 | 0.020 | 39.735 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 165 | ILE | 0 | -0.055 | -0.032 | 40.035 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 166 | ILE | 0 | -0.013 | 0.001 | 41.864 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 167 | MET | 0 | 0.015 | 0.023 | 36.018 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 168 | ARG | 1 | 0.966 | 0.975 | 31.404 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 169 | GLY | 0 | 0.004 | -0.003 | 37.716 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 170 | TYR | 0 | -0.048 | -0.045 | 40.278 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 171 | ILE | 0 | 0.002 | 0.006 | 34.598 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 172 | SER | 0 | -0.004 | -0.025 | 34.809 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 173 | GLY | 0 | 0.015 | 0.026 | 36.100 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 174 | LEU | 0 | 0.028 | 0.010 | 38.516 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 175 | MET | 0 | -0.050 | -0.019 | 30.789 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 176 | GLU | -1 | -0.928 | -0.965 | 35.279 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 177 | ASN | 0 | -0.031 | -0.027 | 36.564 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 178 | TRP | 0 | -0.023 | 0.000 | 32.178 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 179 | LEU | 0 | -0.058 | -0.035 | 31.236 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 180 | PHE | 0 | -0.037 | 0.018 | 35.219 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 181 | ALA | 0 | -0.034 | -0.027 | 38.325 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 182 | PRO | 0 | 0.054 | 0.050 | 36.024 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 183 | GLN | 0 | -0.032 | -0.036 | 38.077 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 184 | SER | 0 | -0.101 | -0.043 | 41.187 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 185 | PHE | 0 | 0.013 | -0.001 | 39.346 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 186 | ASP | -1 | -0.863 | -0.941 | 37.651 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 187 | LEU | 0 | 0.029 | 0.010 | 34.370 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 188 | LYS | 1 | 0.953 | 0.977 | 31.660 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 189 | LYS | 1 | 0.865 | 0.920 | 35.300 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 190 | GLU | -1 | -0.871 | -0.915 | 38.359 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 191 | ALA | 0 | 0.003 | 0.018 | 35.569 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 192 | ARG | 1 | 0.899 | 0.929 | 35.510 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 193 | ASP | -1 | -0.860 | -0.914 | 38.942 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 194 | TYR | 0 | -0.026 | -0.017 | 39.088 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 195 | VAL | 0 | -0.010 | 0.001 | 36.650 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 196 | ALA | 0 | 0.016 | 0.012 | 40.054 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 197 | ILE | 0 | 0.056 | 0.034 | 43.144 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 198 | LEU | 0 | -0.077 | -0.030 | 39.996 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 199 | LEU | 0 | 0.000 | -0.021 | 39.840 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 200 | GLU | -1 | -0.939 | -0.969 | 43.837 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 201 | MET | 0 | -0.049 | -0.018 | 44.868 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 202 | TYR | 0 | -0.010 | -0.015 | 42.199 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 203 | LEU | 0 | 0.037 | 0.005 | 46.768 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 204 | LEU | 0 | -0.054 | -0.021 | 50.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 205 | CYS | 0 | -0.045 | -0.001 | 51.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 206 | PRO | 0 | 0.095 | 0.051 | 53.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 207 | THR | 0 | -0.085 | -0.028 | 53.901 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 208 | LEU | 0 | -0.007 | -0.030 | 48.113 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 209 | ARG | 1 | 0.895 | 0.967 | 51.696 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 210 | ASN | 0 | -0.024 | -0.021 | 53.414 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 211 | PRO | 0 | 0.011 | 0.010 | 56.021 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 212 | ALA | 0 | 0.004 | 0.010 | 57.303 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |