FMODB ID: MM7KZ
Calculation Name: 3CUQ-A-Xray312
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CUQ
Chain ID: A
UniProt ID: Q96H20
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 | 221 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2406383.808145 |
---|---|
FMO2-HF: Nuclear repulsion | 2320036.361493 |
FMO2-HF: Total energy | -86347.446651 |
FMO2-MP2: Total energy | -86600.067206 |
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:33:ACE )
Summations of interaction energy for
fragment #1(A:33: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. |
1.535 | 2.5 | -0.005 | -0.427 | -0.534 | 0 |
Interaction energy analysis for fragmet #1(A:33: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 | 35 | GLN | 0 | -0.015 | -0.007 | 3.846 | 0.870 | 1.835 | -0.005 | -0.427 | -0.534 | 0.000 |
4 | A | 36 | MET | 0 | 0.026 | 0.009 | 5.833 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 37 | SER | 0 | 0.018 | 0.003 | 7.208 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 38 | LYS | 1 | 0.986 | 1.005 | 8.585 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 39 | GLN | 0 | 0.010 | -0.026 | 10.304 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 40 | LEU | 0 | 0.013 | 0.026 | 11.523 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 41 | ASP | -1 | -0.896 | -0.965 | 12.556 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 42 | MET | 0 | -0.080 | -0.025 | 14.682 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 43 | PHE | 0 | 0.042 | 0.022 | 16.836 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 44 | LYS | 1 | 0.931 | 0.980 | 16.522 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 45 | THR | 0 | 0.063 | 0.025 | 19.600 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 46 | ASN | 0 | -0.044 | -0.019 | 20.897 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 47 | LEU | 0 | 0.010 | 0.010 | 22.861 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 48 | GLU | -1 | -0.896 | -0.955 | 22.238 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 49 | GLU | -1 | -0.941 | -0.948 | 25.923 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 50 | PHE | 0 | -0.017 | -0.004 | 27.481 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 51 | ALA | 0 | 0.019 | 0.001 | 28.494 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 52 | SER | 0 | -0.100 | -0.063 | 30.088 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 53 | LYS | 1 | 0.933 | 0.961 | 32.048 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 54 | HIS | 0 | -0.018 | -0.003 | 32.430 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 55 | LYS | 1 | 0.967 | 1.000 | 33.968 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 56 | GLN | 0 | -0.044 | -0.049 | 34.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 57 | GLU | -1 | -0.865 | -0.929 | 37.332 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 58 | ILE | 0 | 0.026 | 0.016 | 32.942 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 59 | ARG | 1 | 0.915 | 0.953 | 34.520 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 60 | LYS | 1 | 0.930 | 0.989 | 39.235 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 61 | ASN | 0 | -0.035 | -0.034 | 40.682 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 62 | PRO | 0 | 0.084 | 0.030 | 41.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 63 | GLU | -1 | -0.900 | -0.956 | 41.007 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 64 | PHE | 0 | -0.025 | -0.008 | 34.980 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 65 | ARG | 1 | 0.894 | 0.958 | 36.421 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 66 | VAL | 0 | 0.048 | 0.033 | 35.749 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 67 | GLN | 0 | 0.016 | 0.028 | 36.055 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 68 | PHE | 0 | -0.008 | -0.005 | 28.369 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 69 | GLN | 0 | -0.025 | -0.027 | 31.413 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 70 | ASP | -1 | -0.856 | -0.942 | 31.822 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 71 | MET | 0 | -0.073 | -0.033 | 30.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 72 | CYS | 0 | -0.063 | -0.024 | 27.732 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 73 | ALA | 0 | 0.036 | 0.007 | 27.329 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 74 | THR | 0 | -0.047 | -0.007 | 29.057 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 75 | ILE | 0 | -0.079 | -0.037 | 23.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 76 | GLY | 0 | 0.005 | 0.018 | 24.168 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 77 | VAL | 0 | -0.089 | -0.041 | 21.813 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 78 | ASP | -1 | -0.799 | -0.931 | 24.450 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 79 | PRO | 0 | -0.063 | -0.027 | 25.715 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 80 | LEU | 0 | 0.028 | -0.002 | 27.350 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 81 | ALA | 0 | -0.024 | 0.030 | 25.187 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 82 | SER | 0 | -0.014 | -0.015 | 23.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 83 | GLY | 0 | 0.098 | 0.051 | 25.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 84 | LYS | 1 | 0.928 | 0.967 | 16.810 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 85 | GLY | 0 | 0.004 | 0.006 | 21.101 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 86 | PHE | 0 | 0.036 | 0.004 | 16.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 87 | TRP | 0 | 0.047 | 0.012 | 22.551 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 88 | SER | 0 | 0.046 | 0.020 | 25.762 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 89 | GLU | -1 | -0.961 | -0.965 | 22.038 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 90 | MET | 0 | -0.017 | -0.017 | 22.214 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 91 | LEU | 0 | -0.064 | -0.030 | 27.326 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 92 | GLY | 0 | -0.040 | -0.009 | 29.714 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 93 | VAL | 0 | -0.047 | -0.033 | 29.906 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 94 | GLY | 0 | 0.056 | 0.019 | 30.410 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 95 | ASP | -1 | -0.895 | -0.954 | 31.298 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 96 | PHE | 0 | -0.091 | -0.019 | 33.802 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 97 | TYR | 0 | -0.009 | -0.013 | 34.142 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 98 | TYR | 0 | -0.084 | -0.073 | 28.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 99 | GLU | -1 | -0.891 | -0.938 | 35.178 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 100 | LEU | 0 | 0.002 | 0.010 | 38.290 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 101 | GLY | 0 | -0.010 | -0.017 | 38.605 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 102 | VAL | 0 | 0.026 | 0.024 | 38.707 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 103 | GLN | 0 | 0.110 | 0.059 | 41.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 104 | ILE | 0 | -0.063 | -0.028 | 41.475 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 105 | ILE | 0 | -0.052 | -0.030 | 40.267 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 106 | GLU | -1 | -0.858 | -0.944 | 44.599 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 107 | VAL | 0 | -0.025 | -0.005 | 47.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 108 | CYS | 0 | -0.045 | -0.025 | 47.369 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 109 | LEU | 0 | -0.022 | -0.008 | 47.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 110 | ALA | 0 | 0.026 | 0.027 | 50.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 111 | LEU | 0 | -0.012 | -0.025 | 52.763 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 112 | LYS | 1 | 0.965 | 0.987 | 50.642 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 113 | HIS | 0 | -0.033 | 0.002 | 54.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 114 | ARG | 1 | 0.888 | 0.945 | 57.611 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 115 | ASN | 0 | 0.046 | -0.002 | 54.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 116 | GLY | 0 | 0.060 | 0.046 | 55.990 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 117 | GLY | 0 | -0.013 | -0.008 | 51.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 118 | LEU | 0 | -0.021 | -0.016 | 50.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 119 | ILE | 0 | -0.009 | 0.006 | 50.117 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 120 | THR | 0 | 0.084 | 0.045 | 51.407 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 121 | LEU | 0 | -0.018 | -0.024 | 46.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 122 | GLU | -1 | -0.953 | -0.980 | 50.031 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 123 | GLU | -1 | -0.878 | -0.943 | 52.769 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 124 | LEU | 0 | 0.038 | 0.013 | 45.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 125 | HIS | 0 | -0.054 | -0.044 | 47.611 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 126 | GLN | 0 | -0.001 | -0.005 | 49.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 127 | GLN | 0 | -0.045 | -0.045 | 51.554 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 128 | VAL | 0 | 0.009 | 0.003 | 45.537 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 129 | LEU | 0 | -0.028 | -0.012 | 47.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 130 | LYS | 1 | 0.892 | 0.960 | 50.033 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 131 | GLY | 0 | 0.017 | 0.010 | 50.383 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 132 | ARG | 1 | 0.824 | 0.924 | 40.669 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 133 | GLY | 0 | 0.000 | 0.016 | 48.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 134 | LYS | 1 | 0.895 | 0.917 | 50.053 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 135 | PHE | 0 | -0.093 | -0.035 | 44.653 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 136 | ALA | 0 | 0.077 | 0.054 | 47.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 137 | GLN | 0 | -0.028 | -0.045 | 48.182 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 138 | ASP | -1 | -0.839 | -0.925 | 43.340 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 139 | VAL | 0 | -0.026 | 0.005 | 42.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 140 | SER | 0 | -0.011 | -0.018 | 42.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 141 | GLN | 0 | 0.104 | 0.017 | 44.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 142 | ASP | -1 | -0.834 | -0.913 | 40.231 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 143 | ASP | -1 | -0.790 | -0.886 | 39.916 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 144 | LEU | 0 | 0.025 | 0.019 | 40.220 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 145 | ILE | 0 | 0.036 | 0.017 | 40.398 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 146 | ARG | 1 | 0.820 | 0.909 | 34.677 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 147 | ALA | 0 | 0.032 | 0.014 | 36.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 148 | ILE | 0 | 0.009 | 0.013 | 37.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 149 | LYS | 1 | 0.922 | 0.951 | 36.080 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 150 | LYS | 1 | 0.913 | 0.957 | 30.218 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 151 | LEU | 0 | 0.044 | 0.040 | 34.849 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 152 | LYS | 1 | 0.891 | 0.958 | 36.616 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 153 | ALA | 0 | -0.029 | -0.005 | 32.354 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 154 | LEU | 0 | -0.071 | -0.030 | 34.165 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 155 | GLY | 0 | 0.000 | 0.007 | 36.417 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 156 | THR | 0 | -0.050 | -0.041 | 38.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 157 | GLY | 0 | 0.067 | 0.028 | 41.548 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 158 | PHE | 0 | 0.030 | 0.020 | 41.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 159 | GLY | 0 | -0.088 | -0.046 | 42.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 160 | ILE | 0 | -0.016 | 0.011 | 41.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 161 | ILE | 0 | -0.005 | -0.005 | 45.216 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 162 | PRO | 0 | -0.003 | 0.013 | 46.900 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 163 | VAL | 0 | 0.043 | 0.012 | 49.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 164 | GLY | 0 | 0.057 | 0.014 | 52.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 165 | GLY | 0 | -0.031 | 0.004 | 52.955 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 166 | THR | 0 | -0.019 | -0.013 | 50.845 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 167 | TYR | 0 | -0.019 | -0.010 | 45.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 168 | LEU | 0 | 0.014 | 0.004 | 49.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 169 | ILE | 0 | -0.047 | -0.033 | 45.692 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 170 | GLN | 0 | 0.010 | 0.011 | 47.241 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 171 | SER | 0 | -0.019 | -0.016 | 46.105 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 172 | VAL | 0 | 0.018 | 0.013 | 46.923 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 173 | PRO | 0 | -0.050 | -0.033 | 45.647 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 174 | ALA | 0 | 0.076 | 0.046 | 47.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 175 | GLU | -1 | -0.957 | -0.980 | 48.024 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 176 | LEU | 0 | -0.016 | -0.024 | 44.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 177 | ASN | 0 | 0.025 | 0.030 | 48.830 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 178 | MET | 0 | 0.079 | 0.037 | 51.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 179 | ASP | -1 | -0.820 | -0.896 | 52.044 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 180 | HIS | 0 | -0.011 | -0.015 | 53.405 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 181 | THR | 0 | 0.002 | 0.005 | 50.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 182 | VAL | 0 | 0.023 | -0.002 | 53.008 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 183 | VAL | 0 | 0.006 | 0.013 | 55.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 184 | LEU | 0 | 0.018 | 0.023 | 52.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 185 | GLN | 0 | -0.073 | -0.049 | 51.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 186 | LEU | 0 | -0.050 | -0.017 | 56.329 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 187 | ALA | 0 | -0.005 | -0.006 | 59.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 188 | GLU | -1 | -0.951 | -0.983 | 55.950 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 189 | LYS | 1 | 0.911 | 0.970 | 59.132 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 190 | ASN | 0 | -0.046 | -0.029 | 61.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 191 | GLY | 0 | 0.014 | 0.012 | 61.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 192 | TYR | 0 | -0.024 | -0.017 | 62.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 193 | VAL | 0 | 0.023 | 0.022 | 62.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 194 | THR | 0 | 0.026 | 0.012 | 65.130 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 195 | VAL | 0 | 0.043 | 0.020 | 67.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 196 | SER | 0 | -0.013 | -0.040 | 68.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 197 | GLU | -1 | -0.906 | -0.961 | 65.315 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 198 | ILE | 0 | 0.001 | 0.012 | 62.876 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 199 | LYN | 0 | -0.007 | -0.002 | 64.949 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 200 | ALA | 0 | -0.011 | 0.005 | 67.052 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 201 | SER | 0 | -0.007 | -0.020 | 63.906 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 202 | LEU | 0 | -0.017 | -0.013 | 59.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 203 | LYS | 1 | 0.791 | 0.900 | 62.588 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 204 | TRP | 0 | -0.031 | -0.003 | 58.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 205 | GLU | -1 | -0.898 | -0.957 | 64.751 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 206 | THR | 0 | -0.005 | -0.012 | 66.090 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 207 | GLU | -1 | -0.841 | -0.927 | 65.570 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 208 | ARG | 1 | 0.853 | 0.905 | 57.992 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 209 | ALA | 0 | 0.013 | 0.008 | 62.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 210 | ARG | 1 | 0.920 | 0.958 | 63.857 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 211 | GLN | 0 | 0.014 | 0.010 | 60.659 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 212 | VAL | 0 | -0.020 | -0.002 | 58.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 213 | LEU | 0 | -0.032 | -0.015 | 60.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 214 | GLU | -1 | -0.954 | -0.983 | 62.573 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 215 | HIS | 0 | -0.099 | -0.059 | 54.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 216 | LEU | 0 | 0.028 | 0.017 | 57.430 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 217 | LEU | 0 | -0.045 | -0.024 | 59.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 218 | LYS | 1 | 0.897 | 0.942 | 58.829 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 219 | GLU | -1 | -0.862 | -0.919 | 55.102 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 220 | GLY | 0 | -0.027 | 0.009 | 57.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 221 | LEU | 0 | -0.038 | -0.013 | 54.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 222 | ALA | 0 | -0.025 | -0.020 | 58.537 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 223 | TRP | 0 | 0.007 | 0.009 | 62.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 224 | LEU | 0 | -0.031 | -0.016 | 65.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 225 | ASP | -1 | -0.779 | -0.889 | 68.682 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 226 | LEU | 0 | -0.049 | -0.045 | 71.580 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 227 | GLN | 0 | -0.055 | -0.027 | 74.890 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 228 | ALA | 0 | 0.025 | 0.040 | 73.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 229 | PRO | 0 | 0.000 | -0.017 | 74.737 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 230 | GLY | 0 | -0.029 | -0.013 | 75.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 231 | GLU | -1 | -0.811 | -0.900 | 72.298 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 232 | ALA | 0 | 0.004 | 0.019 | 71.719 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 233 | HIS | 1 | 0.837 | 0.935 | 69.032 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 234 | TYR | 0 | -0.008 | -0.011 | 64.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 235 | TRP | 0 | 0.012 | -0.020 | 64.733 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 236 | LEU | 0 | 0.001 | -0.006 | 58.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 237 | PRO | 0 | 0.001 | 0.004 | 60.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 238 | ALA | 0 | -0.012 | 0.018 | 55.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 239 | LEU | 0 | -0.063 | -0.013 | 57.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 240 | PHE | 0 | -0.021 | -0.016 | 59.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 241 | THR | 0 | -0.005 | -0.001 | 60.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 242 | ASP | -1 | -0.906 | -0.948 | 61.602 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 243 | LEU | 0 | -0.003 | 0.008 | 59.465 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 244 | TYR | 0 | -0.044 | -0.050 | 61.348 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 245 | SER | 0 | -0.054 | -0.037 | 60.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 246 | GLN | 0 | 0.053 | 0.053 | 54.761 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 247 | GLU | -1 | -0.925 | -0.947 | 56.601 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 248 | ILE | 0 | -0.077 | -0.048 | 58.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 249 | THR | 0 | 0.020 | 0.008 | 55.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 250 | ALA | 0 | -0.022 | -0.012 | 53.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 251 | GLU | -1 | -0.990 | -0.985 | 52.034 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 252 | GLU | -1 | -0.932 | -0.962 | 47.287 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 253 | NME | 0 | -0.038 | -0.012 | 50.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |