FMODB ID: 437KN
Calculation Name: 4AXZ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4AXZ
Chain ID: A
UniProt ID: O50962
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 218 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2655811.364719 |
---|---|
FMO2-HF: Nuclear repulsion | 2567040.325646 |
FMO2-HF: Total energy | -88771.039072 |
FMO2-MP2: Total energy | -89032.704347 |
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:72:ASN)
Summations of interaction energy for
fragment #1(A:72:ASN)
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. |
-26.75 | -20.887 | 2.757 | -3.368 | -5.253 | -0.031 |
Interaction energy analysis for fragmet #1(A:72:ASN)
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 | 74 | LYS | 1 | 0.975 | 0.979 | 3.119 | -6.654 | -4.950 | 0.095 | -0.657 | -1.143 | 0.001 |
4 | A | 75 | GLU | -1 | -0.843 | -0.908 | 2.259 | -25.191 | -21.484 | 2.662 | -2.588 | -3.781 | -0.032 |
5 | A | 76 | LYS | 1 | 0.832 | 0.893 | 3.959 | -1.613 | -1.161 | 0.000 | -0.123 | -0.329 | 0.000 |
6 | A | 77 | ILE | 0 | -0.009 | -0.003 | 5.966 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 78 | ILE | 0 | 0.021 | 0.009 | 7.374 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 79 | LYS | 1 | 0.879 | 0.929 | 5.833 | 5.703 | 5.703 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 80 | LYS | 1 | 0.978 | 0.993 | 9.577 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 81 | ILE | 0 | 0.018 | 0.019 | 11.503 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 82 | ALA | 0 | -0.011 | -0.003 | 12.576 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 83 | GLN | 0 | -0.071 | -0.037 | 13.768 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 84 | GLU | -1 | -0.835 | -0.919 | 15.540 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 85 | PHE | 0 | -0.025 | -0.013 | 17.110 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 86 | ASP | -1 | -0.836 | -0.913 | 18.306 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 87 | GLU | -1 | -0.854 | -0.925 | 18.728 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 88 | ASN | 0 | -0.015 | -0.018 | 21.511 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 89 | GLU | -1 | -0.839 | -0.904 | 23.057 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 90 | LYS | 1 | 0.767 | 0.872 | 22.242 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 91 | LEU | 0 | -0.039 | -0.017 | 25.104 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 92 | ILE | 0 | 0.017 | 0.002 | 27.469 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 93 | ASN | 0 | -0.025 | -0.024 | 28.144 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 94 | LYS | 1 | 0.738 | 0.877 | 30.137 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 95 | ILE | 0 | -0.028 | -0.013 | 32.322 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 96 | GLY | 0 | 0.043 | 0.032 | 33.396 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 97 | PRO | 0 | 0.026 | -0.002 | 34.177 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 98 | ASN | 0 | -0.018 | -0.001 | 37.374 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 99 | ILE | 0 | 0.023 | 0.010 | 35.280 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 100 | GLU | -1 | -0.822 | -0.879 | 37.700 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 101 | MET | 0 | 0.023 | 0.011 | 40.107 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 102 | PHE | 0 | -0.013 | -0.012 | 41.048 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 103 | ALA | 0 | 0.044 | 0.020 | 41.909 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 104 | GLN | 0 | -0.007 | 0.001 | 43.915 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 105 | THR | 0 | -0.025 | -0.013 | 46.125 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 106 | ILE | 0 | -0.006 | -0.005 | 44.991 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 107 | ASN | 0 | -0.037 | -0.016 | 47.461 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 108 | THR | 0 | 0.015 | -0.008 | 49.334 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 109 | ASP | -1 | -0.750 | -0.856 | 51.890 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 110 | ILE | 0 | -0.104 | -0.047 | 49.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 111 | GLN | 0 | -0.066 | -0.031 | 52.164 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 112 | LYS | 1 | 0.806 | 0.923 | 55.545 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 113 | ILE | 0 | -0.007 | -0.003 | 58.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 114 | GLU | -1 | -0.766 | -0.829 | 61.819 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 115 | PRO | 0 | 0.010 | 0.022 | 63.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 116 | ASN | 0 | 0.022 | -0.013 | 66.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 117 | ASP | -1 | -0.846 | -0.928 | 68.429 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 118 | GLN | 0 | -0.079 | -0.047 | 65.361 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 119 | PHE | 0 | 0.046 | 0.022 | 61.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 120 | GLY | 0 | 0.020 | 0.002 | 66.204 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 121 | ILE | 0 | -0.012 | 0.000 | 62.561 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 122 | ASN | 0 | 0.026 | 0.025 | 66.682 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 123 | LYS | 1 | 0.923 | 0.933 | 69.486 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 124 | THR | 0 | -0.105 | -0.066 | 72.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 125 | LEU | 0 | -0.042 | -0.008 | 71.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 126 | PHE | 0 | -0.003 | 0.003 | 67.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 127 | THR | 0 | -0.009 | -0.008 | 71.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 128 | GLU | -1 | -0.772 | -0.881 | 70.516 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 129 | LYS | 1 | 0.812 | 0.886 | 70.005 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 130 | LYS | 1 | 0.808 | 0.919 | 70.732 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 131 | ASP | -1 | -0.739 | -0.879 | 64.164 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 132 | ASN | 0 | -0.020 | 0.001 | 62.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 133 | ASN | 0 | -0.029 | -0.019 | 59.703 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 134 | ILE | 0 | 0.010 | 0.014 | 62.006 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 135 | ASP | -1 | -0.779 | -0.893 | 65.054 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 136 | PHE | 0 | -0.084 | -0.036 | 59.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 137 | MET | 0 | 0.012 | 0.029 | 60.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 138 | LEU | 0 | -0.052 | -0.014 | 62.541 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 139 | LYS | 1 | 0.837 | 0.912 | 62.539 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 140 | ASP | -1 | -0.790 | -0.877 | 58.327 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 141 | ASN | 0 | 0.077 | 0.025 | 60.011 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 142 | ARG | 1 | 0.840 | 0.915 | 54.769 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 143 | LEU | 0 | -0.001 | 0.009 | 54.896 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 144 | ARG | 1 | 0.800 | 0.866 | 56.888 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 145 | ARG | 1 | 0.801 | 0.859 | 50.660 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 146 | LEU | 0 | -0.022 | -0.002 | 50.515 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 147 | PHE | 0 | 0.018 | 0.001 | 53.740 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 148 | TYR | 0 | -0.020 | -0.022 | 56.163 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 149 | SER | 0 | 0.029 | -0.025 | 51.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 150 | SER | 0 | -0.077 | -0.030 | 51.605 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 151 | LEU | 0 | -0.029 | -0.018 | 52.633 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 152 | ASN | 0 | -0.027 | -0.015 | 50.811 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 153 | TYR | 0 | -0.004 | 0.002 | 53.132 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 154 | ASP | -1 | -0.815 | -0.904 | 56.191 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 155 | GLU | -1 | -0.863 | -0.953 | 58.468 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 156 | ASN | 0 | -0.036 | -0.009 | 61.692 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 157 | LYS | 1 | 0.816 | 0.893 | 56.453 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 158 | ILE | 0 | -0.014 | 0.011 | 58.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 159 | LYS | 1 | 0.942 | 0.996 | 62.046 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 160 | LYS | 1 | 0.787 | 0.888 | 65.106 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 161 | LEU | 0 | 0.034 | 0.013 | 60.649 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 162 | ALA | 0 | 0.007 | 0.007 | 64.700 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 163 | THR | 0 | -0.038 | -0.051 | 66.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 164 | ILE | 0 | -0.007 | 0.013 | 66.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 165 | LEU | 0 | 0.019 | 0.002 | 63.355 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 166 | ALA | 0 | -0.005 | 0.011 | 68.063 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 167 | GLN | 0 | -0.039 | -0.005 | 71.139 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 168 | THR | 0 | -0.048 | -0.024 | 68.572 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 169 | SER | 0 | -0.023 | -0.028 | 72.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 170 | SER | 0 | 0.015 | -0.021 | 72.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 171 | SER | 0 | -0.044 | -0.034 | 74.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 172 | ASN | 0 | 0.025 | 0.009 | 71.671 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 173 | ASP | -1 | -0.748 | -0.869 | 72.589 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 174 | TYR | 0 | -0.039 | -0.032 | 64.017 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 175 | HIS | 0 | 0.065 | 0.070 | 67.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 176 | TYR | 0 | 0.001 | -0.010 | 67.863 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 177 | THR | 0 | 0.027 | 0.013 | 64.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 178 | LEU | 0 | 0.005 | 0.012 | 62.797 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 179 | ILE | 0 | -0.014 | -0.008 | 62.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 180 | GLY | 0 | 0.012 | 0.006 | 62.682 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 181 | LEU | 0 | 0.011 | -0.002 | 58.782 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 182 | ILE | 0 | 0.001 | 0.016 | 58.207 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 183 | PHE | 0 | 0.004 | -0.021 | 58.112 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 184 | TRP | 0 | 0.058 | 0.014 | 53.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 185 | THR | 0 | -0.045 | -0.032 | 53.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 186 | GLY | 0 | 0.058 | 0.018 | 52.966 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 187 | PHE | 0 | -0.004 | -0.017 | 52.805 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 188 | LYS | 1 | 0.802 | 0.886 | 50.790 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 189 | ILE | 0 | -0.001 | 0.007 | 48.006 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 190 | GLN | 0 | -0.023 | -0.015 | 47.631 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 191 | GLU | -1 | -0.813 | -0.887 | 47.773 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 192 | ALA | 0 | 0.021 | 0.020 | 44.573 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 193 | PHE | 0 | -0.014 | -0.012 | 43.459 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 194 | GLU | -1 | -0.694 | -0.821 | 43.132 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 195 | SER | 0 | -0.021 | -0.007 | 42.831 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 196 | ALA | 0 | 0.018 | 0.005 | 39.185 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 197 | VAL | 0 | -0.042 | -0.022 | 38.658 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 198 | ASN | 0 | -0.079 | -0.050 | 39.438 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 199 | ILE | 0 | 0.010 | 0.026 | 35.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 200 | LEU | 0 | -0.011 | 0.008 | 33.431 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 201 | THR | 0 | 0.033 | 0.015 | 35.054 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 202 | LYS | 1 | 0.884 | 0.904 | 33.438 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 203 | ASP | -1 | -0.875 | -0.932 | 31.071 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 204 | GLU | -1 | -0.774 | -0.865 | 30.003 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 205 | GLN | 0 | -0.051 | -0.034 | 29.573 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 206 | LYS | 1 | 0.867 | 0.920 | 27.040 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 207 | ARG | 1 | 0.798 | 0.881 | 25.540 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 208 | LEU | 0 | -0.036 | -0.024 | 24.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 209 | ILE | 0 | -0.009 | -0.007 | 22.491 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 210 | PHE | 0 | -0.006 | -0.006 | 20.213 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 211 | ASN | 0 | -0.073 | -0.040 | 20.242 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 212 | PHE | 0 | -0.013 | 0.011 | 21.888 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 213 | ARG | 1 | 0.929 | 0.969 | 20.029 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 214 | THR | 0 | 0.066 | 0.005 | 20.614 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 215 | LYS | 1 | 0.783 | 0.884 | 22.436 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 216 | THR | 0 | -0.010 | -0.029 | 24.693 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 217 | VAL | 0 | 0.016 | 0.033 | 24.476 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 218 | LYS | 1 | 0.864 | 0.923 | 26.564 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 219 | GLU | -1 | -0.829 | -0.886 | 28.457 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 220 | ILE | 0 | 0.043 | 0.031 | 29.273 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 221 | GLN | 0 | 0.007 | -0.009 | 30.382 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 222 | GLU | -1 | -0.823 | -0.908 | 31.319 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 223 | ASN | 0 | -0.078 | -0.042 | 34.186 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 224 | PHE | 0 | 0.069 | 0.027 | 35.654 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 225 | GLU | -1 | -0.743 | -0.868 | 34.499 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 226 | LYS | 1 | 0.880 | 0.941 | 35.877 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 227 | LEU | 0 | 0.017 | 0.021 | 40.167 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 228 | MET | 0 | -0.019 | 0.001 | 39.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 229 | GLN | 0 | -0.012 | 0.000 | 42.536 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 230 | GLU | -1 | -0.792 | -0.871 | 44.344 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 231 | ARG | 1 | 0.840 | 0.904 | 46.104 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 232 | ASN | 0 | -0.015 | -0.015 | 45.289 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 233 | SER | 0 | -0.051 | -0.029 | 47.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 234 | TRP | 0 | 0.036 | 0.015 | 50.293 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 235 | ILE | 0 | -0.005 | 0.004 | 50.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 236 | LYS | 1 | 0.886 | 0.941 | 49.771 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 237 | ILE | 0 | 0.018 | 0.034 | 53.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 238 | VAL | 0 | 0.023 | 0.016 | 56.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 239 | ASP | -1 | -0.814 | -0.895 | 56.807 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 240 | ASN | 0 | -0.083 | -0.047 | 57.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 241 | ILE | 0 | 0.015 | 0.014 | 60.198 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 242 | ILE | 0 | -0.042 | -0.024 | 61.491 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 243 | GLY | 0 | 0.045 | 0.017 | 63.074 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 244 | GLU | -1 | -0.807 | -0.852 | 64.028 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 245 | TYR | 0 | 0.037 | 0.009 | 66.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 246 | ASP | -1 | -0.812 | -0.892 | 66.674 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 247 | LYS | 1 | 0.827 | 0.896 | 64.153 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 248 | ASN | 0 | -0.010 | 0.002 | 69.538 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 249 | THR | 0 | 0.013 | -0.019 | 67.712 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 250 | GLY | 0 | 0.023 | 0.008 | 70.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 251 | GLY | 0 | -0.003 | 0.004 | 73.895 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 252 | CYS | 0 | -0.088 | -0.031 | 71.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 253 | LYS | 1 | 0.846 | 0.917 | 71.959 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 254 | ALA | 0 | -0.043 | -0.014 | 75.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 255 | ASP | -1 | -0.842 | -0.907 | 76.768 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 256 | GLY | 0 | 0.105 | 0.043 | 74.423 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 257 | LYS | 1 | 0.857 | 0.918 | 73.477 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 258 | ILE | 0 | -0.030 | -0.002 | 73.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 259 | LEU | 0 | -0.020 | -0.012 | 69.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 260 | GLY | 0 | 0.021 | 0.009 | 69.375 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 261 | GLU | -1 | -0.803 | -0.872 | 68.446 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 262 | VAL | 0 | -0.033 | -0.011 | 67.516 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 263 | ILE | 0 | -0.001 | -0.006 | 63.932 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 264 | ARG | 1 | 0.761 | 0.852 | 63.800 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 265 | VAL | 0 | -0.009 | -0.011 | 63.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 266 | GLY | 0 | -0.003 | 0.014 | 63.265 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 267 | TYR | 0 | -0.033 | -0.062 | 58.749 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 268 | GLU | -1 | -0.816 | -0.887 | 59.113 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 269 | HIS | 1 | 0.746 | 0.845 | 57.371 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 270 | GLU | -1 | -0.828 | -0.897 | 54.324 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 271 | LEU | 0 | -0.086 | -0.027 | 54.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 272 | ASP | -1 | -0.778 | -0.884 | 49.420 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 273 | SER | 0 | 0.014 | 0.011 | 49.950 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 274 | ASN | 0 | -0.044 | -0.029 | 48.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 275 | LYS | 1 | 0.822 | 0.900 | 44.708 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 276 | SER | 0 | 0.003 | -0.017 | 44.127 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 277 | MET | 0 | 0.000 | 0.002 | 43.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 278 | GLN | 0 | -0.011 | 0.002 | 39.735 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 279 | ILE | 0 | -0.042 | -0.028 | 39.209 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 280 | LEU | 0 | -0.006 | 0.015 | 38.948 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 281 | ASN | 0 | 0.027 | 0.010 | 38.726 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 282 | ASN | 0 | -0.045 | -0.011 | 36.155 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 283 | ILE | 0 | -0.036 | -0.006 | 34.548 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 284 | GLU | -1 | -0.854 | -0.949 | 34.054 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 285 | THR | 0 | -0.104 | -0.073 | 34.562 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 286 | PRO | 0 | -0.013 | 0.003 | 29.651 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 287 | LEU | 0 | 0.064 | 0.040 | 29.886 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 288 | LYS | 1 | 0.937 | 0.995 | 31.204 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 289 | THR | 0 | -0.104 | -0.054 | 26.130 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |