![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: RY148
Calculation Name: 1NFI-E-Xray372
Preferred Name: NF-kappaB inhibitor alpha
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1NFI
Chain ID: E
ChEMBL ID: CHEMBL2898
UniProt ID: P25963
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 212 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2299448.243665 |
---|---|
FMO2-HF: Nuclear repulsion | 2217477.504847 |
FMO2-HF: Total energy | -81970.738819 |
FMO2-MP2: Total energy | -82207.71324 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F039257/ligand_interaction/ligand_F039257.png)
Ligand Interaction
![ligand interaction](./Kdata/F039257/ligand_interaction/ligand_interaction_F039257.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(E:70:LEU)
Summations of interaction energy for
fragment #1(E:70:LEU)
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. |
-17.332 | -12.776 | 16.402 | -7.613 | -13.344 | -0.069 |
Interaction energy analysis for fragmet #1(E:70:LEU)
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 | E | 72 | GLU | -1 | -0.956 | -0.969 | 3.887 | 0.254 | 1.743 | -0.014 | -0.709 | -0.766 | 0.000 |
4 | E | 73 | ASP | -1 | -0.878 | -0.925 | 6.342 | 1.441 | 1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | E | 74 | GLY | 0 | 0.004 | -0.003 | 2.837 | -1.051 | -0.887 | 1.309 | -0.608 | -0.866 | 0.006 |
6 | E | 75 | ASP | -1 | -0.813 | -0.917 | 2.712 | -6.583 | -5.643 | 2.280 | -0.974 | -2.246 | -0.014 |
7 | E | 76 | SER | 0 | -0.039 | -0.039 | 1.987 | -8.425 | -8.754 | 10.014 | -5.077 | -4.607 | -0.044 |
8 | E | 77 | PHE | 0 | 0.037 | -0.004 | 3.023 | 1.244 | 0.591 | 0.021 | 1.223 | -0.590 | -0.001 |
9 | E | 78 | LEU | 0 | 0.025 | 0.017 | 5.131 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | E | 79 | HIS | 0 | 0.004 | 0.034 | 5.829 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | E | 80 | LEU | 0 | 0.046 | 0.016 | 5.460 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | E | 81 | ALA | 0 | -0.007 | 0.011 | 8.398 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | E | 82 | ILE | 0 | -0.012 | -0.005 | 10.749 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | E | 83 | ILE | 0 | -0.006 | -0.008 | 8.438 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | E | 84 | HIS | 0 | -0.091 | -0.049 | 10.835 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | E | 85 | GLU | -1 | -0.882 | -0.933 | 14.781 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | E | 86 | GLU | -1 | -0.888 | -0.930 | 14.014 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | E | 87 | LYS | 1 | 0.821 | 0.918 | 14.907 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | E | 88 | ALA | 0 | -0.020 | -0.009 | 16.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | E | 89 | LEU | 0 | 0.023 | 0.013 | 11.657 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | E | 90 | THR | 0 | 0.012 | -0.012 | 11.928 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | E | 91 | MET | 0 | -0.014 | -0.008 | 12.983 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | E | 92 | GLU | -1 | -0.811 | -0.870 | 14.658 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | E | 93 | VAL | 0 | -0.001 | -0.009 | 8.194 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | E | 94 | ILE | 0 | 0.001 | -0.004 | 11.228 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | E | 95 | ARG | 1 | 0.808 | 0.897 | 12.807 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | E | 96 | GLN | 0 | -0.115 | -0.072 | 11.906 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | E | 97 | VAL | 0 | -0.026 | 0.005 | 8.333 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | E | 98 | LYS | 1 | 0.946 | 0.953 | 11.270 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | E | 99 | GLY | 0 | 0.014 | 0.018 | 14.355 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | E | 100 | ASP | -1 | -0.866 | -0.928 | 8.605 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | E | 101 | LEU | 0 | 0.021 | -0.001 | 10.383 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | E | 102 | ALA | 0 | -0.059 | -0.018 | 8.138 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | E | 103 | PHE | 0 | -0.016 | -0.020 | 2.520 | -0.989 | -0.483 | 0.883 | -0.291 | -1.098 | -0.001 |
35 | E | 104 | LEU | 0 | -0.013 | -0.009 | 6.330 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | E | 105 | ASN | 0 | 0.002 | -0.001 | 9.454 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | E | 106 | PHE | 0 | -0.011 | 0.008 | 2.736 | -3.128 | -0.689 | 1.909 | -1.177 | -3.171 | -0.015 |
38 | E | 107 | GLN | 0 | -0.034 | -0.045 | 6.695 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | E | 108 | ASN | 0 | -0.013 | -0.005 | 5.150 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | E | 109 | ASN | 0 | 0.012 | -0.002 | 6.191 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | E | 110 | LEU | 0 | -0.053 | -0.011 | 8.367 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | E | 111 | GLN | 0 | -0.032 | -0.030 | 9.814 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | E | 112 | GLN | 0 | 0.019 | 0.027 | 9.794 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | E | 113 | THR | 0 | 0.062 | 0.002 | 8.941 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | E | 114 | PRO | 0 | 0.006 | -0.002 | 8.311 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | E | 115 | LEU | 0 | 0.048 | 0.018 | 10.920 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | E | 116 | HIS | 0 | -0.008 | 0.016 | 12.993 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | E | 117 | LEU | 0 | 0.024 | 0.024 | 8.724 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | E | 118 | ALA | 0 | -0.001 | 0.025 | 13.276 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | E | 119 | VAL | 0 | -0.023 | -0.002 | 16.040 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | E | 120 | ILE | 0 | -0.057 | -0.023 | 14.188 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | E | 121 | THR | 0 | -0.031 | -0.026 | 14.991 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | E | 122 | ASN | 0 | -0.031 | -0.043 | 17.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | E | 123 | GLN | 0 | 0.006 | -0.014 | 15.905 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | E | 124 | PRO | 0 | 0.015 | -0.003 | 19.353 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | E | 125 | GLU | -1 | -0.790 | -0.910 | 20.140 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | E | 126 | ILE | 0 | 0.011 | 0.002 | 14.534 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | E | 127 | ALA | 0 | 0.002 | 0.000 | 16.664 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | E | 128 | GLU | -1 | -0.962 | -0.983 | 18.222 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | E | 129 | ALA | 0 | -0.011 | -0.002 | 17.136 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | E | 130 | LEU | 0 | -0.029 | -0.017 | 11.906 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | E | 131 | LEU | 0 | 0.009 | -0.008 | 15.751 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | E | 132 | GLY | 0 | -0.047 | -0.015 | 18.712 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | E | 133 | ALA | 0 | -0.061 | -0.034 | 14.849 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | E | 134 | GLY | 0 | -0.012 | -0.005 | 15.929 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | E | 135 | CYS | 0 | -0.058 | -0.017 | 13.591 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | E | 136 | ASP | -1 | -0.894 | -0.954 | 14.741 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | E | 137 | PRO | 0 | -0.016 | -0.018 | 16.479 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | E | 138 | GLU | -1 | -0.850 | -0.928 | 19.130 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | E | 139 | LEU | 0 | -0.018 | 0.013 | 12.766 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | E | 140 | ARG | 1 | 0.776 | 0.854 | 15.718 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | E | 141 | ASP | -1 | -0.691 | -0.845 | 14.143 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | E | 142 | PHE | 0 | 0.000 | -0.015 | 14.026 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | E | 143 | ARG | 1 | 0.726 | 0.849 | 15.706 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | E | 144 | GLY | 0 | 0.009 | -0.004 | 18.340 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | E | 145 | ASN | 0 | 0.006 | 0.006 | 19.096 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | E | 146 | THR | 0 | 0.065 | 0.018 | 18.198 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | E | 147 | PRO | 0 | 0.038 | 0.006 | 16.403 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | E | 148 | LEU | 0 | 0.054 | 0.034 | 19.058 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | E | 149 | HIS | 0 | 0.003 | 0.019 | 21.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | E | 150 | LEU | 0 | 0.004 | 0.005 | 16.698 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | E | 151 | ALA | 0 | 0.015 | 0.014 | 21.246 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | E | 152 | CYS | 0 | -0.102 | -0.052 | 23.497 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | E | 153 | GLU | -1 | -0.852 | -0.894 | 21.804 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | E | 154 | GLN | 0 | -0.017 | -0.022 | 19.813 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | E | 155 | GLY | 0 | 0.005 | 0.014 | 24.609 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | E | 156 | CYM | -1 | -0.815 | -0.766 | 24.159 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | E | 157 | LEU | 0 | 0.012 | -0.013 | 26.127 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | E | 158 | ALA | 0 | -0.008 | 0.001 | 26.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | E | 159 | SER | 0 | 0.026 | -0.095 | 22.426 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | E | 160 | VAL | 0 | -0.036 | -0.021 | 24.266 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | E | 161 | GLY | 0 | 0.017 | 0.034 | 26.679 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | E | 162 | VAL | 0 | 0.030 | 0.027 | 21.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | E | 163 | LEU | 0 | -0.035 | -0.017 | 19.830 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | E | 164 | THR | 0 | -0.069 | -0.057 | 23.932 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | E | 165 | GLN | 0 | -0.019 | -0.012 | 27.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | E | 166 | SER | 0 | 0.007 | 0.003 | 23.807 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | E | 167 | CYS | 0 | -0.020 | -0.002 | 22.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | E | 168 | THR | 0 | 0.024 | -0.003 | 24.926 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | E | 169 | THR | 0 | -0.087 | -0.032 | 25.537 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | E | 170 | PRO | 0 | 0.038 | -0.002 | 28.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | E | 171 | HIS | 1 | 0.869 | 0.912 | 22.605 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | E | 172 | LEU | 0 | 0.059 | 0.047 | 26.134 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | E | 173 | HIS | 0 | 0.013 | -0.006 | 27.893 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | E | 174 | SER | 0 | -0.023 | -0.008 | 25.979 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | E | 175 | ILE | 0 | 0.031 | 0.015 | 23.098 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | E | 176 | LEU | 0 | -0.021 | -0.011 | 25.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | E | 177 | LYS | 1 | 0.886 | 0.951 | 29.237 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | E | 178 | ALA | 0 | -0.018 | 0.007 | 25.044 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | E | 179 | THR | 0 | 0.001 | 0.010 | 26.904 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | E | 180 | ASN | 0 | 0.019 | 0.011 | 22.594 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | E | 181 | TYR | 0 | 0.003 | -0.009 | 17.612 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | E | 182 | ASN | 0 | -0.040 | -0.004 | 23.244 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | E | 183 | GLY | 0 | -0.023 | -0.003 | 26.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | E | 184 | HIS | 0 | -0.037 | -0.039 | 27.199 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | E | 185 | THR | 0 | 0.046 | 0.013 | 26.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | E | 186 | CYS | 0 | 0.013 | 0.012 | 26.298 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | E | 187 | LEU | 0 | 0.047 | 0.027 | 27.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | E | 188 | HIS | 0 | -0.003 | 0.013 | 30.488 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | E | 189 | LEU | 0 | 0.013 | 0.006 | 24.685 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | E | 190 | ALA | 0 | 0.020 | 0.017 | 28.858 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | E | 191 | SER | 0 | -0.063 | -0.048 | 30.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | E | 192 | ILE | 0 | -0.047 | -0.024 | 30.025 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | E | 193 | HIS | 0 | -0.031 | 0.002 | 27.467 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | E | 194 | GLY | 0 | 0.008 | -0.005 | 32.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | E | 195 | TYR | 0 | -0.022 | 0.006 | 27.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | E | 196 | LEU | 0 | 0.013 | -0.007 | 33.571 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | E | 197 | GLY | 0 | 0.014 | 0.006 | 35.973 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | E | 198 | ILE | 0 | 0.019 | 0.012 | 28.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | E | 199 | VAL | 0 | -0.017 | -0.007 | 32.832 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | E | 200 | GLU | -1 | -0.785 | -0.883 | 34.834 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | E | 201 | LEU | 0 | -0.009 | 0.012 | 31.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | E | 202 | LEU | 0 | 0.046 | 0.012 | 29.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | E | 203 | VAL | 0 | -0.006 | 0.002 | 33.067 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | E | 204 | SER | 0 | -0.106 | -0.056 | 36.123 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | E | 205 | LEU | 0 | -0.002 | -0.005 | 30.823 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | E | 206 | GLY | 0 | -0.032 | -0.005 | 33.683 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | E | 207 | ALA | 0 | -0.050 | -0.021 | 32.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | E | 208 | ASP | -1 | -0.830 | -0.914 | 34.397 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | E | 209 | VAL | 0 | 0.043 | 0.014 | 36.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | E | 210 | ASN | 0 | -0.102 | -0.062 | 38.800 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | E | 211 | ALA | 0 | 0.012 | 0.010 | 34.598 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | E | 212 | GLN | 0 | -0.083 | -0.048 | 36.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | E | 213 | GLU | -1 | -0.753 | -0.883 | 32.924 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | E | 214 | PRO | 0 | 0.004 | 0.001 | 30.343 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | E | 215 | CYS | 0 | -0.026 | 0.008 | 32.188 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | E | 216 | ASN | 0 | -0.064 | -0.043 | 34.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | E | 217 | GLY | 0 | 0.095 | 0.055 | 37.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | E | 218 | ARG | 1 | 0.756 | 0.865 | 37.011 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | E | 219 | THR | 0 | 0.038 | 0.004 | 37.099 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | E | 220 | ALA | 0 | 0.064 | 0.021 | 36.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | E | 221 | LEU | 0 | 0.044 | 0.019 | 37.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | E | 222 | HIS | 0 | -0.019 | 0.008 | 40.038 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | E | 223 | LEU | 0 | 0.015 | 0.008 | 34.040 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | E | 224 | ALA | 0 | 0.022 | 0.017 | 38.132 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | E | 225 | VAL | 0 | -0.005 | 0.004 | 39.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | E | 226 | ASP | -1 | -0.832 | -0.863 | 38.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | E | 227 | LEU | 0 | -0.009 | 0.001 | 34.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | E | 228 | GLN | 0 | -0.063 | -0.045 | 39.076 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | E | 229 | ASN | 0 | 0.050 | 0.029 | 37.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | E | 230 | PRO | 0 | 0.019 | 0.007 | 41.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | E | 231 | ASP | -1 | -0.860 | -0.923 | 42.223 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | E | 232 | LEU | 0 | 0.025 | 0.017 | 37.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | E | 233 | VAL | 0 | -0.001 | -0.005 | 40.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | E | 234 | SER | 0 | -0.045 | -0.036 | 43.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | E | 235 | LEU | 0 | -0.024 | 0.000 | 38.635 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | E | 236 | LEU | 0 | 0.031 | 0.005 | 38.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | E | 237 | LEU | 0 | -0.013 | -0.003 | 42.380 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | E | 238 | LYS | 1 | 0.765 | 0.871 | 43.008 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | E | 239 | CYS | 0 | -0.075 | -0.038 | 41.418 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | E | 240 | GLY | 0 | -0.009 | 0.003 | 43.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | E | 241 | ALA | 0 | -0.044 | -0.024 | 42.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | E | 242 | ASP | -1 | -0.799 | -0.897 | 44.202 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | E | 243 | VAL | 0 | -0.009 | -0.012 | 45.783 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | E | 244 | ASN | 0 | -0.016 | -0.004 | 47.762 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | E | 245 | ARG | 1 | 0.869 | 0.946 | 41.931 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | E | 246 | VAL | 0 | -0.022 | -0.019 | 45.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | E | 247 | THR | 0 | 0.017 | 0.008 | 41.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | E | 248 | TYR | 0 | -0.055 | -0.052 | 36.205 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | E | 249 | GLN | 0 | -0.047 | -0.013 | 42.855 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | E | 250 | GLY | 0 | -0.006 | 0.009 | 45.564 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | E | 251 | TYR | 0 | -0.032 | -0.010 | 45.798 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | E | 252 | SER | 0 | 0.089 | 0.036 | 45.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | E | 253 | PRO | 0 | 0.004 | -0.013 | 44.046 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | E | 254 | TYR | 0 | 0.049 | 0.032 | 45.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | E | 255 | GLN | 0 | 0.006 | 0.018 | 48.957 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | E | 256 | LEU | 0 | -0.014 | -0.005 | 42.403 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | E | 257 | THR | 0 | -0.051 | -0.039 | 46.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | E | 258 | TRP | 0 | -0.053 | -0.033 | 48.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | E | 259 | GLY | 0 | 0.013 | 0.010 | 49.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | E | 260 | ARG | 1 | 0.782 | 0.872 | 41.367 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | E | 261 | PRO | 0 | 0.013 | 0.010 | 46.470 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | E | 262 | SER | 0 | 0.003 | 0.006 | 46.846 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | E | 263 | THR | 0 | 0.052 | 0.010 | 48.930 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | E | 264 | ARG | 1 | 0.951 | 0.987 | 48.110 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | E | 265 | ILE | 0 | 0.040 | 0.025 | 44.549 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | E | 266 | GLN | 0 | -0.011 | -0.011 | 48.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | E | 267 | GLN | 0 | -0.046 | -0.037 | 51.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | E | 268 | GLN | 0 | -0.075 | -0.053 | 46.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | E | 269 | LEU | 0 | 0.033 | 0.024 | 46.525 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | E | 270 | GLY | 0 | -0.003 | 0.021 | 50.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | E | 271 | GLN | 0 | -0.109 | -0.068 | 52.035 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | E | 272 | LEU | 0 | -0.033 | -0.007 | 50.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | E | 273 | THR | 0 | 0.012 | -0.006 | 53.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | E | 274 | LEU | 0 | 0.039 | 0.010 | 55.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | E | 275 | GLU | -1 | -0.936 | -0.968 | 55.095 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | E | 276 | ASN | 0 | -0.032 | -0.020 | 51.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | E | 277 | LEU | 0 | 0.012 | 0.039 | 52.134 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | E | 278 | GLN | 0 | 0.013 | -0.003 | 53.763 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | E | 279 | MET | 0 | 0.018 | 0.029 | 49.365 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | E | 280 | LEU | 0 | 0.009 | 0.000 | 53.064 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | E | 281 | PRO | 0 | -0.018 | -0.001 | 55.597 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |