FMODB ID: 5JZ5Z
Calculation Name: 2DX1-A-Xray372
Preferred Name: APC/Asef
Target Type: PROTEIN COMPLEX
Ligand Name:
ligand 3-letter code:
PDB ID: 2DX1
Chain ID: A
ChEMBL ID: CHEMBL4296093
UniProt ID: Q9NR80
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 391 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6885695.399392 |
---|---|
FMO2-HF: Nuclear repulsion | 6722410.345509 |
FMO2-HF: Total energy | -163285.053883 |
FMO2-MP2: Total energy | -163756.621225 |
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:114:LEU)
Summations of interaction energy for
fragment #1(A:114: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. |
-6.359 | -2.159 | 0.664 | -1.811 | -3.053 | -0.001 |
Interaction energy analysis for fragmet #1(A:114: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 | A | 116 | ILE | 0 | 0.003 | 0.002 | 2.819 | -2.846 | -0.101 | 0.520 | -1.230 | -2.035 | 0.003 |
4 | A | 117 | ASN | 0 | -0.011 | -0.015 | 3.092 | -2.512 | -1.057 | 0.144 | -0.581 | -1.018 | -0.004 |
5 | A | 118 | GLU | -1 | -0.931 | -0.939 | 5.532 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 119 | LEU | 0 | 0.044 | 0.034 | 7.547 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 120 | ILE | 0 | 0.006 | -0.008 | 8.085 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 121 | SER | 0 | -0.104 | -0.058 | 10.295 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 122 | ASP | -1 | -0.916 | -0.954 | 12.194 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 123 | GLY | 0 | -0.048 | -0.020 | 13.737 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 124 | SER | 0 | -0.069 | -0.034 | 11.955 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 125 | VAL | 0 | -0.006 | -0.007 | 12.914 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 126 | VAL | 0 | 0.001 | 0.015 | 8.604 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 127 | CYS | 0 | -0.037 | -0.020 | 11.996 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 128 | ALA | 0 | 0.018 | 0.003 | 11.528 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 129 | GLU | -1 | -0.836 | -0.899 | 13.339 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 130 | ALA | 0 | 0.031 | 0.031 | 15.187 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 131 | LEU | 0 | -0.048 | -0.021 | 13.568 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 132 | TRP | 0 | -0.059 | -0.057 | 16.323 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 133 | ASP | -1 | -0.801 | -0.903 | 19.629 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 134 | HIS | 0 | -0.100 | -0.044 | 18.884 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 135 | VAL | 0 | 0.015 | 0.012 | 20.999 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 136 | THR | 0 | 0.000 | -0.043 | 22.251 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 137 | MET | 0 | -0.017 | -0.011 | 24.859 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 138 | ASP | -1 | -0.824 | -0.906 | 23.758 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 139 | ASP | -1 | -0.876 | -0.923 | 24.992 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 140 | GLN | 0 | -0.065 | -0.049 | 22.445 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 141 | GLU | -1 | -0.847 | -0.892 | 19.985 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 142 | LEU | 0 | -0.051 | -0.011 | 17.128 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 143 | GLY | 0 | 0.013 | 0.011 | 19.907 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 144 | PHE | 0 | -0.063 | -0.039 | 16.372 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 145 | LYS | 1 | 0.867 | 0.914 | 22.265 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 146 | ALA | 0 | 0.006 | -0.008 | 20.780 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 147 | GLY | 0 | -0.052 | -0.032 | 20.232 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 148 | ASP | -1 | -0.825 | -0.884 | 20.940 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 149 | VAL | 0 | -0.037 | -0.028 | 17.848 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 150 | ILE | 0 | -0.024 | -0.009 | 14.724 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 151 | GLU | -1 | -0.832 | -0.889 | 14.759 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 152 | VAL | 0 | -0.036 | -0.027 | 8.982 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 153 | MET | 0 | -0.049 | -0.034 | 11.944 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 154 | ASP | -1 | -0.809 | -0.882 | 10.687 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 155 | ALA | 0 | 0.008 | -0.006 | 5.635 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 156 | THR | 0 | -0.046 | -0.036 | 6.475 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 157 | ASN | 0 | -0.062 | -0.023 | 8.103 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 158 | ARG | 1 | 0.859 | 0.895 | 6.507 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 159 | GLU | -1 | -0.812 | -0.869 | 7.585 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 160 | TRP | 0 | 0.046 | 0.032 | 10.289 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 161 | TRP | 0 | 0.041 | 0.039 | 5.307 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 162 | TRP | 0 | 0.000 | 0.004 | 11.392 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 163 | GLY | 0 | 0.027 | -0.002 | 13.077 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 164 | ARG | 1 | 0.784 | 0.873 | 15.316 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 165 | VAL | 0 | 0.015 | 0.009 | 18.321 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 166 | ALA | 0 | -0.020 | -0.019 | 21.183 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 167 | ASP | -1 | -0.862 | -0.919 | 24.735 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 168 | GLY | 0 | -0.019 | -0.011 | 24.004 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 169 | GLU | -1 | -0.832 | -0.912 | 19.137 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 170 | GLY | 0 | 0.041 | 0.030 | 18.601 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 171 | TRP | 0 | -0.010 | -0.008 | 13.600 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 172 | PHE | 0 | -0.020 | -0.017 | 11.798 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 173 | PRO | 0 | 0.020 | 0.021 | 13.297 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 174 | ALA | 0 | 0.038 | 0.015 | 8.395 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 175 | SER | 0 | -0.074 | -0.067 | 10.501 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 176 | PHE | 0 | 0.031 | 0.005 | 11.604 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 177 | VAL | 0 | -0.020 | -0.007 | 11.035 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 178 | ARG | 1 | 0.758 | 0.868 | 11.026 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 179 | LEU | 0 | 0.023 | 0.010 | 6.305 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 180 | ARG | 1 | 0.783 | 0.879 | 10.231 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 181 | VAL | 0 | -0.024 | -0.014 | 10.632 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 182 | ASN | 0 | -0.081 | -0.056 | 11.692 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 183 | GLN | 0 | -0.033 | -0.022 | 10.378 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 184 | ASP | -1 | -0.932 | -0.952 | 13.830 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 206 | ALA | 0 | 0.055 | 0.016 | 26.861 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 207 | GLN | 0 | -0.030 | -0.024 | 26.075 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 208 | SER | 0 | 0.040 | 0.007 | 24.192 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 209 | SER | 0 | 0.015 | 0.007 | 22.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 210 | LYS | 1 | 0.852 | 0.937 | 21.381 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 211 | ASP | -1 | -0.756 | -0.876 | 22.388 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 212 | GLN | 0 | 0.008 | 0.008 | 17.741 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 213 | MET | 0 | 0.020 | 0.018 | 17.497 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 214 | ARG | 1 | 0.775 | 0.849 | 17.653 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 215 | THR | 0 | -0.026 | -0.016 | 17.595 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 216 | ASN | 0 | 0.008 | 0.007 | 13.571 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 217 | VAL | 0 | -0.019 | -0.007 | 14.261 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 218 | ILE | 0 | -0.005 | 0.000 | 15.965 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 219 | ASN | 0 | -0.029 | -0.025 | 13.916 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 220 | GLU | -1 | -0.726 | -0.832 | 10.607 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 221 | ILE | 0 | -0.006 | -0.004 | 12.848 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 222 | LEU | 0 | 0.029 | 0.011 | 15.844 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 223 | SER | 0 | -0.041 | -0.015 | 10.998 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 224 | THR | 0 | -0.028 | -0.027 | 11.192 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 225 | GLU | -1 | -0.743 | -0.832 | 13.221 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 226 | ARG | 1 | 0.865 | 0.912 | 14.934 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 227 | ASP | -1 | -0.830 | -0.901 | 10.570 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 228 | TYR | 0 | 0.022 | 0.003 | 12.955 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 229 | ILE | 0 | -0.009 | -0.010 | 15.302 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 230 | LYS | 1 | 0.820 | 0.907 | 11.787 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 231 | HIS | 0 | 0.074 | 0.036 | 10.637 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 232 | LEU | 0 | 0.023 | 0.014 | 15.874 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 233 | ARG | 1 | 0.853 | 0.911 | 16.704 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 234 | ASP | -1 | -0.784 | -0.866 | 16.402 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 235 | ILE | 0 | 0.015 | 0.012 | 17.872 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 236 | CYS | 0 | -0.034 | -0.011 | 20.743 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 237 | GLU | -1 | -0.850 | -0.906 | 22.996 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 238 | GLY | 0 | 0.028 | 0.020 | 21.851 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 239 | TYR | 0 | -0.002 | 0.001 | 17.859 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 240 | VAL | 0 | 0.005 | 0.010 | 23.806 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 241 | ARG | 1 | 0.817 | 0.903 | 26.604 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 242 | GLN | 0 | 0.013 | 0.011 | 26.201 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 243 | CYS | 0 | -0.058 | -0.020 | 26.805 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 244 | ARG | 1 | 0.804 | 0.872 | 29.734 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 245 | LYS | 1 | 0.913 | 0.956 | 31.976 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 246 | ARG | 1 | 0.802 | 0.864 | 31.962 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 247 | ALA | 0 | 0.110 | 0.050 | 34.268 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 248 | ASP | -1 | -0.840 | -0.871 | 36.364 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 249 | MET | 0 | -0.143 | -0.068 | 31.117 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 250 | PHE | 0 | 0.058 | 0.042 | 28.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 251 | SER | 0 | 0.050 | 0.039 | 33.793 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 252 | GLU | -1 | -0.763 | -0.899 | 34.607 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 253 | GLU | -1 | -0.871 | -0.921 | 34.690 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 254 | GLN | 0 | 0.035 | 0.020 | 31.984 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 255 | LEU | 0 | -0.036 | -0.016 | 30.271 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 256 | ARG | 1 | 0.850 | 0.910 | 29.705 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 257 | THR | 0 | -0.013 | -0.025 | 30.183 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 258 | ILE | 0 | -0.033 | -0.020 | 25.366 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 259 | PHE | 0 | 0.003 | -0.012 | 23.439 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 260 | GLY | 0 | 0.038 | 0.023 | 26.289 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 261 | ASN | 0 | -0.043 | -0.033 | 27.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 262 | ILE | 0 | 0.023 | 0.012 | 21.389 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 263 | GLU | -1 | -0.824 | -0.899 | 25.038 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 264 | ASP | -1 | -0.818 | -0.900 | 27.313 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 265 | ILE | 0 | -0.012 | 0.008 | 22.779 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 266 | TYR | 0 | -0.032 | -0.052 | 22.099 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 267 | ARG | 1 | 0.786 | 0.888 | 24.401 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 268 | CYS | 0 | -0.016 | -0.022 | 27.189 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 269 | GLN | 0 | -0.015 | -0.016 | 20.433 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 270 | LYS | 1 | 0.867 | 0.938 | 23.331 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 271 | ALA | 0 | -0.016 | 0.010 | 24.595 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 272 | PHE | 0 | 0.037 | 0.013 | 21.229 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 273 | VAL | 0 | 0.009 | -0.003 | 19.796 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 274 | LYS | 1 | 0.852 | 0.930 | 22.497 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 275 | ALA | 0 | 0.031 | 0.010 | 25.315 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 276 | LEU | 0 | 0.032 | 0.003 | 20.653 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 277 | GLU | -1 | -0.871 | -0.919 | 21.118 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 278 | GLN | 0 | -0.057 | -0.030 | 23.797 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 279 | ARG | 1 | 0.855 | 0.937 | 25.571 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 280 | PHE | 0 | -0.002 | -0.005 | 19.399 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 281 | ASN | 0 | 0.002 | -0.004 | 23.983 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 282 | ARG | 1 | 0.884 | 0.916 | 22.729 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 283 | GLU | -1 | -0.834 | -0.903 | 23.179 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 284 | ARG | 1 | 0.905 | 0.960 | 24.793 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 285 | PRO | 0 | 0.062 | 0.051 | 20.210 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 286 | HIS | 0 | 0.004 | 0.009 | 22.437 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 287 | LEU | 0 | -0.025 | -0.015 | 23.492 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 288 | SER | 0 | -0.029 | -0.021 | 23.247 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 289 | GLU | -1 | -0.894 | -0.926 | 25.470 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 290 | LEU | 0 | 0.021 | 0.000 | 20.728 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 291 | GLY | 0 | 0.018 | -0.004 | 25.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 292 | ALA | 0 | 0.033 | 0.016 | 26.914 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 293 | CYS | 0 | -0.002 | 0.012 | 25.848 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 294 | PHE | 0 | -0.007 | -0.006 | 20.689 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 295 | LEU | 0 | -0.033 | -0.010 | 26.851 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 296 | GLU | -1 | -0.887 | -0.940 | 30.404 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 297 | HIS | 0 | -0.016 | -0.006 | 27.713 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 298 | GLN | 0 | -0.011 | -0.003 | 29.175 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 299 | ALA | 0 | -0.006 | -0.012 | 30.520 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 300 | ASP | -1 | -0.816 | -0.904 | 28.455 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 301 | PHE | 0 | 0.014 | -0.010 | 23.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 302 | GLN | 0 | -0.010 | 0.002 | 27.382 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 303 | ILE | 0 | 0.028 | 0.017 | 27.895 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 304 | TYR | 0 | 0.049 | 0.023 | 20.513 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 305 | SER | 0 | -0.012 | -0.007 | 26.361 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 306 | GLU | -1 | -0.902 | -0.926 | 28.949 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 307 | TYR | 0 | -0.007 | -0.017 | 21.217 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 308 | CYS | 0 | -0.033 | -0.026 | 24.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 309 | ASN | 0 | -0.060 | -0.038 | 25.977 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 310 | ASN | 0 | 0.006 | 0.012 | 28.092 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 311 | HIS | 0 | 0.044 | 0.022 | 20.622 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 312 | PRO | 0 | 0.014 | 0.003 | 25.383 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 313 | ASN | 0 | 0.004 | -0.003 | 27.290 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 314 | ALA | 0 | 0.014 | 0.029 | 25.077 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 315 | CYS | 0 | -0.035 | -0.022 | 23.259 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 316 | VAL | 0 | 0.007 | 0.012 | 25.090 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 317 | GLU | -1 | -0.736 | -0.837 | 28.597 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 318 | LEU | 0 | 0.012 | 0.002 | 22.044 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 319 | SER | 0 | 0.037 | 0.034 | 25.649 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 320 | ARG | 1 | 0.811 | 0.888 | 26.459 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 321 | LEU | 0 | -0.003 | -0.013 | 27.439 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 322 | THR | 0 | -0.014 | -0.024 | 23.444 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 323 | LYS | 1 | 0.824 | 0.908 | 26.252 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 324 | LEU | 0 | -0.032 | -0.008 | 29.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 325 | SER | 0 | 0.042 | 0.014 | 29.233 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 326 | LYS | 1 | 0.936 | 0.978 | 29.279 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 327 | TYR | 0 | -0.028 | -0.040 | 27.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 328 | VAL | 0 | 0.005 | 0.023 | 24.029 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 329 | TYR | 0 | 0.012 | -0.009 | 24.716 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 330 | PHE | 0 | 0.010 | 0.009 | 26.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 331 | PHE | 0 | 0.059 | -0.002 | 22.393 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 332 | GLU | -1 | -0.868 | -0.924 | 20.134 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 333 | ALA | 0 | 0.007 | 0.001 | 22.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 334 | CYS | 0 | -0.060 | -0.027 | 22.738 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 335 | ARG | 1 | 0.896 | 0.930 | 16.517 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 336 | LEU | 0 | -0.043 | -0.019 | 19.728 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 337 | LEU | 0 | -0.048 | -0.016 | 21.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 338 | GLN | 0 | -0.037 | -0.025 | 19.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 339 | LYS | 1 | 0.895 | 0.957 | 15.106 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 340 | MET | 0 | -0.048 | 0.000 | 15.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 341 | ILE | 0 | -0.017 | -0.008 | 9.819 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 342 | ASP | -1 | -0.931 | -0.964 | 10.207 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 343 | ILE | 0 | -0.023 | -0.006 | 9.623 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 344 | SER | 0 | -0.011 | -0.030 | 12.572 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 345 | LEU | 0 | 0.003 | -0.002 | 15.978 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 346 | ASP | -1 | -0.771 | -0.882 | 18.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 347 | GLY | 0 | -0.012 | 0.004 | 14.266 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 348 | PHE | 0 | -0.009 | -0.018 | 14.380 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 349 | LEU | 0 | 0.017 | 0.018 | 15.856 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 350 | LEU | 0 | 0.035 | 0.032 | 16.054 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 351 | THR | 0 | -0.011 | -0.005 | 13.085 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 352 | PRO | 0 | -0.039 | -0.015 | 15.685 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 353 | VAL | 0 | 0.039 | 0.007 | 19.196 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 354 | GLN | 0 | -0.024 | -0.002 | 11.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 355 | LYS | 1 | 0.795 | 0.896 | 15.669 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 356 | ILE | 0 | -0.026 | -0.020 | 17.043 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 357 | CYS | 0 | -0.024 | -0.013 | 18.908 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 358 | LYS | 1 | 0.875 | 0.952 | 10.492 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 359 | TYR | 0 | -0.012 | -0.034 | 16.961 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 360 | PRO | 0 | -0.007 | -0.007 | 19.444 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 361 | LEU | 0 | 0.046 | 0.025 | 16.035 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 362 | GLN | 0 | -0.049 | -0.030 | 14.033 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 363 | LEU | 0 | 0.012 | 0.003 | 17.505 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 364 | ALA | 0 | 0.010 | 0.013 | 20.402 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 365 | GLU | -1 | -0.727 | -0.852 | 14.863 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 366 | LEU | 0 | 0.040 | 0.017 | 19.172 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 367 | LEU | 0 | 0.003 | 0.026 | 20.828 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 368 | LYS | 1 | 0.926 | 0.983 | 19.951 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 369 | TYR | 0 | -0.033 | -0.029 | 17.832 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 370 | THR | 0 | -0.034 | -0.010 | 22.572 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 371 | HIS | 0 | -0.002 | -0.010 | 25.510 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 372 | PRO | 0 | 0.033 | 0.007 | 28.936 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 373 | GLN | 0 | -0.020 | -0.011 | 31.931 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 374 | HIS | 0 | -0.041 | -0.018 | 26.770 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 375 | ARG | 1 | 0.895 | 0.925 | 31.254 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 376 | ASP | -1 | -0.718 | -0.842 | 25.763 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 377 | PHE | 0 | -0.027 | -0.003 | 28.614 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 378 | LYS | 1 | 0.866 | 0.901 | 29.530 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 379 | ASP | -1 | -0.808 | -0.901 | 30.194 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 380 | VAL | 0 | -0.019 | -0.017 | 24.390 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 381 | GLU | -1 | -0.881 | -0.913 | 26.925 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 382 | ALA | 0 | 0.011 | 0.005 | 29.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 383 | ALA | 0 | 0.017 | 0.006 | 26.247 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 384 | LEU | 0 | -0.039 | -0.015 | 23.372 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 385 | HIS | 0 | -0.043 | -0.020 | 26.098 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 386 | ALA | 0 | 0.028 | 0.018 | 29.083 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 387 | MET | 0 | 0.006 | 0.001 | 23.217 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 388 | LYS | 1 | 0.934 | 0.976 | 24.932 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 389 | ASN | 0 | -0.049 | -0.020 | 26.222 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 390 | VAL | 0 | 0.033 | 0.021 | 26.065 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 391 | ALA | 0 | 0.032 | 0.016 | 22.930 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 392 | GLN | 0 | -0.026 | -0.022 | 24.712 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 393 | LEU | 0 | -0.014 | 0.000 | 27.122 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 394 | ILE | 0 | -0.013 | -0.005 | 23.548 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 395 | ASN | 0 | 0.013 | -0.016 | 22.797 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 396 | GLU | -1 | -0.791 | -0.870 | 24.765 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 397 | ARG | 1 | 0.867 | 0.929 | 27.990 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 398 | LYS | 1 | 0.871 | 0.946 | 19.469 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 399 | ARG | 1 | 0.805 | 0.880 | 25.608 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 400 | ARG | 1 | 0.921 | 0.957 | 26.502 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 401 | LEU | 0 | -0.016 | -0.002 | 27.719 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 402 | GLU | -1 | -0.796 | -0.900 | 22.025 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 403 | ASN | 0 | -0.033 | -0.021 | 26.705 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 404 | ILE | 0 | 0.020 | 0.014 | 29.410 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 405 | ASP | -1 | -0.866 | -0.929 | 28.207 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 406 | LYS | 1 | 0.848 | 0.907 | 21.725 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 407 | ILE | 0 | -0.016 | 0.000 | 28.651 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 408 | ALA | 0 | 0.002 | 0.008 | 32.208 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 409 | GLN | 0 | -0.081 | -0.053 | 26.350 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 410 | TRP | 0 | 0.009 | 0.007 | 29.740 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 411 | GLN | 0 | 0.020 | -0.001 | 31.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 412 | SER | 0 | -0.050 | -0.027 | 33.376 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 413 | SER | 0 | -0.098 | -0.053 | 31.112 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 414 | ILE | 0 | -0.086 | -0.030 | 33.062 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 415 | GLU | -1 | -0.874 | -0.938 | 35.730 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 416 | ASP | -1 | -0.881 | -0.961 | 38.560 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 417 | TRP | 0 | 0.002 | -0.016 | 37.991 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 418 | GLU | -1 | -0.947 | -0.971 | 41.757 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 419 | GLY | 0 | -0.076 | -0.030 | 44.197 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 420 | GLU | -1 | -0.853 | -0.935 | 44.167 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 421 | ASP | -1 | -0.798 | -0.879 | 40.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 422 | LEU | 0 | -0.056 | -0.036 | 35.583 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 423 | LEU | 0 | -0.007 | -0.015 | 34.939 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 424 | VAL | 0 | -0.040 | 0.006 | 38.976 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 425 | ARG | 1 | 0.720 | 0.807 | 41.633 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 426 | SER | 0 | -0.068 | -0.028 | 37.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 427 | SER | 0 | -0.100 | -0.065 | 35.717 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 428 | GLU | -1 | -0.771 | -0.869 | 31.245 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 429 | LEU | 0 | -0.010 | 0.003 | 28.826 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 430 | ILE | 0 | -0.043 | -0.015 | 30.984 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 431 | TYR | 0 | -0.016 | -0.028 | 29.327 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 432 | SER | 0 | 0.044 | 0.026 | 28.781 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 433 | GLY | 0 | 0.041 | 0.026 | 30.591 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 434 | GLU | -1 | -0.788 | -0.882 | 31.767 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 435 | LEU | 0 | -0.056 | -0.021 | 33.699 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 436 | THR | 0 | -0.061 | -0.046 | 37.287 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 437 | ARG | 1 | 0.925 | 0.962 | 40.701 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 438 | VAL | 0 | -0.012 | -0.019 | 44.001 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 439 | THR | 0 | -0.001 | 0.003 | 47.674 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 440 | GLN | 0 | -0.009 | -0.013 | 49.910 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 441 | PRO | 0 | -0.003 | 0.002 | 52.407 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 442 | GLN | 0 | -0.042 | -0.017 | 53.690 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 443 | ALA | 0 | 0.054 | 0.033 | 52.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 444 | LYS | 1 | 0.929 | 0.969 | 49.331 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 445 | SER | 0 | 0.028 | 0.019 | 45.445 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 446 | GLN | 0 | -0.001 | 0.002 | 43.202 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 447 | GLN | 0 | 0.010 | 0.013 | 34.982 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 448 | ARG | 1 | 0.815 | 0.901 | 37.896 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 449 | MET | 0 | 0.029 | 0.053 | 30.675 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 450 | PHE | 0 | 0.002 | -0.015 | 34.853 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 451 | PHE | 0 | 0.030 | 0.003 | 30.620 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 452 | LEU | 0 | -0.028 | -0.008 | 34.644 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 453 | PHE | 0 | 0.037 | 0.006 | 32.821 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 454 | ASP | -1 | -0.675 | -0.812 | 36.503 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 455 | HIS | 1 | 0.868 | 0.919 | 38.537 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 456 | GLN | 0 | -0.010 | -0.004 | 39.918 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 457 | LEU | 0 | -0.032 | -0.002 | 38.036 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 458 | ILE | 0 | 0.033 | 0.021 | 37.583 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 459 | TYR | 0 | -0.024 | -0.017 | 38.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 460 | CYS | 0 | 0.034 | 0.025 | 36.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 461 | LYS | 1 | 0.786 | 0.885 | 37.587 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 462 | LYS | 1 | 0.871 | 0.921 | 30.517 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 463 | ASP | -1 | -0.780 | -0.877 | 34.324 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 464 | LEU | 0 | -0.067 | -0.026 | 34.347 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 465 | LEU | 0 | -0.005 | -0.010 | 33.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 466 | ARG | 1 | 0.877 | 0.923 | 27.462 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 467 | ARG | 1 | 0.880 | 0.924 | 23.020 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 468 | ASP | -1 | -0.759 | -0.851 | 26.273 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 469 | VAL | 0 | 0.004 | 0.027 | 29.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 470 | LEU | 0 | 0.003 | -0.012 | 31.305 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 471 | TYR | 0 | 0.010 | 0.001 | 34.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 472 | TYR | 0 | 0.071 | 0.025 | 38.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 473 | LYS | 1 | 0.740 | 0.856 | 40.228 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 474 | GLY | 0 | 0.008 | 0.004 | 42.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 475 | ARG | 1 | 0.811 | 0.895 | 42.175 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 476 | LEU | 0 | -0.060 | -0.023 | 43.403 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 477 | ASP | -1 | -0.773 | -0.856 | 43.999 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 478 | MET | 0 | 0.008 | 0.008 | 41.483 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 479 | ASP | -1 | -0.750 | -0.814 | 44.984 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 480 | GLY | 0 | -0.032 | -0.045 | 47.606 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 481 | LEU | 0 | -0.099 | -0.025 | 46.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 482 | GLU | -1 | -0.818 | -0.888 | 46.767 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 483 | VAL | 0 | -0.055 | -0.043 | 42.804 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 484 | VAL | 0 | -0.025 | -0.012 | 46.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 498 | ILE | 0 | -0.026 | -0.015 | 38.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 499 | LYS | 1 | 0.984 | 0.980 | 41.426 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 500 | ASN | 0 | -0.029 | -0.003 | 41.367 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 501 | ALA | 0 | 0.048 | 0.013 | 45.068 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 502 | PHE | 0 | 0.054 | 0.046 | 41.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 503 | ARG | 1 | 0.821 | 0.868 | 47.643 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 504 | LEU | 0 | 0.025 | 0.008 | 50.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 505 | HIS | 0 | -0.048 | -0.028 | 52.951 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 506 | ARG | 1 | 0.954 | 0.986 | 50.802 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 507 | GLY | 0 | 0.008 | -0.002 | 57.111 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 508 | ALA | 0 | 0.014 | 0.009 | 54.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 509 | THR | 0 | -0.019 | -0.019 | 55.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 510 | GLY | 0 | 0.040 | 0.018 | 55.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 511 | ASP | -1 | -0.834 | -0.892 | 54.281 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 512 | SER | 0 | -0.013 | 0.011 | 51.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 513 | HIS | 0 | 0.007 | 0.006 | 47.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 514 | LEU | 0 | -0.015 | 0.005 | 47.345 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 515 | LEU | 0 | 0.027 | 0.014 | 41.832 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 516 | CYS | 0 | -0.038 | -0.034 | 41.680 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 517 | THR | 0 | 0.006 | 0.033 | 36.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 518 | ARG | 1 | 0.890 | 0.918 | 31.456 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 519 | LYS | 1 | 0.892 | 0.938 | 30.118 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 520 | PRO | 0 | 0.001 | -0.007 | 36.247 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 521 | GLU | -1 | -0.761 | -0.872 | 30.384 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 522 | GLN | 0 | 0.100 | 0.040 | 31.679 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 523 | LYS | 1 | 0.897 | 0.960 | 34.206 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 524 | GLN | 0 | 0.006 | -0.015 | 35.697 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 525 | ARG | 1 | 0.823 | 0.902 | 27.133 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 526 | TRP | 0 | 0.021 | 0.012 | 33.931 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 527 | LEU | 0 | -0.050 | -0.024 | 36.464 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 528 | LYS | 1 | 0.949 | 0.975 | 31.954 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 529 | ALA | 0 | -0.004 | 0.018 | 34.227 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 530 | PHE | 0 | 0.043 | -0.008 | 35.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 531 | ALA | 0 | -0.007 | 0.009 | 38.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 532 | ARG | 1 | 0.839 | 0.902 | 31.426 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 533 | GLU | -1 | -0.744 | -0.857 | 37.254 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 534 | ARG | 1 | 0.816 | 0.878 | 38.904 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | A | 535 | GLU | -1 | -0.895 | -0.926 | 36.933 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | A | 536 | GLN | 0 | -0.049 | -0.045 | 34.817 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | A | 537 | VAL | 0 | -0.067 | -0.012 | 38.915 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | A | 538 | GLN | 0 | -0.104 | -0.049 | 42.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |