FMODB ID: XR18P
Calculation Name: 2C6E-A-Xray8
Preferred Name: Serine/threonine-protein kinase Aurora-A
Target Type: SINGLE PROTEIN
Ligand Name: n-{5-[(7-{[(2s)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide
ligand 3-letter code: HPM
PDB ID: 2C6E
Chain ID: A
ChEMBL ID: CHEMBL4722
UniProt ID: O14965
Base Structure: X-ray
Registration Date: 2017-03-09
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Homology modeling |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20160629 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 261 |
LigandCharge | HPM=1 |
Software | MIZUHO/ABINIT-MP 4.0(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3690422.464764 |
---|---|
FMO2-HF: Nuclear repulsion | 3584417.928519 |
FMO2-HF: Total energy | -106004.536245 |
FMO2-MP2: Total energy | -106318.22896 |
3D Structure
Ligand structure
HPM
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. |
-127.283 | -69.812 | 61.673 | -35.202 | -83.945 | 0.006 |
Interactive mode: IFIE and PIEDA for fragment #261(A:1389:HPM)
Summations of interaction energy for
fragment #261(A:1389:HPM)
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. |
-127.283 | -69.812 | 61.673 | -35.202 | -83.945 | -0.006 |
Interaction energy analysis for fragmet #261(A:1389:HPM)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 128 | ALA | 1 | 0.840 | 0.916 | 16.643 | 12.175 | 12.175 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 129 | LEU | 0 | 0.075 | 0.032 | 15.224 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 130 | GLU | -1 | -0.932 | -0.964 | 17.353 | -11.259 | -11.259 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 131 | ASP | -1 | -0.796 | -0.900 | 16.886 | -12.333 | -12.333 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 132 | PHE | 0 | -0.072 | -0.042 | 12.732 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 133 | GLU | -1 | -0.962 | -0.963 | 14.606 | -15.596 | -15.596 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 134 | ILE | 0 | -0.033 | -0.029 | 12.456 | -1.041 | -1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 135 | GLY | 0 | 0.045 | 0.022 | 10.336 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 136 | ARG | 1 | 0.926 | 0.960 | 1.939 | 42.471 | 44.956 | 2.588 | -1.875 | -3.199 | 0.018 |
10 | A | 137 | PRO | 0 | 0.017 | -0.008 | 7.665 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 138 | LEU | 0 | -0.078 | -0.023 | 2.965 | -5.965 | -2.090 | 1.359 | -1.107 | -4.127 | 0.013 |
12 | A | 139 | GLY | 0 | 0.031 | 0.017 | 3.556 | -1.735 | -0.843 | 0.066 | -0.354 | -0.603 | 0.000 |
13 | A | 140 | LYS | 1 | 0.870 | 0.923 | 4.663 | 17.840 | 17.987 | -0.001 | -0.010 | -0.137 | 0.000 |
14 | A | 141 | GLY | 0 | 0.065 | 0.031 | 6.955 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 142 | LYS | 1 | 0.921 | 0.953 | 7.748 | 11.743 | 11.743 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 143 | PHE | 0 | 0.047 | 0.017 | 7.327 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 144 | GLY | 0 | 0.043 | 0.021 | 8.987 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 145 | ASN | 0 | -0.037 | -0.003 | 6.674 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 146 | VAL | 0 | 0.051 | 0.029 | 2.029 | 0.535 | 1.497 | 2.575 | -0.736 | -2.801 | 0.001 |
20 | A | 147 | TYR | 0 | 0.012 | -0.005 | 5.268 | -1.707 | -1.585 | -0.001 | -0.007 | -0.114 | 0.000 |
21 | A | 148 | LEU | 0 | 0.029 | 0.027 | 5.069 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 149 | ALA | 0 | -0.022 | -0.012 | 7.663 | 1.904 | 1.904 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 150 | ARG | 1 | 0.931 | 0.976 | 9.703 | 18.724 | 18.724 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 151 | GLU | -1 | -0.883 | -0.935 | 12.207 | -15.166 | -15.166 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 152 | LYS | 1 | 0.881 | 0.932 | 14.579 | 12.708 | 12.708 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 153 | GLN | 0 | 0.028 | 0.026 | 17.954 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 154 | SER | 0 | 0.027 | 0.018 | 16.223 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 155 | LYS | 1 | 0.926 | 0.953 | 14.970 | 16.627 | 16.627 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 156 | PHE | 0 | -0.001 | 0.001 | 9.675 | -1.534 | -1.534 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 157 | ILE | 0 | -0.005 | -0.006 | 7.575 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 158 | LEU | 0 | -0.010 | -0.002 | 6.143 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 159 | ALA | 0 | -0.020 | -0.014 | 3.230 | -2.264 | -1.267 | 0.201 | -0.322 | -0.876 | 0.002 |
33 | A | 160 | LEU | 0 | 0.003 | 0.012 | 5.063 | 1.523 | 1.674 | -0.001 | -0.007 | -0.144 | 0.000 |
34 | A | 161 | LYS | 1 | 0.885 | 0.943 | 1.783 | -41.322 | -42.021 | 14.964 | -6.252 | -8.013 | 0.086 |
35 | A | 162 | VAL | 0 | -0.017 | -0.003 | 6.322 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 163 | LEU | 0 | 0.006 | 0.000 | 4.799 | 0.179 | 0.342 | -0.001 | -0.002 | -0.161 | 0.000 |
37 | A | 164 | PHE | 0 | 0.018 | 0.001 | 9.242 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 165 | LYS | 1 | 0.916 | 0.951 | 12.034 | 9.816 | 9.816 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 166 | ALA | 0 | 0.044 | 0.029 | 13.261 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 167 | GLN | 0 | -0.052 | -0.021 | 11.897 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 168 | LEU | 0 | 0.017 | -0.019 | 7.322 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 169 | GLU | -1 | -0.959 | -0.975 | 11.325 | -8.919 | -8.919 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 170 | LYS | 1 | 0.949 | 0.984 | 14.195 | 9.682 | 9.682 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 171 | ALA | 0 | -0.086 | -0.033 | 12.104 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 172 | GLY | 0 | 0.054 | 0.026 | 13.552 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 173 | VAL | 0 | 0.024 | 0.022 | 13.217 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 174 | GLU | -1 | -0.823 | -0.890 | 8.141 | -10.536 | -10.536 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 175 | HIS | 0 | -0.074 | -0.059 | 8.449 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 176 | GLN | 0 | 0.003 | -0.003 | 6.009 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 177 | LEU | 0 | -0.005 | 0.008 | 2.739 | -1.693 | -1.006 | 0.143 | -0.153 | -0.677 | 0.000 |
51 | A | 178 | ARG | 1 | 0.966 | 0.973 | 4.040 | 8.127 | 8.413 | 0.001 | -0.071 | -0.216 | 0.000 |
52 | A | 179 | ARG | 1 | 1.001 | 1.001 | 6.549 | 11.568 | 11.568 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 180 | GLU | -1 | -0.877 | -0.933 | 2.716 | -19.324 | -17.833 | 0.737 | -0.489 | -1.740 | -0.004 |
54 | A | 181 | VAL | 0 | -0.054 | -0.035 | 2.381 | -5.783 | -3.533 | 1.187 | -1.238 | -2.200 | -0.005 |
55 | A | 182 | GLU | -1 | -0.990 | -0.987 | 3.181 | -11.267 | -11.466 | 0.028 | 0.396 | -0.224 | 0.000 |
56 | A | 183 | ILE | 0 | -0.011 | -0.015 | 5.624 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 184 | GLN | 0 | 0.049 | 0.018 | 1.946 | 0.917 | 0.542 | 3.339 | -0.741 | -2.223 | -0.002 |
58 | A | 185 | SER | 0 | -0.077 | -0.031 | 4.520 | 0.815 | 0.891 | -0.001 | -0.009 | -0.066 | 0.000 |
59 | A | 186 | HIS | 0 | -0.053 | -0.022 | 6.398 | 1.137 | 1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 187 | LEU | 0 | -0.017 | 0.014 | 6.771 | 0.918 | 0.918 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 188 | ARG | 1 | 0.847 | 0.909 | 8.943 | 13.263 | 13.263 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 189 | HIS | 0 | 0.094 | 0.047 | 11.376 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 190 | PRO | 0 | 0.011 | 0.011 | 12.226 | -0.994 | -0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 191 | ASN | 0 | 0.038 | 0.021 | 11.598 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 192 | ILE | 0 | -0.028 | -0.004 | 7.640 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 193 | LEU | 0 | -0.051 | -0.013 | 2.297 | -2.456 | -0.911 | 2.005 | -0.684 | -2.866 | -0.003 |
67 | A | 194 | ARG | 1 | 0.941 | 0.957 | 6.016 | 18.547 | 18.547 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 195 | LEU | 0 | -0.013 | 0.002 | 2.839 | -2.334 | -0.976 | 0.298 | -0.401 | -1.255 | 0.002 |
69 | A | 196 | TYR | 0 | -0.022 | -0.025 | 5.384 | 0.430 | 0.523 | -0.001 | -0.002 | -0.091 | 0.000 |
70 | A | 197 | GLY | 0 | 0.039 | 0.021 | 7.699 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 198 | TYR | 0 | -0.021 | -0.016 | 7.219 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 199 | PHE | 0 | 0.011 | 0.014 | 9.300 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 200 | HIS | 0 | 0.000 | 0.000 | 11.466 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 201 | ASP | -1 | -0.726 | -0.835 | 13.647 | -10.544 | -10.544 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 202 | ALA | 0 | 0.027 | 0.014 | 16.579 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 203 | THR | 0 | -0.004 | -0.017 | 16.845 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 204 | ARG | 1 | 0.893 | 0.949 | 12.940 | 11.027 | 11.027 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 205 | VAL | 0 | 0.026 | 0.015 | 7.977 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 206 | TYR | 0 | -0.066 | -0.058 | 9.443 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 207 | LEU | 0 | 0.017 | 0.016 | 3.317 | -2.169 | -0.146 | 0.614 | -0.663 | -1.973 | 0.007 |
81 | A | 208 | ILE | 0 | -0.006 | -0.006 | 7.179 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 209 | LEU | 0 | 0.002 | -0.015 | 2.751 | -4.114 | -0.727 | 2.368 | -1.105 | -4.649 | 0.008 |
83 | A | 210 | GLU | -1 | -0.772 | -0.875 | 4.753 | -25.930 | -25.584 | -0.001 | -0.073 | -0.273 | 0.000 |
84 | A | 211 | TYR | 0 | -0.021 | -0.025 | 2.319 | -19.297 | -12.289 | 3.476 | -3.903 | -6.581 | -0.033 |
85 | A | 212 | ALA | 0 | 0.062 | 0.039 | 2.129 | -3.807 | -4.826 | 7.309 | -2.325 | -3.964 | 0.020 |
86 | A | 213 | PRO | 0 | -0.039 | -0.043 | 2.424 | -22.606 | -18.543 | 2.020 | -2.140 | -3.943 | -0.031 |
87 | A | 214 | LEU | 0 | 0.041 | 0.008 | 2.296 | -36.943 | -31.032 | 2.918 | -4.139 | -4.691 | -0.057 |
88 | A | 215 | GLY | 0 | -0.102 | -0.031 | 2.097 | -8.276 | -4.990 | 3.678 | -3.275 | -3.689 | -0.013 |
89 | A | 216 | THR | 0 | 0.018 | -0.001 | 2.379 | 7.052 | 4.937 | 1.990 | 2.218 | -2.093 | -0.003 |
90 | A | 217 | VAL | 0 | 0.123 | 0.063 | 4.904 | -1.418 | -1.308 | -0.001 | -0.016 | -0.094 | 0.000 |
91 | A | 218 | TYR | 0 | 0.004 | 0.014 | 6.847 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 219 | ARG | 1 | 0.909 | 0.944 | 2.903 | 47.607 | 49.512 | 0.675 | -0.555 | -2.024 | -0.004 |
93 | A | 220 | GLU | -1 | -0.837 | -0.930 | 7.261 | -28.784 | -28.784 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 221 | LEU | 0 | 0.056 | 0.029 | 7.983 | 1.547 | 1.547 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 222 | GLN | 0 | -0.052 | -0.027 | 9.015 | 2.729 | 2.729 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 223 | LYS | 1 | 0.801 | 0.911 | 6.176 | 31.624 | 31.624 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 224 | LEU | 0 | 0.042 | 0.021 | 10.245 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 225 | SER | 0 | -0.065 | -0.011 | 12.715 | 1.472 | 1.472 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 226 | LYS | 1 | 0.942 | 0.970 | 15.356 | 14.845 | 14.845 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 227 | PHE | 0 | -0.053 | -0.015 | 11.866 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 228 | ASP | -1 | -0.852 | -0.911 | 16.613 | -15.787 | -15.787 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 229 | GLU | -1 | -0.809 | -0.942 | 19.376 | -12.504 | -12.504 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 230 | GLN | 0 | 0.035 | 0.044 | 19.987 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 231 | ARG | 1 | 0.917 | 0.964 | 11.609 | 22.952 | 22.952 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 232 | THR | 0 | -0.015 | -0.014 | 17.475 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 233 | ALA | 0 | 0.012 | 0.007 | 19.057 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 234 | THR | 0 | 0.040 | 0.034 | 17.511 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 235 | TYR | 0 | -0.034 | -0.037 | 11.429 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 236 | ILE | 0 | -0.021 | -0.024 | 17.142 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 237 | THR | 0 | 0.017 | 0.016 | 19.499 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 238 | GLU | -1 | -0.873 | -0.949 | 14.915 | -20.743 | -20.743 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 239 | LEU | 0 | -0.015 | -0.011 | 12.967 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 240 | ALA | 0 | 0.029 | 0.032 | 15.910 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 241 | ASN | 0 | 0.009 | 0.003 | 18.020 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 242 | ALA | 0 | -0.012 | -0.010 | 13.373 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 243 | LEU | 0 | 0.014 | -0.008 | 14.335 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 244 | SER | 0 | 0.019 | 0.022 | 15.913 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 245 | TYR | 0 | 0.020 | 0.004 | 11.462 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 246 | CYS | 0 | -0.016 | -0.002 | 11.639 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 247 | HIS | 0 | -0.003 | -0.007 | 13.675 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 248 | SER | 0 | -0.109 | -0.051 | 16.748 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 249 | LYS | 1 | 0.869 | 0.927 | 12.954 | 12.881 | 12.881 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 250 | ARG | 1 | 0.893 | 0.948 | 13.750 | 9.968 | 9.968 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 251 | VAL | 0 | 0.052 | 0.052 | 9.473 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 252 | ILE | 0 | -0.065 | -0.053 | 12.383 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 253 | HIS | 0 | 0.023 | 0.019 | 8.729 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 254 | ARG | 1 | 0.865 | 0.935 | 12.995 | 11.752 | 11.752 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 255 | ASP | -1 | -0.899 | -0.976 | 10.327 | -15.959 | -15.959 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 256 | ILE | 0 | 0.000 | 0.004 | 11.254 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 257 | LYS | 1 | 0.903 | 0.972 | 10.925 | 15.859 | 15.859 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 258 | PRO | 0 | 0.117 | 0.060 | 9.746 | -1.420 | -1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 259 | GLU | -1 | -0.929 | -0.976 | 6.370 | -23.517 | -23.517 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 260 | ASN | 0 | -0.129 | -0.076 | 5.089 | -3.874 | -3.722 | -0.001 | -0.002 | -0.148 | 0.000 |
134 | A | 261 | LEU | 0 | 0.019 | 0.031 | 6.973 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 262 | LEU | 0 | -0.046 | -0.040 | 2.598 | -7.544 | -4.016 | 1.918 | -0.938 | -4.507 | 0.001 |
136 | A | 263 | LEU | 0 | 0.036 | 0.029 | 5.625 | 2.739 | 2.739 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 264 | GLY | 0 | -0.012 | -0.021 | 5.799 | -5.949 | -5.949 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 265 | SER | 0 | -0.072 | -0.057 | 8.170 | -2.961 | -2.961 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 266 | ALA | 0 | -0.025 | -0.012 | 9.233 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 267 | GLY | 0 | -0.009 | 0.005 | 9.478 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 268 | GLU | -1 | -0.790 | -0.885 | 10.502 | -26.433 | -26.433 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 269 | LEU | 0 | -0.023 | 0.004 | 10.320 | -3.046 | -3.046 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 270 | LYS | 1 | 0.790 | 0.892 | 6.638 | 26.206 | 26.206 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 271 | ILE | 0 | 0.027 | 0.013 | 7.147 | -1.427 | -1.427 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 272 | ALA | 0 | -0.043 | -0.025 | 3.029 | -1.753 | -0.763 | 0.441 | -0.336 | -1.095 | 0.002 |
146 | A | 273 | ASP | -1 | -0.848 | -0.925 | 2.834 | -21.596 | -18.844 | 1.547 | -1.095 | -3.204 | -0.002 |
147 | A | 274 | PHE | 0 | -0.036 | -0.026 | 2.820 | -1.562 | 4.005 | 2.010 | -1.788 | -5.789 | -0.008 |
148 | A | 275 | GLY | 0 | -0.046 | -0.025 | 5.023 | 1.844 | 2.042 | -0.001 | -0.006 | -0.191 | 0.000 |
149 | A | 276 | TRP | 0 | 0.062 | 0.050 | 2.874 | -5.646 | -2.672 | 1.229 | -0.995 | -3.209 | -0.001 |
150 | A | 277 | SER | 0 | -0.074 | -0.037 | 5.357 | -0.115 | -0.017 | -0.001 | -0.002 | -0.095 | 0.000 |
151 | A | 278 | VAL | 0 | 0.067 | 0.021 | 7.363 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 279 | HIS | 0 | -0.006 | 0.006 | 10.454 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 280 | ALA | 0 | 0.038 | 0.028 | 12.394 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 281 | PRO | 0 | -0.022 | 0.018 | 15.825 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 282 | SER | 0 | 0.042 | -0.013 | 17.785 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 283 | SER | 0 | -0.031 | -0.013 | 20.632 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 284 | ARG | 1 | 0.927 | 0.967 | 17.187 | 8.742 | 8.742 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 285 | ARG | 1 | 0.963 | 0.979 | 18.429 | 9.295 | 9.295 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 286 | THR | 0 | 0.023 | 0.003 | 13.783 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 287 | THR | 0 | -0.110 | -0.066 | 12.462 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 288 | LEU | 0 | 0.105 | 0.062 | 10.398 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 289 | CYS | 0 | -0.059 | -0.021 | 8.733 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 290 | GLY | 0 | 0.020 | 0.007 | 10.876 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 291 | THR | 0 | -0.009 | -0.028 | 14.461 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 292 | LEU | 0 | 0.006 | -0.013 | 17.434 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 293 | ASP | -1 | -0.845 | -0.921 | 17.954 | -12.644 | -12.644 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 294 | TYR | 0 | -0.070 | -0.035 | 14.442 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 295 | LEU | 0 | -0.058 | -0.019 | 17.804 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 296 | PRO | 0 | -0.007 | 0.004 | 20.505 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 297 | PRO | 0 | 0.053 | 0.017 | 23.559 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 298 | GLU | -1 | -0.734 | -0.862 | 23.745 | -9.794 | -9.794 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 299 | MET | 0 | -0.067 | -0.019 | 17.351 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 300 | ILE | 0 | 0.012 | 0.016 | 23.196 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 301 | GLU | -1 | -0.886 | -0.937 | 24.885 | -8.277 | -8.277 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 302 | GLY | 0 | -0.045 | -0.021 | 25.111 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 303 | ARG | 1 | 0.928 | 0.971 | 26.102 | 8.197 | 8.197 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 304 | MET | 0 | -0.046 | -0.021 | 23.483 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 305 | HIS | 0 | 0.004 | -0.009 | 18.456 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 306 | ASP | -1 | -0.806 | -0.911 | 20.230 | -9.669 | -9.669 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 307 | GLU | -1 | -0.896 | -0.975 | 18.901 | -11.014 | -11.014 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 308 | LYS | 1 | 0.925 | 0.969 | 19.905 | 9.476 | 9.476 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 309 | VAL | 0 | -0.048 | -0.018 | 17.926 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 310 | ASP | -1 | -0.769 | -0.882 | 16.427 | -13.565 | -13.565 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 311 | LEU | 0 | -0.025 | -0.005 | 19.141 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 312 | TRP | 0 | 0.026 | 0.019 | 21.694 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 313 | SER | 0 | -0.022 | -0.026 | 17.492 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 314 | LEU | 0 | 0.004 | 0.001 | 18.201 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 315 | GLY | 0 | 0.013 | -0.006 | 20.079 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 316 | VAL | 0 | -0.032 | -0.012 | 18.211 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 317 | LEU | 0 | 0.030 | 0.009 | 13.646 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 318 | CYS | 0 | -0.029 | 0.006 | 17.669 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 319 | TYR | 0 | -0.015 | -0.021 | 20.210 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 320 | GLU | -1 | -0.870 | -0.932 | 14.956 | -17.082 | -17.082 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 321 | PHE | 0 | -0.039 | -0.025 | 13.149 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 322 | LEU | 0 | 0.012 | 0.010 | 17.685 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 323 | VAL | 0 | -0.052 | -0.033 | 20.899 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 324 | GLY | 0 | 0.003 | 0.001 | 18.007 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 325 | LYS | 1 | 0.909 | 0.962 | 17.418 | 12.049 | 12.049 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 326 | PRO | 0 | 0.039 | 0.018 | 17.462 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 327 | PRO | 0 | 0.007 | -0.002 | 19.876 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 328 | PHE | 0 | -0.002 | -0.004 | 22.844 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 329 | GLU | -1 | -0.892 | -0.941 | 19.331 | -12.841 | -12.841 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 330 | ALA | 0 | -0.041 | -0.033 | 22.944 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 331 | ASN | 0 | 0.004 | -0.001 | 24.112 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 332 | THR | 0 | -0.016 | -0.007 | 25.884 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 333 | TYR | 0 | 0.071 | 0.023 | 20.775 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 334 | GLN | 0 | 0.012 | 0.004 | 25.887 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 335 | GLU | -1 | -0.801 | -0.885 | 28.712 | -8.621 | -8.621 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 336 | THR | 0 | 0.021 | 0.025 | 23.100 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 337 | TYR | 0 | -0.024 | -0.011 | 26.499 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 338 | LYS | 1 | 0.825 | 0.892 | 27.898 | 8.498 | 8.498 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 339 | ARG | 1 | 0.928 | 0.960 | 27.544 | 9.766 | 9.766 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 340 | ILE | 0 | 0.006 | 0.030 | 23.488 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 341 | SER | 0 | -0.068 | -0.042 | 27.735 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 342 | ARG | 1 | 0.886 | 0.945 | 30.712 | 7.954 | 7.954 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 343 | VAL | 0 | -0.041 | -0.013 | 29.415 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 344 | GLU | -1 | -0.950 | -0.978 | 30.337 | -8.285 | -8.285 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 345 | PHE | 0 | -0.011 | -0.016 | 27.407 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 346 | THR | 0 | -0.011 | -0.002 | 28.923 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 347 | PHE | 0 | 0.028 | 0.014 | 26.962 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 348 | PRO | 0 | -0.006 | 0.001 | 25.868 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 349 | ASP | -1 | -0.879 | -0.946 | 29.055 | -9.470 | -9.470 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 350 | PHE | 0 | -0.063 | -0.034 | 23.570 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 351 | VAL | 0 | -0.038 | -0.004 | 25.715 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 352 | THR | 0 | 0.065 | 0.037 | 27.737 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 353 | GLU | -1 | -0.885 | -0.960 | 29.716 | -9.243 | -9.243 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 354 | GLY | 0 | 0.006 | 0.010 | 31.222 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 355 | ALA | 0 | 0.032 | 0.013 | 26.462 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 356 | ARG | 1 | 0.917 | 0.951 | 27.808 | 9.605 | 9.605 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 357 | ASP | -1 | -0.841 | -0.880 | 30.003 | -9.397 | -9.397 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 358 | LEU | 0 | 0.012 | 0.010 | 25.061 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 359 | ILE | 0 | 0.017 | -0.010 | 24.225 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 360 | SER | 0 | -0.022 | -0.022 | 26.910 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 361 | ARG | 1 | 0.835 | 0.926 | 30.115 | 9.542 | 9.542 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 362 | LEU | 0 | -0.011 | -0.008 | 23.713 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 363 | LEU | 0 | -0.043 | 0.016 | 23.947 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 364 | LYS | 1 | 0.914 | 0.970 | 27.637 | 9.030 | 9.030 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 365 | HIS | 0 | 0.026 | 0.003 | 29.416 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 366 | ASN | 0 | 0.044 | 0.031 | 30.000 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 367 | PRO | 0 | 0.079 | 0.024 | 26.151 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 368 | SER | 0 | -0.043 | -0.023 | 27.950 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 369 | GLN | 0 | -0.044 | -0.028 | 30.035 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 370 | ARG | 1 | 0.722 | 0.857 | 24.603 | 10.072 | 10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 371 | PRO | 0 | 0.019 | 0.008 | 27.538 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 372 | MET | 0 | -0.019 | -0.019 | 25.930 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 373 | LEU | 0 | 0.072 | 0.018 | 19.639 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 374 | ARG | 1 | 0.772 | 0.839 | 24.108 | 9.402 | 9.402 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 375 | GLU | -1 | -0.841 | -0.918 | 26.662 | -9.242 | -9.242 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 376 | VAL | 0 | -0.033 | -0.006 | 23.331 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 377 | LEU | 0 | -0.030 | -0.026 | 22.031 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 378 | GLU | -1 | -0.790 | -0.841 | 25.845 | -9.625 | -9.625 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 379 | HIS | 0 | -0.058 | -0.035 | 28.537 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 380 | PRO | 0 | 0.026 | -0.003 | 29.888 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 381 | TRP | 0 | -0.047 | -0.042 | 23.238 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 382 | ILE | 0 | -0.014 | -0.010 | 23.926 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 383 | THR | 0 | -0.008 | -0.011 | 26.313 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 384 | ALA | 0 | -0.054 | -0.019 | 28.515 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 385 | ASN | 0 | -0.030 | -0.018 | 24.124 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 386 | SER | 0 | -0.055 | -0.015 | 22.660 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 387 | SER | -1 | -0.953 | -0.970 | 19.881 | -14.304 | -14.304 | 0.000 | 0.000 | 0.000 | 0.000 |