
FMODB ID: 52N4Z
Calculation Name: 4EN2-M-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4EN2
Chain ID: M
UniProt ID: P35585
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 | 256 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3285569.766944 |
---|---|
FMO2-HF: Nuclear repulsion | 3183146.86487 |
FMO2-HF: Total energy | -102422.902074 |
FMO2-MP2: Total energy | -102725.631426 |
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(M:158:SER)
Summations of interaction energy for
fragment #1(M:158:SER)
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. |
-10.757 | -8.501 | 8.586 | -5.147 | -5.696 | -0.043 |
Interaction energy analysis for fragmet #1(M:158:SER)
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 | M | 160 | ARG | 1 | 0.727 | 0.839 | 3.864 | 1.594 | 2.862 | -0.002 | -0.498 | -0.769 | 0.002 |
4 | M | 161 | SER | 0 | 0.018 | 0.007 | 5.194 | 0.871 | 0.947 | -0.001 | -0.002 | -0.073 | 0.000 |
5 | M | 162 | GLU | -1 | -0.832 | -0.921 | 7.411 | -1.068 | -1.068 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | M | 163 | GLY | 0 | -0.019 | -0.016 | 9.975 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | M | 164 | ILE | 0 | -0.009 | 0.016 | 4.935 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | M | 165 | LYS | 1 | 0.918 | 0.948 | 8.584 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | M | 166 | TYR | 0 | 0.005 | -0.016 | 5.928 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | M | 167 | ARG | 1 | 0.904 | 0.945 | 12.281 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | M | 168 | LYS | 1 | 0.837 | 0.888 | 14.797 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | M | 169 | ASN | 0 | 0.012 | 0.037 | 13.133 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | M | 170 | GLU | -1 | -0.772 | -0.869 | 12.675 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | M | 171 | VAL | 0 | 0.008 | -0.002 | 10.989 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | M | 172 | PHE | 0 | -0.005 | 0.007 | 11.921 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | M | 173 | LEU | 0 | -0.029 | -0.013 | 12.200 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | M | 174 | ASP | -1 | -0.784 | -0.881 | 13.844 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | M | 175 | VAL | 0 | -0.006 | 0.004 | 15.761 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | M | 176 | ILE | 0 | -0.001 | -0.008 | 16.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | M | 177 | GLU | -1 | -0.716 | -0.818 | 19.668 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | M | 178 | ALA | 0 | 0.033 | 0.027 | 22.886 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | M | 179 | VAL | 0 | -0.031 | -0.031 | 24.425 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | M | 180 | ASN | 0 | -0.001 | 0.008 | 26.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | M | 181 | LEU | 0 | -0.040 | -0.019 | 29.697 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | M | 182 | LEU | 0 | 0.001 | 0.006 | 33.490 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | M | 183 | VAL | 0 | 0.019 | 0.015 | 36.556 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | M | 184 | SER | 0 | 0.004 | -0.010 | 40.078 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | M | 185 | ALA | 0 | 0.056 | 0.024 | 43.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | M | 186 | ASN | 0 | 0.004 | 0.004 | 46.011 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | M | 187 | GLY | 0 | 0.013 | 0.009 | 44.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | M | 188 | ASN | 0 | -0.046 | -0.026 | 43.874 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | M | 189 | VAL | 0 | -0.002 | -0.008 | 37.778 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | M | 190 | LEU | 0 | -0.018 | -0.014 | 39.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | M | 191 | ARG | 1 | 0.841 | 0.911 | 30.166 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | M | 192 | SER | 0 | -0.040 | -0.036 | 33.511 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | M | 193 | GLU | -1 | -0.753 | -0.849 | 28.115 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | M | 194 | ILE | 0 | -0.026 | -0.006 | 25.394 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | M | 195 | VAL | 0 | -0.007 | -0.004 | 21.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | M | 196 | GLY | 0 | 0.008 | 0.005 | 21.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | M | 197 | SER | 0 | -0.067 | -0.049 | 15.826 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | M | 198 | ILE | 0 | -0.020 | -0.009 | 14.272 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | M | 199 | LYS | 1 | 0.920 | 0.961 | 11.657 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | M | 200 | MET | 0 | -0.052 | -0.024 | 9.376 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | M | 201 | ARG | 1 | 0.907 | 0.961 | 7.865 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | M | 202 | VAL | 0 | -0.028 | -0.007 | 6.508 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | M | 203 | PHE | 0 | 0.026 | 0.019 | 6.846 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | M | 204 | LEU | 0 | -0.008 | 0.002 | 8.213 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | M | 205 | SER | 0 | 0.011 | -0.007 | 8.870 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | M | 206 | GLY | 0 | 0.035 | 0.047 | 11.037 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | M | 207 | MET | 0 | 0.012 | 0.013 | 9.909 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | M | 208 | PRO | 0 | -0.016 | -0.003 | 10.400 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | M | 209 | GLU | -1 | -0.729 | -0.863 | 12.784 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | M | 210 | LEU | 0 | -0.028 | -0.008 | 11.532 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | M | 211 | ARG | 1 | 0.843 | 0.909 | 14.848 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | M | 212 | LEU | 0 | 0.026 | 0.019 | 15.975 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | M | 213 | GLY | 0 | 0.009 | 0.010 | 18.129 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | M | 214 | LEU | 0 | 0.037 | 0.015 | 19.767 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | M | 215 | ASN | 0 | -0.023 | -0.017 | 23.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | M | 216 | ASP | -1 | -0.738 | -0.857 | 24.515 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | M | 217 | LYS | 1 | 0.851 | 0.903 | 26.567 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | M | 218 | VAL | 0 | 0.033 | 0.028 | 28.150 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | M | 219 | LEU | 0 | 0.017 | 0.009 | 24.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | M | 220 | PHE | 0 | -0.061 | -0.018 | 28.015 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | M | 221 | ASP | -1 | -0.846 | -0.938 | 31.308 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | M | 222 | ASN | 0 | -0.015 | -0.002 | 30.530 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | M | 223 | THR | 0 | -0.033 | -0.028 | 30.191 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | M | 224 | GLY | 0 | 0.018 | 0.016 | 33.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | M | 225 | ARG | 1 | 0.854 | 0.918 | 28.650 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | M | 226 | GLY | 0 | 0.088 | 0.049 | 34.651 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | M | 227 | LYS | 1 | 0.931 | 0.966 | 35.592 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | M | 228 | SER | 0 | -0.082 | -0.032 | 33.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | M | 229 | LYS | 1 | 0.927 | 0.952 | 33.611 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | M | 230 | SER | 0 | -0.008 | -0.002 | 30.016 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | M | 231 | VAL | 0 | -0.007 | 0.001 | 26.537 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | M | 232 | GLU | -1 | -0.787 | -0.881 | 28.203 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | M | 233 | LEU | 0 | -0.054 | -0.026 | 22.634 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | M | 234 | GLU | -1 | -0.747 | -0.856 | 26.318 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | M | 235 | ASP | -1 | -0.832 | -0.920 | 24.481 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | M | 236 | VAL | 0 | -0.021 | 0.008 | 20.069 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | M | 237 | LYS | 1 | 0.825 | 0.917 | 17.800 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | M | 238 | PHE | 0 | 0.022 | -0.016 | 15.012 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | M | 239 | HIS | 0 | 0.052 | 0.039 | 6.744 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | M | 240 | GLN | 0 | 0.035 | 0.010 | 9.912 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | M | 241 | CYS | 0 | -0.062 | -0.019 | 9.073 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | M | 242 | VAL | 0 | -0.069 | -0.034 | 11.212 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | M | 243 | ARG | 1 | 0.826 | 0.909 | 14.432 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | M | 244 | LEU | 0 | 0.039 | 0.019 | 17.307 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | M | 245 | SER | 0 | 0.083 | 0.045 | 19.832 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | M | 246 | ARG | 1 | 0.839 | 0.909 | 19.136 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | M | 247 | PHE | 0 | -0.008 | -0.007 | 20.599 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | M | 248 | GLU | -1 | -0.911 | -0.972 | 22.644 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | M | 249 | ASN | 0 | -0.086 | -0.041 | 25.503 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | M | 250 | ASP | -1 | -0.822 | -0.880 | 25.400 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | M | 251 | ARG | 1 | 0.828 | 0.908 | 24.357 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | M | 252 | THR | 0 | -0.077 | -0.065 | 20.660 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | M | 253 | ILE | 0 | -0.002 | 0.009 | 16.328 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | M | 254 | SER | 0 | -0.029 | -0.023 | 16.700 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | M | 255 | PHE | 0 | 0.060 | 0.004 | 10.597 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | M | 256 | ILE | 0 | 0.034 | 0.018 | 10.066 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | M | 257 | PRO | 0 | -0.040 | 0.003 | 7.477 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | M | 258 | PRO | 0 | 0.068 | 0.023 | 2.993 | -1.357 | -0.643 | 0.110 | -0.299 | -0.525 | 0.002 |
102 | M | 259 | ASP | -1 | -0.799 | -0.858 | 2.620 | -3.511 | -2.095 | 0.309 | -0.545 | -1.180 | -0.001 |
103 | M | 260 | GLY | 0 | 0.052 | 0.029 | 1.954 | -11.517 | -12.799 | 8.171 | -3.794 | -3.095 | -0.046 |
104 | M | 261 | GLU | -1 | -0.947 | -0.983 | 4.378 | 0.806 | 0.870 | -0.001 | -0.009 | -0.054 | 0.000 |
105 | M | 262 | PHE | 0 | -0.003 | -0.006 | 5.054 | 1.082 | 1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | M | 263 | GLU | -1 | -0.765 | -0.848 | 7.084 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | M | 264 | LEU | 0 | -0.034 | -0.016 | 10.611 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | M | 265 | MET | 0 | 0.011 | 0.005 | 11.824 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | M | 266 | SER | 0 | 0.020 | -0.014 | 15.337 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | M | 267 | TYR | 0 | -0.075 | -0.047 | 18.044 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | M | 268 | ARG | 1 | 0.828 | 0.885 | 21.843 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | M | 269 | LEU | 0 | -0.013 | 0.001 | 25.406 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | M | 270 | ASN | 0 | -0.043 | -0.034 | 28.617 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | M | 271 | THR | 0 | 0.023 | 0.011 | 31.554 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | M | 272 | HIS | 0 | 0.001 | -0.006 | 33.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | M | 273 | VAL | 0 | -0.015 | 0.001 | 33.625 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | M | 274 | LYS | 1 | 0.902 | 0.940 | 36.265 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | M | 275 | PRO | 0 | 0.027 | 0.024 | 35.425 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | M | 276 | LEU | 0 | 0.027 | 0.015 | 30.379 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | M | 277 | ILE | 0 | -0.002 | -0.002 | 33.232 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | M | 278 | TRP | 0 | -0.036 | -0.005 | 36.274 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | M | 279 | ILE | 0 | 0.017 | -0.002 | 38.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | M | 280 | GLU | -1 | -0.788 | -0.866 | 41.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | M | 281 | SER | 0 | 0.021 | -0.016 | 44.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | M | 282 | VAL | 0 | -0.014 | 0.013 | 46.540 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | M | 283 | ILE | 0 | 0.005 | -0.002 | 48.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | M | 284 | GLU | -1 | -0.802 | -0.897 | 51.821 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | M | 285 | LYS | 1 | 0.959 | 0.967 | 54.975 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | M | 286 | HIS | 0 | 0.024 | 0.021 | 55.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | M | 287 | SER | 0 | 0.039 | -0.005 | 57.619 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | M | 288 | HIS | 0 | 0.015 | 0.026 | 59.983 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | M | 289 | SER | 0 | -0.011 | -0.016 | 58.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | M | 290 | ARG | 1 | 0.850 | 0.931 | 53.052 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | M | 291 | ILE | 0 | -0.051 | -0.014 | 51.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | M | 292 | GLU | -1 | -0.772 | -0.915 | 51.449 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | M | 293 | TYR | 0 | 0.027 | 0.014 | 45.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | M | 294 | MET | 0 | -0.053 | -0.015 | 48.824 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | M | 295 | VAL | 0 | 0.002 | -0.003 | 43.661 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | M | 296 | LYS | 1 | 0.854 | 0.914 | 45.121 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | M | 297 | ALA | 0 | 0.013 | 0.008 | 39.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | M | 298 | LYS | 1 | 0.791 | 0.884 | 40.741 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | M | 299 | SER | 0 | -0.010 | -0.013 | 36.845 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | M | 300 | GLN | 0 | -0.016 | -0.016 | 37.506 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | M | 301 | PHE | 0 | -0.009 | 0.019 | 33.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | M | 302 | LYS | 1 | 0.950 | 0.955 | 34.869 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | M | 303 | ARG | 1 | 1.005 | 0.991 | 35.910 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | M | 304 | ARG | 1 | 0.935 | 0.989 | 33.596 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | M | 305 | SER | 0 | 0.018 | 0.018 | 31.539 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | M | 306 | THR | 0 | 0.003 | -0.016 | 31.383 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | M | 307 | ALA | 0 | 0.020 | 0.039 | 30.273 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | M | 308 | ASN | 0 | 0.005 | -0.014 | 28.401 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | M | 309 | ASN | 0 | -0.023 | -0.031 | 27.166 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | M | 310 | VAL | 0 | 0.013 | 0.025 | 29.959 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | M | 311 | GLU | -1 | -0.789 | -0.875 | 31.287 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | M | 312 | ILE | 0 | -0.011 | -0.001 | 33.547 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | M | 313 | HIS | 1 | 0.754 | 0.846 | 32.698 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | M | 314 | ILE | 0 | 0.029 | -0.005 | 36.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | M | 315 | PRO | 0 | 0.032 | 0.025 | 39.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | M | 316 | VAL | 0 | -0.033 | -0.006 | 41.849 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | M | 317 | PRO | 0 | -0.054 | -0.037 | 45.246 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | M | 318 | ASN | 0 | 0.044 | 0.028 | 44.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | M | 319 | ASP | -1 | -0.863 | -0.932 | 46.879 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | M | 320 | ALA | 0 | -0.043 | -0.013 | 48.485 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | M | 321 | ASP | -1 | -0.777 | -0.879 | 49.082 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | M | 322 | SER | 0 | -0.074 | -0.051 | 50.690 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | M | 323 | PRO | 0 | -0.003 | 0.012 | 46.519 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | M | 324 | LYS | 1 | 0.872 | 0.927 | 49.297 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | M | 325 | PHE | 0 | 0.023 | 0.008 | 43.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | M | 326 | LYS | 1 | 0.831 | 0.910 | 47.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | M | 327 | THR | 0 | 0.009 | -0.001 | 43.347 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | M | 328 | THR | 0 | -0.016 | -0.014 | 45.942 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | M | 329 | VAL | 0 | 0.018 | 0.007 | 40.246 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | M | 330 | GLY | 0 | -0.021 | 0.009 | 39.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | M | 331 | SER | 0 | -0.044 | -0.018 | 37.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | M | 332 | VAL | 0 | 0.011 | -0.015 | 39.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | M | 333 | LYS | 1 | 0.850 | 0.932 | 33.856 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | M | 334 | TRP | 0 | 0.029 | -0.001 | 40.776 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | M | 335 | VAL | 0 | -0.020 | -0.002 | 36.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | M | 336 | PRO | 0 | 0.041 | 0.028 | 39.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | M | 337 | GLU | -1 | -0.856 | -0.933 | 37.551 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | M | 338 | ASN | 0 | -0.061 | -0.046 | 34.235 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | M | 339 | SER | 0 | -0.034 | -0.008 | 38.442 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | M | 340 | GLU | -1 | -0.826 | -0.881 | 36.016 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | M | 341 | ILE | 0 | 0.001 | 0.002 | 40.899 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | M | 342 | VAL | 0 | -0.033 | -0.015 | 34.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | M | 343 | TRP | 0 | -0.015 | -0.020 | 38.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | M | 344 | SER | 0 | 0.005 | -0.001 | 34.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | M | 345 | VAL | 0 | -0.035 | -0.027 | 34.823 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | M | 346 | LYS | 1 | 1.005 | 0.993 | 32.353 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | M | 347 | SER | 0 | -0.004 | -0.006 | 32.168 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | M | 348 | PHE | 0 | -0.022 | -0.007 | 34.079 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | M | 349 | PRO | 0 | 0.039 | 0.013 | 34.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | M | 350 | GLY | 0 | 0.072 | 0.052 | 36.116 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | M | 351 | GLY | 0 | -0.047 | -0.032 | 37.249 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | M | 352 | LYS | 1 | 0.885 | 0.953 | 40.207 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | M | 353 | GLU | -1 | -0.777 | -0.888 | 41.829 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | M | 354 | TYR | 0 | -0.004 | 0.006 | 39.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | M | 355 | LEU | 0 | 0.022 | 0.007 | 44.321 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | M | 356 | MET | 0 | -0.016 | 0.019 | 42.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | M | 357 | ARG | 1 | 0.851 | 0.924 | 46.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | M | 358 | ALA | 0 | 0.013 | 0.002 | 46.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | M | 359 | HIS | 0 | 0.037 | 0.037 | 48.613 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | M | 360 | PHE | 0 | 0.033 | 0.004 | 45.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | M | 361 | GLY | 0 | -0.015 | -0.005 | 51.785 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | M | 362 | LEU | 0 | 0.023 | 0.030 | 51.979 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | M | 373 | LYS | 1 | 0.967 | 0.975 | 44.358 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | M | 374 | PRO | 0 | -0.011 | -0.016 | 38.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | M | 375 | PRO | 0 | -0.012 | -0.014 | 37.647 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | M | 376 | ILE | 0 | 0.026 | 0.034 | 38.229 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | M | 377 | SER | 0 | -0.026 | -0.001 | 33.330 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | M | 378 | VAL | 0 | -0.018 | -0.014 | 32.321 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | M | 379 | LYS | 1 | 0.938 | 0.979 | 28.231 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | M | 380 | PHE | 0 | 0.018 | -0.007 | 28.303 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | M | 381 | GLU | -1 | -0.837 | -0.907 | 22.263 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | M | 382 | ILE | 0 | -0.046 | -0.014 | 26.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | M | 383 | PRO | 0 | 0.016 | 0.015 | 24.182 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | M | 384 | TYR | 0 | -0.020 | -0.024 | 23.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | M | 385 | PHE | 0 | -0.056 | -0.029 | 25.559 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | M | 386 | THR | 0 | -0.022 | 0.008 | 24.140 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | M | 387 | THR | 0 | -0.023 | -0.024 | 26.743 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | M | 388 | SER | 0 | -0.019 | -0.048 | 25.470 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | M | 389 | GLY | 0 | -0.022 | 0.002 | 28.462 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | M | 390 | ILE | 0 | -0.019 | 0.003 | 21.618 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | M | 391 | GLN | 0 | -0.021 | -0.023 | 24.146 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | M | 392 | VAL | 0 | 0.024 | 0.001 | 18.524 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | M | 393 | ARG | 1 | 0.866 | 0.935 | 21.795 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | M | 394 | TYR | 0 | -0.018 | -0.008 | 20.916 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | M | 395 | LEU | 0 | 0.026 | 0.018 | 13.610 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | M | 396 | LYS | 1 | 0.937 | 0.981 | 18.249 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | M | 397 | ILE | 0 | 0.053 | 0.022 | 14.579 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | M | 398 | ILE | 0 | -0.040 | -0.030 | 16.670 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | M | 399 | GLU | -1 | -0.750 | -0.843 | 14.065 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | M | 400 | LYS | 1 | 0.907 | 0.945 | 16.622 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | M | 401 | SER | 0 | -0.032 | -0.038 | 17.232 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | M | 402 | GLY | 0 | -0.010 | 0.003 | 19.688 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | M | 403 | TYR | 0 | -0.068 | -0.047 | 12.697 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | M | 404 | GLN | 0 | 0.020 | 0.005 | 19.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | M | 405 | ALA | 0 | -0.013 | -0.020 | 15.700 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | M | 406 | LEU | 0 | -0.010 | 0.001 | 16.796 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | M | 407 | PRO | 0 | -0.018 | 0.006 | 16.077 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | M | 408 | TRP | 0 | -0.012 | -0.017 | 15.993 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | M | 409 | VAL | 0 | -0.024 | -0.021 | 16.658 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | M | 410 | ARG | 1 | 0.825 | 0.901 | 16.803 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | M | 411 | TYR | 0 | 0.048 | 0.025 | 19.420 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | M | 412 | ILE | 0 | 0.002 | 0.004 | 19.016 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | M | 413 | THR | 0 | -0.001 | 0.010 | 22.609 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | M | 414 | GLN | 0 | -0.043 | -0.041 | 20.585 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | M | 415 | ASN | 0 | -0.034 | -0.017 | 25.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | M | 416 | GLY | 0 | 0.063 | 0.037 | 25.252 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | M | 417 | ASP | -1 | -0.826 | -0.883 | 26.148 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | M | 418 | TYR | 0 | -0.019 | -0.013 | 29.102 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | M | 419 | GLN | 0 | -0.041 | -0.059 | 32.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | M | 420 | LEU | 0 | -0.006 | -0.014 | 35.501 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | M | 421 | ARG | 1 | 0.927 | 0.961 | 39.263 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | M | 422 | THR | 0 | 0.038 | 0.025 | 41.819 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | M | 423 | GLN | 0 | -0.021 | -0.004 | 44.609 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |