![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 2NKMR
Calculation Name: 3MC8-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MC8
Chain ID: A
UniProt ID: Q8YUR6
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 | 257 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2785599.968084 |
---|---|
FMO2-HF: Nuclear repulsion | 2687432.229994 |
FMO2-HF: Total energy | -98167.73809 |
FMO2-MP2: Total energy | -98461.670168 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032353/ligand_interaction/ligand_F032353.png)
Ligand Interaction
![ligand interaction](./Kdata/F032353/ligand_interaction/ligand_interaction_F032353.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:217:THR)
Summations of interaction energy for
fragment #1(A:217:THR)
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. |
-0.158 | 2.335 | -0.015 | -1.377 | -1.101 | 0.005 |
Interaction energy analysis for fragmet #1(A:217:THR)
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 | 219 | PRO | 0 | -0.005 | -0.003 | 3.887 | 0.842 | 3.335 | -0.015 | -1.377 | -1.101 | 0.005 |
4 | A | 220 | ARG | 1 | 0.861 | 0.922 | 6.312 | -1.386 | -1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 221 | VAL | 0 | -0.002 | -0.003 | 7.912 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 222 | LEU | 0 | -0.019 | -0.008 | 11.652 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 223 | VAL | 0 | 0.000 | 0.007 | 14.932 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 224 | SER | 0 | -0.039 | -0.007 | 17.698 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 225 | GLU | -1 | -0.797 | -0.891 | 21.077 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 226 | VAL | 0 | -0.013 | -0.019 | 21.027 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 227 | LEU | 0 | -0.022 | 0.007 | 23.567 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 228 | VAL | 0 | 0.025 | 0.013 | 24.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 229 | ARG | 1 | 0.835 | 0.915 | 26.011 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 230 | PRO | 0 | 0.023 | 0.022 | 28.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 231 | GLN | 0 | 0.000 | 0.009 | 26.998 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 232 | SER | 0 | -0.054 | -0.044 | 30.454 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 233 | GLY | 0 | 0.016 | 0.012 | 34.283 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 234 | GLN | 0 | -0.029 | -0.027 | 36.160 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 235 | LEU | 0 | 0.016 | 0.012 | 30.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 236 | THR | 0 | -0.031 | -0.033 | 34.836 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 237 | PRO | 0 | 0.085 | 0.031 | 35.037 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 238 | GLU | -1 | -0.824 | -0.877 | 34.633 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 239 | LEU | 0 | -0.002 | -0.005 | 32.713 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 240 | GLU | -1 | -0.845 | -0.915 | 30.279 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 241 | THR | 0 | -0.046 | -0.039 | 29.694 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 242 | GLN | 0 | -0.014 | -0.005 | 29.869 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 243 | VAL | 0 | -0.013 | 0.006 | 24.694 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 244 | TYR | 0 | -0.059 | -0.070 | 25.304 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 245 | ASN | 0 | -0.075 | -0.031 | 26.332 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 246 | VAL | 0 | -0.071 | -0.027 | 23.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 247 | ILE | 0 | -0.058 | -0.004 | 20.709 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 248 | ARG | 1 | 0.873 | 0.917 | 16.524 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 249 | THR | 0 | -0.072 | -0.060 | 17.048 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 250 | GLN | 0 | 0.018 | 0.003 | 18.378 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 251 | PRO | 0 | 0.028 | 0.012 | 19.423 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 252 | GLY | 0 | 0.007 | 0.020 | 19.978 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 253 | ARG | 1 | 0.861 | 0.935 | 16.645 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 254 | THR | 0 | 0.020 | 0.014 | 11.509 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 255 | THR | 0 | 0.031 | 0.011 | 12.379 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 256 | THR | 0 | 0.015 | -0.002 | 7.030 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 257 | ARG | 1 | 0.955 | 0.981 | 8.688 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 258 | SER | 0 | -0.022 | -0.041 | 6.908 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 259 | GLN | 0 | 0.049 | 0.045 | 9.687 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 260 | LEU | 0 | 0.008 | 0.008 | 12.298 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 261 | GLN | 0 | 0.006 | 0.001 | 12.500 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 262 | GLU | -1 | -0.886 | -0.936 | 12.813 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 263 | ASP | -1 | -0.701 | -0.830 | 15.693 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 264 | ILE | 0 | -0.014 | -0.011 | 16.917 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 265 | ASN | 0 | -0.037 | -0.030 | 16.895 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 266 | ALA | 0 | -0.017 | 0.002 | 19.856 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 267 | ILE | 0 | 0.030 | 0.017 | 21.746 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 268 | PHE | 0 | 0.003 | 0.010 | 21.978 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 269 | GLY | 0 | -0.056 | -0.023 | 23.985 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 270 | THR | 0 | -0.050 | -0.043 | 25.530 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 271 | GLY | 0 | -0.017 | 0.002 | 28.422 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 272 | PHE | 0 | 0.016 | 0.002 | 30.285 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 273 | PHE | 0 | -0.020 | -0.013 | 27.766 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 274 | SER | 0 | 0.000 | 0.003 | 29.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 275 | ASN | 0 | -0.078 | -0.069 | 25.056 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 276 | VAL | 0 | -0.008 | 0.013 | 22.055 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 277 | GLN | 0 | 0.000 | 0.009 | 20.958 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 278 | ALA | 0 | 0.022 | 0.007 | 17.801 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 279 | SER | 0 | -0.020 | -0.004 | 19.075 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 280 | PRO | 0 | -0.027 | -0.009 | 15.896 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 281 | GLU | -1 | -0.744 | -0.868 | 18.833 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 282 | ASP | -1 | -0.918 | -0.951 | 16.374 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 283 | THR | 0 | -0.034 | -0.035 | 19.413 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 284 | PRO | 0 | -0.003 | -0.024 | 20.363 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 285 | LEU | 0 | -0.022 | 0.004 | 21.415 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 286 | GLY | 0 | 0.011 | 0.015 | 17.553 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 287 | VAL | 0 | -0.001 | 0.012 | 15.844 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 288 | ARG | 1 | 0.776 | 0.863 | 18.489 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 289 | VAL | 0 | -0.023 | -0.027 | 17.458 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 290 | SER | 0 | 0.003 | 0.001 | 20.448 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 291 | PHE | 0 | 0.015 | -0.001 | 18.840 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 292 | ILE | 0 | -0.036 | -0.018 | 23.261 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 293 | VAL | 0 | 0.015 | 0.006 | 25.134 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 294 | GLN | 0 | 0.060 | 0.052 | 27.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 295 | PRO | 0 | 0.037 | 0.006 | 30.475 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 296 | ASN | 0 | -0.021 | -0.005 | 32.112 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 297 | PRO | 0 | 0.038 | 0.014 | 34.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 298 | VAL | 0 | -0.025 | -0.012 | 38.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 299 | LEU | 0 | -0.016 | 0.004 | 40.695 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 300 | SER | 0 | -0.069 | -0.056 | 42.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 301 | LYS | 1 | 0.816 | 0.877 | 44.869 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 302 | VAL | 0 | 0.030 | 0.021 | 41.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 303 | GLU | -1 | -0.921 | -0.946 | 43.727 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 304 | ILE | 0 | 0.008 | 0.000 | 43.711 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 305 | GLN | 0 | 0.000 | 0.004 | 43.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 306 | ALA | 0 | 0.030 | 0.016 | 44.323 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 307 | ASN | 0 | -0.029 | -0.022 | 45.751 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 308 | PRO | 0 | 0.005 | 0.037 | 42.354 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 309 | GLY | 0 | -0.001 | -0.008 | 43.585 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 310 | THR | 0 | -0.060 | -0.060 | 46.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 311 | ASN | 0 | -0.004 | -0.011 | 49.439 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 312 | VAL | 0 | -0.007 | 0.011 | 50.618 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 313 | PRO | 0 | 0.005 | 0.011 | 51.003 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 314 | SER | 0 | 0.002 | -0.035 | 49.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 315 | VAL | 0 | -0.073 | -0.031 | 51.051 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 316 | LEU | 0 | 0.003 | 0.003 | 48.701 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 317 | PRO | 0 | 0.006 | 0.013 | 52.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 318 | GLN | 0 | 0.052 | 0.020 | 51.924 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 319 | ALA | 0 | -0.013 | -0.002 | 51.613 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 320 | THR | 0 | 0.020 | -0.009 | 48.380 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 321 | ALA | 0 | 0.028 | 0.020 | 46.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 322 | ASP | -1 | -0.725 | -0.834 | 47.420 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 323 | GLU | -1 | -0.932 | -0.945 | 49.649 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 324 | ILE | 0 | -0.021 | 0.018 | 44.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 325 | PHE | 0 | 0.027 | 0.007 | 40.680 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 326 | ARG | 1 | 0.889 | 0.938 | 45.242 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 327 | ALA | 0 | -0.009 | 0.002 | 45.870 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 328 | GLN | 0 | -0.023 | -0.028 | 40.497 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 329 | TYR | 0 | -0.023 | -0.027 | 42.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 330 | GLY | 0 | -0.010 | -0.002 | 45.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 331 | LYS | 1 | 0.849 | 0.923 | 41.336 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 332 | ILE | 0 | -0.016 | 0.005 | 34.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 333 | LEU | 0 | 0.024 | 0.008 | 36.154 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 334 | ASN | 0 | 0.012 | 0.015 | 33.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 335 | LEU | 0 | 0.004 | -0.020 | 30.316 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 336 | ARG | 1 | 0.912 | 0.955 | 26.702 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 337 | ASP | -1 | -0.832 | -0.907 | 33.691 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 338 | LEU | 0 | -0.005 | 0.010 | 35.494 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 339 | GLN | 0 | 0.025 | -0.001 | 32.371 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 340 | GLU | -1 | -0.795 | -0.869 | 36.213 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 341 | GLY | 0 | 0.054 | 0.023 | 38.515 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 342 | ILE | 0 | 0.003 | -0.004 | 36.784 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 343 | LYS | 1 | 0.792 | 0.894 | 37.745 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 344 | GLU | -1 | -0.935 | -0.967 | 40.334 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 345 | LEU | 0 | -0.024 | -0.015 | 42.690 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 346 | THR | 0 | -0.025 | -0.036 | 40.284 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 347 | LYS | 1 | 0.847 | 0.914 | 43.474 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 348 | ARG | 1 | 0.837 | 0.904 | 45.672 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 349 | TYR | 0 | -0.022 | -0.037 | 45.472 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 350 | GLN | 0 | -0.014 | -0.013 | 42.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 351 | ASP | -1 | -0.841 | -0.896 | 47.827 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 352 | GLN | 0 | -0.016 | -0.011 | 50.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 353 | GLY | 0 | 0.028 | 0.028 | 51.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 354 | TYR | 0 | -0.005 | 0.015 | 49.138 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 355 | VAL | 0 | -0.042 | -0.051 | 46.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 356 | LEU | 0 | -0.010 | 0.006 | 43.936 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 357 | ALA | 0 | -0.033 | 0.006 | 43.239 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 358 | ASN | 0 | -0.013 | -0.013 | 36.810 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 359 | VAL | 0 | 0.012 | 0.009 | 36.761 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 360 | VAL | 0 | -0.037 | -0.016 | 36.512 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 361 | GLY | 0 | 0.007 | 0.000 | 32.934 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 362 | ALA | 0 | -0.005 | -0.003 | 30.871 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 363 | PRO | 0 | 0.006 | -0.009 | 32.932 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 364 | GLN | 0 | -0.013 | 0.012 | 34.715 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 365 | VAL | 0 | -0.003 | -0.008 | 35.268 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 366 | SER | 0 | -0.008 | -0.012 | 37.221 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 367 | GLU | -1 | -0.903 | -0.959 | 39.031 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 368 | ASN | 0 | -0.026 | -0.015 | 40.525 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 369 | GLY | 0 | 0.047 | 0.042 | 41.089 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 370 | VAL | 0 | -0.044 | -0.002 | 42.125 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 371 | VAL | 0 | 0.010 | -0.002 | 38.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 372 | THR | 0 | -0.017 | -0.018 | 40.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 373 | LEU | 0 | -0.033 | -0.025 | 38.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 374 | GLN | 0 | 0.032 | 0.014 | 38.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 375 | VAL | 0 | -0.002 | -0.005 | 40.074 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 376 | ALA | 0 | 0.020 | 0.026 | 41.702 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 377 | GLU | -1 | -0.714 | -0.829 | 43.406 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 378 | GLY | 0 | 0.049 | 0.022 | 45.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 379 | VAL | 0 | -0.033 | -0.011 | 46.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 380 | VAL | 0 | 0.015 | 0.010 | 48.010 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 381 | GLU | -1 | -0.810 | -0.872 | 46.611 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 382 | ASN | 0 | -0.027 | -0.033 | 50.100 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 383 | ILE | 0 | -0.006 | 0.001 | 52.245 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 384 | SER | 0 | -0.047 | -0.010 | 53.528 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 385 | VAL | 0 | 0.003 | 0.002 | 56.069 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 386 | ARG | 1 | 0.851 | 0.922 | 52.356 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 387 | PHE | 0 | 0.027 | 0.016 | 56.715 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 388 | ARG | 1 | 0.791 | 0.882 | 51.326 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 389 | ASN | 0 | 0.034 | 0.017 | 57.487 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 390 | LYS | 1 | 0.840 | 0.896 | 58.302 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 391 | GLU | -1 | -0.890 | -0.944 | 56.484 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 392 | GLY | 0 | 0.012 | 0.021 | 53.805 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 393 | GLN | 0 | -0.033 | -0.017 | 51.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 394 | ASP | -1 | -0.771 | -0.888 | 52.420 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 395 | VAL | 0 | -0.027 | -0.010 | 54.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 396 | ASN | 0 | 0.016 | 0.002 | 56.749 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 397 | GLU | -1 | -0.864 | -0.944 | 58.116 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 398 | GLN | 0 | -0.105 | -0.036 | 59.522 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 399 | GLY | 0 | 0.004 | 0.000 | 56.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 400 | GLN | 0 | -0.034 | -0.009 | 57.699 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 401 | PRO | 0 | 0.001 | 0.002 | 56.909 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 402 | ILE | 0 | -0.029 | -0.010 | 58.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 403 | ARG | 1 | 0.901 | 0.938 | 59.224 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 404 | GLY | 0 | 0.034 | 0.036 | 61.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 405 | ARG | 1 | 0.850 | 0.913 | 64.432 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 406 | THR | 0 | -0.061 | -0.049 | 66.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 407 | GLN | 0 | -0.002 | -0.015 | 65.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 408 | ASP | -1 | -0.820 | -0.921 | 60.888 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 409 | TYR | 0 | -0.001 | 0.002 | 63.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 410 | ILE | 0 | -0.030 | -0.021 | 66.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 411 | ILE | 0 | 0.008 | 0.016 | 60.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 412 | THR | 0 | 0.023 | -0.018 | 60.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 413 | ARG | 1 | 0.805 | 0.899 | 62.707 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 414 | GLU | -1 | -0.843 | -0.897 | 64.895 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 415 | VAL | 0 | -0.044 | -0.005 | 58.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 416 | GLU | -1 | -0.853 | -0.928 | 61.481 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 417 | LEU | 0 | -0.022 | 0.002 | 53.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 418 | LYS | 1 | 0.791 | 0.869 | 57.133 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 419 | PRO | 0 | 0.035 | 0.007 | 53.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 420 | GLY | 0 | -0.024 | -0.001 | 52.745 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 421 | GLN | 0 | 0.007 | 0.006 | 53.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 422 | VAL | 0 | 0.002 | 0.010 | 49.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 423 | PHE | 0 | 0.023 | 0.005 | 49.209 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 424 | ASN | 0 | -0.017 | -0.041 | 50.614 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 425 | ARG | 1 | 0.981 | 0.997 | 48.880 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 426 | ASN | 0 | -0.006 | 0.005 | 52.897 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 427 | THR | 0 | 0.021 | 0.009 | 56.074 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 428 | VAL | 0 | 0.041 | 0.022 | 53.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 429 | GLN | 0 | 0.005 | -0.007 | 54.017 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 430 | LYS | 1 | 0.881 | 0.948 | 57.790 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 431 | ASP | -1 | -0.746 | -0.864 | 59.126 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 432 | LEU | 0 | -0.025 | -0.006 | 55.662 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 433 | GLN | 0 | 0.020 | 0.009 | 60.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 434 | ARG | 1 | 0.760 | 0.874 | 63.285 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 435 | VAL | 0 | 0.027 | 0.014 | 61.638 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 436 | PHE | 0 | -0.034 | -0.007 | 63.175 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 437 | GLY | 0 | -0.001 | -0.001 | 65.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 438 | THR | 0 | -0.051 | -0.034 | 67.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 439 | GLY | 0 | 0.008 | 0.010 | 68.967 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 440 | LEU | 0 | -0.023 | -0.022 | 68.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 441 | PHE | 0 | -0.017 | -0.024 | 63.715 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 442 | GLU | -1 | -0.807 | -0.900 | 63.633 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 443 | ASP | -1 | -0.843 | -0.919 | 57.613 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 444 | VAL | 0 | -0.040 | -0.022 | 59.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 445 | ASN | 0 | -0.046 | -0.026 | 53.656 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 446 | VAL | 0 | -0.006 | -0.013 | 51.836 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 447 | SER | 0 | 0.013 | 0.021 | 48.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 448 | LEU | 0 | -0.056 | -0.033 | 46.354 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 449 | ASP | -1 | -0.872 | -0.928 | 44.496 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 450 | PRO | 0 | -0.005 | -0.008 | 40.642 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 451 | GLY | 0 | -0.005 | 0.007 | 42.881 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 452 | THR | 0 | -0.057 | -0.068 | 42.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 453 | ASP | -1 | -0.851 | -0.884 | 42.563 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 454 | PRO | 0 | -0.004 | -0.021 | 38.162 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 455 | THR | 0 | -0.077 | -0.047 | 40.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 456 | LYS | 1 | 0.814 | 0.909 | 41.758 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 457 | VAL | 0 | -0.010 | -0.001 | 43.987 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 458 | ASN | 0 | -0.018 | -0.008 | 46.277 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 459 | VAL | 0 | 0.016 | -0.001 | 48.494 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 460 | VAL | 0 | 0.014 | 0.012 | 50.437 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 461 | VAL | 0 | 0.015 | 0.001 | 52.902 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 462 | ASN | 0 | 0.006 | 0.003 | 51.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 463 | VAL | 0 | -0.010 | -0.004 | 56.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 464 | VAL | 0 | 0.024 | 0.030 | 59.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 465 | GLU | -1 | -0.757 | -0.864 | 61.576 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 466 | ARG | 1 | 0.782 | 0.898 | 65.251 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 467 | SER | 0 | 0.042 | 0.020 | 67.603 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 468 | LEU | 0 | 0.001 | -0.011 | 69.309 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 469 | GLU | -1 | -0.888 | -0.947 | 70.629 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 470 | HIS | 0 | 0.039 | 0.033 | 66.314 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 471 | HIS | 0 | -0.064 | -0.035 | 70.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 472 | HIS | 0 | -0.036 | 0.002 | 73.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 473 | HIS | 0 | -0.045 | -0.011 | 69.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |