![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 76JKK
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 | OptHSide |
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 | -2782555.468467 |
---|---|
FMO2-HF: Nuclear repulsion | 2684388.567452 |
FMO2-HF: Total energy | -98166.901015 |
FMO2-MP2: Total energy | -98460.774011 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F032354/ligand_interaction/ligand_F032354.png)
Ligand Interaction
![ligand interaction](./Kdata/F032354/ligand_interaction/ligand_interaction_F032354.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. |
0.156 | 2.753 | -0.028 | -1.332 | -1.237 | 0.006 |
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 | 0.001 | 3.814 | 0.492 | 3.089 | -0.028 | -1.332 | -1.237 | 0.006 |
4 | A | 220 | ARG | 1 | 0.864 | 0.917 | 6.187 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 221 | VAL | 0 | 0.010 | 0.004 | 8.451 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 222 | LEU | 0 | 0.002 | 0.013 | 12.164 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 223 | VAL | 0 | 0.014 | 0.018 | 15.401 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 224 | SER | 0 | -0.065 | -0.018 | 18.139 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 225 | GLU | -1 | -0.795 | -0.907 | 21.530 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 226 | VAL | 0 | -0.013 | -0.016 | 21.157 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 227 | LEU | 0 | -0.021 | 0.007 | 23.758 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 228 | VAL | 0 | 0.022 | 0.010 | 25.172 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 229 | ARG | 1 | 0.935 | 0.977 | 26.456 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 230 | PRO | 0 | 0.031 | 0.024 | 29.090 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 231 | GLN | 0 | 0.017 | 0.015 | 27.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 232 | SER | 0 | -0.047 | -0.026 | 30.757 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 233 | GLY | 0 | 0.018 | 0.020 | 34.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 234 | GLN | 0 | -0.025 | -0.030 | 36.446 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 235 | LEU | 0 | 0.007 | 0.001 | 30.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 236 | THR | 0 | -0.036 | -0.040 | 35.348 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 237 | PRO | 0 | 0.104 | 0.034 | 35.321 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 238 | GLU | -1 | -0.840 | -0.886 | 35.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 239 | LEU | 0 | -0.014 | -0.010 | 32.586 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 240 | GLU | -1 | -0.853 | -0.921 | 30.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 241 | THR | 0 | -0.037 | -0.039 | 29.927 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 242 | GLN | 0 | -0.040 | -0.012 | 30.111 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 243 | VAL | 0 | 0.001 | -0.007 | 25.106 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 244 | TYR | 0 | -0.058 | -0.041 | 25.446 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 245 | ASN | 0 | -0.077 | -0.021 | 26.096 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 246 | VAL | 0 | -0.052 | -0.024 | 23.933 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 247 | ILE | 0 | -0.048 | 0.007 | 20.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 248 | ARG | 1 | 0.922 | 0.937 | 17.751 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 249 | THR | 0 | -0.076 | -0.056 | 17.345 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 250 | GLN | 0 | 0.018 | -0.001 | 18.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 251 | PRO | 0 | 0.009 | 0.005 | 19.806 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 252 | GLY | 0 | 0.005 | 0.011 | 20.383 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 253 | ARG | 1 | 0.882 | 0.955 | 16.622 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 254 | THR | 0 | 0.009 | -0.004 | 11.859 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 255 | THR | 0 | 0.006 | -0.001 | 12.319 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 256 | THR | 0 | 0.008 | -0.002 | 6.925 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 257 | ARG | 1 | 1.013 | 1.001 | 8.886 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 258 | SER | 0 | -0.029 | -0.053 | 7.164 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 259 | GLN | 0 | 0.069 | 0.057 | 9.931 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 260 | LEU | 0 | 0.000 | 0.007 | 12.252 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 261 | GLN | 0 | -0.038 | -0.024 | 12.917 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 262 | GLU | -1 | -0.947 | -0.973 | 12.145 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 263 | ASP | -1 | -0.699 | -0.833 | 15.876 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 264 | ILE | 0 | -0.010 | -0.012 | 17.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 265 | ASN | 0 | -0.026 | -0.013 | 16.921 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 266 | ALA | 0 | -0.007 | 0.003 | 20.168 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 267 | ILE | 0 | 0.031 | 0.026 | 22.101 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 268 | PHE | 0 | -0.003 | 0.006 | 21.940 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 269 | GLY | 0 | -0.052 | -0.025 | 24.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 270 | THR | 0 | -0.038 | -0.036 | 26.139 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 271 | GLY | 0 | -0.035 | -0.013 | 28.786 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 272 | PHE | 0 | -0.004 | -0.009 | 30.840 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 273 | PHE | 0 | -0.011 | -0.008 | 28.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 274 | SER | 0 | 0.024 | 0.020 | 29.284 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 275 | ASN | 0 | -0.067 | -0.061 | 25.176 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 276 | VAL | 0 | -0.002 | 0.010 | 22.265 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 277 | GLN | 0 | -0.018 | 0.003 | 21.339 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 278 | ALA | 0 | 0.031 | 0.014 | 17.782 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 279 | SER | 0 | -0.025 | -0.014 | 19.016 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 280 | PRO | 0 | -0.045 | -0.015 | 15.974 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 281 | GLU | -1 | -0.870 | -0.932 | 19.017 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 282 | ASP | -1 | -0.898 | -0.951 | 16.227 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 283 | THR | 0 | -0.051 | -0.046 | 19.228 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 284 | PRO | 0 | -0.002 | -0.021 | 20.149 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 285 | LEU | 0 | -0.009 | 0.003 | 21.260 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 286 | GLY | 0 | 0.002 | 0.018 | 18.062 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 287 | VAL | 0 | 0.000 | 0.011 | 15.674 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 288 | ARG | 1 | 0.788 | 0.876 | 18.615 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 289 | VAL | 0 | -0.023 | -0.011 | 17.560 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 290 | SER | 0 | 0.005 | -0.004 | 20.555 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 291 | PHE | 0 | 0.001 | -0.008 | 18.883 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 292 | ILE | 0 | -0.032 | -0.007 | 23.567 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 293 | VAL | 0 | 0.030 | 0.013 | 25.606 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 294 | GLN | 0 | 0.041 | 0.019 | 27.799 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 295 | PRO | 0 | 0.001 | -0.009 | 30.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 296 | ASN | 0 | -0.033 | -0.015 | 32.186 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 297 | PRO | 0 | 0.047 | 0.023 | 34.787 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 298 | VAL | 0 | -0.020 | -0.024 | 38.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 299 | LEU | 0 | -0.017 | -0.014 | 40.951 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 300 | SER | 0 | -0.051 | -0.039 | 42.397 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 301 | LYS | 1 | 0.817 | 0.884 | 45.069 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 302 | VAL | 0 | 0.038 | 0.020 | 41.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 303 | GLU | -1 | -0.954 | -0.980 | 43.896 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 304 | ILE | 0 | -0.019 | -0.016 | 43.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 305 | GLN | 0 | 0.001 | -0.002 | 43.780 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 306 | ALA | 0 | 0.014 | 0.007 | 44.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 307 | ASN | 0 | -0.034 | -0.029 | 45.770 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 308 | PRO | 0 | 0.022 | 0.055 | 42.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 309 | GLY | 0 | 0.004 | -0.013 | 44.172 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 310 | THR | 0 | -0.049 | -0.053 | 46.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 311 | ASN | 0 | -0.003 | -0.009 | 49.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 312 | VAL | 0 | -0.027 | 0.002 | 50.686 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 313 | PRO | 0 | 0.024 | 0.017 | 50.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 314 | SER | 0 | 0.014 | -0.027 | 49.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 315 | VAL | 0 | -0.083 | -0.030 | 50.962 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 316 | LEU | 0 | 0.013 | -0.002 | 48.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 317 | PRO | 0 | 0.010 | 0.008 | 52.590 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 318 | GLN | 0 | 0.065 | 0.032 | 52.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 319 | ALA | 0 | -0.047 | -0.011 | 51.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 320 | THR | 0 | 0.037 | 0.004 | 48.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 321 | ALA | 0 | 0.072 | 0.029 | 46.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 322 | ASP | -1 | -0.795 | -0.860 | 47.392 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 323 | GLU | -1 | -0.935 | -0.969 | 49.541 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 324 | ILE | 0 | -0.049 | -0.008 | 44.502 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 325 | PHE | 0 | 0.025 | 0.006 | 40.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 326 | ARG | 1 | 0.968 | 0.992 | 45.209 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 327 | ALA | 0 | -0.007 | 0.017 | 46.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 328 | GLN | 0 | -0.030 | -0.035 | 40.535 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 329 | TYR | 0 | -0.058 | -0.058 | 43.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 330 | GLY | 0 | -0.020 | 0.003 | 45.588 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 331 | LYS | 1 | 0.905 | 0.931 | 41.783 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 332 | ILE | 0 | -0.035 | 0.031 | 34.978 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 333 | LEU | 0 | 0.027 | 0.008 | 35.951 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 334 | ASN | 0 | 0.037 | 0.021 | 33.837 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 335 | LEU | 0 | 0.012 | -0.008 | 30.317 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 336 | ARG | 1 | 0.938 | 0.968 | 27.028 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 337 | ASP | -1 | -0.828 | -0.900 | 33.735 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 338 | LEU | 0 | -0.027 | -0.005 | 35.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 339 | GLN | 0 | 0.006 | -0.012 | 32.659 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 340 | GLU | -1 | -0.780 | -0.867 | 36.222 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 341 | GLY | 0 | 0.041 | 0.025 | 38.497 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 342 | ILE | 0 | -0.028 | -0.025 | 36.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 343 | LYS | 1 | 0.814 | 0.906 | 37.486 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 344 | GLU | -1 | -0.923 | -0.960 | 40.281 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 345 | LEU | 0 | -0.011 | -0.013 | 42.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 346 | THR | 0 | -0.046 | -0.025 | 40.211 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 347 | LYS | 1 | 0.862 | 0.910 | 43.395 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 348 | ARG | 1 | 0.848 | 0.921 | 45.532 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 349 | TYR | 0 | -0.031 | -0.052 | 45.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 350 | GLN | 0 | -0.020 | -0.011 | 42.152 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 351 | ASP | -1 | -0.831 | -0.881 | 47.859 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 352 | GLN | 0 | -0.057 | -0.028 | 50.768 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 353 | GLY | 0 | -0.006 | 0.002 | 51.001 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 354 | TYR | 0 | 0.016 | 0.018 | 48.882 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 355 | VAL | 0 | -0.023 | -0.041 | 46.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 356 | LEU | 0 | -0.006 | 0.010 | 43.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 357 | ALA | 0 | -0.032 | 0.012 | 43.051 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 358 | ASN | 0 | 0.000 | -0.014 | 37.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 359 | VAL | 0 | -0.007 | 0.008 | 37.169 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 360 | VAL | 0 | -0.012 | 0.000 | 36.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 361 | GLY | 0 | -0.015 | -0.009 | 33.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 362 | ALA | 0 | -0.011 | -0.003 | 30.923 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 363 | PRO | 0 | 0.011 | -0.008 | 33.068 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 364 | GLN | 0 | -0.007 | 0.013 | 34.377 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 365 | VAL | 0 | 0.006 | -0.001 | 35.150 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 366 | SER | 0 | 0.015 | 0.018 | 37.067 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 367 | GLU | -1 | -0.898 | -0.961 | 38.964 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 368 | ASN | 0 | -0.026 | -0.023 | 40.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 369 | GLY | 0 | 0.035 | 0.044 | 40.745 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 370 | VAL | 0 | -0.069 | -0.034 | 41.811 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 371 | VAL | 0 | 0.018 | 0.006 | 38.395 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 372 | THR | 0 | 0.001 | 0.011 | 39.960 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 373 | LEU | 0 | -0.039 | -0.020 | 38.653 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 374 | GLN | 0 | 0.035 | 0.023 | 38.992 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 375 | VAL | 0 | 0.000 | -0.010 | 40.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 376 | ALA | 0 | 0.011 | 0.017 | 41.451 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 377 | GLU | -1 | -0.720 | -0.839 | 43.281 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 378 | GLY | 0 | 0.071 | 0.030 | 45.937 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 379 | VAL | 0 | -0.043 | -0.006 | 46.793 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 380 | VAL | 0 | 0.007 | 0.003 | 48.030 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 381 | GLU | -1 | -0.791 | -0.895 | 46.846 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 382 | ASN | 0 | -0.022 | -0.022 | 50.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 383 | ILE | 0 | -0.007 | 0.010 | 52.255 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 384 | SER | 0 | -0.050 | -0.011 | 53.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 385 | VAL | 0 | 0.016 | 0.008 | 56.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 386 | ARG | 1 | 0.883 | 0.935 | 52.553 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 387 | PHE | 0 | 0.005 | 0.003 | 56.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 388 | ARG | 1 | 0.828 | 0.914 | 50.884 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 389 | ASN | 0 | 0.038 | 0.018 | 57.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 390 | LYS | 1 | 0.847 | 0.899 | 57.951 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 391 | GLU | -1 | -0.876 | -0.936 | 56.120 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 392 | GLY | 0 | -0.006 | 0.017 | 53.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 393 | GLN | 0 | -0.055 | -0.032 | 51.773 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 394 | ASP | -1 | -0.786 | -0.904 | 52.563 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 395 | VAL | 0 | -0.029 | -0.011 | 54.298 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 396 | ASN | 0 | -0.011 | -0.021 | 56.910 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 397 | GLU | -1 | -0.873 | -0.941 | 57.931 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 398 | GLN | 0 | -0.097 | -0.032 | 59.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 399 | GLY | 0 | 0.008 | -0.007 | 57.195 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 400 | GLN | 0 | -0.030 | -0.007 | 57.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 401 | PRO | 0 | 0.012 | 0.022 | 57.262 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 402 | ILE | 0 | -0.026 | -0.006 | 58.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 403 | ARG | 1 | 0.911 | 0.943 | 59.445 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 404 | GLY | 0 | 0.032 | 0.031 | 62.095 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 405 | ARG | 1 | 0.894 | 0.938 | 64.630 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 406 | THR | 0 | -0.065 | -0.052 | 66.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 407 | GLN | 0 | -0.004 | -0.008 | 65.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 408 | ASP | -1 | -0.793 | -0.904 | 60.935 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 409 | TYR | 0 | -0.024 | -0.020 | 63.889 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 410 | ILE | 0 | -0.028 | -0.018 | 66.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 411 | ILE | 0 | 0.019 | 0.021 | 60.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 412 | THR | 0 | 0.024 | -0.007 | 60.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 413 | ARG | 1 | 0.796 | 0.905 | 62.853 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 414 | GLU | -1 | -0.856 | -0.909 | 64.906 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 415 | VAL | 0 | -0.055 | -0.012 | 58.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 416 | GLU | -1 | -0.838 | -0.931 | 61.514 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 417 | LEU | 0 | -0.038 | 0.002 | 53.700 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 418 | LYS | 1 | 0.797 | 0.879 | 57.388 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 419 | PRO | 0 | 0.017 | 0.003 | 54.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 420 | GLY | 0 | -0.008 | 0.009 | 53.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 421 | GLN | 0 | -0.011 | -0.003 | 53.944 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 422 | VAL | 0 | 0.006 | 0.013 | 49.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 423 | PHE | 0 | 0.020 | -0.006 | 49.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 424 | ASN | 0 | 0.003 | -0.018 | 50.623 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 425 | ARG | 1 | 0.981 | 0.991 | 48.754 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 426 | ASN | 0 | -0.007 | -0.003 | 52.877 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 427 | THR | 0 | 0.024 | 0.001 | 56.112 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 428 | VAL | 0 | 0.027 | 0.021 | 53.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 429 | GLN | 0 | 0.017 | -0.003 | 53.810 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 430 | LYS | 1 | 0.903 | 0.973 | 57.647 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 431 | ASP | -1 | -0.738 | -0.868 | 59.108 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 432 | LEU | 0 | -0.034 | -0.008 | 55.625 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 433 | GLN | 0 | -0.005 | -0.014 | 60.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 434 | ARG | 1 | 0.773 | 0.877 | 63.063 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 435 | VAL | 0 | 0.023 | 0.013 | 61.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 436 | PHE | 0 | -0.037 | -0.005 | 62.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 437 | GLY | 0 | -0.006 | 0.000 | 65.085 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 438 | THR | 0 | -0.042 | -0.030 | 67.379 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 439 | GLY | 0 | -0.018 | -0.002 | 69.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 440 | LEU | 0 | -0.021 | -0.024 | 68.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 441 | PHE | 0 | -0.020 | -0.021 | 63.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 442 | GLU | -1 | -0.822 | -0.916 | 63.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 443 | ASP | -1 | -0.867 | -0.938 | 57.619 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 444 | VAL | 0 | -0.030 | -0.015 | 59.212 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 445 | ASN | 0 | -0.056 | -0.010 | 53.634 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 446 | VAL | 0 | 0.023 | 0.004 | 51.874 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 447 | SER | 0 | 0.015 | 0.017 | 48.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 448 | LEU | 0 | -0.066 | -0.040 | 46.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 449 | ASP | -1 | -0.890 | -0.932 | 44.404 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 450 | PRO | 0 | -0.003 | -0.010 | 40.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 451 | GLY | 0 | -0.011 | -0.010 | 42.916 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 452 | THR | 0 | -0.056 | -0.043 | 42.870 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 453 | ASP | -1 | -0.868 | -0.899 | 42.636 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 454 | PRO | 0 | 0.002 | -0.011 | 38.493 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 455 | THR | 0 | -0.082 | -0.053 | 40.291 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 456 | LYS | 1 | 0.807 | 0.910 | 41.869 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 457 | VAL | 0 | 0.013 | 0.015 | 43.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 458 | ASN | 0 | -0.018 | 0.001 | 46.320 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 459 | VAL | 0 | 0.029 | -0.003 | 48.639 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 460 | VAL | 0 | 0.020 | 0.016 | 50.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 461 | VAL | 0 | -0.006 | -0.009 | 53.001 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 462 | ASN | 0 | -0.014 | -0.020 | 51.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 463 | VAL | 0 | -0.006 | -0.004 | 56.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 464 | VAL | 0 | 0.018 | 0.023 | 58.902 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 465 | GLU | -1 | -0.764 | -0.874 | 61.358 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 466 | ARG | 1 | 0.834 | 0.926 | 64.937 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 467 | SER | 0 | 0.007 | 0.007 | 67.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 468 | LEU | 0 | -0.005 | -0.024 | 69.333 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 469 | GLU | -1 | -0.895 | -0.951 | 70.770 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 470 | HIS | 0 | 0.040 | 0.039 | 66.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 471 | HIS | 0 | -0.077 | -0.051 | 70.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 472 | HIS | 0 | -0.015 | 0.010 | 73.447 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 473 | HIS | 0 | -0.040 | -0.001 | 69.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |