FMODB ID: G6NY1
Calculation Name: 2ZIW-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2ZIW
Chain ID: B
UniProt ID: Q96AY2
Base Structure: X-ray
Registration Date: 2023-06-21
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 | 233 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2395396.818767 |
---|---|
FMO2-HF: Nuclear repulsion | 2303283.431712 |
FMO2-HF: Total energy | -92113.387056 |
FMO2-MP2: Total energy | -92379.656173 |
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(B:250:LYS)
Summations of interaction energy for
fragment #1(B:250:LYS)
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. |
-199.095 | -199.056 | 30.595 | -12.929 | -17.707 | -0.135 |
Interaction energy analysis for fragmet #1(B:250:LYS)
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 | B | 252 | ILE | 0 | 0.004 | 0.021 | 3.545 | 3.817 | 6.728 | -0.016 | -1.262 | -1.632 | -0.001 |
4 | B | 253 | ILE | 0 | -0.013 | -0.023 | 5.624 | -5.365 | -5.365 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | B | 254 | VAL | 0 | 0.014 | 0.005 | 4.751 | -0.800 | -0.721 | -0.001 | -0.001 | -0.076 | 0.000 |
6 | B | 255 | VAL | 0 | -0.024 | -0.001 | 7.650 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 256 | LEU | 0 | 0.029 | 0.006 | 8.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 257 | ASP | -1 | -0.744 | -0.896 | 12.404 | -15.468 | -15.468 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 258 | PRO | 0 | -0.004 | -0.002 | 16.102 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 259 | VAL | 0 | 0.023 | 0.000 | 18.416 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 260 | LEU | 0 | 0.015 | 0.008 | 13.160 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 261 | LEU | 0 | -0.040 | -0.028 | 12.395 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 262 | GLN | 0 | -0.084 | -0.027 | 16.273 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 263 | MET | 0 | -0.008 | 0.013 | 17.196 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 264 | GLU | -1 | -0.932 | -0.973 | 19.244 | -13.691 | -13.691 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 265 | GLY | 0 | 0.034 | 0.024 | 17.111 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 266 | GLY | 0 | -0.045 | -0.016 | 14.772 | -1.595 | -1.595 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 267 | GLY | 0 | 0.018 | 0.002 | 13.803 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 268 | GLN | 0 | -0.008 | -0.015 | 13.594 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 269 | LEU | 0 | 0.002 | 0.003 | 9.312 | -1.997 | -1.997 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 270 | LEU | 0 | 0.039 | 0.018 | 9.070 | -3.761 | -3.761 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 271 | GLY | 0 | 0.008 | 0.005 | 9.224 | -2.095 | -2.095 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 272 | ALA | 0 | -0.020 | -0.010 | 7.880 | -1.367 | -1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 273 | LEU | 0 | 0.015 | -0.018 | 4.411 | -6.559 | -6.460 | -0.001 | -0.009 | -0.089 | 0.000 |
25 | B | 274 | GLN | 0 | 0.018 | 0.006 | 4.767 | -6.116 | -6.071 | -0.001 | -0.005 | -0.039 | 0.000 |
26 | B | 275 | THR | 0 | -0.043 | 0.006 | 6.749 | 1.425 | 1.425 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 276 | MET | 0 | -0.094 | -0.023 | 2.343 | -17.899 | -22.503 | 13.599 | -4.676 | -4.320 | -0.061 |
28 | B | 277 | GLU | -1 | -0.785 | -0.895 | 2.493 | -48.008 | -45.967 | 0.650 | -0.808 | -1.884 | -0.008 |
29 | B | 278 | CYS | 0 | -0.100 | -0.027 | 2.285 | -17.689 | -22.282 | 12.738 | -4.105 | -4.041 | -0.047 |
30 | B | 279 | ARG | 1 | 0.891 | 0.947 | 4.098 | 39.700 | 39.863 | 0.002 | -0.047 | -0.119 | 0.000 |
31 | B | 280 | CYS | 0 | -0.044 | -0.019 | 6.936 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 281 | VAL | 0 | 0.032 | 0.036 | 8.834 | 2.384 | 2.384 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 282 | ILE | 0 | 0.002 | 0.004 | 12.289 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 283 | GLU | -1 | -0.870 | -0.921 | 14.725 | -18.182 | -18.182 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 284 | ALA | 0 | 0.009 | 0.003 | 17.326 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 285 | GLN | 0 | -0.002 | 0.005 | 15.158 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 286 | ALA | 0 | -0.023 | -0.009 | 18.823 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 287 | VAL | 0 | -0.028 | -0.011 | 19.327 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 288 | PRO | 0 | 0.032 | 0.017 | 19.381 | -0.775 | -0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 289 | CYS | 0 | -0.041 | -0.007 | 17.450 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 290 | SER | 0 | 0.013 | -0.019 | 15.398 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 291 | VAL | 0 | -0.030 | -0.004 | 8.905 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 292 | THR | 0 | 0.012 | 0.003 | 11.688 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 293 | TRP | 0 | 0.002 | -0.027 | 5.648 | -1.013 | -1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 294 | ARG | 1 | 0.753 | 0.862 | 8.745 | 20.993 | 20.993 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 307 | VAL | 0 | -0.030 | -0.040 | 7.584 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 308 | GLU | -1 | -0.882 | -0.920 | 8.538 | -19.709 | -19.709 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 309 | GLU | -1 | -0.900 | -0.960 | 10.242 | -21.148 | -21.148 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 310 | PRO | 0 | -0.026 | 0.000 | 8.975 | 1.212 | 1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 311 | THR | 0 | -0.016 | -0.011 | 12.127 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 312 | VAL | 0 | -0.066 | -0.038 | 11.417 | -1.145 | -1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 313 | LEU | 0 | 0.021 | 0.008 | 13.702 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 314 | VAL | 0 | -0.009 | 0.024 | 11.171 | 1.194 | 1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 315 | LEU | 0 | -0.022 | -0.018 | 14.021 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 316 | LEU | 0 | 0.042 | 0.008 | 13.937 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 317 | ARG | 1 | 0.901 | 0.970 | 17.949 | 12.661 | 12.661 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 318 | ALA | 0 | 0.074 | 0.036 | 21.334 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 319 | GLU | -1 | -0.868 | -0.918 | 23.384 | -11.237 | -11.237 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 349 | ASP | -1 | -0.833 | -0.914 | 26.310 | -10.958 | -10.958 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 350 | ILE | 0 | 0.022 | -0.006 | 26.205 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 351 | THR | 0 | -0.001 | -0.004 | 27.385 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 352 | ALA | 0 | 0.047 | 0.031 | 21.920 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 353 | LYS | 1 | 0.898 | 0.953 | 22.633 | 12.645 | 12.645 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 354 | THR | 0 | -0.117 | -0.084 | 24.283 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 355 | ALA | 0 | -0.016 | -0.023 | 24.312 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 356 | GLY | 0 | 0.041 | 0.043 | 21.133 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 357 | LYS | 1 | 0.887 | 0.970 | 21.504 | 11.619 | 11.619 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 358 | ALA | 0 | -0.033 | -0.043 | 20.709 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 359 | LEU | 0 | 0.032 | 0.007 | 18.437 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 360 | SER | 0 | -0.005 | 0.014 | 18.209 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 361 | LEU | 0 | 0.013 | 0.010 | 15.443 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 362 | VAL | 0 | 0.007 | -0.003 | 16.200 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 363 | ILE | 0 | 0.011 | 0.006 | 13.759 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 364 | VAL | 0 | -0.057 | -0.045 | 16.546 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 365 | ASP | -1 | -0.795 | -0.895 | 14.979 | -20.261 | -20.261 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 366 | GLN | 0 | -0.048 | -0.027 | 17.164 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 367 | GLU | -1 | -0.676 | -0.848 | 17.442 | -17.777 | -17.777 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 368 | LYS | 1 | 0.780 | 0.868 | 20.298 | 13.319 | 13.319 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 404 | SER | 0 | 0.010 | -0.007 | 35.419 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 405 | ARG | 1 | 0.847 | 0.917 | 27.888 | 10.724 | 10.724 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 406 | VAL | 0 | 0.041 | 0.007 | 31.551 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 407 | ASP | -1 | -0.859 | -0.921 | 33.208 | -9.082 | -9.082 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 408 | ALA | 0 | -0.062 | -0.034 | 28.303 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 409 | GLU | -1 | -0.818 | -0.906 | 29.035 | -10.658 | -10.658 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 410 | GLU | -1 | -0.919 | -0.961 | 30.024 | -8.950 | -8.950 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 411 | ALA | 0 | 0.037 | 0.032 | 29.895 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 412 | LEU | 0 | 0.006 | 0.006 | 24.218 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 413 | VAL | 0 | -0.033 | -0.028 | 27.393 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 414 | ASP | -1 | -0.908 | -0.969 | 29.607 | -9.599 | -9.599 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 415 | LEU | 0 | -0.039 | -0.013 | 23.940 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 416 | GLN | 0 | -0.054 | -0.037 | 25.211 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 417 | LEU | 0 | -0.070 | -0.021 | 26.635 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 418 | HIS | 0 | -0.079 | -0.028 | 29.188 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 419 | THR | 0 | -0.111 | -0.059 | 24.180 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 420 | GLU | -1 | -0.865 | -0.925 | 22.239 | -12.886 | -12.886 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 421 | ALA | 0 | -0.028 | -0.004 | 20.820 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 422 | GLN | 0 | -0.016 | 0.002 | 17.192 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 423 | ALA | 0 | -0.001 | -0.018 | 19.575 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 424 | GLN | 0 | -0.058 | -0.007 | 14.880 | 1.138 | 1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 425 | ILE | 0 | -0.010 | -0.020 | 19.588 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 426 | VAL | 0 | -0.016 | 0.010 | 16.045 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 427 | GLN | 0 | -0.022 | -0.026 | 19.348 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 428 | SER | 0 | -0.079 | -0.062 | 18.112 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 429 | TRP | 0 | 0.034 | 0.052 | 16.243 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 430 | LYS | 1 | 0.794 | 0.867 | 12.127 | 22.199 | 22.199 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 431 | GLU | -1 | -0.811 | -0.884 | 13.189 | -18.760 | -18.760 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 432 | LEU | 0 | 0.045 | 0.039 | 12.346 | -2.220 | -2.220 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 433 | ALA | 0 | 0.001 | 0.012 | 10.210 | -2.616 | -2.616 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 434 | ASP | -1 | -0.812 | -0.902 | 8.758 | -30.591 | -30.591 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 435 | PHE | 0 | -0.022 | -0.004 | 8.805 | -3.381 | -3.381 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 436 | THR | 0 | 0.045 | 0.002 | 7.290 | -1.949 | -1.949 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 437 | CYS | 0 | -0.093 | -0.045 | 4.657 | -7.271 | -7.182 | -0.001 | -0.006 | -0.082 | 0.000 |
113 | B | 438 | ALA | 0 | -0.021 | -0.014 | 3.858 | -12.739 | -12.507 | 0.000 | -0.092 | -0.141 | -0.001 |
114 | B | 439 | PHE | 0 | -0.007 | -0.008 | 6.220 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 440 | THR | 0 | 0.003 | -0.011 | 2.124 | -1.459 | -1.456 | 1.898 | -0.562 | -1.338 | -0.008 |
116 | B | 441 | LYS | 1 | 0.762 | 0.855 | 2.258 | 40.010 | 41.774 | 1.359 | -0.869 | -2.254 | -0.005 |
117 | B | 442 | ALA | 0 | 0.003 | 0.009 | 3.642 | 5.496 | 5.842 | 0.011 | -0.023 | -0.334 | -0.001 |
118 | B | 443 | VAL | 0 | -0.002 | 0.005 | 6.687 | 2.839 | 2.839 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 444 | ALA | 0 | -0.049 | -0.017 | 2.849 | 1.959 | 2.650 | 0.357 | -0.313 | -0.735 | -0.002 |
120 | B | 445 | GLU | -1 | -0.885 | -0.923 | 4.010 | -45.517 | -44.920 | 0.001 | -0.125 | -0.473 | -0.001 |
121 | B | 446 | ALA | 0 | -0.001 | 0.018 | 6.264 | 3.280 | 3.280 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 447 | PRO | 0 | -0.227 | 0.017 | 9.687 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 448 | PHE | 0 | 0.227 | 0.083 | 3.786 | 1.404 | 1.580 | 0.000 | -0.026 | -0.150 | 0.000 |
124 | B | 449 | LYS | 1 | 0.960 | 0.884 | 8.794 | 16.194 | 16.194 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 450 | LYS | 1 | 0.861 | 0.901 | 13.060 | 15.649 | 15.649 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 451 | LEU | 0 | 0.099 | 0.068 | 14.896 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 452 | ARG | 1 | 0.804 | 0.892 | 17.860 | 11.352 | 11.352 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 453 | ASP | -1 | -0.820 | -0.901 | 21.003 | -11.485 | -11.485 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 454 | GLU | -1 | -0.885 | -0.932 | 19.916 | -13.598 | -13.598 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 455 | THR | 0 | -0.012 | -0.015 | 23.607 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 456 | THR | 0 | 0.051 | 0.005 | 24.746 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 457 | PHE | 0 | -0.006 | -0.004 | 25.965 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 458 | SER | 0 | 0.037 | 0.017 | 21.971 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 459 | PHE | 0 | 0.050 | 0.034 | 19.034 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 460 | CYS | 0 | -0.120 | -0.059 | 20.838 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 461 | LEU | 0 | -0.063 | -0.027 | 20.803 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 462 | GLU | -1 | -0.932 | -0.943 | 16.139 | -16.748 | -16.748 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 463 | SER | 0 | -0.086 | -0.051 | 14.917 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 464 | ASP | -1 | -0.844 | -0.927 | 16.220 | -16.053 | -16.053 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 465 | TRP | 0 | 0.015 | -0.003 | 11.341 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 466 | ALA | 0 | -0.024 | 0.001 | 17.100 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 467 | GLY | 0 | 0.033 | 0.032 | 18.173 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 468 | GLY | 0 | 0.008 | -0.004 | 18.778 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 469 | VAL | 0 | -0.070 | -0.040 | 21.459 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 470 | LYS | 1 | 0.971 | 0.980 | 19.394 | 14.182 | 14.182 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 471 | VAL | 0 | -0.012 | -0.008 | 24.403 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 472 | ASP | -1 | -0.778 | -0.863 | 27.617 | -9.238 | -9.238 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 473 | LEU | 0 | 0.054 | 0.006 | 29.470 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 474 | ALA | 0 | -0.056 | -0.012 | 31.826 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 475 | GLY | 0 | 0.033 | 0.022 | 32.241 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 476 | ARG | 1 | 0.870 | 0.913 | 32.369 | 8.591 | 8.591 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 477 | GLY | 0 | 0.065 | 0.020 | 29.705 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 478 | LEU | 0 | 0.037 | 0.012 | 30.070 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 479 | ALA | 0 | -0.010 | 0.007 | 31.783 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 480 | LEU | 0 | -0.029 | -0.015 | 27.073 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 481 | VAL | 0 | 0.009 | 0.003 | 27.193 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 482 | TRP | 0 | -0.010 | -0.023 | 29.346 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 483 | ARG | 1 | 0.948 | 0.958 | 28.843 | 10.117 | 10.117 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 484 | ARG | 1 | 0.857 | 0.910 | 21.974 | 12.642 | 12.642 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 485 | GLN | 0 | 0.004 | 0.012 | 28.745 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 486 | ILE | 0 | 0.021 | 0.018 | 30.289 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 487 | GLN | 0 | -0.007 | -0.012 | 29.142 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 488 | GLN | 0 | -0.031 | 0.004 | 25.586 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 489 | LEU | 0 | -0.015 | 0.014 | 29.047 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 490 | ASN | 0 | 0.047 | 0.010 | 30.635 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 491 | ARG | 1 | 0.846 | 0.885 | 32.535 | 8.698 | 8.698 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 492 | VAL | 0 | 0.020 | 0.038 | 33.118 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 493 | SER | 0 | 0.042 | 0.018 | 32.096 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 494 | LEU | 0 | 0.018 | 0.000 | 30.170 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 495 | GLU | -1 | -0.889 | -0.964 | 32.402 | -8.437 | -8.437 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 496 | MET | 0 | -0.045 | -0.020 | 35.984 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 497 | ALA | 0 | 0.070 | 0.034 | 33.826 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 498 | SER | 0 | -0.054 | -0.016 | 35.349 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 499 | ALA | 0 | -0.009 | -0.006 | 36.686 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 500 | VAL | 0 | 0.011 | 0.009 | 38.318 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 501 | VAL | 0 | 0.016 | 0.002 | 35.344 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 502 | ASN | 0 | -0.093 | -0.036 | 38.465 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 503 | ALA | 0 | -0.010 | 0.009 | 40.917 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 504 | TYR | 0 | 0.008 | -0.001 | 41.641 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 505 | PRO | 0 | 0.026 | 0.024 | 39.290 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 506 | SER | 0 | -0.005 | -0.024 | 38.099 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 507 | PRO | 0 | 0.067 | 0.033 | 36.002 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 508 | GLN | 0 | 0.034 | 0.011 | 38.833 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 509 | LEU | 0 | 0.003 | 0.011 | 42.042 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 510 | LEU | 0 | -0.030 | -0.015 | 39.847 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 511 | VAL | 0 | 0.029 | 0.009 | 40.958 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 512 | GLN | 0 | 0.017 | 0.008 | 43.724 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 513 | ALA | 0 | 0.004 | 0.023 | 46.201 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 514 | TYR | 0 | 0.063 | 0.024 | 42.061 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 515 | GLN | 0 | -0.064 | -0.042 | 47.136 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 516 | GLN | 0 | -0.056 | -0.025 | 50.023 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 517 | CYS | 0 | -0.084 | -0.008 | 50.768 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 518 | PHE | 0 | 0.009 | -0.013 | 53.058 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 519 | SER | 0 | -0.022 | -0.036 | 54.343 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 520 | ASP | -1 | -0.770 | -0.882 | 49.492 | -6.212 | -6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 521 | LYS | 1 | 0.888 | 0.956 | 50.270 | 5.818 | 5.818 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 522 | GLU | -1 | -0.832 | -0.898 | 51.009 | -5.770 | -5.770 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 523 | ARG | 1 | 0.878 | 0.943 | 47.870 | 5.888 | 5.888 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 524 | GLN | 0 | -0.021 | -0.018 | 45.960 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 525 | ASN | 0 | -0.055 | -0.042 | 46.351 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 526 | LEU | 0 | 0.017 | 0.024 | 46.403 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 527 | LEU | 0 | 0.006 | -0.004 | 41.399 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 528 | ALA | 0 | -0.049 | -0.024 | 44.861 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 529 | ASP | -1 | -0.929 | -0.954 | 46.397 | -6.351 | -6.351 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 530 | ILE | 0 | -0.008 | 0.023 | 43.283 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 531 | GLN | 0 | 0.043 | 0.013 | 44.943 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 532 | VAL | 0 | 0.015 | -0.002 | 39.331 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 533 | ARG | 1 | 0.930 | 0.964 | 41.786 | 6.853 | 6.853 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 534 | ARG | 1 | 1.015 | 1.023 | 41.807 | 6.849 | 6.849 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 544 | ARG | 1 | 0.886 | 0.918 | 42.775 | 7.189 | 7.189 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 545 | ILE | 0 | 0.005 | 0.032 | 40.454 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 546 | GLY | 0 | 0.026 | 0.007 | 42.625 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 547 | PRO | 0 | 0.048 | -0.001 | 44.781 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 548 | GLU | -1 | -0.767 | -0.828 | 39.814 | -8.033 | -8.033 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 549 | LEU | 0 | 0.028 | 0.006 | 36.995 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 550 | SER | 0 | 0.029 | 0.019 | 40.457 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 551 | ARG | 1 | 0.919 | 0.958 | 43.086 | 6.984 | 6.984 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 552 | ARG | 1 | 0.799 | 0.869 | 35.461 | 8.273 | 8.273 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 553 | ILE | 0 | 0.019 | 0.013 | 37.355 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 554 | TYR | 0 | -0.013 | -0.018 | 39.133 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 555 | LEU | 0 | -0.018 | -0.012 | 39.598 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 556 | GLN | 0 | -0.005 | -0.017 | 34.355 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 557 | MET | 0 | -0.052 | -0.005 | 36.835 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 558 | THR | 0 | -0.087 | -0.051 | 38.684 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 559 | THR | 0 | 0.042 | 0.018 | 39.362 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 560 | LEU | 0 | -0.013 | -0.002 | 39.838 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 561 | GLN | 0 | -0.036 | -0.016 | 40.169 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 562 | PRO | 0 | 0.019 | 0.005 | 34.895 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 563 | HIS | 0 | 0.014 | 0.008 | 33.676 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 564 | LEU | 0 | -0.012 | 0.012 | 36.669 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 565 | SER | 0 | -0.013 | -0.009 | 36.696 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 566 | LEU | 0 | -0.043 | -0.029 | 34.685 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 567 | ASP | -1 | -0.912 | -0.941 | 38.207 | -7.519 | -7.519 | 0.000 | 0.000 | 0.000 | 0.000 |