![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YVMQ2
Calculation Name: 1K8F-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1K8F
Chain ID: A
UniProt ID: Q01518
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptH |
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 | 157 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1457016.209881 |
---|---|
FMO2-HF: Nuclear repulsion | 1395884.879828 |
FMO2-HF: Total energy | -61131.330053 |
FMO2-MP2: Total energy | -61308.691488 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F035825/ligand_interaction/ligand_F035825.png)
Ligand Interaction
![ligand interaction](./Kdata/F035825/ligand_interaction/ligand_interaction_F035825.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:319:PRO)
Summations of interaction energy for
fragment #1(A:319:PRO)
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. |
-2.908 | -0.13 | 0.006 | -1.106 | -1.678 | 0.003 |
Interaction energy analysis for fragmet #1(A:319:PRO)
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 | 321 | VAL | 0 | -0.027 | -0.002 | 3.760 | -1.741 | 0.305 | -0.004 | -0.883 | -1.159 | 0.004 |
4 | A | 322 | LEU | 0 | 0.015 | -0.020 | 5.985 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 323 | GLU | -1 | -0.953 | -0.959 | 7.965 | -1.406 | -1.406 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 324 | LEU | 0 | -0.014 | 0.003 | 11.413 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 325 | GLU | -1 | -0.917 | -0.967 | 11.594 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 326 | GLY | 0 | 0.010 | 0.006 | 14.242 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 327 | LYS | 1 | 0.864 | 0.915 | 17.962 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 328 | LYS | 1 | 0.939 | 0.970 | 13.050 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 329 | TRP | 0 | 0.039 | 0.016 | 14.188 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 330 | ARG | 1 | 0.808 | 0.919 | 6.557 | 1.727 | 1.727 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 331 | VAL | 0 | 0.032 | 0.029 | 9.984 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 332 | GLU | -1 | -0.858 | -0.967 | 6.502 | -1.630 | -1.630 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 333 | ASN | 0 | -0.057 | -0.021 | 3.672 | -0.619 | 0.113 | 0.010 | -0.223 | -0.519 | -0.001 |
16 | A | 334 | GLN | 0 | -0.003 | -0.008 | 5.588 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 335 | GLU | -1 | -0.878 | -0.967 | 7.468 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 336 | ASN | 0 | -0.075 | -0.011 | 9.285 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 337 | VAL | 0 | 0.036 | 0.045 | 9.720 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 338 | SER | 0 | -0.027 | -0.041 | 12.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 339 | ASN | 0 | 0.024 | 0.004 | 15.206 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 340 | LEU | 0 | -0.002 | 0.009 | 11.066 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 341 | VAL | 0 | 0.006 | -0.012 | 15.296 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 342 | ILE | 0 | -0.047 | -0.012 | 15.164 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 343 | GLU | -1 | -0.880 | -0.959 | 18.084 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 344 | ASP | -1 | -0.862 | -0.920 | 18.972 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 345 | THR | 0 | 0.035 | 0.015 | 21.251 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 346 | GLU | -1 | -0.952 | -0.973 | 22.855 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 347 | LEU | 0 | 0.029 | 0.012 | 24.453 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 348 | LYS | 1 | 0.871 | 0.933 | 23.399 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 349 | GLN | 0 | 0.010 | 0.012 | 20.373 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 350 | VAL | 0 | 0.027 | 0.016 | 17.890 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 351 | ALA | 0 | 0.031 | 0.025 | 16.499 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 352 | TYR | 0 | -0.080 | -0.069 | 12.634 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 353 | ILE | 0 | 0.015 | 0.007 | 12.471 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 354 | TYR | 0 | 0.040 | 0.001 | 8.430 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 355 | LYS | 1 | 0.978 | 0.993 | 7.766 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 356 | CYS | 0 | -0.030 | 0.018 | 8.253 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 357 | VAL | 0 | 0.019 | -0.014 | 10.397 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 358 | ASN | 0 | -0.070 | -0.066 | 12.307 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 359 | THR | 0 | -0.006 | 0.011 | 11.728 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 360 | THR | 0 | -0.035 | -0.012 | 14.095 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 361 | LEU | 0 | -0.042 | -0.016 | 14.796 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 362 | GLN | 0 | 0.009 | 0.001 | 17.040 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 363 | ILE | 0 | -0.033 | -0.024 | 18.169 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 364 | LYS | 1 | 0.921 | 0.977 | 20.956 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 365 | GLY | 0 | 0.045 | 0.023 | 23.599 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 366 | LYS | 1 | 0.905 | 0.962 | 25.692 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 367 | ILE | 0 | 0.010 | 0.017 | 21.126 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 368 | ASN | 0 | -0.035 | -0.041 | 23.974 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 369 | SER | 0 | 0.006 | -0.001 | 22.936 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 370 | ILE | 0 | 0.012 | 0.017 | 18.694 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 371 | THR | 0 | 0.036 | 0.020 | 17.044 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 372 | VAL | 0 | -0.015 | -0.008 | 15.972 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 373 | ASP | -1 | -0.794 | -0.896 | 14.453 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 374 | ASN | 0 | -0.070 | -0.043 | 12.274 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 375 | CYS | 0 | -0.031 | 0.032 | 12.542 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 376 | LYS | 1 | 0.954 | 0.966 | 14.073 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 377 | LYS | 1 | 0.926 | 0.979 | 15.360 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 378 | LEU | 0 | 0.032 | 0.027 | 14.052 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 379 | GLY | 0 | 0.006 | 0.002 | 17.061 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 380 | LEU | 0 | -0.016 | -0.013 | 18.584 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 381 | VAL | 0 | -0.038 | -0.021 | 20.281 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 382 | PHE | 0 | 0.023 | -0.001 | 22.372 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 383 | ASP | -1 | -0.804 | -0.899 | 24.229 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 384 | ASP | -1 | -0.892 | -0.963 | 27.245 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 385 | VAL | 0 | -0.019 | -0.009 | 24.634 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 386 | VAL | 0 | -0.113 | -0.067 | 27.369 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 387 | GLY | 0 | -0.015 | -0.008 | 27.570 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 388 | ILE | 0 | 0.011 | 0.012 | 24.649 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 389 | VAL | 0 | 0.018 | 0.009 | 22.333 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 390 | GLU | -1 | -0.964 | -0.979 | 21.294 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 391 | ILE | 0 | 0.018 | 0.022 | 20.038 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 392 | ILE | 0 | 0.001 | -0.010 | 18.126 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 393 | ASN | 0 | -0.070 | -0.030 | 17.296 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 394 | SER | 0 | 0.003 | -0.002 | 17.290 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 395 | LYS | 1 | 0.891 | 0.936 | 18.161 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 396 | ASP | -1 | -0.878 | -0.929 | 19.047 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 397 | VAL | 0 | -0.020 | -0.007 | 18.377 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 398 | LYS | 1 | 0.950 | 0.989 | 20.837 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 399 | VAL | 0 | 0.003 | -0.002 | 21.918 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 400 | GLN | 0 | -0.012 | -0.004 | 23.893 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 401 | VAL | 0 | 0.012 | 0.028 | 25.821 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 402 | MET | 0 | -0.030 | -0.006 | 27.676 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 403 | GLY | 0 | -0.009 | -0.003 | 29.977 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 404 | LYS | 1 | 0.856 | 0.925 | 31.620 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 405 | VAL | 0 | 0.009 | -0.018 | 27.523 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 406 | PRO | 0 | -0.027 | 0.002 | 29.905 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 407 | THR | 0 | 0.034 | 0.022 | 29.617 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 408 | ILE | 0 | 0.051 | 0.016 | 25.804 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 409 | SER | 0 | -0.028 | -0.010 | 25.309 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 410 | ILE | 0 | 0.010 | -0.003 | 24.538 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 411 | ASN | 0 | 0.038 | -0.005 | 23.538 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 412 | LYS | 1 | 0.858 | 0.930 | 21.881 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 413 | THR | 0 | 0.015 | 0.006 | 21.496 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 414 | ASP | -1 | -0.890 | -0.891 | 22.566 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 415 | GLY | 0 | 0.111 | 0.056 | 23.300 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 416 | CYS | 0 | -0.108 | -0.064 | 23.464 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 417 | HIS | 0 | -0.003 | 0.011 | 25.178 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 418 | ALA | 0 | 0.018 | 0.003 | 26.281 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 419 | TYR | 0 | -0.002 | 0.006 | 27.259 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 420 | LEU | 0 | 0.026 | 0.013 | 29.554 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 421 | SER | 0 | 0.032 | -0.007 | 32.164 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 422 | LYS | 1 | 0.962 | 0.961 | 34.282 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 423 | ASN | 0 | -0.054 | -0.020 | 35.410 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 424 | SER | 0 | 0.042 | 0.020 | 32.891 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 425 | LEU | 0 | -0.003 | -0.003 | 34.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 426 | ASP | -1 | -0.942 | -0.962 | 36.665 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 427 | CYS | 0 | -0.042 | 0.008 | 30.822 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 428 | GLU | -1 | -0.963 | -0.975 | 33.339 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 429 | ILE | 0 | 0.006 | -0.014 | 29.877 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 430 | VAL | 0 | 0.003 | 0.019 | 29.698 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 431 | SER | 0 | 0.054 | 0.023 | 28.966 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 432 | ALA | 0 | -0.013 | -0.009 | 28.428 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 433 | LYS | 1 | 0.865 | 0.942 | 26.211 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 434 | SER | 0 | 0.002 | -0.024 | 26.554 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 435 | SER | 0 | -0.007 | -0.025 | 27.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 436 | GLU | -1 | -0.896 | -0.942 | 27.606 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 437 | MET | 0 | -0.034 | 0.001 | 27.642 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 438 | ASN | 0 | 0.027 | 0.009 | 29.437 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 439 | VAL | 0 | 0.004 | 0.004 | 30.174 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 440 | LEU | 0 | -0.026 | -0.023 | 30.506 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 441 | ILE | 0 | -0.006 | -0.011 | 33.315 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 442 | PRO | 0 | -0.026 | 0.011 | 35.065 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 443 | THR | 0 | -0.038 | -0.028 | 36.975 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 444 | GLU | -1 | -0.994 | -1.026 | 39.724 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 445 | GLY | 0 | -0.004 | 0.011 | 40.102 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 446 | GLY | 0 | -0.047 | -0.005 | 36.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 447 | ASP | -1 | -0.872 | -0.926 | 35.404 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 448 | PHE | 0 | -0.041 | -0.045 | 32.460 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 449 | ASN | 0 | -0.015 | 0.011 | 36.109 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 450 | GLU | -1 | -0.906 | -0.970 | 32.284 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 451 | PHE | 0 | -0.042 | -0.018 | 35.158 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 452 | PRO | 0 | 0.040 | 0.044 | 34.097 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 453 | VAL | 0 | -0.022 | -0.018 | 31.755 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 454 | PRO | 0 | -0.028 | -0.046 | 34.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 455 | GLU | -1 | -0.844 | -0.920 | 32.396 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 456 | GLN | 0 | -0.038 | -0.017 | 34.256 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 457 | PHE | 0 | -0.001 | -0.007 | 34.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 458 | LYS | 1 | 0.950 | 1.007 | 39.958 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 459 | THR | 0 | -0.008 | -0.026 | 42.416 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 460 | LEU | 0 | 0.015 | 0.003 | 44.619 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 461 | TRP | 0 | 0.013 | 0.032 | 48.261 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 462 | ASN | 0 | -0.007 | -0.020 | 50.374 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 463 | GLY | 0 | 0.027 | 0.029 | 52.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 464 | GLN | 0 | -0.063 | -0.037 | 53.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 465 | LYS | 1 | 0.973 | 0.964 | 48.153 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 466 | LEU | 0 | 0.048 | 0.031 | 44.075 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 467 | VAL | 0 | -0.044 | -0.020 | 46.721 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 468 | THR | 0 | 0.000 | -0.024 | 40.914 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 469 | THR | 0 | -0.032 | -0.001 | 43.986 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 470 | VAL | 0 | 0.019 | 0.002 | 39.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 471 | THR | 0 | -0.037 | -0.015 | 39.720 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 472 | GLU | -1 | -0.915 | -0.966 | 39.827 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 473 | ILE | 0 | 0.024 | 0.043 | 35.990 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 474 | ALA | 0 | 0.005 | -0.003 | 39.159 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 475 | GLY | 0 | -0.003 | 0.005 | 37.927 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |