FMODB ID: YY482
Calculation Name: 3KEY-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3KEY
Chain ID: A
UniProt ID: P38960
Base Structure: X-ray
Registration Date: 2023-06-19
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 | 175 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1822343.680161 |
---|---|
FMO2-HF: Nuclear repulsion | 1752078.158317 |
FMO2-HF: Total energy | -70265.521844 |
FMO2-MP2: Total energy | -70471.117705 |
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(A:312:ARG)
Summations of interaction energy for
fragment #1(A:312:ARG)
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. |
55.43 | 59.377 | 6.356 | -4.818 | -5.484 | -0.047 |
Interaction energy analysis for fragmet #1(A:312:ARG)
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 | 314 | SER | 0 | 0.085 | 0.053 | 3.689 | -5.661 | -3.223 | -0.001 | -1.204 | -1.233 | -0.001 |
4 | A | 315 | ALA | 0 | 0.079 | 0.037 | 5.441 | -3.858 | -3.858 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 316 | LYS | 1 | 0.854 | 0.900 | 6.465 | 24.070 | 24.070 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 317 | SER | 0 | 0.037 | 0.006 | 7.007 | 1.754 | 1.754 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 318 | ASN | 0 | -0.055 | -0.027 | 1.978 | -28.100 | -26.933 | 6.354 | -3.567 | -3.954 | -0.046 |
8 | A | 319 | LEU | 0 | 0.060 | 0.036 | 5.172 | 1.882 | 1.930 | -0.001 | -0.002 | -0.045 | 0.000 |
9 | A | 320 | MET | 0 | -0.014 | -0.002 | 8.682 | 2.373 | 2.373 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 321 | LEU | 0 | -0.049 | -0.028 | 4.975 | 1.612 | 1.612 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 322 | ILE | 0 | 0.006 | 0.019 | 7.141 | 1.802 | 1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 323 | LEU | 0 | -0.012 | -0.018 | 9.568 | 2.194 | 2.194 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 324 | LEU | 0 | -0.046 | -0.016 | 11.548 | 1.331 | 1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 325 | GLY | 0 | 0.011 | 0.010 | 11.869 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 326 | LEU | 0 | 0.013 | 0.025 | 13.183 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 327 | GLN | 0 | -0.016 | -0.001 | 15.700 | 1.251 | 1.251 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 328 | MET | 0 | -0.005 | -0.003 | 18.639 | 0.724 | 0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 329 | LYS | 1 | 0.987 | 0.990 | 20.030 | 10.640 | 10.640 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 330 | GLU | -1 | -0.829 | -0.897 | 21.558 | -11.592 | -11.592 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 331 | ILE | 0 | 0.006 | 0.002 | 17.322 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 332 | SER | 0 | 0.064 | 0.028 | 21.009 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 333 | ASN | 0 | 0.069 | 0.013 | 19.970 | -1.315 | -1.315 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 334 | SER | 0 | -0.008 | -0.008 | 19.754 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 335 | ASP | -1 | -0.837 | -0.899 | 20.680 | -13.128 | -13.128 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 336 | LEU | 0 | -0.008 | 0.003 | 13.939 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 337 | TYR | 0 | -0.014 | -0.013 | 15.605 | -1.242 | -1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 338 | LYS | 1 | 0.854 | 0.920 | 16.855 | 12.626 | 12.626 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 339 | LEU | 0 | -0.006 | 0.018 | 13.784 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 340 | LYS | 1 | 1.016 | 0.998 | 12.582 | 19.423 | 19.423 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 341 | GLU | -1 | -0.908 | -0.965 | 8.355 | -30.083 | -30.083 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 342 | VAL | 0 | 0.015 | 0.006 | 9.038 | -2.839 | -2.839 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 343 | ARG | 1 | 0.882 | 0.929 | 11.067 | 17.053 | 17.053 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 344 | SER | 0 | -0.026 | 0.001 | 8.466 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 345 | VAL | 0 | -0.028 | -0.014 | 5.669 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 346 | VAL | 0 | -0.018 | -0.010 | 7.963 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 347 | THR | 0 | 0.009 | -0.009 | 11.563 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 348 | SER | 0 | -0.045 | -0.010 | 8.014 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 349 | LEU | 0 | -0.014 | -0.007 | 9.956 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 350 | ALA | 0 | 0.052 | 0.025 | 11.180 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 351 | SER | 0 | -0.061 | -0.032 | 12.314 | 1.219 | 1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 352 | PHE | 0 | -0.004 | -0.001 | 12.394 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 353 | LEU | 0 | -0.002 | -0.015 | 14.388 | 0.999 | 0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 354 | PHE | 0 | -0.010 | -0.010 | 17.141 | 0.976 | 0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 355 | GLN | 0 | -0.024 | -0.022 | 15.967 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 356 | GLN | 0 | -0.040 | -0.009 | 17.407 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 357 | GLN | 0 | -0.008 | 0.029 | 20.185 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 358 | ASN | 0 | 0.016 | 0.011 | 23.237 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 359 | VAL | 0 | 0.089 | 0.032 | 26.412 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 360 | GLY | 0 | -0.018 | -0.006 | 29.147 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 361 | VAL | 0 | -0.077 | -0.034 | 26.021 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 362 | MET | 0 | 0.002 | -0.008 | 25.825 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 363 | LYS | 1 | 0.847 | 0.930 | 23.004 | 13.164 | 13.164 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 364 | SER | 0 | 0.036 | 0.009 | 24.114 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 365 | PHE | 0 | 0.072 | 0.018 | 15.274 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 366 | ASP | -1 | -0.799 | -0.880 | 19.497 | -13.668 | -13.668 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 367 | SER | 0 | -0.014 | -0.003 | 20.635 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 368 | LEU | 0 | 0.010 | 0.000 | 18.366 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 369 | GLU | -1 | -0.802 | -0.882 | 15.528 | -18.700 | -18.700 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 370 | LYS | 1 | 0.817 | 0.893 | 16.551 | 12.341 | 12.341 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 371 | GLU | -1 | -0.823 | -0.882 | 18.948 | -13.759 | -13.759 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 372 | ALA | 0 | 0.020 | 0.005 | 13.507 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 373 | PHE | 0 | -0.010 | -0.014 | 14.126 | -1.072 | -1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 374 | ARG | 1 | 0.900 | 0.933 | 15.329 | 14.150 | 14.150 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 375 | ASP | -1 | -0.810 | -0.887 | 15.450 | -16.552 | -16.552 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 376 | LEU | 0 | -0.079 | -0.038 | 9.833 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 377 | VAL | 0 | 0.015 | 0.009 | 13.626 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 378 | ASN | 0 | 0.037 | 0.013 | 16.095 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 379 | ARG | 1 | 0.835 | 0.907 | 12.658 | 20.736 | 20.736 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 380 | LEU | 0 | -0.014 | -0.007 | 12.026 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 381 | VAL | 0 | 0.013 | 0.006 | 16.067 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 382 | SER | 0 | -0.023 | -0.005 | 19.301 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 383 | GLN | 0 | -0.035 | 0.005 | 15.092 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 384 | GLY | 0 | 0.079 | 0.028 | 19.448 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 385 | LEU | 0 | -0.089 | -0.036 | 13.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 386 | ILE | 0 | -0.004 | -0.002 | 15.831 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 387 | GLY | 0 | 0.053 | 0.031 | 18.972 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 388 | LEU | 0 | -0.036 | 0.000 | 22.148 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 389 | LYS | 1 | 0.845 | 0.909 | 24.148 | 11.929 | 11.929 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 390 | ASP | -1 | -0.775 | -0.862 | 26.392 | -9.745 | -9.745 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 391 | LYS | 1 | 0.805 | 0.891 | 26.281 | 11.200 | 11.200 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 392 | THR | 0 | -0.006 | -0.002 | 28.656 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 393 | SER | 0 | -0.061 | -0.046 | 28.410 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 394 | GLU | -1 | -0.826 | -0.897 | 24.148 | -12.416 | -12.416 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 395 | THR | 0 | -0.018 | -0.017 | 23.589 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 396 | PHE | 0 | -0.034 | -0.031 | 19.554 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 397 | ASP | -1 | -0.828 | -0.941 | 21.713 | -12.580 | -12.580 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 398 | LEU | 0 | -0.019 | -0.030 | 16.688 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 399 | LEU | 0 | -0.006 | -0.008 | 19.000 | -0.581 | -0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 400 | PRO | 0 | 0.000 | 0.011 | 20.421 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 401 | LEU | 0 | 0.023 | 0.020 | 13.151 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 402 | LYS | 1 | 0.856 | 0.894 | 17.054 | 15.764 | 15.764 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 403 | ASN | 0 | 0.014 | 0.012 | 18.379 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 404 | LEU | 0 | -0.013 | -0.004 | 18.278 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 405 | PHE | 0 | -0.003 | -0.020 | 11.511 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 406 | GLU | -1 | -0.834 | -0.890 | 17.413 | -13.070 | -13.070 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 407 | TYR | 0 | -0.065 | -0.031 | 20.443 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 408 | ALA | 0 | 0.010 | -0.005 | 16.943 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 409 | GLU | -1 | -0.882 | -0.951 | 15.662 | -18.032 | -18.032 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 410 | LYS | 1 | 0.844 | 0.911 | 18.911 | 13.122 | 13.122 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 411 | ARG | 1 | 0.915 | 0.973 | 21.046 | 12.570 | 12.570 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 412 | ILE | 0 | 0.043 | 0.007 | 15.696 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 413 | SER | 0 | 0.014 | 0.013 | 20.000 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 414 | VAL | 0 | -0.033 | -0.025 | 22.119 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 415 | LEU | 0 | 0.011 | 0.000 | 21.453 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 416 | MET | 0 | 0.021 | 0.017 | 18.931 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 417 | LYS | 1 | 0.888 | 0.956 | 23.209 | 12.200 | 12.200 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 418 | LEU | 0 | -0.033 | -0.002 | 26.530 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 419 | GLN | 0 | -0.034 | -0.007 | 25.339 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 420 | CYS | 0 | -0.009 | 0.007 | 24.735 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 421 | TYR | 0 | 0.048 | 0.034 | 22.974 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 422 | THR | 0 | 0.021 | 0.007 | 21.953 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 423 | GLY | 0 | -0.004 | 0.006 | 22.536 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 424 | THR | 0 | 0.002 | 0.018 | 22.556 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 425 | VAL | 0 | -0.089 | -0.040 | 21.021 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 426 | GLN | 0 | 0.017 | 0.007 | 23.255 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 427 | LEU | 0 | -0.001 | -0.013 | 22.973 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 428 | SER | 0 | 0.050 | 0.020 | 25.016 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 429 | HIS | 0 | 0.010 | 0.005 | 27.382 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 430 | VAL | 0 | -0.034 | -0.013 | 22.156 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 431 | GLN | 0 | -0.039 | -0.023 | 25.541 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 432 | GLU | -1 | -0.897 | -0.941 | 27.318 | -9.383 | -9.383 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 433 | LYS | 1 | 0.890 | 0.949 | 27.361 | 10.500 | 10.500 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 434 | LEU | 0 | -0.055 | -0.042 | 23.081 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 435 | HIS | 0 | 0.030 | 0.033 | 27.129 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 436 | LEU | 0 | -0.040 | -0.016 | 22.417 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 437 | PRO | 0 | 0.044 | -0.001 | 26.095 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 438 | TYR | 0 | -0.012 | -0.008 | 24.571 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 439 | ILE | 0 | -0.030 | 0.019 | 19.579 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 440 | THR | 0 | 0.040 | 0.021 | 19.972 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 441 | THR | 0 | 0.076 | 0.024 | 19.705 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 442 | ASN | 0 | 0.010 | -0.003 | 15.828 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 443 | GLY | 0 | 0.004 | 0.011 | 15.132 | -1.331 | -1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 444 | ILE | 0 | 0.038 | 0.013 | 15.664 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 445 | VAL | 0 | 0.014 | 0.009 | 12.525 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 446 | ASP | -1 | -0.823 | -0.902 | 10.963 | -26.515 | -26.515 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 447 | VAL | 0 | 0.003 | 0.011 | 11.194 | -1.706 | -1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 448 | PHE | 0 | 0.076 | 0.024 | 12.993 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 449 | LYS | 1 | 0.876 | 0.949 | 8.362 | 24.685 | 24.685 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 450 | GLU | -1 | -0.817 | -0.907 | 6.602 | -39.016 | -39.016 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 451 | CYS | 0 | -0.009 | 0.008 | 9.487 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 452 | LEU | 0 | 0.047 | 0.035 | 12.057 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 453 | LYS | 1 | 0.814 | 0.905 | 3.664 | 46.540 | 46.834 | 0.004 | -0.045 | -0.252 | 0.000 |
143 | A | 454 | ARG | 1 | 0.857 | 0.924 | 9.191 | 26.223 | 26.223 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 455 | THR | 0 | 0.019 | -0.009 | 11.323 | 1.187 | 1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 456 | LYS | 1 | 0.911 | 0.945 | 10.989 | 20.483 | 20.483 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 457 | LYS | 1 | 0.890 | 0.942 | 7.046 | 32.239 | 32.239 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 458 | GLN | 0 | -0.031 | -0.015 | 12.666 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 459 | TYR | 0 | 0.003 | 0.014 | 15.968 | 1.134 | 1.134 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 460 | PRO | 0 | 0.009 | 0.021 | 15.750 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 461 | GLU | -1 | -0.894 | -0.952 | 17.233 | -13.740 | -13.740 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 462 | VAL | 0 | -0.023 | -0.021 | 19.759 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 463 | LEU | 0 | -0.018 | -0.009 | 14.852 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 464 | LYS | 1 | 0.856 | 0.926 | 16.228 | 12.737 | 12.737 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 465 | ASN | 0 | -0.110 | -0.068 | 13.781 | -2.184 | -2.184 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 466 | TRP | 0 | 0.022 | 0.016 | 8.847 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 467 | TRP | 0 | 0.001 | 0.001 | 12.965 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 468 | ILE | 0 | -0.063 | -0.031 | 12.972 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 469 | ASP | -1 | -0.811 | -0.882 | 15.036 | -14.908 | -14.908 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 470 | LEU | 0 | -0.062 | -0.043 | 17.047 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 471 | ASP | -1 | -0.869 | -0.941 | 19.702 | -11.536 | -11.536 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 480 | ASN | 0 | -0.004 | -0.018 | 22.840 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 481 | SER | 0 | 0.057 | 0.025 | 24.080 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 482 | GLY | 0 | 0.006 | -0.010 | 23.070 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 483 | ILE | 0 | -0.060 | -0.005 | 17.366 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 484 | LEU | 0 | 0.034 | 0.022 | 19.606 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 485 | LEU | 0 | -0.060 | -0.031 | 17.006 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 486 | HIS | 0 | 0.030 | 0.009 | 17.608 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 487 | LEU | 0 | -0.049 | -0.039 | 17.247 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 488 | GLU | -1 | -0.747 | -0.860 | 18.191 | -13.253 | -13.253 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 489 | TYR | 0 | -0.015 | -0.043 | 18.854 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 490 | ALA | 0 | -0.059 | -0.020 | 19.556 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 491 | ALA | 0 | 0.041 | 0.002 | 21.377 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 492 | ALA | 0 | -0.028 | -0.007 | 24.022 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 493 | TYR | 0 | -0.027 | -0.021 | 23.949 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 494 | SER | 0 | -0.035 | 0.002 | 25.724 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |