FMODB ID: 7JVZK
Calculation Name: 6WJI-AB-Xray114
Preferred Name:
Target Type:
Ligand Name: chloride ion
ligand 3-letter code: CL
PDB ID: 6WJI
Chain ID: AB
UniProt ID: P0DTC9
Base Structure: X-ray
Registration Date: 2020-04-28
Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | All crystal waters in PDB. |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 412 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3371147.223824 |
---|---|
FMO2-HF: Nuclear repulsion | 3271284.008456 |
FMO2-HF: Total energy | -99863.215367 |
FMO2-MP2: Total energy | -100153.409994 |
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:257:LYS )
Summations of interaction energy for
fragment #1(A:257: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. |
177.329 | 184.076 | 13.126 | -9.85 | -10.02 | -0.105 |
Interaction energy analysis for fragmet #1(A:257: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 | A | 259 | ARG | 1 | 0.854 | 2.995 | 39.541 | 41.679 | 0.140 | -1.000 | -1.277 | -0.008 | |
4 | A | 260 | GLN | 0 | 0.095 | 5.704 | -1.653 | -1.653 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | A | 261 | LYS | 1 | 0.803 | 2.332 | 68.433 | 69.386 | 1.241 | -0.635 | -1.558 | -0.002 | |
6 | A | 262 | ARG | 1 | 0.794 | 2.557 | 63.119 | 66.481 | 1.141 | -1.954 | -2.549 | -0.024 | |
7 | A | 263 | THR | 0 | -0.013 | 3.591 | 13.251 | 13.636 | 0.000 | -0.105 | -0.281 | 0.000 | |
8 | A | 264 | ALA | 0 | 0.029 | 5.773 | -1.496 | -1.496 | 0.000 | 0.000 | 0.000 | 0.000 | |
9 | A | 265 | THR | 0 | -0.054 | 8.301 | 2.084 | 2.084 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | A | 266 | LYS | 1 | 0.941 | 11.014 | 33.696 | 33.696 | 0.000 | 0.000 | 0.000 | 0.000 | |
11 | A | 267 | ALA | 0 | -0.003 | 11.394 | 1.342 | 1.342 | 0.000 | 0.000 | 0.000 | 0.000 | |
12 | A | 268 | TYR | 0 | -0.054 | 5.382 | -6.346 | -6.346 | 0.000 | 0.000 | 0.000 | 0.000 | |
13 | A | 269 | ASN | 0 | 0.042 | 10.023 | -4.042 | -4.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
14 | A | 270 | VAL | 0 | 0.063 | 11.303 | -3.686 | -3.686 | 0.000 | 0.000 | 0.000 | 0.000 | |
15 | A | 271 | THR | 0 | 0.007 | 12.598 | -1.378 | -1.378 | 0.000 | 0.000 | 0.000 | 0.000 | |
16 | A | 272 | GLN | 0 | 0.046 | 10.682 | -2.134 | -2.134 | 0.000 | 0.000 | 0.000 | 0.000 | |
17 | A | 273 | ALA | 0 | -0.014 | 7.686 | -4.083 | -4.083 | 0.000 | 0.000 | 0.000 | 0.000 | |
18 | A | 274 | PHE | 0 | -0.021 | 7.610 | -4.056 | -4.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
19 | A | 275 | GLY | 0 | 0.049 | 11.182 | 2.811 | 2.811 | 0.000 | 0.000 | 0.000 | 0.000 | |
20 | A | 276 | ARG | 1 | 0.830 | 13.975 | 28.697 | 28.697 | 0.000 | 0.000 | 0.000 | 0.000 | |
21 | A | 277 | ARG | 1 | 0.785 | 14.825 | 36.877 | 36.877 | 0.000 | 0.000 | 0.000 | 0.000 | |
22 | A | 278 | GLY | 0 | 0.029 | 19.451 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 | |
23 | A | 279 | PRO | 0 | -0.042 | 22.177 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 | |
24 | A | 280 | GLU | -1 | -0.822 | 21.601 | -23.767 | -23.767 | 0.000 | 0.000 | 0.000 | 0.000 | |
25 | A | 281 | GLN | 0 | 0.062 | 21.742 | -1.792 | -1.792 | 0.000 | 0.000 | 0.000 | 0.000 | |
26 | A | 282 | THR | 0 | -0.017 | 17.256 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 | |
27 | A | 283 | GLN | 0 | 0.008 | 16.882 | -1.757 | -1.757 | 0.000 | 0.000 | 0.000 | 0.000 | |
28 | A | 284 | GLY | 0 | 0.033 | 16.624 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
29 | A | 285 | ASN | 0 | -0.027 | 17.486 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 | |
30 | A | 286 | PHE | 0 | 0.004 | 17.770 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 | |
31 | A | 287 | GLY | 0 | -0.024 | 18.191 | -2.236 | -2.236 | 0.000 | 0.000 | 0.000 | 0.000 | |
32 | A | 288 | ASP | -1 | -0.696 | 19.937 | -25.806 | -25.806 | 0.000 | 0.000 | 0.000 | 0.000 | |
33 | A | 289 | GLN | 0 | 0.006 | 20.844 | -1.511 | -1.511 | 0.000 | 0.000 | 0.000 | 0.000 | |
34 | A | 290 | GLU | -1 | -0.816 | 20.708 | -27.142 | -27.142 | 0.000 | 0.000 | 0.000 | 0.000 | |
35 | A | 291 | LEU | 0 | 0.018 | 15.639 | -1.355 | -1.355 | 0.000 | 0.000 | 0.000 | 0.000 | |
36 | A | 292 | ILE | 0 | -0.033 | 16.318 | -2.772 | -2.772 | 0.000 | 0.000 | 0.000 | 0.000 | |
37 | A | 293 | ARG | 1 | 0.968 | 15.693 | 24.868 | 24.868 | 0.000 | 0.000 | 0.000 | 0.000 | |
38 | A | 294 | GLN | 0 | -0.025 | 15.770 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 | |
39 | A | 295 | GLY | 0 | 0.064 | 12.319 | -1.990 | -1.990 | 0.000 | 0.000 | 0.000 | 0.000 | |
40 | A | 296 | THR | 0 | -0.062 | 9.432 | 2.244 | 2.244 | 0.000 | 0.000 | 0.000 | 0.000 | |
41 | A | 297 | ASP | -1 | -0.801 | 12.214 | -39.103 | -39.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
42 | A | 298 | TYR | 0 | -0.095 | 14.710 | 2.318 | 2.318 | 0.000 | 0.000 | 0.000 | 0.000 | |
43 | A | 299 | LYS | 1 | 1.002 | 17.420 | 28.126 | 28.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
44 | A | 300 | HIS | 0 | 0.009 | 20.069 | 1.023 | 1.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
45 | A | 301 | TRP | 0 | 0.040 | 12.106 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 | |
46 | A | 302 | PRO | 0 | 0.021 | 17.017 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 | |
47 | A | 303 | GLN | 0 | 0.060 | 18.014 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 | |
48 | A | 304 | ILE | 0 | 0.045 | 16.951 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 | |
49 | A | 305 | ALA | 0 | 0.044 | 14.553 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 | |
50 | A | 306 | GLN | 0 | -0.048 | 16.127 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 | |
51 | A | 307 | PHE | 0 | 0.018 | 18.834 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 | |
52 | A | 308 | ALA | 0 | -0.010 | 13.754 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 | |
53 | A | 309 | PRO | 0 | -0.004 | 14.746 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 | |
54 | A | 310 | SER | 0 | -0.027 | 13.875 | -3.206 | -3.206 | 0.000 | 0.000 | 0.000 | 0.000 | |
55 | A | 311 | ALA | 0 | 0.031 | 11.669 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 | |
56 | A | 312 | SER | 0 | -0.010 | 13.485 | 1.554 | 1.554 | 0.000 | 0.000 | 0.000 | 0.000 | |
57 | A | 313 | ALA | 0 | 0.054 | 17.203 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 | |
58 | A | 314 | PHE | 0 | -0.033 | 14.430 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 | |
59 | A | 315 | PHE | 0 | 0.093 | 13.339 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 | |
60 | A | 316 | GLY | 0 | -0.009 | 18.229 | 1.457 | 1.457 | 0.000 | 0.000 | 0.000 | 0.000 | |
61 | A | 317 | MET | 0 | -0.050 | 19.452 | 1.784 | 1.784 | 0.000 | 0.000 | 0.000 | 0.000 | |
62 | A | 318 | SER | 0 | 0.026 | 18.518 | 1.060 | 1.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
63 | A | 319 | ARG | 1 | 0.812 | 21.259 | 22.595 | 22.595 | 0.000 | 0.000 | 0.000 | 0.000 | |
64 | A | 320 | ILE | 0 | -0.040 | 17.693 | -1.103 | -1.103 | 0.000 | 0.000 | 0.000 | 0.000 | |
65 | A | 321 | GLY | 0 | 0.100 | 20.146 | 1.674 | 1.674 | 0.000 | 0.000 | 0.000 | 0.000 | |
66 | A | 322 | MET | 0 | -0.070 | 18.560 | -2.660 | -2.660 | 0.000 | 0.000 | 0.000 | 0.000 | |
67 | A | 323 | GLU | -1 | -0.823 | 19.790 | -24.914 | -24.914 | 0.000 | 0.000 | 0.000 | 0.000 | |
68 | A | 324 | VAL | 0 | 0.014 | 19.369 | -2.006 | -2.006 | 0.000 | 0.000 | 0.000 | 0.000 | |
69 | A | 325 | THR | 0 | 0.036 | 19.095 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 | |
70 | A | 326 | PRO | 0 | 0.083 | 19.844 | -0.933 | -0.933 | 0.000 | 0.000 | 0.000 | 0.000 | |
71 | A | 327 | SER | 0 | -0.010 | 16.026 | -1.073 | -1.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
72 | A | 328 | GLY | 0 | 0.056 | 15.084 | -2.781 | -2.781 | 0.000 | 0.000 | 0.000 | 0.000 | |
73 | A | 329 | THR | 0 | -0.012 | 15.312 | 2.331 | 2.331 | 0.000 | 0.000 | 0.000 | 0.000 | |
74 | A | 330 | TRP | 0 | -0.065 | 13.841 | -4.574 | -4.574 | 0.000 | 0.000 | 0.000 | 0.000 | |
75 | A | 331 | LEU | 0 | 0.009 | 13.736 | 2.022 | 2.022 | 0.000 | 0.000 | 0.000 | 0.000 | |
76 | A | 332 | THR | 0 | 0.000 | 15.714 | -2.081 | -2.081 | 0.000 | 0.000 | 0.000 | 0.000 | |
77 | A | 333 | TYR | 0 | -0.052 | 14.177 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 | |
78 | A | 334 | THR | 0 | 0.050 | 18.871 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 | |
79 | A | 335 | GLY | 0 | 0.038 | 21.649 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 | |
80 | A | 336 | ALA | 0 | 0.025 | 22.920 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 | |
81 | A | 337 | ILE | 0 | -0.054 | 19.246 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 | |
82 | A | 338 | LYS | 1 | 0.877 | 23.849 | 19.089 | 19.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
83 | A | 339 | LEU | 0 | -0.005 | 25.378 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 | |
84 | A | 340 | ASP | -1 | -0.886 | 27.868 | -18.620 | -18.620 | 0.000 | 0.000 | 0.000 | 0.000 | |
85 | A | 341 | ASP | -1 | -0.860 | 30.259 | -17.840 | -17.840 | 0.000 | 0.000 | 0.000 | 0.000 | |
86 | A | 342 | LYS | 1 | 0.911 | 33.295 | 16.684 | 16.684 | 0.000 | 0.000 | 0.000 | 0.000 | |
87 | A | 343 | ASP | -1 | -0.739 | 28.643 | -20.311 | -20.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
88 | A | 344 | PRO | 0 | 0.046 | 32.296 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
89 | A | 345 | ASN | 0 | -0.054 | 28.865 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 | |
90 | A | 346 | PHE | 0 | -0.013 | 29.573 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 | |
91 | A | 347 | LYS | 1 | 0.990 | 30.161 | 15.853 | 15.853 | 0.000 | 0.000 | 0.000 | 0.000 | |
92 | A | 348 | ASP | -1 | -0.741 | 28.709 | -19.554 | -19.554 | 0.000 | 0.000 | 0.000 | 0.000 | |
93 | A | 349 | GLN | 0 | -0.048 | 25.490 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 | |
94 | A | 350 | VAL | 0 | -0.009 | 26.208 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 | |
95 | A | 351 | ILE | 0 | -0.010 | 28.108 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 | |
96 | A | 352 | LEU | 0 | -0.005 | 21.784 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
97 | A | 353 | LEU | 0 | -0.025 | 21.733 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 | |
98 | A | 354 | ASN | 0 | 0.033 | 24.341 | -1.099 | -1.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
99 | A | 355 | LYS | 1 | 0.871 | 24.651 | 23.064 | 23.064 | 0.000 | 0.000 | 0.000 | 0.000 | |
100 | A | 356 | HIS | 0 | 0.024 | 21.026 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 | |
101 | A | 357 | ILE | 0 | 0.007 | 22.794 | -1.113 | -1.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
102 | A | 358 | ASP | -1 | -0.697 | 23.723 | -23.220 | -23.220 | 0.000 | 0.000 | 0.000 | 0.000 | |
103 | A | 359 | ALA | 0 | 0.021 | 23.857 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 | |
104 | A | 360 | TYR | 0 | 0.014 | 22.679 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 | |
105 | A | 361 | LYS | 1 | 0.850 | 24.689 | 22.513 | 22.513 | 0.000 | 0.000 | 0.000 | 0.000 | |
106 | A | 362 | THR | 0 | -0.029 | 28.166 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 | |
107 | A | 363 | PHE | 0 | -0.035 | 22.799 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 | |
108 | A | 364 | PRO | -1 | -0.751 | 24.916 | -25.940 | -25.940 | 0.000 | 0.000 | 0.000 | 0.000 | |
109 | B | 257 | LYS | 2 | 1.807 | 19.991 | 49.642 | 49.642 | 0.000 | 0.000 | 0.000 | 0.000 | |
110 | B | 258 | PRO | 0 | 0.125 | 22.849 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 | |
111 | B | 259 | ARG | 1 | 0.839 | 22.902 | 22.284 | 22.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
112 | B | 260 | GLN | 0 | 0.097 | 19.123 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 | |
113 | B | 261 | LYS | 1 | 0.757 | 15.588 | 32.115 | 32.115 | 0.000 | 0.000 | 0.000 | 0.000 | |
114 | B | 262 | ARG | 1 | 0.800 | 19.374 | 22.264 | 22.264 | 0.000 | 0.000 | 0.000 | 0.000 | |
115 | B | 263 | THR | 0 | 0.017 | 17.653 | -2.314 | -2.314 | 0.000 | 0.000 | 0.000 | 0.000 | |
116 | B | 264 | ALA | 0 | 0.048 | 19.844 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 | |
117 | B | 265 | THR | 0 | -0.061 | 20.947 | -0.957 | -0.957 | 0.000 | 0.000 | 0.000 | 0.000 | |
118 | B | 266 | LYS | 1 | 0.968 | 23.405 | 23.507 | 23.507 | 0.000 | 0.000 | 0.000 | 0.000 | |
119 | B | 267 | ALA | 0 | 0.034 | 26.505 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 | |
120 | B | 268 | TYR | 0 | -0.058 | 24.338 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 | |
121 | B | 269 | ASN | 0 | 0.045 | 25.109 | -1.229 | -1.229 | 0.000 | 0.000 | 0.000 | 0.000 | |
122 | B | 270 | VAL | 0 | 0.070 | 22.689 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 | |
123 | B | 271 | THR | 0 | 0.009 | 25.204 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 | |
124 | B | 272 | GLN | 0 | 0.024 | 28.632 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
125 | B | 273 | ALA | 0 | 0.011 | 24.275 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 | |
126 | B | 274 | PHE | 0 | -0.043 | 20.607 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 | |
127 | B | 275 | GLY | 0 | 0.102 | 25.894 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
128 | B | 276 | ARG | 1 | 0.928 | 28.265 | 17.230 | 17.230 | 0.000 | 0.000 | 0.000 | 0.000 | |
129 | B | 277 | ARG | 1 | 0.791 | 23.836 | 23.500 | 23.500 | 0.000 | 0.000 | 0.000 | 0.000 | |
130 | B | 278 | GLY | 0 | 0.042 | 29.023 | 0.937 | 0.937 | 0.000 | 0.000 | 0.000 | 0.000 | |
131 | B | 279 | PRO | 0 | -0.001 | 29.567 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 | |
132 | B | 280 | GLU | -1 | -0.820 | 31.485 | -17.926 | -17.926 | 0.000 | 0.000 | 0.000 | 0.000 | |
133 | B | 281 | GLN | 0 | 0.060 | 28.028 | -1.432 | -1.432 | 0.000 | 0.000 | 0.000 | 0.000 | |
134 | B | 282 | THR | 0 | 0.002 | 27.782 | -0.800 | -0.800 | 0.000 | 0.000 | 0.000 | 0.000 | |
135 | B | 283 | GLN | 0 | 0.002 | 28.337 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 | |
136 | B | 284 | GLY | 0 | 0.024 | 24.695 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 | |
137 | B | 285 | ASN | 0 | -0.039 | 24.071 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
138 | B | 286 | PHE | 0 | 0.017 | 18.863 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 | |
139 | B | 287 | GLY | 0 | -0.041 | 23.343 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
140 | B | 288 | ASP | -1 | -0.671 | 24.277 | -22.458 | -22.458 | 0.000 | 0.000 | 0.000 | 0.000 | |
141 | B | 289 | GLN | 0 | 0.020 | 26.901 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 | |
142 | B | 290 | GLU | -1 | -0.860 | 26.103 | -23.095 | -23.095 | 0.000 | 0.000 | 0.000 | 0.000 | |
143 | B | 291 | LEU | 0 | 0.010 | 20.457 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 | |
144 | B | 292 | ILE | 0 | -0.057 | 24.126 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 | |
145 | B | 293 | ARG | 1 | 0.980 | 26.289 | 20.267 | 20.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
146 | B | 294 | GLN | 0 | -0.010 | 24.479 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 | |
147 | B | 295 | GLY | 0 | 0.055 | 21.982 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 | |
148 | B | 296 | THR | 0 | -0.057 | 17.009 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 | |
149 | B | 297 | ASP | -1 | -0.762 | 18.945 | -26.194 | -26.194 | 0.000 | 0.000 | 0.000 | 0.000 | |
150 | B | 298 | TYR | 0 | -0.121 | 19.851 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 | |
151 | B | 299 | LYS | 1 | 1.028 | 19.816 | 23.489 | 23.489 | 0.000 | 0.000 | 0.000 | 0.000 | |
152 | B | 300 | HIS | 0 | -0.028 | 18.446 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 | |
153 | B | 301 | TRP | 0 | 0.038 | 14.699 | -1.362 | -1.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
154 | B | 302 | PRO | 0 | 0.049 | 12.683 | -2.274 | -2.274 | 0.000 | 0.000 | 0.000 | 0.000 | |
155 | B | 303 | GLN | 0 | 0.031 | 12.017 | -2.910 | -2.910 | 0.000 | 0.000 | 0.000 | 0.000 | |
156 | B | 304 | ILE | 0 | 0.039 | 13.577 | -1.477 | -1.477 | 0.000 | 0.000 | 0.000 | 0.000 | |
157 | B | 305 | ALA | 0 | 0.041 | 11.564 | -1.777 | -1.777 | 0.000 | 0.000 | 0.000 | 0.000 | |
158 | B | 306 | GLN | 0 | -0.036 | 8.376 | -7.652 | -7.652 | 0.000 | 0.000 | 0.000 | 0.000 | |
159 | B | 307 | PHE | 0 | 0.006 | 8.127 | -7.461 | -7.461 | 0.000 | 0.000 | 0.000 | 0.000 | |
160 | B | 308 | ALA | 0 | 0.005 | 10.470 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 | |
161 | B | 309 | PRO | 0 | 0.021 | 8.355 | -6.200 | -6.200 | 0.000 | 0.000 | 0.000 | 0.000 | |
162 | B | 310 | SER | 0 | -0.030 | 5.881 | 6.635 | 6.635 | 0.000 | 0.000 | 0.000 | 0.000 | |
163 | B | 311 | ALA | 0 | 0.021 | 7.999 | 3.211 | 3.211 | 0.000 | 0.000 | 0.000 | 0.000 | |
164 | B | 312 | SER | 0 | -0.019 | 8.151 | 1.745 | 1.745 | 0.000 | 0.000 | 0.000 | 0.000 | |
165 | B | 313 | ALA | 0 | 0.055 | 7.447 | 3.098 | 3.098 | 0.000 | 0.000 | 0.000 | 0.000 | |
166 | B | 314 | PHE | 0 | -0.041 | 9.527 | 2.988 | 2.988 | 0.000 | 0.000 | 0.000 | 0.000 | |
167 | B | 315 | PHE | 0 | 0.080 | 12.542 | 2.164 | 2.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
168 | B | 316 | GLY | 0 | 0.002 | 12.483 | 2.166 | 2.166 | 0.000 | 0.000 | 0.000 | 0.000 | |
169 | B | 317 | MET | 0 | -0.036 | 9.805 | -1.150 | -1.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
170 | B | 318 | SER | 0 | 0.018 | 13.387 | 1.497 | 1.497 | 0.000 | 0.000 | 0.000 | 0.000 | |
171 | B | 319 | ARG | 1 | 0.849 | 16.500 | 27.150 | 27.150 | 0.000 | 0.000 | 0.000 | 0.000 | |
172 | B | 320 | ILE | 0 | -0.034 | 17.652 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 | |
173 | B | 321 | GLY | 0 | 0.050 | 21.470 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 | |
174 | B | 322 | MET | 0 | -0.014 | 25.001 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 | |
175 | B | 323 | GLU | -1 | -0.862 | 27.676 | -20.487 | -20.487 | 0.000 | 0.000 | 0.000 | 0.000 | |
176 | B | 324 | VAL | 0 | -0.002 | 30.558 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 | |
177 | B | 325 | THR | 0 | 0.010 | 32.883 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 | |
178 | B | 326 | PRO | 0 | 0.049 | 35.586 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
179 | B | 327 | SER | 0 | -0.044 | 34.142 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 | |
180 | B | 328 | GLY | 0 | -0.007 | 33.466 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 | |
181 | B | 329 | THR | 0 | 0.007 | 29.254 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
182 | B | 330 | TRP | 0 | -0.038 | 27.198 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 | |
183 | B | 331 | LEU | 0 | 0.012 | 20.577 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 | |
184 | B | 332 | THR | 0 | -0.020 | 23.321 | -1.073 | -1.073 | 0.000 | 0.000 | 0.000 | 0.000 | |
185 | B | 333 | TYR | 0 | -0.067 | 18.365 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 | |
186 | B | 334 | THR | 0 | 0.033 | 19.937 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 | |
187 | B | 335 | GLY | 0 | 0.063 | 16.450 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 | |
188 | B | 336 | ALA | 0 | 0.000 | 15.597 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 | |
189 | B | 337 | ILE | 0 | -0.044 | 9.702 | -2.769 | -2.769 | 0.000 | 0.000 | 0.000 | 0.000 | |
190 | B | 338 | LYS | 1 | 0.829 | 10.413 | 45.401 | 45.401 | 0.000 | 0.000 | 0.000 | 0.000 | |
191 | B | 339 | LEU | 0 | 0.012 | 10.250 | -5.658 | -5.658 | 0.000 | 0.000 | 0.000 | 0.000 | |
192 | B | 340 | ASP | -1 | -0.864 | 6.970 | -59.861 | -59.861 | 0.000 | 0.000 | 0.000 | 0.000 | |
193 | B | 341 | ASP | -1 | -0.782 | 9.806 | -37.366 | -37.366 | 0.000 | 0.000 | 0.000 | 0.000 | |
194 | B | 342 | LYS | 1 | 0.964 | 9.924 | 43.672 | 43.672 | 0.000 | 0.000 | 0.000 | 0.000 | |
195 | B | 343 | ASP | -1 | -0.721 | 9.443 | -52.072 | -52.072 | 0.000 | 0.000 | 0.000 | 0.000 | |
196 | B | 344 | PRO | 0 | 0.061 | 10.915 | 2.667 | 2.667 | 0.000 | 0.000 | 0.000 | 0.000 | |
197 | B | 345 | ASN | 0 | -0.061 | 12.702 | 4.923 | 4.923 | 0.000 | 0.000 | 0.000 | 0.000 | |
198 | B | 346 | PHE | 0 | 0.007 | 13.346 | 0.957 | 0.957 | 0.000 | 0.000 | 0.000 | 0.000 | |
199 | B | 347 | LYS | 1 | 1.026 | 14.835 | 27.555 | 27.555 | 0.000 | 0.000 | 0.000 | 0.000 | |
200 | B | 348 | ASP | -1 | -0.776 | 17.185 | -28.811 | -28.811 | 0.000 | 0.000 | 0.000 | 0.000 | |
201 | B | 349 | GLN | 0 | -0.005 | 10.906 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 | |
202 | B | 350 | VAL | 0 | 0.049 | 16.219 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 | |
203 | B | 351 | ILE | 0 | -0.017 | 18.757 | 0.934 | 0.934 | 0.000 | 0.000 | 0.000 | 0.000 | |
204 | B | 352 | LEU | 0 | -0.003 | 17.042 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 | |
205 | B | 353 | LEU | 0 | -0.001 | 15.413 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 | |
206 | B | 354 | ASN | 0 | 0.018 | 19.865 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 | |
207 | B | 355 | LYS | 1 | 0.877 | 23.036 | 24.907 | 24.907 | 0.000 | 0.000 | 0.000 | 0.000 | |
208 | B | 356 | HIS | 0 | 0.031 | 21.284 | 1.365 | 1.365 | 0.000 | 0.000 | 0.000 | 0.000 | |
209 | B | 357 | ILE | 0 | -0.003 | 20.026 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
210 | B | 358 | ASP | -1 | -0.733 | 24.046 | -22.093 | -22.093 | 0.000 | 0.000 | 0.000 | 0.000 | |
211 | B | 359 | ALA | 0 | 0.022 | 26.922 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 | |
212 | B | 360 | TYR | 0 | 0.028 | 28.659 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 | |
213 | B | 361 | LYS | 1 | 0.836 | 30.672 | 20.678 | 20.678 | 0.000 | 0.000 | 0.000 | 0.000 | |
214 | B | 362 | THR | 0 | -0.024 | 32.121 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 | |
215 | B | 363 | PHE | 0 | -0.095 | 28.966 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 | |
216 | B | 364 | PRO | -1 | -0.881 | 34.910 | -15.919 | -15.919 | 0.000 | 0.000 | 0.000 | 0.000 | |
217 | A | 501 | HOH | 0 | -0.018 | 27.160 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 | |
218 | A | 502 | HOH | 0 | -0.054 | 20.101 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 | |
219 | A | 503 | HOH | 0 | -0.019 | 31.993 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 | |
220 | A | 504 | HOH | 0 | -0.027 | 25.763 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 | |
221 | A | 505 | HOH | 0 | 0.017 | 23.701 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 | |
222 | A | 506 | HOH | 0 | -0.025 | 26.753 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 | |
223 | A | 507 | HOH | 0 | -0.048 | 13.823 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 | |
224 | A | 508 | HOH | 0 | -0.046 | 30.303 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 | |
225 | A | 509 | HOH | 0 | -0.036 | 24.043 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 | |
226 | A | 510 | HOH | 0 | 0.039 | 5.573 | 1.936 | 1.936 | 0.000 | 0.000 | 0.000 | 0.000 | |
227 | A | 511 | HOH | 0 | -0.023 | 26.990 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 | |
228 | A | 512 | HOH | 0 | -0.052 | 21.734 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 | |
229 | A | 513 | HOH | 0 | -0.020 | 12.405 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 | |
230 | A | 514 | HOH | 0 | -0.020 | 22.892 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 | |
231 | A | 515 | HOH | 0 | 0.017 | 25.189 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 | |
232 | A | 516 | HOH | 0 | -0.060 | 24.354 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 | |
233 | A | 517 | HOH | 0 | -0.030 | 19.661 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 | |
234 | A | 518 | HOH | 0 | -0.019 | 29.044 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 | |
235 | A | 519 | HOH | 0 | -0.024 | 14.964 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 | |
236 | A | 520 | HOH | 0 | -0.051 | 21.835 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 | |
237 | A | 521 | HOH | 0 | -0.005 | 15.814 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 | |
238 | A | 522 | HOH | 0 | -0.033 | 14.762 | -1.311 | -1.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
239 | A | 523 | HOH | 0 | -0.017 | 20.443 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 | |
240 | A | 524 | HOH | 0 | -0.046 | 15.753 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 | |
241 | A | 525 | HOH | 0 | -0.014 | 23.741 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 | |
242 | A | 526 | HOH | 0 | -0.011 | 1.844 | -17.858 | -20.362 | 10.316 | -4.739 | -3.073 | -0.059 | |
243 | A | 527 | HOH | 0 | 0.035 | 25.734 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 | |
244 | A | 528 | HOH | 0 | -0.041 | 21.449 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
245 | A | 529 | HOH | 0 | 0.039 | 10.196 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 | |
246 | A | 530 | HOH | 0 | 0.016 | 17.683 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 | |
247 | A | 531 | HOH | 0 | -0.033 | 25.343 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 | |
248 | A | 532 | HOH | 0 | -0.018 | 28.431 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 | |
249 | A | 533 | HOH | 0 | -0.025 | 21.817 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 | |
250 | A | 534 | HOH | 0 | -0.013 | 18.913 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 | |
251 | A | 535 | HOH | 0 | -0.023 | 31.253 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
252 | A | 536 | HOH | 0 | -0.001 | 16.243 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
253 | A | 537 | HOH | 0 | -0.025 | 9.711 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 | |
254 | A | 538 | HOH | 0 | 0.000 | 26.913 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 | |
255 | A | 539 | HOH | 0 | 0.041 | 18.098 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
256 | A | 540 | HOH | 0 | 0.004 | 8.003 | -1.252 | -1.252 | 0.000 | 0.000 | 0.000 | 0.000 | |
257 | A | 541 | HOH | 0 | -0.021 | 25.054 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 | |
258 | A | 542 | HOH | 0 | -0.025 | 24.230 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 | |
259 | A | 543 | HOH | 0 | -0.019 | 21.211 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 | |
260 | A | 544 | HOH | 0 | 0.009 | 18.707 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
261 | A | 545 | HOH | 0 | 0.001 | 7.368 | -3.454 | -3.454 | 0.000 | 0.000 | 0.000 | 0.000 | |
262 | A | 546 | HOH | 0 | -0.005 | 31.005 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 | |
263 | A | 547 | HOH | 0 | -0.019 | 25.284 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 | |
264 | A | 548 | HOH | 0 | -0.035 | 17.893 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 | |
265 | A | 549 | HOH | 0 | -0.035 | 24.198 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 | |
266 | A | 550 | HOH | 0 | -0.021 | 34.006 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
267 | A | 551 | HOH | 0 | 0.008 | 5.928 | -1.520 | -1.520 | 0.000 | 0.000 | 0.000 | 0.000 | |
268 | A | 552 | HOH | 0 | 0.005 | 26.870 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 | |
269 | A | 553 | HOH | 0 | -0.051 | 20.899 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
270 | A | 554 | HOH | 0 | -0.048 | 27.709 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 | |
271 | A | 555 | HOH | 0 | -0.001 | 24.637 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 | |
272 | A | 556 | HOH | 0 | 0.000 | 11.483 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 | |
273 | A | 557 | HOH | 0 | -0.017 | 21.896 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 | |
274 | A | 558 | HOH | 0 | -0.004 | 23.514 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 | |
275 | A | 559 | HOH | 0 | 0.002 | 24.424 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 | |
276 | A | 560 | HOH | 0 | -0.001 | 24.573 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
277 | A | 561 | HOH | 0 | -0.037 | 32.190 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 | |
278 | A | 562 | HOH | 0 | -0.013 | 19.600 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 | |
279 | A | 563 | HOH | 0 | -0.038 | 27.670 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 | |
280 | A | 564 | HOH | 0 | 0.013 | 28.981 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 | |
281 | A | 565 | HOH | 0 | 0.030 | 27.671 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 | |
282 | A | 566 | HOH | 0 | 0.023 | 25.704 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 | |
283 | A | 567 | HOH | 0 | -0.016 | 11.307 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 | |
284 | A | 568 | HOH | 0 | 0.030 | 15.558 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 | |
285 | A | 569 | HOH | 0 | -0.025 | 22.138 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
286 | A | 570 | HOH | 0 | -0.001 | 13.884 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 | |
287 | A | 571 | HOH | 0 | -0.001 | 24.223 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 | |
288 | A | 572 | HOH | 0 | 0.047 | 25.723 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 | |
289 | A | 573 | HOH | 0 | -0.004 | 32.341 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 | |
290 | A | 574 | HOH | 0 | -0.032 | 12.980 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 | |
291 | A | 575 | HOH | 0 | -0.024 | 25.115 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 | |
292 | A | 576 | HOH | 0 | -0.014 | 22.422 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 | |
293 | A | 577 | HOH | 0 | -0.051 | 23.764 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 | |
294 | A | 578 | HOH | 0 | 0.001 | 24.660 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 | |
295 | A | 579 | HOH | 0 | 0.019 | 22.828 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 | |
296 | A | 580 | HOH | 0 | -0.011 | 25.282 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 | |
297 | A | 581 | HOH | 0 | -0.004 | 8.291 | -1.605 | -1.605 | 0.000 | 0.000 | 0.000 | 0.000 | |
298 | A | 582 | HOH | 0 | 0.005 | 16.702 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 | |
299 | A | 583 | HOH | 0 | -0.006 | 8.044 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 | |
300 | A | 584 | HOH | 0 | 0.038 | 22.450 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 | |
301 | A | 585 | HOH | 0 | 0.033 | 2.870 | -7.325 | -6.247 | 0.073 | -0.643 | -0.507 | -0.004 | |
302 | A | 586 | HOH | 0 | 0.029 | 29.719 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 | |
303 | A | 587 | HOH | 0 | -0.022 | 30.109 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 | |
304 | A | 588 | HOH | 0 | 0.009 | 6.953 | -3.737 | -3.737 | 0.000 | 0.000 | 0.000 | 0.000 | |
305 | A | 589 | HOH | 0 | 0.009 | 18.761 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 | |
306 | A | 590 | HOH | 0 | -0.016 | 26.292 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 | |
307 | A | 591 | HOH | 0 | 0.009 | 22.023 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 | |
308 | A | 592 | HOH | 0 | -0.006 | 7.271 | 1.273 | 1.273 | 0.000 | 0.000 | 0.000 | 0.000 | |
309 | A | 593 | HOH | 0 | -0.010 | 28.585 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 | |
310 | A | 594 | HOH | 0 | -0.008 | 34.691 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 | |
311 | A | 595 | HOH | 0 | -0.004 | 6.087 | 2.876 | 2.876 | 0.000 | 0.000 | 0.000 | 0.000 | |
312 | A | 596 | HOH | 0 | -0.017 | 24.716 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 | |
313 | A | 597 | HOH | 0 | -0.001 | 13.541 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 | |
314 | A | 598 | HOH | 0 | 0.041 | 3.033 | -8.719 | -7.384 | 0.215 | -0.774 | -0.775 | -0.008 | |
315 | A | 599 | HOH | 0 | -0.032 | 30.707 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 | |
316 | B | 501 | HOH | 0 | -0.024 | 12.961 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 | |
317 | B | 502 | HOH | 0 | 0.024 | 22.650 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 | |
318 | B | 503 | HOH | 0 | 0.033 | 34.453 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 | |
319 | B | 504 | HOH | 0 | -0.029 | 30.014 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 | |
320 | B | 505 | HOH | 0 | -0.039 | 27.598 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 | |
321 | B | 506 | HOH | 0 | -0.017 | 15.579 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 | |
322 | B | 507 | HOH | 0 | -0.006 | 19.647 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 | |
323 | B | 508 | HOH | 0 | -0.032 | 25.752 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 | |
324 | B | 509 | HOH | 0 | -0.014 | 28.874 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 | |
325 | B | 510 | HOH | 0 | -0.025 | 24.560 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 | |
326 | B | 511 | HOH | 0 | -0.037 | 29.015 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
327 | B | 512 | HOH | 0 | -0.026 | 29.857 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
328 | B | 513 | HOH | 0 | -0.008 | 24.072 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 | |
329 | B | 514 | HOH | 0 | -0.013 | 26.681 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 | |
330 | B | 515 | HOH | 0 | -0.020 | 30.692 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
331 | B | 516 | HOH | 0 | -0.040 | 10.041 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
332 | B | 517 | HOH | 0 | 0.025 | 23.368 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 | |
333 | B | 518 | HOH | 0 | -0.034 | 22.630 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 | |
334 | B | 519 | HOH | 0 | -0.031 | 5.907 | -2.744 | -2.744 | 0.000 | 0.000 | 0.000 | 0.000 | |
335 | B | 520 | HOH | 0 | 0.015 | 19.838 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 | |
336 | B | 521 | HOH | 0 | -0.012 | 16.985 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 | |
337 | B | 522 | HOH | 0 | -0.001 | 27.649 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | |
338 | B | 523 | HOH | 0 | 0.039 | 15.380 | -0.910 | -0.910 | 0.000 | 0.000 | 0.000 | 0.000 | |
339 | B | 524 | HOH | 0 | 0.009 | 11.969 | -1.495 | -1.495 | 0.000 | 0.000 | 0.000 | 0.000 | |
340 | B | 525 | HOH | 0 | -0.015 | 9.762 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 | |
341 | B | 526 | HOH | 0 | 0.025 | 29.670 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 | |
342 | B | 527 | HOH | 0 | 0.013 | 28.006 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 | |
343 | B | 528 | HOH | 0 | -0.019 | 25.161 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 | |
344 | B | 529 | HOH | 0 | -0.039 | 27.436 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 | |
345 | B | 530 | HOH | 0 | -0.025 | 16.727 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 | |
346 | B | 531 | HOH | 0 | -0.013 | 9.481 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 | |
347 | B | 532 | HOH | 0 | -0.005 | 26.290 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 | |
348 | B | 533 | HOH | 0 | -0.053 | 6.039 | -4.087 | -4.087 | 0.000 | 0.000 | 0.000 | 0.000 | |
349 | B | 534 | HOH | 0 | -0.018 | 7.268 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 | |
350 | B | 535 | HOH | 0 | 0.004 | 31.981 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 | |
351 | B | 536 | HOH | 0 | -0.006 | 25.175 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 | |
352 | B | 537 | HOH | 0 | -0.052 | 26.611 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 | |
353 | B | 538 | HOH | 0 | -0.020 | 11.186 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 | |
354 | B | 539 | HOH | 0 | -0.019 | 25.165 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 | |
355 | B | 540 | HOH | 0 | -0.031 | 33.403 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 | |
356 | B | 541 | HOH | 0 | 0.027 | 34.067 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 | |
357 | B | 542 | HOH | 0 | -0.021 | 30.874 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 | |
358 | B | 543 | HOH | 0 | -0.052 | 31.341 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 | |
359 | B | 544 | HOH | 0 | -0.045 | 7.243 | -3.235 | -3.235 | 0.000 | 0.000 | 0.000 | 0.000 | |
360 | B | 545 | HOH | 0 | 0.013 | 8.479 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 | |
361 | B | 546 | HOH | 0 | -0.029 | 16.799 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 | |
362 | B | 547 | HOH | 0 | -0.034 | 16.985 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 | |
363 | B | 548 | HOH | 0 | -0.014 | 13.956 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 | |
364 | B | 549 | HOH | 0 | -0.028 | 22.556 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 | |
365 | B | 550 | HOH | 0 | 0.029 | 27.920 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 | |
366 | B | 551 | HOH | 0 | -0.020 | 26.430 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 | |
367 | B | 552 | HOH | 0 | -0.015 | 15.709 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 | |
368 | B | 553 | HOH | 0 | -0.002 | 16.212 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 | |
369 | B | 554 | HOH | 0 | 0.010 | 29.081 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 | |
370 | B | 555 | HOH | 0 | -0.026 | 20.954 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
371 | B | 556 | HOH | 0 | -0.020 | 17.818 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 | |
372 | B | 557 | HOH | 0 | -0.001 | 9.494 | 1.632 | 1.632 | 0.000 | 0.000 | 0.000 | 0.000 | |
373 | B | 558 | HOH | 0 | -0.044 | 29.869 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 | |
374 | B | 559 | HOH | 0 | -0.040 | 15.054 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 | |
375 | B | 560 | HOH | 0 | -0.042 | 36.964 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 | |
376 | B | 561 | HOH | 0 | -0.011 | 32.960 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 | |
377 | B | 562 | HOH | 0 | -0.011 | 7.743 | 1.106 | 1.106 | 0.000 | 0.000 | 0.000 | 0.000 | |
378 | B | 563 | HOH | 0 | 0.022 | 30.426 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 | |
379 | B | 564 | HOH | 0 | -0.035 | 28.981 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 | |
380 | B | 565 | HOH | 0 | -0.014 | 12.642 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 | |
381 | B | 566 | HOH | 0 | 0.014 | 33.781 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 | |
382 | B | 567 | HOH | 0 | -0.010 | 25.786 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 | |
383 | B | 568 | HOH | 0 | -0.018 | 26.004 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 | |
384 | B | 569 | HOH | 0 | 0.044 | 29.977 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 | |
385 | B | 570 | HOH | 0 | -0.004 | 24.597 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 | |
386 | B | 571 | HOH | 0 | -0.021 | 19.167 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 | |
387 | B | 572 | HOH | 0 | -0.022 | 7.223 | -3.013 | -3.013 | 0.000 | 0.000 | 0.000 | 0.000 | |
388 | B | 573 | HOH | 0 | -0.002 | 28.485 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 | |
389 | B | 574 | HOH | 0 | 0.006 | 30.690 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 | |
390 | B | 575 | HOH | 0 | 0.007 | 30.684 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 | |
391 | B | 576 | HOH | 0 | -0.026 | 20.666 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 | |
392 | B | 577 | HOH | 0 | -0.006 | 24.936 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 | |
393 | B | 578 | HOH | 0 | -0.021 | 9.959 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 | |
394 | B | 579 | HOH | 0 | -0.018 | 34.413 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 | |
395 | B | 580 | HOH | 0 | -0.027 | 31.537 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 | |
396 | B | 581 | HOH | 0 | 0.038 | 17.450 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
397 | B | 582 | HOH | 0 | -0.013 | 11.272 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 | |
398 | B | 583 | HOH | 0 | -0.020 | 39.807 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 | |
399 | B | 584 | HOH | 0 | 0.007 | 21.868 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 | |
400 | B | 585 | HOH | 0 | 0.016 | 33.016 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 | |
401 | B | 586 | HOH | 0 | -0.047 | 28.978 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 | |
402 | B | 587 | HOH | 0 | -0.035 | 32.962 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 | |
403 | B | 588 | HOH | 0 | -0.013 | 24.002 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 | |
404 | B | 589 | HOH | 0 | 0.005 | 28.793 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 | |
405 | B | 590 | HOH | 0 | 0.018 | 24.556 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 | |
406 | B | 591 | HOH | 0 | 0.029 | 31.550 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 | |
407 | B | 592 | HOH | 0 | -0.002 | 24.369 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 | |
408 | B | 593 | HOH | 0 | 0.036 | 31.890 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 | |
409 | B | 594 | HOH | 0 | 0.020 | 5.478 | -2.812 | -2.812 | 0.000 | 0.000 | 0.000 | 0.000 | |
410 | B | 595 | HOH | 0 | 0.028 | 33.988 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 | |
411 | B | 596 | HOH | 0 | 0.020 | 29.321 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 | |
412 | B | 597 | HOH | 0 | 0.040 | 24.965 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |