FMODB ID: QYNVY
Calculation Name: 3K66-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3K66
Chain ID: A
UniProt ID: Q10651
Base Structure: X-ray
Registration Date: 2023-06-22
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 | 217 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2436194.265323 |
---|---|
FMO2-HF: Nuclear repulsion | 2344741.913299 |
FMO2-HF: Total energy | -91452.352024 |
FMO2-MP2: Total energy | -91719.089633 |
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:234:SER)
Summations of interaction energy for
fragment #1(A:234:SER)
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. |
-3.584 | 0.769 | 0.423 | -2.706 | -2.07 | -0.01 |
Interaction energy analysis for fragmet #1(A:234:SER)
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 | 236 | ASP | -1 | -0.783 | -0.891 | 2.551 | -10.948 | -6.595 | 0.423 | -2.706 | -2.070 | -0.010 |
4 | A | 237 | PRO | 0 | 0.000 | -0.004 | 4.973 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 238 | TYR | 0 | -0.047 | -0.075 | 6.764 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 239 | PHE | 0 | 0.026 | -0.006 | 7.996 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 240 | LYS | 1 | 0.835 | 0.924 | 4.955 | 3.081 | 3.081 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 241 | ILE | 0 | -0.007 | 0.013 | 10.204 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 242 | ALA | 0 | 0.045 | 0.007 | 12.933 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 243 | ASN | 0 | 0.068 | 0.097 | 16.208 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 244 | TRP | 0 | 0.020 | 0.008 | 15.477 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 245 | THR | 0 | 0.017 | -0.049 | 19.219 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 246 | ASN | 0 | -0.032 | -0.016 | 19.696 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 247 | GLU | -1 | -0.657 | -0.772 | 17.173 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 248 | HIS | 0 | -0.074 | -0.037 | 18.424 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 249 | ASP | -1 | -0.774 | -0.881 | 18.712 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 250 | ASP | -1 | -0.872 | -0.968 | 14.161 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 251 | PHE | 0 | 0.001 | 0.008 | 14.275 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 252 | LYS | 1 | 0.920 | 0.967 | 15.710 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 253 | LYS | 1 | 0.829 | 0.915 | 13.967 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 254 | ALA | 0 | -0.006 | -0.012 | 11.411 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 255 | GLU | -1 | -0.835 | -0.905 | 12.503 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 256 | MET | 0 | -0.012 | 0.008 | 15.213 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 257 | ARG | 1 | 0.894 | 0.935 | 8.877 | 1.485 | 1.485 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 258 | MET | 0 | -0.053 | -0.010 | 11.858 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 259 | ASP | -1 | -0.910 | -0.973 | 12.664 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 260 | GLU | -1 | -0.924 | -0.995 | 14.423 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 261 | LYS | 1 | 0.914 | 0.965 | 8.047 | 1.748 | 1.748 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 262 | HIS | 0 | 0.004 | -0.009 | 13.426 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 263 | ARG | 1 | 1.003 | 1.011 | 16.107 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 264 | LYS | 1 | 0.887 | 0.971 | 14.225 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 265 | LYS | 1 | 0.864 | 0.929 | 11.911 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 266 | VAL | 0 | 0.033 | 0.017 | 17.715 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 267 | ASP | -1 | -0.872 | -0.928 | 21.095 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 268 | LYS | 1 | 0.879 | 0.941 | 17.308 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 269 | VAL | 0 | -0.017 | -0.005 | 20.505 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 270 | MET | 0 | 0.017 | 0.003 | 22.971 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 271 | LYS | 1 | 0.862 | 0.930 | 24.766 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 272 | GLU | -1 | -0.842 | -0.936 | 22.089 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 273 | TRP | 0 | -0.040 | -0.021 | 26.326 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 274 | GLY | 0 | 0.063 | 0.036 | 28.892 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 275 | ASP | -1 | -0.843 | -0.901 | 28.374 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 276 | LEU | 0 | -0.079 | -0.051 | 28.018 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 277 | GLU | -1 | -0.909 | -0.957 | 31.787 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 278 | THR | 0 | -0.043 | -0.025 | 34.268 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 279 | ARG | 1 | 0.843 | 0.915 | 34.805 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 280 | TYR | 0 | -0.079 | -0.101 | 36.519 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 281 | ASN | 0 | 0.003 | -0.021 | 38.322 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 282 | GLU | -1 | -0.897 | -0.931 | 38.686 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 283 | GLN | 0 | -0.015 | -0.021 | 39.539 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 284 | LYS | 1 | 0.946 | 1.001 | 42.180 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 285 | ALA | 0 | 0.029 | 0.010 | 43.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 286 | LYS | 1 | 0.940 | 0.976 | 42.954 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 287 | ASP | -1 | -0.843 | -0.919 | 43.012 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 288 | PRO | 0 | 0.039 | 0.037 | 44.076 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 289 | LYS | 1 | 0.958 | 0.978 | 44.563 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 290 | GLY | 0 | 0.011 | -0.005 | 41.969 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 291 | ALA | 0 | -0.047 | -0.040 | 40.118 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 292 | GLU | -1 | -0.801 | -0.858 | 39.404 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 293 | LYS | 1 | 0.889 | 0.961 | 39.116 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 294 | PHE | 0 | 0.007 | 0.006 | 32.991 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 295 | LYS | 1 | 1.007 | 1.011 | 34.942 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 296 | SER | 0 | 0.008 | 0.008 | 35.079 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 297 | GLN | 0 | -0.055 | -0.036 | 33.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 298 | MET | 0 | 0.013 | -0.005 | 29.666 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 299 | ASN | 0 | 0.013 | 0.031 | 30.196 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 300 | ALA | 0 | 0.046 | 0.036 | 30.215 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 301 | ARG | 1 | 0.843 | 0.924 | 23.443 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 302 | PHE | 0 | 0.029 | 0.010 | 26.057 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 303 | GLN | 0 | 0.024 | -0.003 | 26.322 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 304 | LYS | 1 | 0.969 | 0.974 | 24.979 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 305 | THR | 0 | -0.045 | -0.024 | 20.906 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 306 | VAL | 0 | -0.001 | 0.007 | 21.680 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 307 | SER | 0 | 0.049 | 0.021 | 22.333 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 308 | SER | 0 | -0.018 | 0.005 | 19.118 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 309 | LEU | 0 | 0.003 | -0.013 | 16.811 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 310 | GLU | -1 | -0.970 | -0.984 | 18.647 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 311 | GLU | -1 | -0.949 | -0.978 | 19.493 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 312 | GLU | -1 | -0.852 | -0.918 | 13.059 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 313 | HIS | 0 | -0.003 | -0.001 | 15.906 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 314 | LYS | 1 | 0.975 | 0.988 | 17.281 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 315 | ARG | 1 | 0.920 | 0.956 | 10.623 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 316 | MET | 0 | -0.075 | -0.066 | 10.256 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 317 | ARG | 1 | 0.816 | 0.910 | 14.648 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 318 | LYS | 1 | 1.008 | 1.000 | 17.071 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 319 | GLU | -1 | -0.973 | -0.966 | 11.801 | -1.402 | -1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 320 | ILE | 0 | -0.002 | -0.018 | 12.448 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 321 | GLU | -1 | -0.895 | -0.949 | 14.964 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 322 | ALA | 0 | -0.021 | 0.001 | 18.401 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 323 | VAL | 0 | 0.019 | 0.012 | 14.090 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 324 | HIS | 1 | 0.892 | 0.971 | 17.293 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 325 | GLU | -1 | -0.912 | -0.981 | 18.615 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 326 | GLU | -1 | -0.956 | -0.969 | 18.829 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 327 | ARG | 1 | 0.885 | 0.943 | 12.774 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 328 | VAL | 0 | -0.035 | -0.011 | 20.827 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 329 | GLN | 0 | 0.036 | 0.001 | 23.458 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 330 | ALA | 0 | -0.001 | 0.017 | 22.964 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 331 | MET | 0 | 0.002 | -0.008 | 22.567 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 332 | LEU | 0 | -0.066 | -0.041 | 25.439 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 333 | ASN | 0 | -0.010 | -0.021 | 28.276 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 334 | GLU | -1 | -0.936 | -0.947 | 26.189 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 335 | LYS | 1 | 0.967 | 0.995 | 29.351 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 336 | LYS | 1 | 0.810 | 0.899 | 31.497 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 337 | ARG | 1 | 0.931 | 0.985 | 29.228 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 338 | ASP | -1 | -0.851 | -0.946 | 31.111 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 339 | ALA | 0 | -0.034 | -0.017 | 34.416 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 340 | THR | 0 | -0.056 | -0.045 | 36.730 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 341 | HIS | 0 | -0.034 | -0.003 | 37.289 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 342 | ASP | -1 | -0.840 | -0.920 | 37.396 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 343 | TYR | 0 | -0.053 | -0.039 | 40.289 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 344 | ARG | 1 | 0.972 | 0.951 | 42.457 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 345 | GLN | 0 | 0.014 | 0.018 | 41.653 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 346 | ALA | 0 | -0.039 | -0.032 | 44.365 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 347 | LEU | 0 | 0.065 | 0.016 | 46.220 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 348 | ALA | 0 | 0.024 | 0.023 | 47.677 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 349 | THR | 0 | -0.091 | -0.068 | 47.416 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 350 | HIS | 0 | -0.050 | -0.028 | 49.956 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 351 | VAL | 0 | 0.000 | 0.021 | 52.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 352 | ASN | 0 | -0.075 | -0.011 | 52.386 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 353 | LYS | 1 | 0.974 | 0.978 | 51.253 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 354 | PRO | 0 | 0.032 | -0.012 | 53.391 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 355 | ASN | 0 | 0.000 | 0.049 | 46.764 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 356 | LYS | 1 | 0.935 | 0.955 | 49.794 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 357 | HIS | 0 | 0.023 | 0.009 | 45.560 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 358 | SER | 0 | 0.001 | 0.006 | 45.398 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 359 | VAL | 0 | 0.067 | 0.033 | 45.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 360 | LEU | 0 | 0.023 | 0.014 | 45.701 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 361 | GLN | 0 | -0.034 | -0.019 | 41.705 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 362 | SER | 0 | 0.007 | 0.028 | 41.437 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 363 | LEU | 0 | 0.027 | 0.014 | 41.109 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 364 | LYS | 1 | 0.912 | 0.955 | 41.773 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 365 | ALA | 0 | -0.013 | 0.000 | 37.463 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 366 | TYR | 0 | -0.001 | -0.026 | 37.242 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 367 | ILE | 0 | 0.013 | 0.000 | 38.012 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 368 | ARG | 1 | 0.900 | 0.960 | 35.944 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 369 | ALA | 0 | -0.085 | -0.046 | 33.781 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 370 | GLU | -1 | -0.699 | -0.842 | 33.848 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 371 | GLU | -1 | -0.714 | -0.841 | 35.496 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 372 | LYS | 1 | 0.888 | 0.962 | 27.146 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 373 | ASP | -1 | -0.816 | -0.901 | 31.322 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 374 | ARG | 1 | 0.937 | 0.993 | 32.302 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 375 | MET | 0 | -0.006 | 0.017 | 30.458 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 376 | HIS | 0 | -0.009 | -0.016 | 25.774 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 377 | THR | 0 | -0.036 | -0.022 | 29.753 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 378 | LEU | 0 | 0.005 | -0.003 | 31.496 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 379 | ASN | 0 | 0.033 | 0.006 | 29.591 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 380 | ARG | 1 | 0.886 | 0.960 | 24.238 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 381 | TYR | 0 | -0.015 | -0.019 | 28.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 382 | ARG | 1 | 0.886 | 0.935 | 31.743 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 383 | HIS | 0 | 0.037 | 0.007 | 26.218 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 384 | LEU | 0 | -0.001 | -0.009 | 26.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 385 | LEU | 0 | -0.022 | -0.012 | 29.585 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 386 | LYS | 1 | 0.787 | 0.885 | 30.899 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 387 | ALA | 0 | -0.031 | 0.001 | 26.880 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 388 | ASP | -1 | -0.853 | -0.921 | 27.442 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 389 | SER | 0 | 0.019 | 0.001 | 30.361 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 390 | LYS | 1 | 0.864 | 0.926 | 29.916 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 391 | GLU | -1 | -0.880 | -0.951 | 26.540 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 392 | ALA | 0 | 0.021 | 0.017 | 30.958 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 393 | ALA | 0 | 0.031 | 0.000 | 32.941 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 394 | ALA | 0 | -0.071 | -0.020 | 32.501 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 395 | TYR | 0 | 0.020 | 0.002 | 29.547 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 396 | LYS | 1 | 0.996 | 1.003 | 33.459 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 397 | PRO | 0 | 0.001 | 0.013 | 36.407 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 398 | THR | 0 | 0.044 | 0.000 | 32.256 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 399 | VAL | 0 | -0.014 | 0.004 | 33.537 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 400 | ILE | 0 | -0.009 | -0.012 | 35.713 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 401 | HIS | 0 | -0.024 | -0.004 | 37.335 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 402 | ARG | 1 | 0.933 | 0.960 | 28.854 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 403 | LEU | 0 | 0.004 | -0.005 | 36.579 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 404 | ARG | 1 | 0.985 | 1.006 | 38.776 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 405 | TYR | 0 | 0.012 | -0.010 | 38.822 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 406 | ILE | 0 | -0.044 | 0.008 | 35.124 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 407 | ASP | -1 | -0.825 | -0.899 | 39.321 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 408 | LEU | 0 | -0.059 | -0.027 | 42.871 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 409 | ARG | 1 | 0.890 | 0.952 | 36.508 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 410 | ILE | 0 | 0.040 | 0.051 | 39.855 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 411 | ASN | 0 | 0.023 | -0.008 | 43.155 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 412 | GLY | 0 | -0.023 | -0.009 | 45.857 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 413 | THR | 0 | -0.027 | -0.057 | 42.673 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 414 | LEU | 0 | -0.019 | -0.012 | 45.281 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 415 | ALA | 0 | -0.023 | -0.012 | 48.244 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 416 | MET | 0 | -0.059 | -0.016 | 44.172 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 417 | LEU | 0 | -0.022 | -0.013 | 48.730 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 418 | ARG | 1 | 0.939 | 0.979 | 52.020 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 419 | ASP | -1 | -0.879 | -0.927 | 54.108 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 420 | PHE | 0 | -0.040 | -0.014 | 52.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 421 | PRO | 0 | 0.055 | 0.051 | 56.064 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 422 | ASP | -1 | -0.880 | -0.964 | 57.110 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 423 | LEU | 0 | 0.012 | -0.010 | 51.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 424 | GLU | -1 | -0.981 | -1.000 | 54.226 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 425 | LYS | 1 | 0.914 | 0.964 | 55.334 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 426 | TYR | 0 | -0.005 | -0.019 | 56.231 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 427 | VAL | 0 | 0.005 | 0.003 | 49.699 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 428 | ARG | 1 | 1.029 | 1.017 | 51.094 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 429 | PRO | 0 | -0.011 | 0.004 | 51.135 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 430 | ILE | 0 | 0.013 | 0.008 | 49.066 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 431 | ALA | 0 | -0.001 | -0.005 | 46.721 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 432 | VAL | 0 | -0.002 | -0.007 | 46.702 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 433 | THR | 0 | 0.019 | 0.016 | 47.916 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 434 | TYR | 0 | 0.027 | 0.035 | 39.852 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 435 | TRP | 0 | -0.073 | -0.042 | 41.829 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 436 | LYS | 1 | 0.839 | 0.905 | 43.614 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 437 | ASP | -1 | -0.862 | -0.950 | 44.880 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 438 | TYR | 0 | -0.022 | -0.031 | 35.102 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 439 | ARG | 1 | 0.777 | 0.848 | 40.052 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 440 | ASP | -1 | -0.825 | -0.887 | 40.507 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 441 | GLU | -1 | -0.994 | -0.989 | 39.487 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 442 | VAL | 0 | -0.046 | -0.027 | 34.598 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 443 | SER | 0 | -0.131 | -0.075 | 35.779 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 444 | PRO | 0 | 0.035 | 0.012 | 37.685 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 445 | ASP | -1 | -0.940 | -0.955 | 40.894 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 446 | ILE | 0 | -0.045 | -0.018 | 38.752 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 447 | SER | 0 | 0.035 | 0.006 | 42.082 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 448 | VAL | 0 | -0.056 | -0.022 | 40.006 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 449 | GLU | -1 | -0.780 | -0.854 | 37.952 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 450 | ASP | -1 | -0.956 | -0.967 | 41.088 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |