FMODB ID: XR178
Calculation Name: 2X9Z-A-Xray13
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2X9Z
Chain ID: A
UniProt ID: A0A0H2
Base Structure: X-ray
Registration Date: 2018-03-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 262 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -3333905.299019 |
---|---|
FMO2-HF: Nuclear repulsion | 3235858.176595 |
FMO2-HF: Total energy | -98047.122425 |
FMO2-MP2: Total energy | -98339.373886 |
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:187:ALA)
Summations of interaction energy for
fragment #1(A:187:ALA)
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. |
-138.241 | -135.639 | 0.626 | -1.275 | -1.953 | -0.004 |
Interaction energy analysis for fragmet #1(A:187:ALA)
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 | 189 | PRO | 0 | 0.085 | 0.065 | 3.799 | -2.346 | -0.442 | -0.022 | -0.849 | -1.034 | -0.001 |
4 | A | 190 | LYS | 1 | 0.810 | 0.913 | 5.825 | 35.576 | 35.576 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 191 | ILE | 0 | 0.014 | 0.000 | 8.680 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 192 | ASP | -1 | -0.778 | -0.886 | 12.427 | -16.604 | -16.604 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 193 | LYS | 1 | 0.871 | 0.952 | 15.737 | 13.428 | 13.428 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 194 | ASP | -1 | -0.755 | -0.849 | 19.313 | -12.720 | -12.720 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 195 | PHE | 0 | -0.003 | -0.012 | 22.306 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 196 | LYS | 1 | 0.955 | 0.974 | 23.992 | 10.337 | 10.337 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 197 | GLY | 0 | -0.111 | -0.064 | 23.603 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 198 | LYS | 1 | 0.907 | 0.951 | 22.562 | 11.139 | 11.139 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 199 | ALA | 0 | -0.005 | 0.024 | 17.980 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 200 | ASN | 0 | -0.032 | -0.038 | 15.228 | -1.131 | -1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 201 | PRO | 0 | -0.022 | -0.025 | 11.114 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 202 | ASP | -1 | -0.920 | -0.949 | 10.039 | -26.066 | -26.066 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 203 | THR | 0 | -0.127 | -0.067 | 12.376 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 204 | PRO | 0 | 0.023 | 0.024 | 14.843 | 0.900 | 0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 205 | ARG | 1 | 0.800 | 0.881 | 17.780 | 12.500 | 12.500 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 206 | VAL | 0 | -0.004 | -0.012 | 21.533 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 207 | ASP | -1 | -0.865 | -0.933 | 23.339 | -11.062 | -11.062 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 208 | LYS | 1 | 0.804 | 0.903 | 19.529 | 15.440 | 15.440 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 209 | ASP | -1 | -0.974 | -0.985 | 25.167 | -11.039 | -11.039 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 210 | THR | 0 | -0.029 | -0.001 | 26.900 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 211 | PRO | 0 | -0.033 | -0.015 | 29.665 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 212 | VAL | 0 | -0.018 | -0.011 | 29.738 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 213 | ASN | 0 | 0.014 | -0.006 | 32.409 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 214 | HIS | 1 | 0.793 | 0.890 | 32.259 | 9.011 | 9.011 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 215 | GLN | 0 | 0.028 | 0.019 | 37.303 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 216 | VAL | 0 | 0.032 | 0.016 | 39.437 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 217 | GLY | 0 | -0.021 | -0.013 | 39.975 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 218 | ASP | -1 | -0.841 | -0.903 | 36.417 | -8.242 | -8.242 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 219 | VAL | 0 | -0.015 | -0.013 | 33.579 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 220 | VAL | 0 | -0.038 | -0.015 | 29.700 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 221 | GLU | -1 | -0.943 | -0.987 | 28.472 | -10.203 | -10.203 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 222 | TYR | 0 | 0.021 | 0.002 | 24.503 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 223 | GLU | -1 | -0.842 | -0.939 | 20.616 | -13.635 | -13.635 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 224 | ILE | 0 | 0.001 | 0.011 | 16.705 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 225 | VAL | 0 | 0.002 | 0.001 | 13.864 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 226 | THR | 0 | 0.020 | 0.000 | 10.684 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 227 | LYS | 1 | 0.870 | 0.950 | 8.111 | 22.984 | 22.984 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 228 | ILE | 0 | 0.030 | 0.001 | 7.425 | -3.965 | -3.965 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 229 | PRO | 0 | -0.043 | -0.024 | 2.548 | 0.347 | 0.975 | 0.650 | -0.418 | -0.860 | -0.003 |
44 | A | 230 | ALA | 0 | 0.037 | 0.026 | 4.642 | 3.023 | 3.056 | -0.001 | -0.008 | -0.024 | 0.000 |
45 | A | 231 | LEU | 0 | -0.059 | -0.035 | 5.045 | -6.554 | -6.517 | -0.001 | 0.000 | -0.035 | 0.000 |
46 | A | 232 | ALA | 0 | -0.024 | 0.017 | 6.670 | -2.433 | -2.433 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 233 | ASN | 0 | 0.029 | -0.002 | 7.479 | 4.661 | 4.661 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 234 | TYR | 0 | -0.039 | -0.021 | 6.626 | -2.496 | -2.496 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 235 | ALA | 0 | 0.065 | 0.038 | 11.212 | 1.534 | 1.534 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 236 | THR | 0 | -0.056 | -0.025 | 13.691 | 1.955 | 1.955 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 237 | ALA | 0 | 0.030 | 0.011 | 13.314 | -2.146 | -2.146 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 238 | ASN | 0 | -0.015 | -0.007 | 14.847 | 1.786 | 1.786 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 239 | TRP | 0 | -0.001 | -0.011 | 13.958 | -0.974 | -0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 240 | SER | 0 | -0.029 | -0.007 | 18.831 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 241 | ASP | -1 | -0.737 | -0.883 | 21.458 | -13.651 | -13.651 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 242 | ARG | 1 | 0.752 | 0.869 | 23.816 | 12.461 | 12.461 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 243 | MET | 0 | -0.030 | -0.001 | 26.714 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 244 | THR | 0 | 0.002 | -0.025 | 29.393 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 245 | GLU | -1 | -0.839 | -0.919 | 32.311 | -8.163 | -8.163 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 246 | GLY | 0 | 0.034 | 0.028 | 35.592 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 247 | LEU | 0 | -0.090 | -0.040 | 30.214 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 248 | ALA | 0 | 0.003 | -0.003 | 33.648 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 249 | PHE | 0 | 0.055 | 0.006 | 28.309 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 250 | ASN | 0 | -0.028 | -0.005 | 31.916 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 251 | LYS | 1 | 0.956 | 0.982 | 32.080 | 8.838 | 8.838 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 252 | GLY | 0 | -0.009 | -0.004 | 32.012 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 253 | THR | 0 | -0.107 | -0.070 | 30.420 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 254 | VAL | 0 | 0.032 | 0.020 | 24.764 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 255 | LYS | 1 | 0.869 | 0.945 | 25.593 | 10.719 | 10.719 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 256 | VAL | 0 | 0.044 | 0.023 | 19.680 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 257 | THR | 0 | -0.047 | -0.010 | 20.318 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 258 | VAL | 0 | 0.045 | 0.004 | 14.968 | -0.970 | -0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 259 | ASP | -1 | -0.820 | -0.902 | 14.701 | -19.233 | -19.233 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 260 | ASP | -1 | -0.945 | -0.971 | 17.314 | -13.976 | -13.976 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 261 | VAL | 0 | -0.039 | -0.015 | 20.322 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 262 | ALA | 0 | -0.047 | -0.029 | 21.398 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 263 | LEU | 0 | -0.043 | -0.016 | 18.941 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 264 | GLU | -1 | -0.901 | -0.954 | 22.917 | -10.736 | -10.736 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 265 | ALA | 0 | 0.011 | -0.007 | 25.011 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 266 | GLY | 0 | -0.001 | 0.004 | 26.535 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 267 | ASP | -1 | -0.779 | -0.860 | 21.158 | -13.941 | -13.941 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 268 | TYR | 0 | -0.034 | -0.031 | 21.055 | -0.913 | -0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 269 | ALA | 0 | -0.020 | -0.002 | 22.809 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 270 | LEU | 0 | -0.001 | 0.001 | 24.227 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 271 | THR | 0 | -0.025 | -0.012 | 26.354 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 272 | GLU | -1 | -0.834 | -0.913 | 28.101 | -10.630 | -10.630 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 273 | VAL | 0 | 0.004 | -0.007 | 30.129 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 274 | ALA | 0 | -0.074 | -0.053 | 32.502 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 275 | THR | 0 | 0.068 | 0.027 | 31.603 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 276 | GLY | 0 | 0.052 | 0.030 | 28.192 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 277 | PHE | 0 | -0.045 | -0.013 | 22.501 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 278 | ASP | -1 | -0.775 | -0.869 | 23.556 | -13.511 | -13.511 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 279 | LEU | 0 | -0.015 | -0.002 | 19.926 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 280 | LYS | 1 | 0.970 | 0.989 | 19.480 | 13.281 | 13.281 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 281 | LEU | 0 | -0.008 | -0.002 | 15.111 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 282 | THR | 0 | -0.062 | -0.043 | 19.089 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 283 | ASP | -1 | -0.837 | -0.931 | 19.382 | -15.886 | -15.886 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 284 | ALA | 0 | -0.045 | -0.019 | 19.357 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 285 | GLY | 0 | 0.054 | 0.017 | 19.068 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 286 | LEU | 0 | -0.046 | -0.027 | 14.268 | -1.075 | -1.075 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 287 | ALA | 0 | -0.015 | 0.001 | 14.673 | -1.375 | -1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 288 | LYS | 1 | 0.833 | 0.907 | 16.036 | 13.869 | 13.869 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 289 | VAL | 0 | -0.041 | -0.029 | 11.537 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 290 | ASN | 0 | -0.028 | -0.012 | 10.508 | -4.500 | -4.500 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 291 | ASP | -1 | -0.969 | -0.991 | 10.355 | -21.457 | -21.457 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 292 | GLN | 0 | -0.003 | 0.022 | 10.164 | 2.358 | 2.358 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 293 | ASN | 0 | -0.013 | -0.028 | 9.535 | -2.887 | -2.887 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 294 | ALA | 0 | 0.002 | -0.005 | 9.396 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 295 | GLU | -1 | -0.915 | -0.963 | 6.800 | -32.909 | -32.909 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 296 | LYS | 1 | 0.870 | 0.945 | 8.554 | 22.783 | 22.783 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 297 | THR | 0 | 0.004 | -0.002 | 10.579 | -1.898 | -1.898 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 298 | VAL | 0 | -0.007 | 0.012 | 13.030 | 1.307 | 1.307 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 299 | LYS | 1 | 0.939 | 0.977 | 15.221 | 13.398 | 13.398 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 300 | ILE | 0 | 0.023 | 0.013 | 18.176 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 301 | THR | 0 | -0.015 | -0.015 | 20.831 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 302 | TYR | 0 | -0.078 | -0.049 | 23.530 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 303 | SER | 0 | 0.003 | 0.013 | 27.247 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 304 | ALA | 0 | 0.026 | 0.014 | 30.095 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 305 | THR | 0 | -0.024 | -0.014 | 32.138 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 306 | LEU | 0 | -0.024 | 0.011 | 35.342 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 307 | ASN | 0 | -0.009 | -0.026 | 36.835 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 308 | ASP | -1 | -0.914 | -0.975 | 39.817 | -7.291 | -7.291 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 309 | LYS | 1 | 0.926 | 0.974 | 39.573 | 8.170 | 8.170 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 310 | ALA | 0 | -0.009 | 0.009 | 38.365 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 311 | ILE | 0 | -0.022 | -0.003 | 39.598 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 312 | VAL | 0 | -0.016 | -0.009 | 40.139 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 313 | GLU | -1 | -0.971 | -1.003 | 39.521 | -7.340 | -7.340 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 314 | VAL | 0 | -0.061 | -0.018 | 36.586 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 315 | PRO | 0 | -0.046 | -0.023 | 32.326 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 316 | GLU | -1 | -0.797 | -0.874 | 32.659 | -9.072 | -9.072 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 317 | SER | 0 | -0.019 | -0.023 | 27.098 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 318 | ASN | 0 | -0.073 | -0.053 | 25.322 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 319 | ASP | -1 | -0.815 | -0.889 | 23.078 | -13.025 | -13.025 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 320 | VAL | 0 | 0.012 | -0.004 | 17.961 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 321 | THR | 0 | 0.002 | 0.000 | 17.368 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 322 | PHE | 0 | -0.054 | -0.032 | 10.340 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 323 | ASN | 0 | 0.021 | 0.012 | 13.935 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 324 | TYR | 0 | 0.023 | -0.002 | 7.273 | -2.769 | -2.769 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 325 | GLY | 0 | 0.044 | 0.013 | 10.108 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 326 | ASN | 0 | 0.005 | -0.005 | 7.887 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 327 | ASN | 0 | -0.013 | 0.018 | 11.356 | 1.699 | 1.699 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 328 | PRO | 0 | -0.004 | -0.016 | 14.839 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 329 | ASP | -1 | -0.790 | -0.869 | 15.292 | -19.716 | -19.716 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 330 | HIS | 1 | 0.800 | 0.877 | 17.407 | 15.343 | 15.343 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 331 | GLY | 0 | 0.001 | 0.010 | 18.876 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 332 | ASN | 0 | -0.089 | -0.051 | 19.932 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 333 | THR | 0 | 0.005 | -0.008 | 21.286 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 334 | PRO | 0 | -0.023 | -0.021 | 22.267 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 335 | LYS | 1 | 0.846 | 0.938 | 25.450 | 12.483 | 12.483 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 336 | PRO | 0 | -0.023 | -0.011 | 28.437 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 337 | ASN | 0 | -0.002 | -0.022 | 30.944 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 338 | LYS | 1 | 0.856 | 0.944 | 34.464 | 8.012 | 8.012 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 339 | PRO | 0 | -0.010 | 0.011 | 37.525 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 340 | ASN | 0 | 0.056 | 0.028 | 39.256 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 341 | GLU | -1 | -0.923 | -0.992 | 42.617 | -6.672 | -6.672 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 342 | ASN | 0 | -0.055 | -0.029 | 45.261 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 343 | GLY | 0 | 0.013 | 0.022 | 42.151 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 344 | ASP | -1 | -0.879 | -0.926 | 40.664 | -7.703 | -7.703 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 345 | LEU | 0 | -0.018 | -0.016 | 33.736 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 346 | THR | 0 | -0.028 | -0.029 | 36.425 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 347 | LEU | 0 | -0.023 | 0.008 | 28.873 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 348 | THR | 0 | 0.008 | -0.011 | 32.878 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 349 | LYS | 1 | 0.823 | 0.930 | 24.945 | 12.061 | 12.061 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 350 | THR | 0 | -0.021 | -0.011 | 29.359 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 351 | TRP | 0 | 0.041 | 0.022 | 23.547 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 352 | VAL | 0 | -0.009 | 0.006 | 25.289 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 353 | ASP | -1 | -0.772 | -0.885 | 24.289 | -12.527 | -12.527 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 354 | ALA | 0 | 0.037 | 0.006 | 21.137 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 355 | THR | 0 | -0.123 | -0.078 | 22.796 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 356 | GLY | 0 | 0.016 | 0.001 | 26.018 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 357 | ALA | 0 | -0.039 | -0.007 | 27.557 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 358 | PRO | 0 | -0.007 | -0.014 | 28.871 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 359 | ILE | 0 | -0.034 | 0.003 | 25.385 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 360 | PRO | 0 | -0.006 | -0.016 | 29.974 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 361 | ALA | 0 | 0.018 | 0.002 | 28.392 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 362 | GLY | 0 | -0.002 | 0.007 | 24.663 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 363 | ALA | 0 | -0.056 | -0.039 | 23.608 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 364 | GLU | -1 | -0.924 | -0.962 | 25.591 | -10.656 | -10.656 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 365 | ALA | 0 | -0.014 | 0.004 | 24.801 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 366 | THR | 0 | -0.013 | -0.005 | 24.392 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 367 | PHE | 0 | 0.007 | 0.002 | 24.353 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 368 | ASP | -1 | -0.779 | -0.862 | 23.964 | -12.362 | -12.362 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 369 | LEU | 0 | 0.009 | 0.010 | 26.725 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 370 | VAL | 0 | -0.017 | -0.014 | 25.229 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 371 | ASN | 0 | 0.046 | 0.024 | 28.696 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 372 | ALA | 0 | 0.008 | -0.010 | 28.656 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 373 | GLN | 0 | 0.053 | 0.033 | 29.157 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 374 | ALA | 0 | -0.013 | -0.020 | 30.589 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 375 | GLY | 0 | 0.016 | 0.005 | 27.129 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 376 | LYS | 1 | 0.924 | 0.968 | 26.540 | 9.376 | 9.376 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 377 | VAL | 0 | 0.006 | -0.007 | 25.909 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 378 | VAL | 0 | -0.037 | -0.016 | 28.835 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 379 | GLN | 0 | -0.049 | -0.026 | 31.086 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 380 | THR | 0 | -0.013 | 0.002 | 27.612 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 381 | VAL | 0 | -0.012 | 0.003 | 29.530 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 382 | THR | 0 | 0.015 | -0.006 | 28.980 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 383 | LEU | 0 | -0.049 | -0.007 | 29.243 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 384 | THR | 0 | 0.007 | -0.047 | 29.670 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 385 | THR | 0 | -0.002 | -0.013 | 28.924 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 386 | ASP | -1 | -0.811 | -0.843 | 31.522 | -8.828 | -8.828 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 387 | LYS | 1 | 0.813 | 0.901 | 33.915 | 9.044 | 9.044 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 388 | ASN | 0 | -0.023 | -0.032 | 32.469 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 389 | THR | 0 | 0.002 | -0.002 | 33.713 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 390 | VAL | 0 | 0.005 | 0.006 | 32.059 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 391 | THR | 0 | 0.023 | 0.024 | 35.218 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 392 | VAL | 0 | -0.028 | 0.008 | 33.989 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 393 | ASN | 0 | -0.023 | -0.036 | 37.280 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 394 | GLY | 0 | -0.025 | -0.008 | 39.864 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 395 | LEU | 0 | -0.050 | -0.018 | 36.161 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 396 | ASP | -1 | -0.813 | -0.899 | 39.121 | -7.580 | -7.580 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 397 | LYS | 1 | 0.909 | 0.952 | 39.745 | 6.673 | 6.673 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 398 | ASN | 0 | -0.065 | -0.047 | 41.358 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 399 | THR | 0 | -0.027 | -0.008 | 35.303 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 400 | GLU | -1 | -0.845 | -0.923 | 33.338 | -9.427 | -9.427 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 401 | TYR | 0 | -0.004 | -0.010 | 31.720 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 402 | LYS | 1 | 0.977 | 0.994 | 24.064 | 12.859 | 12.859 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 403 | PHE | 0 | 0.008 | 0.008 | 27.901 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 404 | VAL | 0 | 0.020 | 0.004 | 21.516 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 405 | GLU | -1 | -0.814 | -0.900 | 21.451 | -14.001 | -14.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 406 | ARG | 1 | 0.797 | 0.877 | 20.189 | 12.236 | 12.236 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 407 | SER | 0 | 0.009 | -0.011 | 15.521 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 408 | ILE | 0 | 0.025 | 0.030 | 17.732 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 409 | LYS | 1 | 0.914 | 0.940 | 13.442 | 20.768 | 20.768 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 410 | GLY | 0 | 0.064 | 0.028 | 15.379 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 411 | TYR | 0 | -0.044 | -0.019 | 16.647 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 412 | SER | 0 | -0.022 | -0.022 | 16.479 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 413 | ALA | 0 | -0.016 | -0.003 | 18.715 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 414 | ASP | -1 | -0.803 | -0.890 | 21.571 | -12.830 | -12.830 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 415 | TYR | 0 | 0.002 | 0.000 | 21.720 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 416 | GLN | 0 | -0.049 | -0.024 | 26.535 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 417 | GLU | -1 | -0.822 | -0.909 | 29.764 | -10.823 | -10.823 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 418 | ILE | 0 | -0.024 | 0.003 | 32.073 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 419 | THR | 0 | -0.041 | -0.027 | 34.657 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 420 | THR | 0 | -0.009 | -0.006 | 38.001 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 421 | ALA | 0 | 0.013 | 0.028 | 38.464 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 422 | GLY | 0 | 0.023 | -0.007 | 38.551 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 423 | GLU | -1 | -0.949 | -0.961 | 36.769 | -8.319 | -8.319 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 424 | ILE | 0 | 0.004 | 0.004 | 30.122 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 425 | ALA | 0 | 0.004 | 0.008 | 31.619 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 426 | VAL | 0 | -0.005 | -0.001 | 25.249 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 427 | LYS | 1 | 0.915 | 0.972 | 26.510 | 11.688 | 11.688 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 428 | ASN | 0 | -0.085 | -0.076 | 23.076 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 429 | TRP | 0 | 0.006 | -0.005 | 21.219 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 430 | LYS | 1 | 0.908 | 0.970 | 20.375 | 13.275 | 13.275 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 431 | ASP | -1 | -0.754 | -0.875 | 17.025 | -16.115 | -16.115 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 432 | GLU | -1 | -0.973 | -0.998 | 15.383 | -18.687 | -18.687 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 433 | ASN | 0 | -0.033 | -0.028 | 12.063 | -2.732 | -2.732 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 434 | PRO | 0 | -0.100 | -0.052 | 8.122 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 435 | LYS | 1 | 0.968 | 0.995 | 10.431 | 25.713 | 25.713 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 436 | PRO | 0 | 0.038 | 0.018 | 11.379 | -2.356 | -2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 437 | LEU | 0 | -0.118 | -0.060 | 9.067 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 438 | ASP | -1 | -0.868 | -0.939 | 13.108 | -15.692 | -15.692 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 439 | PRO | 0 | -0.061 | -0.011 | 16.028 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 440 | THR | 0 | 0.062 | 0.028 | 16.858 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 441 | GLU | -1 | -0.885 | -0.954 | 19.648 | -13.706 | -13.706 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 442 | PRO | 0 | -0.043 | -0.001 | 22.621 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 443 | LYS | 1 | 0.968 | 0.984 | 25.249 | 11.710 | 11.710 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 444 | VAL | 0 | -0.034 | -0.004 | 28.944 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 445 | VAL | 0 | 0.016 | 0.012 | 32.239 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 446 | THR | 0 | 0.008 | 0.004 | 35.749 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 447 | TYR | 0 | 0.006 | -0.010 | 37.236 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 448 | GLY | -1 | -0.917 | -0.943 | 42.436 | -6.745 | -6.745 | 0.000 | 0.000 | 0.000 | 0.000 |