![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: JLG99
Calculation Name: 1AE9-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1AE9
Chain ID: A
UniProt ID: P03700
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 171 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1829967.918825 |
---|---|
FMO2-HF: Nuclear repulsion | 1761510.850773 |
FMO2-HF: Total energy | -68457.068052 |
FMO2-MP2: Total energy | -68655.601037 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029659/ligand_interaction/ligand_F029659.png)
Ligand Interaction
![ligand interaction](./Kdata/F029659/ligand_interaction/ligand_interaction_F029659.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:177:ARG)
Summations of interaction energy for
fragment #1(A:177:ARG)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-69.51 | -66.676 | 36.572 | -18.357 | -21.048 | -0.162 |
Interaction energy analysis for fragmet #1(A:177:ARG)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 179 | ARG | 1 | 0.934 | 0.965 | 3.041 | 16.628 | 19.433 | 0.129 | -1.551 | -1.383 | 0.000 |
4 | A | 180 | LEU | 0 | 0.017 | 0.001 | 5.817 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 181 | THR | 0 | -0.071 | -0.078 | 8.092 | 1.746 | 1.746 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 182 | ALA | 0 | 0.069 | 0.018 | 11.743 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 183 | ASP | -1 | -0.761 | -0.885 | 14.859 | -16.124 | -16.124 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 184 | GLU | -1 | -0.780 | -0.870 | 10.201 | -26.379 | -26.379 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 185 | TYR | 0 | 0.018 | -0.003 | 12.395 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 186 | LEU | 0 | 0.040 | 0.016 | 13.419 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 187 | LYS | 1 | 0.856 | 0.938 | 14.736 | 16.893 | 16.893 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 188 | ILE | 0 | -0.014 | -0.007 | 10.057 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 189 | TYR | 0 | -0.041 | -0.041 | 14.598 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 190 | GLN | 0 | 0.021 | 0.012 | 17.051 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 191 | ALA | 0 | 0.039 | 0.013 | 16.066 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 192 | ALA | 0 | -0.082 | -0.037 | 16.629 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 193 | GLU | -1 | -0.837 | -0.892 | 18.310 | -12.399 | -12.399 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 194 | SER | 0 | -0.037 | -0.009 | 20.823 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 195 | SER | 0 | -0.074 | -0.035 | 17.819 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 196 | PRO | 0 | -0.014 | -0.013 | 18.923 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 197 | CYS | 0 | 0.048 | 0.022 | 20.655 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 198 | TRP | 0 | 0.071 | 0.045 | 15.591 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 199 | LEU | 0 | -0.056 | -0.022 | 13.705 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 200 | ARG | 1 | 0.835 | 0.887 | 16.332 | 13.512 | 13.512 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 201 | LEU | 0 | 0.054 | 0.028 | 17.911 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 202 | ALA | 0 | 0.025 | 0.008 | 14.894 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 203 | MET | 0 | -0.081 | -0.042 | 12.763 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 204 | GLU | -1 | -0.736 | -0.815 | 14.285 | -15.205 | -15.205 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 205 | LEU | 0 | 0.049 | 0.021 | 16.707 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 206 | ALA | 0 | -0.006 | 0.001 | 11.186 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 207 | VAL | 0 | -0.032 | -0.017 | 12.262 | -0.790 | -0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 208 | VAL | 0 | 0.024 | 0.036 | 14.038 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 209 | THR | 0 | 0.014 | 0.006 | 15.985 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 210 | GLY | 0 | 0.067 | 0.045 | 12.806 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 211 | GLN | 0 | -0.037 | -0.023 | 12.470 | -1.617 | -1.617 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 212 | ARG | 1 | 0.860 | 0.917 | 9.252 | 21.233 | 21.233 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 213 | VAL | 0 | 0.029 | 0.000 | 8.500 | 1.550 | 1.550 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 214 | GLY | 0 | -0.016 | -0.007 | 10.905 | 1.515 | 1.515 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 215 | ASP | -1 | -0.740 | -0.879 | 12.866 | -18.885 | -18.885 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 216 | LEU | 0 | -0.042 | -0.015 | 12.419 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 217 | CYS | 0 | -0.139 | -0.080 | 14.200 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 218 | GLU | -1 | -0.902 | -0.938 | 16.967 | -14.342 | -14.342 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 219 | MET | 0 | -0.073 | 0.006 | 17.201 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 220 | LYS | 1 | 0.858 | 0.918 | 21.027 | 12.360 | 12.360 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 221 | TRP | 0 | 0.000 | -0.005 | 24.700 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 222 | SER | 0 | -0.016 | -0.002 | 27.531 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 223 | ASP | -1 | -0.800 | -0.874 | 24.010 | -12.259 | -12.259 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 224 | ILE | 0 | -0.041 | -0.023 | 25.139 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 225 | VAL | 0 | -0.038 | -0.017 | 28.009 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 226 | ASP | -1 | -0.900 | -0.958 | 30.848 | -9.116 | -9.116 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 227 | GLY | 0 | 0.025 | 0.012 | 30.051 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 228 | TYR | 0 | -0.023 | -0.019 | 26.563 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 229 | LEU | 0 | 0.018 | 0.009 | 20.782 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 230 | TYR | 0 | -0.052 | -0.030 | 23.527 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 231 | VAL | 0 | 0.012 | -0.001 | 17.865 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 232 | GLU | -1 | -0.830 | -0.897 | 20.812 | -12.453 | -12.453 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 233 | GLN | 0 | -0.064 | -0.039 | 15.295 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 234 | SER | 0 | 0.039 | -0.002 | 15.218 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 235 | LYS | 1 | 0.885 | 0.946 | 10.600 | 22.520 | 22.520 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 236 | THR | 0 | -0.025 | -0.033 | 14.199 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 237 | GLY | 0 | 0.074 | 0.062 | 16.818 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 238 | VAL | 0 | -0.045 | -0.017 | 18.125 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 239 | LYS | 1 | 0.860 | 0.928 | 19.958 | 12.036 | 12.036 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 240 | ILE | 0 | 0.012 | 0.017 | 18.428 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 241 | ALA | 0 | -0.011 | -0.005 | 22.707 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 242 | ILE | 0 | 0.000 | -0.017 | 18.976 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 243 | PRO | 0 | 0.034 | 0.039 | 23.274 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 244 | THR | 0 | -0.018 | -0.048 | 24.457 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 245 | ALA | 0 | 0.001 | 0.002 | 25.808 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 246 | LEU | 0 | -0.009 | 0.012 | 20.870 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 247 | HIS | 0 | 0.044 | 0.014 | 23.059 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 248 | ILE | 0 | -0.033 | 0.007 | 17.322 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 249 | ASP | -1 | -0.832 | -0.940 | 20.635 | -12.525 | -12.525 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 250 | ALA | 0 | -0.066 | -0.034 | 19.217 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 251 | LEU | 0 | -0.077 | -0.042 | 15.753 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 252 | GLY | 0 | 0.017 | 0.029 | 20.468 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 253 | ILE | 0 | -0.062 | -0.021 | 17.562 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 254 | SER | 0 | 0.044 | 0.012 | 21.701 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 255 | MET | 0 | -0.019 | 0.012 | 21.347 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 256 | LYS | 1 | 0.870 | 0.913 | 23.064 | 10.218 | 10.218 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 257 | GLU | -1 | -0.863 | -0.932 | 25.707 | -10.576 | -10.576 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 258 | THR | 0 | -0.039 | -0.043 | 20.033 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 259 | LEU | 0 | -0.006 | -0.002 | 22.751 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 260 | ASP | -1 | -0.760 | -0.860 | 24.833 | -10.230 | -10.230 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 261 | LYS | 1 | 0.886 | 0.928 | 22.922 | 13.446 | 13.446 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 262 | CYS | 0 | -0.098 | -0.043 | 22.257 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 263 | LYS | 1 | 0.879 | 0.951 | 24.806 | 10.621 | 10.621 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 264 | GLU | -1 | -0.964 | -0.982 | 28.220 | -9.738 | -9.738 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 265 | ILE | 0 | -0.065 | -0.036 | 26.304 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 266 | LEU | 0 | -0.094 | -0.033 | 21.892 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 267 | GLY | 0 | 0.012 | 0.008 | 26.387 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 268 | GLY | 0 | 0.012 | 0.007 | 26.656 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 269 | GLU | -1 | -0.869 | -0.949 | 27.322 | -10.663 | -10.663 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 270 | THR | 0 | -0.008 | -0.022 | 22.028 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 271 | ILE | 0 | -0.044 | -0.028 | 21.540 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 272 | ILE | 0 | 0.012 | 0.005 | 17.342 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 273 | ALA | 0 | 0.003 | 0.009 | 20.651 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 274 | SER | 0 | -0.027 | -0.057 | 22.627 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 275 | THR | 0 | 0.044 | 0.002 | 23.532 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 276 | ARG | 1 | 0.822 | 0.903 | 26.573 | 11.271 | 11.271 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 277 | ARG | 1 | 0.895 | 0.949 | 26.873 | 10.419 | 10.419 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 278 | GLU | -1 | -0.813 | -0.845 | 24.592 | -12.051 | -12.051 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 279 | PRO | 0 | 0.082 | 0.042 | 21.924 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 280 | LEU | 0 | -0.025 | -0.005 | 17.698 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 281 | SER | 0 | 0.061 | 0.029 | 16.095 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 282 | SER | 0 | 0.104 | 0.019 | 10.637 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 283 | GLY | 0 | -0.017 | 0.006 | 11.540 | -1.864 | -1.864 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 284 | THR | 0 | -0.025 | -0.026 | 12.636 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 285 | VAL | 0 | 0.074 | 0.045 | 11.826 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 286 | SER | 0 | -0.008 | -0.019 | 8.656 | -1.751 | -1.751 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 287 | ARG | 1 | 0.902 | 0.967 | 9.994 | 19.143 | 19.143 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 288 | TYR | 0 | 0.044 | -0.007 | 12.041 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 289 | PHE | 0 | 0.060 | 0.046 | 7.180 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 290 | MET | 0 | -0.043 | -0.015 | 8.265 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 291 | ARG | 1 | 0.897 | 0.944 | 9.605 | 18.719 | 18.719 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 292 | ALA | 0 | 0.078 | 0.051 | 13.149 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 293 | ARG | 1 | 0.894 | 0.935 | 4.888 | 38.321 | 38.321 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 294 | LYS | 1 | 0.876 | 0.941 | 10.406 | 23.182 | 23.182 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 295 | ALA | 0 | 0.012 | 0.010 | 12.653 | 0.750 | 0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 296 | SER | 0 | -0.030 | -0.024 | 13.170 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 297 | GLY | 0 | 0.002 | 0.011 | 14.773 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 298 | LEU | 0 | -0.044 | -0.011 | 11.330 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 299 | SER | 0 | -0.031 | -0.008 | 11.285 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 300 | PHE | 0 | -0.010 | -0.037 | 6.638 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 301 | GLU | -1 | -0.894 | -0.928 | 7.436 | -22.163 | -22.163 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 302 | GLY | 0 | 0.043 | 0.017 | 4.298 | -3.568 | -3.543 | -0.001 | -0.012 | -0.012 | 0.000 |
127 | A | 303 | ASP | -1 | -0.934 | -0.969 | 2.259 | -45.795 | -44.860 | 2.762 | -1.648 | -2.048 | -0.007 |
128 | A | 304 | PRO | 0 | -0.033 | -0.029 | 2.403 | -9.595 | -7.925 | 2.408 | -1.742 | -2.336 | -0.022 |
129 | A | 305 | PRO | 0 | -0.007 | 0.031 | 2.537 | -15.528 | -12.655 | 1.442 | -1.508 | -2.807 | -0.017 |
130 | A | 306 | THR | 0 | -0.063 | -0.060 | 2.270 | 13.122 | 16.001 | 1.489 | -1.399 | -2.970 | 0.002 |
131 | A | 307 | PHE | 0 | 0.078 | 0.019 | 4.451 | 0.481 | 0.582 | -0.001 | -0.007 | -0.093 | 0.000 |
132 | A | 308 | HIS | 0 | -0.008 | -0.013 | 2.548 | 10.382 | 11.790 | 0.206 | -0.583 | -1.031 | -0.001 |
133 | A | 309 | GLU | -1 | -0.748 | -0.816 | 1.749 | -123.366 | -133.289 | 28.139 | -9.899 | -8.317 | -0.117 |
134 | A | 310 | LEU | 0 | -0.018 | -0.005 | 4.943 | 5.096 | 5.157 | -0.001 | -0.008 | -0.051 | 0.000 |
135 | A | 311 | ARG | 1 | 0.836 | 0.922 | 7.338 | 28.419 | 28.419 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 312 | SER | 0 | -0.001 | -0.018 | 5.913 | 3.099 | 3.099 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 313 | LEU | 0 | -0.082 | -0.035 | 8.620 | 2.374 | 2.374 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 314 | SER | 0 | 0.007 | -0.004 | 10.809 | 2.004 | 2.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 315 | ALA | 0 | 0.034 | 0.017 | 11.941 | 1.520 | 1.520 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 316 | ARG | 1 | 0.888 | 0.952 | 8.537 | 30.692 | 30.692 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 317 | LEU | 0 | -0.024 | -0.015 | 14.566 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 318 | TYR | 0 | 0.043 | -0.011 | 16.303 | 1.199 | 1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 319 | GLU | -1 | -0.859 | -0.896 | 17.149 | -16.507 | -16.507 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 320 | LYS | 1 | 0.741 | 0.845 | 17.310 | 17.684 | 17.684 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 321 | GLN | 0 | -0.065 | -0.030 | 20.715 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 322 | ILE | 0 | -0.010 | 0.006 | 21.880 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 323 | SER | 0 | 0.051 | 0.020 | 21.780 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 324 | ASP | -1 | -0.882 | -0.949 | 19.283 | -14.632 | -14.632 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 325 | LYS | 1 | 0.899 | 0.947 | 19.451 | 11.684 | 11.684 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 326 | PHE | 0 | 0.031 | 0.014 | 19.598 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 327 | ALA | 0 | 0.029 | 0.019 | 15.979 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 328 | GLN | 0 | -0.007 | -0.008 | 14.748 | -1.368 | -1.368 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 329 | HIS | 0 | 0.020 | 0.024 | 17.525 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 330 | LEU | 0 | -0.001 | 0.014 | 16.701 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 331 | LEU | 0 | -0.045 | -0.030 | 11.253 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 332 | GLY | 0 | 0.005 | 0.041 | 14.467 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 333 | HIS | 0 | -0.039 | -0.027 | 11.864 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 342 | PHE | 0 | -0.009 | -0.014 | 27.222 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 343 | ARG | 1 | 0.924 | 0.969 | 30.042 | 10.108 | 10.108 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 344 | ASP | -1 | -0.867 | -0.936 | 30.714 | -9.506 | -9.506 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 345 | ASP | -1 | -0.848 | -0.918 | 30.561 | -9.833 | -9.833 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 346 | ARG | 1 | 0.923 | 0.968 | 33.375 | 8.382 | 8.382 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 347 | GLY | 0 | -0.007 | -0.014 | 33.982 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 348 | ARG | 1 | 0.845 | 0.919 | 27.517 | 10.485 | 10.485 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 349 | GLU | -1 | -0.861 | -0.921 | 29.154 | -10.057 | -10.057 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 350 | TRP | 0 | -0.111 | -0.074 | 23.562 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 351 | ASP | -1 | -0.817 | -0.905 | 23.633 | -12.245 | -12.245 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 352 | LYS | 1 | 0.851 | 0.939 | 25.056 | 9.949 | 9.949 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 353 | ILE | 0 | -0.013 | 0.008 | 21.592 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 354 | GLU | -1 | -0.930 | -0.981 | 24.987 | -9.803 | -9.803 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 355 | ILE | 0 | -0.007 | -0.004 | 25.533 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |