![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: 39RVL
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 | OptAll |
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 | -1833897.393093 |
---|---|
FMO2-HF: Nuclear repulsion | 1765439.968135 |
FMO2-HF: Total energy | -68457.424958 |
FMO2-MP2: Total energy | -68655.921819 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F029658/ligand_interaction/ligand_F029658.png)
Ligand Interaction
![ligand interaction](./Kdata/F029658/ligand_interaction/ligand_interaction_F029658.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. |
-74.447 | -72.509 | 37.337 | -18.775 | -20.502 | -0.169 |
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 | 0.930 | 0.960 | 2.917 | 16.622 | 19.373 | 0.227 | -1.510 | -1.469 | -0.004 |
4 | A | 180 | LEU | 0 | 0.036 | 0.016 | 5.759 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 181 | THR | 0 | -0.072 | -0.072 | 8.079 | 1.427 | 1.427 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 182 | ALA | 0 | 0.090 | 0.030 | 11.905 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 183 | ASP | -1 | -0.754 | -0.874 | 15.103 | -16.167 | -16.167 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 184 | GLU | -1 | -0.793 | -0.876 | 9.718 | -26.979 | -26.979 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 185 | TYR | 0 | 0.032 | 0.000 | 12.107 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 186 | LEU | 0 | 0.034 | 0.015 | 13.279 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 187 | LYS | 1 | 0.849 | 0.929 | 14.672 | 17.134 | 17.134 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 188 | ILE | 0 | -0.027 | -0.010 | 9.866 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 189 | TYR | 0 | -0.044 | -0.048 | 14.183 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 190 | GLN | 0 | 0.015 | 0.012 | 16.848 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 191 | ALA | 0 | 0.036 | 0.007 | 15.887 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 192 | ALA | 0 | -0.074 | -0.041 | 16.536 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 193 | GLU | -1 | -0.816 | -0.866 | 18.160 | -12.573 | -12.573 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 194 | SER | 0 | -0.028 | 0.003 | 20.214 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 195 | SER | 0 | -0.080 | -0.052 | 17.888 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 196 | PRO | 0 | -0.013 | -0.004 | 18.757 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 197 | CYS | 0 | 0.054 | 0.038 | 20.255 | -0.736 | -0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 198 | TRP | 0 | 0.074 | 0.043 | 15.536 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 199 | LEU | 0 | -0.055 | -0.028 | 13.455 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 200 | ARG | 1 | 0.802 | 0.857 | 16.083 | 13.401 | 13.401 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 201 | LEU | 0 | 0.052 | 0.029 | 17.828 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 202 | ALA | 0 | 0.031 | 0.008 | 14.772 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 203 | MET | 0 | -0.082 | -0.045 | 12.461 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 204 | GLU | -1 | -0.737 | -0.812 | 14.171 | -15.244 | -15.244 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 205 | LEU | 0 | 0.056 | 0.026 | 16.591 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 206 | ALA | 0 | -0.008 | 0.006 | 11.039 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 207 | VAL | 0 | -0.018 | -0.015 | 11.944 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 208 | VAL | 0 | 0.019 | 0.033 | 13.778 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 209 | THR | 0 | 0.011 | -0.001 | 15.745 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 210 | GLY | 0 | 0.059 | 0.044 | 12.327 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 211 | GLN | 0 | -0.005 | -0.002 | 12.106 | -1.500 | -1.500 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 212 | ARG | 1 | 0.829 | 0.895 | 9.487 | 20.586 | 20.586 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 213 | VAL | 0 | 0.017 | 0.001 | 8.268 | 1.698 | 1.698 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 214 | GLY | 0 | 0.008 | 0.023 | 10.858 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 215 | ASP | -1 | -0.715 | -0.857 | 13.073 | -19.424 | -19.424 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 216 | LEU | 0 | -0.016 | -0.021 | 11.925 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 217 | CYS | 0 | -0.132 | -0.060 | 14.534 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 218 | GLU | -1 | -0.884 | -0.943 | 17.313 | -14.012 | -14.012 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 219 | MET | 0 | -0.062 | 0.006 | 17.022 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 220 | LYS | 1 | 0.837 | 0.912 | 20.915 | 12.635 | 12.635 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 221 | TRP | 0 | 0.021 | 0.005 | 24.590 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 222 | SER | 0 | -0.028 | -0.031 | 27.509 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 223 | ASP | -1 | -0.817 | -0.878 | 23.790 | -12.473 | -12.473 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 224 | ILE | 0 | -0.048 | -0.030 | 25.033 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 225 | VAL | 0 | -0.002 | -0.008 | 27.967 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 226 | ASP | -1 | -0.860 | -0.931 | 30.400 | -9.415 | -9.415 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 227 | GLY | 0 | 0.024 | 0.020 | 30.471 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 228 | TYR | 0 | -0.039 | -0.028 | 26.329 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 229 | LEU | 0 | 0.018 | 0.009 | 20.694 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 230 | TYR | 0 | -0.037 | -0.014 | 23.711 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 231 | VAL | 0 | 0.002 | -0.009 | 17.634 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 232 | GLU | -1 | -0.808 | -0.891 | 20.692 | -12.312 | -12.312 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 233 | GLN | 0 | -0.023 | -0.021 | 15.462 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 234 | SER | 0 | 0.049 | -0.007 | 15.131 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 235 | LYS | 1 | 0.869 | 0.940 | 10.912 | 21.179 | 21.179 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 236 | THR | 0 | -0.062 | -0.046 | 14.167 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 237 | GLY | 0 | 0.057 | 0.049 | 16.900 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 238 | VAL | 0 | -0.021 | -0.003 | 18.142 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 239 | LYS | 1 | 0.843 | 0.927 | 20.128 | 11.937 | 11.937 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 240 | ILE | 0 | -0.010 | 0.010 | 18.087 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 241 | ALA | 0 | 0.001 | 0.008 | 22.498 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 242 | ILE | 0 | 0.009 | -0.008 | 18.830 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 243 | PRO | 0 | 0.021 | 0.024 | 23.112 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 244 | THR | 0 | -0.017 | -0.063 | 24.488 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 245 | ALA | 0 | -0.002 | 0.001 | 25.807 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 246 | LEU | 0 | 0.000 | 0.018 | 20.481 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 247 | HIS | 0 | 0.040 | 0.022 | 22.653 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 248 | ILE | 0 | -0.038 | 0.006 | 16.901 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 249 | ASP | -1 | -0.799 | -0.910 | 20.361 | -12.690 | -12.690 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 250 | ALA | 0 | -0.065 | -0.035 | 19.260 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 251 | LEU | 0 | -0.094 | -0.051 | 15.657 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 252 | GLY | 0 | 0.017 | 0.021 | 20.390 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 253 | ILE | 0 | -0.050 | -0.004 | 17.430 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 254 | SER | 0 | 0.032 | -0.006 | 21.587 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 255 | MET | 0 | -0.036 | 0.004 | 21.300 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 256 | LYS | 1 | 0.866 | 0.917 | 22.803 | 10.322 | 10.322 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 257 | GLU | -1 | -0.862 | -0.931 | 25.423 | -10.668 | -10.668 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 258 | THR | 0 | -0.059 | -0.057 | 19.703 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 259 | LEU | 0 | 0.000 | 0.005 | 22.792 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 260 | ASP | -1 | -0.763 | -0.861 | 24.738 | -10.295 | -10.295 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 261 | LYS | 1 | 0.882 | 0.919 | 22.770 | 13.467 | 13.467 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 262 | CYS | 0 | -0.077 | -0.033 | 22.063 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 263 | LYS | 1 | 0.825 | 0.923 | 24.704 | 10.741 | 10.741 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 264 | GLU | -1 | -0.956 | -0.972 | 28.129 | -9.726 | -9.726 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 265 | ILE | 0 | -0.052 | -0.031 | 25.927 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 266 | LEU | 0 | -0.088 | -0.035 | 21.873 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 267 | GLY | 0 | 0.018 | 0.010 | 26.389 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 268 | GLY | 0 | -0.008 | -0.003 | 26.685 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 269 | GLU | -1 | -0.826 | -0.912 | 27.577 | -10.589 | -10.589 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 270 | THR | 0 | 0.006 | -0.024 | 21.881 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 271 | ILE | 0 | -0.040 | -0.015 | 21.175 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 272 | ILE | 0 | 0.011 | 0.005 | 17.098 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 273 | ALA | 0 | 0.002 | 0.013 | 20.322 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 274 | SER | 0 | -0.030 | -0.068 | 22.487 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 275 | THR | 0 | 0.027 | -0.005 | 23.653 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 276 | ARG | 1 | 0.821 | 0.901 | 26.534 | 11.197 | 11.197 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 277 | ARG | 1 | 0.912 | 0.966 | 27.065 | 10.514 | 10.514 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 278 | GLU | -1 | -0.811 | -0.839 | 24.922 | -11.936 | -11.936 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 279 | PRO | 0 | 0.083 | 0.039 | 22.268 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 280 | LEU | 0 | -0.016 | 0.003 | 18.047 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 281 | SER | 0 | 0.056 | 0.017 | 16.399 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 282 | SER | 0 | 0.065 | 0.005 | 10.827 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 283 | GLY | 0 | -0.005 | 0.015 | 11.452 | -2.096 | -2.096 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 284 | THR | 0 | -0.012 | -0.018 | 12.611 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 285 | VAL | 0 | 0.056 | 0.032 | 11.738 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 286 | SER | 0 | -0.005 | -0.017 | 8.609 | -1.703 | -1.703 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 287 | ARG | 1 | 0.884 | 0.952 | 9.774 | 18.659 | 18.659 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 288 | TYR | 0 | 0.034 | -0.006 | 12.084 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 289 | PHE | 0 | 0.065 | 0.043 | 6.921 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 290 | MET | 0 | -0.044 | -0.009 | 8.370 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 291 | ARG | 1 | 0.902 | 0.954 | 9.572 | 18.389 | 18.389 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 292 | ALA | 0 | 0.091 | 0.049 | 13.268 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 293 | ARG | 1 | 0.886 | 0.934 | 4.521 | 38.907 | 38.972 | -0.001 | -0.002 | -0.062 | 0.000 |
118 | A | 294 | LYS | 1 | 0.874 | 0.941 | 10.719 | 22.466 | 22.466 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 295 | ALA | 0 | 0.019 | 0.007 | 12.675 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 296 | SER | 0 | -0.022 | -0.024 | 12.784 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 297 | GLY | 0 | -0.011 | 0.004 | 15.061 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 298 | LEU | 0 | -0.042 | -0.012 | 11.118 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 299 | SER | 0 | -0.040 | -0.018 | 11.029 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 300 | PHE | 0 | -0.025 | -0.032 | 6.705 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 301 | GLU | -1 | -0.859 | -0.919 | 7.351 | -22.200 | -22.200 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 302 | GLY | 0 | 0.018 | 0.006 | 4.350 | -4.369 | -4.345 | -0.001 | -0.011 | -0.012 | 0.000 |
127 | A | 303 | ASP | -1 | -0.942 | -0.970 | 2.185 | -44.036 | -43.502 | 3.195 | -1.711 | -2.017 | -0.006 |
128 | A | 304 | PRO | 0 | -0.005 | -0.010 | 2.425 | -10.059 | -8.348 | 2.048 | -1.617 | -2.142 | -0.022 |
129 | A | 305 | PRO | 0 | -0.007 | 0.031 | 2.637 | -13.323 | -10.297 | 0.791 | -1.468 | -2.350 | -0.014 |
130 | A | 306 | THR | 0 | -0.081 | -0.072 | 2.206 | 11.777 | 14.391 | 1.679 | -1.389 | -2.905 | 0.000 |
131 | A | 307 | PHE | 0 | 0.067 | 0.014 | 4.395 | 0.085 | 0.179 | -0.001 | -0.007 | -0.086 | 0.000 |
132 | A | 308 | HIS | 0 | -0.015 | -0.011 | 2.480 | 10.539 | 12.014 | 0.242 | -0.641 | -1.076 | -0.001 |
133 | A | 309 | GLU | -1 | -0.744 | -0.816 | 1.741 | -124.291 | -134.707 | 29.159 | -10.414 | -8.329 | -0.122 |
134 | A | 310 | LEU | 0 | -0.002 | 0.010 | 5.008 | 5.303 | 5.363 | -0.001 | -0.005 | -0.054 | 0.000 |
135 | A | 311 | ARG | 1 | 0.824 | 0.912 | 7.506 | 28.161 | 28.161 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 312 | SER | 0 | 0.006 | -0.017 | 5.346 | 3.159 | 3.159 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 313 | LEU | 0 | -0.085 | -0.034 | 8.251 | 1.987 | 1.987 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 314 | SER | 0 | 0.006 | -0.006 | 10.735 | 1.993 | 1.993 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 315 | ALA | 0 | 0.018 | 0.011 | 11.497 | 1.491 | 1.491 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 316 | ARG | 1 | 0.874 | 0.933 | 8.129 | 32.203 | 32.203 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 317 | LEU | 0 | -0.034 | -0.008 | 14.134 | 1.187 | 1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 318 | TYR | 0 | 0.067 | -0.006 | 16.160 | 1.133 | 1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 319 | GLU | -1 | -0.851 | -0.897 | 16.802 | -16.835 | -16.835 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 320 | LYS | 1 | 0.766 | 0.853 | 17.290 | 18.013 | 18.013 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 321 | GLN | 0 | -0.096 | -0.053 | 20.392 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 322 | ILE | 0 | -0.015 | 0.001 | 21.707 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 323 | SER | 0 | 0.027 | 0.009 | 21.422 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 324 | ASP | -1 | -0.873 | -0.938 | 18.743 | -14.950 | -14.950 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 325 | LYS | 1 | 0.867 | 0.929 | 19.254 | 11.800 | 11.800 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 326 | PHE | 0 | 0.038 | 0.017 | 19.344 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 327 | ALA | 0 | 0.017 | 0.010 | 15.864 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 328 | GLN | 0 | -0.011 | -0.016 | 14.944 | -1.580 | -1.580 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 329 | HIS | 0 | 0.036 | 0.021 | 17.400 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 330 | LEU | 0 | 0.009 | 0.020 | 16.608 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 331 | LEU | 0 | -0.006 | -0.008 | 11.089 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 332 | GLY | 0 | -0.015 | 0.029 | 14.450 | -0.940 | -0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 333 | HIS | 0 | -0.040 | -0.023 | 11.556 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 342 | PHE | 0 | 0.004 | -0.008 | 27.002 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 343 | ARG | 1 | 0.846 | 0.933 | 29.771 | 10.131 | 10.131 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 344 | ASP | -1 | -0.868 | -0.946 | 30.705 | -9.503 | -9.503 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 345 | ASP | -1 | -0.804 | -0.888 | 30.274 | -9.951 | -9.951 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 346 | ARG | 1 | 0.877 | 0.943 | 33.230 | 8.452 | 8.452 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 347 | GLY | 0 | 0.024 | 0.002 | 33.888 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 348 | ARG | 1 | 0.765 | 0.887 | 26.613 | 10.764 | 10.764 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 349 | GLU | -1 | -0.855 | -0.929 | 28.678 | -10.269 | -10.269 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 350 | TRP | 0 | -0.071 | -0.063 | 23.298 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 351 | ASP | -1 | -0.803 | -0.890 | 23.559 | -12.256 | -12.256 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 352 | LYS | 1 | 0.845 | 0.940 | 25.464 | 10.287 | 10.287 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 353 | ILE | 0 | -0.024 | 0.008 | 21.217 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 354 | GLU | -1 | -0.915 | -0.962 | 24.694 | -9.807 | -9.807 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 355 | ILE | 0 | 0.000 | -0.004 | 24.978 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |