FMODB ID: M36ZZ
Calculation Name: 4L9H-A-Xray319
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4L9H
Chain ID: A
UniProt ID: Q9Y3I1
Base Structure: X-ray
Registration Date: 2021-09-07
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200129 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 156 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -1498517.421083 |
---|---|
FMO2-HF: Nuclear repulsion | 1437675.581148 |
FMO2-HF: Total energy | -60841.839935 |
FMO2-MP2: Total energy | -61017.786102 |
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:176:GLY )
Summations of interaction energy for
fragment #1(A:176:GLY )
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. |
0.939 | 2.438 | 0.001 | -0.728 | -0.773 | 0.004 |
Interaction energy analysis for fragmet #1(A:176:GLY )
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 | 178 | SER | 0 | -0.006 | 0.007 | 3.779 | 0.282 | 1.781 | 0.001 | -0.728 | -0.773 | 0.004 |
4 | A | 179 | SER | 0 | 0.014 | 0.010 | 5.966 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 180 | PRO | 0 | -0.006 | 0.001 | 8.320 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 181 | HIS | 0 | 0.065 | 0.016 | 11.338 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 182 | SER | 0 | 0.010 | -0.003 | 14.072 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 183 | LEU | 0 | -0.008 | 0.012 | 13.528 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 184 | GLU | -1 | -0.910 | -0.944 | 14.206 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 185 | THR | 0 | 0.007 | -0.005 | 16.137 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 186 | LEU | 0 | -0.010 | -0.012 | 19.244 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 187 | TYR | 0 | 0.017 | -0.008 | 18.642 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 188 | GLN | 0 | -0.032 | -0.013 | 20.340 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 189 | SER | 0 | -0.019 | -0.007 | 22.081 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 190 | ALA | 0 | -0.066 | -0.038 | 23.837 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 191 | ASP | -1 | -0.925 | -0.943 | 25.021 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 192 | CYS | 0 | -0.067 | -0.027 | 23.513 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 193 | SER | 0 | 0.002 | -0.004 | 25.913 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 194 | ASP | -1 | -0.875 | -0.942 | 27.324 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 195 | ALA | 0 | 0.018 | -0.012 | 24.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 196 | ASN | 0 | 0.005 | -0.007 | 24.484 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 197 | ASP | -1 | -0.695 | -0.802 | 26.134 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 198 | ALA | 0 | 0.044 | 0.028 | 20.827 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 199 | LEU | 0 | -0.003 | 0.011 | 21.129 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 200 | ILE | 0 | -0.012 | -0.010 | 22.552 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 201 | VAL | 0 | 0.061 | 0.034 | 19.755 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 202 | LEU | 0 | -0.010 | 0.004 | 15.877 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 203 | ILE | 0 | -0.038 | -0.023 | 19.628 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 204 | HIS | 0 | 0.064 | 0.052 | 22.409 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 205 | LEU | 0 | 0.025 | 0.011 | 15.373 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 206 | LEU | 0 | -0.010 | -0.007 | 16.862 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 207 | MET | 0 | -0.053 | -0.013 | 19.924 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 208 | LEU | 0 | -0.018 | -0.006 | 20.807 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 209 | GLU | -1 | -0.974 | -0.982 | 15.153 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 210 | SER | 0 | -0.069 | -0.029 | 19.548 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 211 | GLY | 0 | -0.013 | -0.002 | 22.212 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 212 | TYR | 0 | -0.038 | -0.022 | 24.494 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 213 | ILE | 0 | -0.025 | -0.024 | 25.889 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 214 | PRO | 0 | -0.005 | 0.004 | 26.553 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 215 | GLN | 0 | 0.025 | -0.001 | 29.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 216 | GLY | 0 | -0.005 | -0.013 | 31.813 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 217 | THR | 0 | 0.017 | 0.011 | 27.665 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 218 | GLU | -1 | -0.863 | -0.922 | 29.520 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 219 | ALA | 0 | 0.014 | 0.009 | 25.694 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 220 | LYS | 1 | 0.965 | 0.982 | 23.481 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 221 | ALA | 0 | -0.031 | -0.017 | 20.154 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 222 | LEU | 0 | -0.039 | -0.026 | 20.665 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 223 | SER | 0 | 0.069 | 0.037 | 23.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 224 | MET | 0 | -0.031 | -0.004 | 24.370 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 225 | PRO | 0 | -0.060 | -0.026 | 26.553 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 226 | GLU | -1 | -0.869 | -0.945 | 29.885 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 227 | LYS | 1 | 0.845 | 0.916 | 33.084 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 228 | TRP | 0 | 0.042 | 0.032 | 26.921 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 229 | LYS | 1 | 0.899 | 0.939 | 30.153 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 230 | LEU | 0 | -0.043 | -0.034 | 32.476 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 231 | SER | 0 | 0.000 | -0.010 | 36.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 232 | GLY | 0 | 0.006 | 0.020 | 35.854 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 233 | VAL | 0 | -0.045 | -0.011 | 34.638 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 234 | TYR | 0 | -0.016 | -0.044 | 29.443 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 235 | LYS | 1 | 0.902 | 0.947 | 32.455 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 236 | LEU | 0 | 0.037 | 0.033 | 26.826 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 237 | GLN | 0 | -0.055 | -0.034 | 30.950 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 238 | TYR | 0 | 0.018 | -0.029 | 26.055 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 239 | MET | 0 | 0.025 | 0.020 | 31.241 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 240 | HIS | 0 | 0.039 | -0.006 | 26.129 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 241 | PRO | 0 | 0.019 | 0.026 | 28.026 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 242 | LEU | 0 | -0.026 | -0.007 | 28.172 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 243 | CYS | 0 | -0.052 | -0.026 | 31.425 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 244 | GLU | -1 | -0.887 | -0.935 | 34.209 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 245 | GLY | 0 | 0.033 | 0.021 | 36.789 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 246 | SER | 0 | -0.082 | -0.042 | 36.412 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 247 | SER | 0 | -0.029 | -0.009 | 35.149 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 248 | ALA | 0 | 0.042 | 0.019 | 31.776 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 249 | THR | 0 | -0.041 | -0.030 | 33.030 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 250 | LEU | 0 | 0.003 | 0.005 | 27.363 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 251 | THR | 0 | 0.002 | -0.004 | 31.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 252 | CYS | 0 | -0.042 | -0.019 | 29.703 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 253 | VAL | 0 | 0.044 | 0.009 | 32.049 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 254 | PRO | 0 | 0.031 | 0.025 | 32.402 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 255 | LEU | 0 | -0.006 | 0.000 | 33.681 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 256 | GLY | 0 | 0.001 | 0.003 | 34.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 257 | ASN | 0 | 0.008 | -0.002 | 31.237 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 258 | LEU | 0 | -0.033 | -0.017 | 30.176 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 259 | ILE | 0 | 0.030 | 0.021 | 27.377 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 260 | VAL | 0 | -0.045 | -0.024 | 30.025 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 261 | VAL | 0 | 0.026 | 0.004 | 27.496 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 262 | ASN | 0 | -0.031 | -0.020 | 30.937 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 263 | ALA | 0 | 0.022 | 0.009 | 31.273 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 264 | THR | 0 | -0.027 | -0.020 | 33.211 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 265 | LEU | 0 | 0.016 | 0.010 | 35.281 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 266 | LYS | 1 | 0.925 | 0.977 | 37.345 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 267 | ILE | 0 | 0.050 | 0.004 | 39.204 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 268 | ASN | 0 | 0.024 | 0.019 | 41.954 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 269 | ASN | 0 | -0.064 | -0.049 | 44.738 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 270 | GLU | -1 | -0.877 | -0.909 | 44.967 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 271 | ILE | 0 | -0.053 | -0.038 | 40.934 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 272 | ARG | 1 | 0.981 | 0.983 | 40.217 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 273 | SER | 0 | -0.018 | 0.000 | 38.462 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 274 | VAL | 0 | 0.003 | 0.015 | 33.493 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 275 | LYS | 1 | 0.890 | 0.929 | 29.942 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 276 | ARG | 1 | 0.970 | 1.010 | 33.603 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 277 | LEU | 0 | -0.004 | -0.007 | 25.932 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 278 | GLN | 0 | -0.028 | -0.010 | 30.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 279 | LEU | 0 | 0.017 | 0.012 | 24.362 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 280 | LEU | 0 | 0.046 | 0.021 | 26.123 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 281 | PRO | 0 | 0.040 | 0.015 | 24.057 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 282 | GLU | -1 | -0.878 | -0.937 | 22.827 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 283 | SER | 0 | -0.075 | -0.038 | 21.985 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 284 | PHE | 0 | -0.020 | -0.023 | 18.626 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 285 | ILE | 0 | -0.023 | 0.006 | 18.190 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 286 | CYS | 0 | -0.050 | -0.022 | 17.171 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 287 | LYS | 1 | 0.990 | 0.983 | 20.429 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 288 | GLU | -1 | -0.894 | -0.956 | 23.360 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 289 | LYS | 1 | 0.882 | 0.948 | 16.868 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 290 | LEU | 0 | -0.006 | -0.008 | 19.778 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 291 | GLY | 0 | -0.013 | 0.016 | 22.071 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 292 | GLU | -1 | -0.946 | -0.973 | 17.778 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 293 | ASN | 0 | 0.044 | 0.023 | 14.335 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 294 | VAL | 0 | 0.074 | 0.039 | 13.184 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 295 | ALA | 0 | -0.055 | -0.039 | 10.053 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 296 | ASN | 0 | -0.033 | -0.018 | 11.665 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 297 | ILE | 0 | 0.009 | 0.021 | 14.589 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 298 | TYR | 0 | -0.041 | -0.044 | 14.087 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 299 | LYS | 1 | 0.931 | 0.973 | 13.799 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 300 | ASP | -1 | -0.929 | -0.971 | 13.895 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 301 | LEU | 0 | 0.108 | 0.040 | 11.615 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 302 | GLN | 0 | -0.030 | -0.011 | 11.339 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 303 | LYS | 1 | 0.951 | 0.967 | 13.410 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 304 | LEU | 0 | 0.055 | 0.048 | 16.644 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 305 | SER | 0 | -0.001 | -0.010 | 15.244 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 306 | ARG | 1 | 0.932 | 0.959 | 14.748 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 307 | LEU | 0 | 0.036 | 0.040 | 18.812 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 308 | PHE | 0 | 0.033 | 0.003 | 21.099 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 309 | LYS | 1 | 0.957 | 0.972 | 16.656 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 310 | ASP | -1 | -0.880 | -0.933 | 22.264 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 311 | GLN | 0 | -0.071 | -0.048 | 24.186 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 312 | LEU | 0 | -0.004 | 0.005 | 25.856 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 313 | VAL | 0 | 0.015 | 0.011 | 23.214 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 314 | TYR | 0 | 0.032 | 0.002 | 21.113 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 315 | PRO | 0 | -0.002 | 0.004 | 26.845 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 316 | LEU | 0 | 0.008 | 0.016 | 29.333 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 317 | LEU | 0 | 0.008 | 0.013 | 26.334 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 318 | ALA | 0 | 0.016 | 0.017 | 30.518 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 319 | PHE | 0 | -0.005 | -0.005 | 32.497 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 320 | THR | 0 | -0.017 | -0.042 | 33.411 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 321 | ARG | 1 | 0.847 | 0.903 | 32.586 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 322 | GLN | 0 | 0.025 | 0.016 | 35.582 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 323 | ALA | 0 | -0.060 | -0.018 | 38.318 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 324 | LEU | 0 | -0.055 | -0.023 | 36.499 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 325 | ASN | 0 | -0.064 | -0.020 | 40.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 326 | LEU | 0 | -0.028 | -0.012 | 36.416 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 327 | PRO | 0 | 0.024 | 0.007 | 35.418 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 328 | ASP | -1 | -0.861 | -0.932 | 32.655 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 329 | VAL | 0 | -0.055 | -0.023 | 27.368 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 330 | PHE | 0 | -0.048 | -0.027 | 23.919 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 1 | NME | 0 | 0.020 | 0.029 | 28.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |