FMODB ID: 43YJN
Calculation Name: 3CUQ-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3CUQ
Chain ID: B
UniProt ID: Q96H20
Base Structure: X-ray
Registration Date: 2023-03-14
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 | 204 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2027201.92001 |
---|---|
FMO2-HF: Nuclear repulsion | 1944691.719349 |
FMO2-HF: Total energy | -82510.20066 |
FMO2-MP2: Total energy | -82742.059706 |
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(B:172:LYS)
Summations of interaction energy for
fragment #1(B:172:LYS)
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. |
-31.373 | -26.826 | 0.934 | -2.581 | -2.899 | -0.002 |
Interaction energy analysis for fragmet #1(B:172:LYS)
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 | B | 174 | ILE | 0 | 0.066 | 0.036 | 2.638 | -1.221 | 3.078 | 0.934 | -2.526 | -2.707 | -0.002 |
4 | B | 175 | SER | 0 | -0.005 | -0.015 | 3.863 | 1.063 | 1.311 | 0.000 | -0.055 | -0.192 | 0.000 |
5 | B | 176 | GLU | -1 | -0.873 | -0.911 | 5.669 | -25.085 | -25.085 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | B | 177 | ALA | 0 | 0.019 | 0.013 | 7.742 | 2.084 | 2.084 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 178 | PHE | 0 | -0.037 | -0.038 | 7.322 | 1.469 | 1.469 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 179 | GLU | -1 | -0.856 | -0.907 | 9.868 | -16.185 | -16.185 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 180 | ASP | -1 | -0.808 | -0.910 | 11.631 | -16.487 | -16.487 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 181 | LEU | 0 | -0.022 | -0.003 | 13.007 | 1.193 | 1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 182 | SER | 0 | 0.004 | 0.002 | 14.607 | 1.266 | 1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 183 | LYS | 1 | 0.805 | 0.885 | 14.278 | 17.734 | 17.734 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 184 | LEU | 0 | -0.013 | -0.003 | 17.408 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 185 | MET | 0 | -0.004 | -0.007 | 18.597 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 186 | ILE | 0 | -0.023 | -0.008 | 20.921 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 187 | LYS | 1 | 0.840 | 0.908 | 21.713 | 11.586 | 11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 188 | ALA | 0 | 0.036 | 0.025 | 23.493 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 189 | LYS | 1 | 0.848 | 0.916 | 25.184 | 10.090 | 10.090 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 190 | GLU | -1 | -0.805 | -0.900 | 26.594 | -9.956 | -9.956 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 191 | MET | 0 | 0.000 | 0.013 | 26.943 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 192 | VAL | 0 | 0.034 | 0.042 | 28.748 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 193 | GLU | -1 | -0.882 | -0.933 | 30.763 | -8.796 | -8.796 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 194 | LEU | 0 | -0.018 | -0.015 | 33.131 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 195 | SER | 0 | -0.046 | -0.041 | 33.570 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 196 | LYS | 1 | 0.926 | 0.951 | 33.650 | 8.519 | 8.519 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 197 | SER | 0 | 0.017 | 0.003 | 37.474 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 198 | ILE | 0 | -0.035 | -0.004 | 38.899 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 199 | ALA | 0 | -0.019 | 0.000 | 41.401 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 200 | ASN | 0 | -0.061 | -0.024 | 43.219 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 201 | LYS | 1 | 0.874 | 0.932 | 46.207 | 6.158 | 6.158 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 212 | ASP | -1 | -0.782 | -0.872 | 45.326 | -6.492 | -6.492 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 213 | GLU | -1 | -0.805 | -0.902 | 46.992 | -6.165 | -6.165 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 214 | THR | 0 | 0.024 | 0.020 | 43.867 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 215 | ILE | 0 | -0.014 | -0.004 | 43.051 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 216 | ARG | 1 | 0.859 | 0.884 | 40.556 | 6.559 | 6.559 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 217 | PHE | 0 | 0.041 | 0.018 | 37.488 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 218 | LYS | 1 | 0.858 | 0.953 | 38.210 | 6.589 | 6.589 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 219 | SER | 0 | 0.029 | 0.011 | 36.335 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 220 | TYR | 0 | -0.057 | -0.018 | 32.860 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 221 | LEU | 0 | 0.005 | -0.002 | 33.354 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 222 | LEU | 0 | -0.035 | -0.014 | 33.179 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 223 | SER | 0 | -0.038 | -0.035 | 30.986 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 224 | MET | 0 | -0.040 | -0.014 | 27.645 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 225 | GLY | 0 | 0.027 | 0.027 | 28.814 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 226 | ILE | 0 | -0.041 | -0.012 | 30.608 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 227 | ALA | 0 | 0.002 | -0.003 | 32.680 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 228 | ASN | 0 | 0.042 | 0.017 | 35.350 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 229 | PRO | 0 | 0.039 | 0.006 | 38.355 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 230 | VAL | 0 | 0.043 | 0.024 | 41.444 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 231 | THR | 0 | -0.016 | -0.007 | 41.069 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 232 | ARG | 1 | 0.821 | 0.894 | 38.080 | 7.359 | 7.359 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 233 | GLU | -1 | -0.810 | -0.876 | 42.459 | -6.769 | -6.769 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 234 | THR | 0 | -0.027 | -0.016 | 45.394 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 235 | TYR | 0 | 0.030 | 0.020 | 46.565 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 236 | GLY | 0 | 0.032 | 0.007 | 46.099 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 237 | SER | 0 | -0.032 | 0.013 | 46.021 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 238 | GLY | 0 | 0.024 | -0.009 | 42.573 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 239 | THR | 0 | 0.006 | -0.016 | 38.572 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 240 | GLN | 0 | 0.047 | 0.009 | 41.818 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 241 | TYR | 0 | -0.041 | -0.029 | 35.191 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 242 | HIS | 0 | 0.026 | 0.007 | 37.256 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 243 | MET | 0 | 0.061 | 0.037 | 41.535 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 244 | GLN | 0 | -0.018 | -0.014 | 41.729 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 245 | LEU | 0 | 0.013 | 0.018 | 38.489 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 246 | ALA | 0 | 0.024 | 0.012 | 41.890 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 247 | LYS | 1 | 0.874 | 0.917 | 45.176 | 6.343 | 6.343 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 248 | GLN | 0 | -0.023 | -0.003 | 39.517 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 249 | LEU | 0 | -0.004 | -0.006 | 41.175 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 250 | ALA | 0 | 0.009 | -0.002 | 44.832 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 251 | GLY | 0 | -0.005 | 0.010 | 47.584 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 252 | ILE | 0 | -0.049 | -0.033 | 42.426 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 253 | LEU | 0 | 0.014 | -0.009 | 43.916 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 254 | GLN | 0 | -0.028 | -0.012 | 47.485 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 255 | VAL | 0 | 0.049 | 0.027 | 50.392 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 256 | PRO | 0 | -0.006 | -0.001 | 46.456 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 257 | LEU | 0 | 0.040 | 0.022 | 49.147 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 258 | GLU | -1 | -0.873 | -0.921 | 51.483 | -5.415 | -5.415 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 259 | GLU | -1 | -0.885 | -0.944 | 49.419 | -6.105 | -6.105 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 260 | ARG | 1 | 0.743 | 0.857 | 47.831 | 6.210 | 6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 261 | GLY | 0 | 0.042 | 0.034 | 53.068 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 262 | GLY | 0 | -0.025 | -0.029 | 54.748 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 263 | ILE | 0 | -0.048 | -0.035 | 52.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 264 | MET | 0 | 0.007 | 0.023 | 45.558 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 265 | SER | 0 | 0.004 | -0.027 | 45.654 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 266 | LEU | 0 | 0.024 | -0.017 | 42.512 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 267 | THR | 0 | -0.036 | -0.010 | 40.861 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 268 | GLU | -1 | -0.749 | -0.833 | 41.037 | -6.527 | -6.527 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 269 | VAL | 0 | 0.021 | 0.015 | 42.355 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 270 | TYR | 0 | -0.044 | -0.032 | 33.308 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 271 | CYS | 0 | -0.042 | -0.027 | 37.901 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 272 | LEU | 0 | -0.039 | -0.001 | 38.981 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 273 | VAL | 0 | 0.013 | -0.012 | 37.830 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 274 | ASN | 0 | 0.008 | -0.014 | 33.838 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 275 | ARG | 1 | 0.897 | 0.960 | 34.282 | 7.293 | 7.293 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 276 | ALA | 0 | -0.019 | 0.005 | 36.194 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 277 | ARG | 1 | 0.851 | 0.927 | 33.638 | 8.326 | 8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 278 | GLY | 0 | 0.020 | 0.022 | 31.604 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 279 | MET | 0 | 0.003 | -0.010 | 23.795 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 280 | GLU | -1 | -0.892 | -0.953 | 28.954 | -9.115 | -9.115 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 281 | LEU | 0 | -0.034 | 0.002 | 29.142 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 282 | LEU | 0 | -0.020 | -0.005 | 31.797 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 283 | SER | 0 | 0.084 | 0.056 | 32.295 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 284 | PRO | 0 | 0.037 | 0.001 | 33.377 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 285 | GLU | -1 | -0.841 | -0.930 | 33.309 | -8.325 | -8.325 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 286 | ASP | -1 | -0.790 | -0.867 | 34.904 | -8.035 | -8.035 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 287 | LEU | 0 | 0.007 | 0.006 | 37.703 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 288 | VAL | 0 | 0.039 | 0.022 | 39.958 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 289 | ASN | 0 | -0.038 | -0.047 | 39.127 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 290 | ALA | 0 | 0.007 | 0.006 | 41.783 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 291 | CYS | 0 | -0.036 | -0.026 | 43.508 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 292 | LYS | 1 | 0.818 | 0.894 | 43.249 | 6.882 | 6.882 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 293 | MET | 0 | -0.059 | -0.014 | 44.173 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 294 | LEU | 0 | -0.021 | 0.000 | 47.159 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 295 | GLU | -1 | -0.796 | -0.884 | 49.558 | -5.408 | -5.408 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 296 | ALA | 0 | -0.004 | 0.000 | 51.375 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 297 | LEU | 0 | -0.071 | -0.036 | 47.715 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 298 | LYS | 1 | 0.892 | 0.938 | 52.339 | 5.324 | 5.324 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 299 | LEU | 0 | -0.022 | 0.010 | 49.106 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 300 | PRO | 0 | 0.017 | 0.000 | 52.873 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 301 | LEU | 0 | -0.020 | 0.015 | 48.832 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 302 | ARG | 1 | 0.882 | 0.930 | 52.285 | 5.401 | 5.401 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 303 | LEU | 0 | -0.010 | -0.002 | 46.838 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 304 | ARG | 1 | 0.794 | 0.866 | 50.376 | 5.633 | 5.633 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 305 | VAL | 0 | -0.021 | -0.015 | 48.790 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 306 | PHE | 0 | 0.040 | 0.027 | 51.131 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 307 | ASP | -1 | -0.805 | -0.901 | 52.100 | -5.438 | -5.438 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 308 | SER | 0 | -0.060 | -0.045 | 51.073 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 309 | GLY | 0 | 0.005 | 0.009 | 48.168 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 310 | VAL | 0 | -0.029 | -0.016 | 47.272 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 311 | MET | 0 | 0.005 | 0.004 | 44.646 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 312 | VAL | 0 | -0.041 | -0.019 | 47.004 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 313 | ILE | 0 | 0.006 | 0.003 | 46.568 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 314 | GLU | -1 | -0.744 | -0.853 | 49.706 | -5.434 | -5.434 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 315 | LEU | 0 | 0.006 | 0.009 | 53.194 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 316 | GLN | 0 | -0.024 | -0.023 | 55.163 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 317 | SER | 0 | -0.040 | -0.015 | 57.775 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 318 | HIS | 1 | 0.793 | 0.892 | 56.876 | 5.391 | 5.391 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 319 | LYS | 1 | 0.802 | 0.888 | 58.434 | 4.813 | 4.813 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 320 | GLU | -1 | -0.766 | -0.872 | 57.274 | -5.337 | -5.337 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 321 | GLU | -1 | -0.792 | -0.904 | 60.409 | -4.933 | -4.933 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 322 | GLU | -1 | -0.808 | -0.895 | 63.962 | -4.722 | -4.722 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 323 | MET | 0 | -0.053 | -0.016 | 60.204 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 324 | VAL | 0 | 0.011 | 0.019 | 63.260 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 325 | ALA | 0 | 0.016 | 0.019 | 65.008 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 326 | SER | 0 | -0.032 | -0.027 | 64.328 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 327 | ALA | 0 | 0.005 | 0.009 | 63.183 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 328 | LEU | 0 | 0.035 | 0.014 | 64.941 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 329 | GLU | -1 | -0.901 | -0.932 | 68.421 | -4.280 | -4.280 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 330 | THR | 0 | -0.049 | -0.047 | 63.590 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 331 | VAL | 0 | -0.029 | -0.017 | 65.274 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 332 | SER | 0 | -0.017 | -0.030 | 67.474 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 333 | GLU | -1 | -0.883 | -0.926 | 68.924 | -4.490 | -4.490 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 334 | LYS | 1 | 0.769 | 0.877 | 66.093 | 4.621 | 4.621 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 335 | GLY | 0 | -0.020 | 0.015 | 69.459 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 336 | SER | 0 | -0.049 | -0.035 | 67.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 337 | LEU | 0 | -0.034 | -0.011 | 62.260 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 338 | THR | 0 | 0.037 | -0.007 | 59.072 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 339 | SER | 0 | 0.009 | -0.029 | 56.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 340 | GLU | -1 | -0.891 | -0.945 | 52.348 | -5.901 | -5.901 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 341 | GLU | -1 | -0.809 | -0.862 | 56.413 | -5.041 | -5.041 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 342 | PHE | 0 | 0.017 | 0.011 | 58.592 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 343 | ALA | 0 | 0.013 | -0.002 | 54.320 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 344 | LYS | 1 | 0.875 | 0.930 | 54.988 | 5.541 | 5.541 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 345 | LEU | 0 | -0.022 | -0.006 | 57.341 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 346 | VAL | 0 | -0.009 | 0.001 | 58.845 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 347 | GLY | 0 | -0.033 | 0.006 | 55.854 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 348 | MET | 0 | -0.050 | -0.019 | 53.554 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 349 | SER | 0 | -0.008 | -0.019 | 49.264 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 350 | VAL | 0 | 0.052 | 0.007 | 50.884 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 351 | LEU | 0 | -0.032 | -0.005 | 47.037 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 352 | LEU | 0 | 0.051 | 0.008 | 50.430 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 353 | ALA | 0 | -0.001 | 0.014 | 53.450 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 354 | LYS | 1 | 0.909 | 0.951 | 52.785 | 5.834 | 5.834 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 355 | GLU | -1 | -0.838 | -0.903 | 53.094 | -5.639 | -5.639 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 356 | ARG | 1 | 0.880 | 0.937 | 56.196 | 5.291 | 5.291 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 357 | LEU | 0 | 0.011 | 0.010 | 59.041 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 358 | LEU | 0 | 0.035 | 0.013 | 56.461 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 359 | LEU | 0 | -0.048 | -0.016 | 59.908 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 360 | ALA | 0 | 0.041 | 0.002 | 61.576 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 361 | GLU | -1 | -0.806 | -0.863 | 62.694 | -4.850 | -4.850 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 362 | LYS | 1 | 0.812 | 0.893 | 59.102 | 5.225 | 5.225 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 363 | MET | 0 | -0.092 | -0.033 | 64.691 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 364 | GLY | 0 | 0.015 | 0.016 | 67.326 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 365 | HIS | 0 | 0.024 | 0.012 | 68.140 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 366 | LEU | 0 | -0.032 | -0.011 | 64.526 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 367 | CYS | 0 | -0.031 | -0.005 | 68.043 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 368 | ARG | 1 | 0.729 | 0.817 | 60.173 | 4.995 | 4.995 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 369 | ASP | -1 | -0.843 | -0.916 | 65.511 | -4.583 | -4.583 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 370 | ASP | -1 | -0.837 | -0.908 | 61.029 | -5.162 | -5.162 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 371 | SER | 0 | -0.005 | 0.008 | 63.221 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 372 | VAL | 0 | -0.016 | -0.030 | 61.586 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 373 | GLU | -1 | -0.883 | -0.918 | 61.102 | -4.835 | -4.835 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 374 | GLY | 0 | -0.029 | -0.009 | 59.561 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 375 | LEU | 0 | -0.048 | -0.017 | 58.478 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 376 | ARG | 1 | 0.807 | 0.893 | 60.999 | 4.809 | 4.809 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 377 | PHE | 0 | -0.035 | -0.029 | 59.936 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 378 | TYR | 0 | 0.003 | -0.021 | 65.352 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 379 | PRO | 0 | 0.059 | 0.022 | 69.009 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 380 | ASN | 0 | -0.016 | -0.020 | 71.027 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 381 | LEU | 0 | 0.001 | -0.017 | 72.553 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 382 | PHE | 0 | -0.009 | -0.001 | 72.413 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 383 | MET | 0 | -0.072 | -0.019 | 74.042 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 384 | THR | 0 | -0.044 | -0.030 | 77.063 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 385 | GLN | 0 | -0.014 | 0.011 | 79.399 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |