FMODB ID: 98152
Calculation Name: 1US7-B-Xray372
Preferred Name: Hsp90 co-chaperone Cdc37
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1US7
Chain ID: B
ChEMBL ID: CHEMBL1795123
UniProt ID: Q16543
Base Structure: X-ray
Registration Date: 2023-09-24
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 | 193 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1936512.820583 |
---|---|
FMO2-HF: Nuclear repulsion | 1854163.708185 |
FMO2-HF: Total energy | -82349.112398 |
FMO2-MP2: Total energy | -82582.042902 |
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:148:HIS)
Summations of interaction energy for
fragment #1(B:148:HIS)
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. |
-10.825 | -6.936 | 1.389 | -2.114 | -3.164 | -0.002 |
Interaction energy analysis for fragmet #1(B:148:HIS)
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 | 150 | THR | 0 | 0.075 | 0.028 | 3.896 | -2.445 | -0.831 | 0.009 | -0.728 | -0.895 | 0.004 |
4 | B | 151 | PHE | 0 | -0.039 | -0.011 | 3.097 | -2.740 | -1.811 | 0.096 | -0.257 | -0.767 | 0.001 |
5 | B | 152 | VAL | 0 | 0.031 | 0.013 | 4.743 | -1.781 | -1.604 | -0.001 | -0.020 | -0.157 | 0.000 |
6 | B | 153 | GLU | -1 | -0.884 | -0.955 | 6.723 | 3.985 | 3.985 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 154 | LYS | 1 | 0.866 | 0.954 | 8.376 | -2.945 | -2.945 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 155 | TYR | 0 | 0.036 | 0.010 | 7.666 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 156 | GLU | -1 | -0.730 | -0.834 | 10.199 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 157 | LYS | 1 | 0.867 | 0.918 | 11.178 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 158 | GLN | 0 | 0.024 | 0.015 | 12.799 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 159 | ILE | 0 | -0.014 | -0.006 | 7.817 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 160 | LYS | 1 | 0.878 | 0.933 | 12.220 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 161 | HIS | 0 | -0.034 | -0.006 | 15.101 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 162 | PHE | 0 | 0.006 | -0.012 | 14.380 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 163 | GLY | 0 | 0.033 | 0.008 | 15.792 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 164 | MET | 0 | -0.012 | -0.010 | 16.989 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 165 | LEU | 0 | -0.056 | -0.001 | 19.664 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 166 | ARG | 1 | 0.929 | 0.957 | 22.011 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 167 | ARG | 1 | 0.905 | 0.958 | 24.189 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 168 | TRP | 0 | 0.072 | 0.038 | 23.488 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 169 | ASP | -1 | -0.802 | -0.891 | 24.051 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 170 | ASP | -1 | -0.826 | -0.910 | 24.573 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 171 | SER | 0 | -0.009 | -0.009 | 20.200 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 172 | GLN | 0 | 0.000 | 0.006 | 19.962 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 173 | LYS | 1 | 0.838 | 0.906 | 21.338 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 174 | TYR | 0 | 0.064 | 0.031 | 15.899 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 175 | LEU | 0 | 0.034 | 0.012 | 14.579 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 176 | SER | 0 | -0.086 | -0.056 | 17.208 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 177 | ASP | -1 | -0.843 | -0.901 | 19.850 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 178 | ASN | 0 | -0.061 | -0.027 | 14.656 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 179 | VAL | 0 | 0.048 | 0.030 | 14.065 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 180 | HIS | 0 | -0.036 | -0.025 | 10.268 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 181 | LEU | 0 | -0.005 | -0.010 | 9.631 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 182 | VAL | 0 | -0.029 | 0.002 | 10.748 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 183 | CYS | 0 | -0.080 | -0.046 | 6.039 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 184 | GLU | -1 | -0.749 | -0.873 | 6.539 | -1.367 | -1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 185 | GLU | -1 | -0.876 | -0.923 | 2.445 | -3.360 | -2.182 | 1.286 | -1.104 | -1.360 | -0.007 |
39 | B | 186 | THR | 0 | -0.019 | -0.031 | 4.994 | 0.170 | 0.161 | -0.001 | -0.005 | 0.015 | 0.000 |
40 | B | 187 | ALA | 0 | 0.041 | 0.030 | 8.314 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 188 | ASN | 0 | -0.035 | -0.038 | 6.688 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 189 | TYR | 0 | 0.024 | 0.004 | 7.100 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 190 | LEU | 0 | -0.005 | -0.005 | 8.692 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 191 | VAL | 0 | 0.020 | 0.022 | 11.373 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 192 | ILE | 0 | -0.061 | -0.026 | 9.219 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 193 | TRP | 0 | 0.038 | 0.007 | 12.163 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 194 | CYS | 0 | -0.027 | -0.013 | 14.227 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 195 | ILE | 0 | -0.023 | -0.017 | 14.250 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 196 | ASP | -1 | -0.835 | -0.906 | 14.185 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 197 | LEU | 0 | -0.034 | -0.020 | 17.418 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 198 | GLU | -1 | -0.761 | -0.885 | 20.088 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 199 | VAL | 0 | -0.052 | -0.025 | 20.162 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 200 | GLU | -1 | -0.889 | -0.928 | 20.766 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 201 | GLU | -1 | -0.895 | -0.938 | 23.436 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 202 | LYS | 1 | 0.767 | 0.884 | 22.029 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 203 | CYS | 0 | 0.003 | -0.012 | 24.142 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 204 | ALA | 0 | -0.023 | -0.014 | 25.211 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 205 | LEU | 0 | -0.042 | -0.013 | 21.229 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 206 | MET | 0 | -0.004 | 0.016 | 19.808 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 207 | GLU | -1 | -0.768 | -0.885 | 21.380 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 208 | GLN | 0 | -0.072 | -0.015 | 21.916 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 209 | VAL | 0 | 0.002 | -0.009 | 16.423 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 210 | ALA | 0 | 0.064 | 0.038 | 17.836 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 211 | HIS | 0 | -0.012 | 0.003 | 19.378 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 212 | GLN | 0 | -0.030 | -0.014 | 17.538 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 213 | THR | 0 | -0.056 | -0.048 | 13.811 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 214 | ILE | 0 | 0.042 | 0.023 | 15.971 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 215 | VAL | 0 | -0.013 | 0.003 | 18.290 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 216 | MET | 0 | -0.049 | -0.012 | 12.019 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 217 | GLN | 0 | 0.010 | -0.007 | 13.122 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 218 | PHE | 0 | 0.084 | 0.043 | 15.648 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 219 | ILE | 0 | -0.069 | -0.026 | 15.675 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 220 | LEU | 0 | -0.036 | -0.022 | 11.113 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 221 | GLU | -1 | -0.907 | -0.951 | 15.111 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 222 | LEU | 0 | -0.005 | 0.016 | 17.803 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 223 | ALA | 0 | 0.000 | -0.006 | 16.248 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 224 | LYS | 1 | 0.883 | 0.928 | 12.088 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 225 | SER | 0 | -0.013 | -0.009 | 17.837 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 226 | LEU | 0 | -0.079 | -0.038 | 21.410 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 227 | LYS | 1 | 0.836 | 0.918 | 19.952 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 228 | VAL | 0 | -0.025 | -0.004 | 19.399 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 229 | ASP | -1 | -0.754 | -0.879 | 13.294 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 230 | PRO | 0 | 0.081 | 0.021 | 12.698 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 231 | ARG | 1 | 0.868 | 0.931 | 8.868 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 232 | ALA | 0 | -0.027 | -0.009 | 15.960 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 233 | CYS | 0 | -0.089 | -0.034 | 18.701 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 234 | PHE | 0 | 0.053 | 0.016 | 17.375 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 235 | ARG | 1 | 0.950 | 0.978 | 19.480 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 236 | GLN | 0 | 0.010 | 0.017 | 22.775 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 237 | PHE | 0 | 0.051 | 0.030 | 21.242 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 238 | PHE | 0 | 0.028 | 0.001 | 19.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 239 | THR | 0 | -0.052 | -0.038 | 24.437 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 240 | LYS | 1 | 0.915 | 0.957 | 26.489 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 241 | ILE | 0 | -0.003 | 0.007 | 24.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 242 | LYS | 1 | 0.807 | 0.880 | 27.421 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 243 | THR | 0 | -0.051 | -0.022 | 29.938 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 244 | ALA | 0 | -0.015 | 0.013 | 29.471 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 245 | ASP | -1 | -0.868 | -0.931 | 31.626 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 246 | ARG | 1 | 0.792 | 0.860 | 32.907 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 247 | GLN | 0 | 0.047 | 0.013 | 33.852 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 248 | TYR | 0 | -0.006 | 0.004 | 24.468 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 249 | MET | 0 | -0.014 | -0.016 | 27.515 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 250 | GLU | -1 | -0.794 | -0.850 | 30.031 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 251 | GLY | 0 | 0.076 | 0.043 | 29.204 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 252 | PHE | 0 | -0.016 | -0.019 | 22.763 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 253 | ASN | 0 | -0.053 | -0.048 | 25.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 254 | ASP | -1 | -0.870 | -0.921 | 27.367 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 255 | GLU | -1 | -0.957 | -0.992 | 22.886 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 256 | LEU | 0 | -0.050 | -0.009 | 22.146 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 257 | GLU | -1 | -0.819 | -0.910 | 23.559 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 258 | ALA | 0 | 0.005 | 0.000 | 24.319 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 259 | PHE | 0 | -0.075 | -0.046 | 15.912 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 260 | LYS | 1 | 0.808 | 0.887 | 20.455 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 261 | GLU | -1 | -0.835 | -0.903 | 22.485 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 262 | ARG | 1 | 0.903 | 0.960 | 18.862 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 263 | VAL | 0 | -0.054 | -0.026 | 17.345 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 264 | ARG | 1 | 0.839 | 0.889 | 19.527 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 265 | GLY | 0 | 0.015 | 0.016 | 22.742 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 266 | ARG | 1 | 0.919 | 0.950 | 12.523 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 267 | ALA | 0 | 0.018 | 0.008 | 19.668 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 268 | LYS | 1 | 0.847 | 0.899 | 21.184 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 269 | LEU | 0 | -0.004 | 0.003 | 20.856 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 270 | ARG | 1 | 0.793 | 0.877 | 15.533 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 271 | ILE | 0 | 0.035 | 0.024 | 21.387 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 272 | GLU | -1 | -0.756 | -0.875 | 24.894 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 273 | LYS | 1 | 0.738 | 0.863 | 21.329 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 274 | ALA | 0 | 0.024 | 0.011 | 24.711 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 275 | MET | 0 | -0.014 | -0.001 | 26.263 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 276 | LYS | 1 | 0.994 | 0.998 | 27.854 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 277 | GLU | -1 | -0.815 | -0.894 | 24.803 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 278 | TYR | 0 | -0.055 | -0.039 | 29.381 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 279 | GLU | -1 | -0.921 | -0.970 | 31.985 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 280 | GLU | -1 | -0.878 | -0.944 | 32.054 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 281 | GLU | -1 | -0.839 | -0.899 | 32.444 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 282 | GLU | -1 | -0.795 | -0.868 | 35.092 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 283 | ARG | 1 | 0.747 | 0.871 | 36.994 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 284 | LYS | 1 | 0.818 | 0.877 | 33.579 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 285 | LYS | 1 | 0.764 | 0.861 | 37.919 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 286 | ARG | 1 | 0.791 | 0.887 | 39.668 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 287 | LEU | 0 | -0.051 | -0.008 | 39.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 288 | GLY | 0 | 0.031 | 0.026 | 44.021 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 289 | PRO | 0 | -0.074 | -0.040 | 46.512 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 290 | GLY | 0 | -0.023 | -0.011 | 47.589 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 291 | GLY | 0 | -0.037 | -0.016 | 43.630 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 292 | LEU | 0 | -0.025 | -0.006 | 42.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 293 | ASP | -1 | -0.706 | -0.845 | 42.133 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 294 | PRO | 0 | 0.015 | 0.007 | 44.451 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 295 | VAL | 0 | 0.001 | -0.005 | 44.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 296 | GLU | -1 | -0.849 | -0.909 | 40.780 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 297 | VAL | 0 | -0.049 | -0.021 | 45.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 298 | TYR | 0 | 0.041 | 0.045 | 48.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 299 | GLU | -1 | -0.916 | -0.958 | 46.909 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 300 | SER | 0 | -0.110 | -0.060 | 48.395 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 301 | LEU | 0 | -0.046 | -0.018 | 50.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 302 | PRO | 0 | -0.018 | -0.013 | 54.116 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 303 | GLU | -1 | -0.920 | -0.957 | 57.127 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 304 | GLU | -1 | -0.868 | -0.912 | 58.530 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 305 | LEU | 0 | -0.029 | -0.018 | 57.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 306 | GLN | 0 | -0.045 | -0.048 | 57.968 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 307 | LYS | 1 | 0.917 | 0.971 | 56.448 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 308 | CYS | 0 | -0.072 | -0.026 | 58.516 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 316 | MET | 0 | 0.017 | 0.001 | 64.162 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 317 | LEU | 0 | -0.001 | -0.005 | 65.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 318 | GLN | 0 | 0.033 | 0.007 | 66.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 319 | ASP | -1 | -0.836 | -0.918 | 61.607 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 320 | ALA | 0 | -0.021 | -0.007 | 64.749 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 321 | ILE | 0 | -0.025 | -0.009 | 66.833 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 322 | SER | 0 | -0.041 | -0.015 | 64.519 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 323 | LYS | 1 | 0.753 | 0.848 | 61.987 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 324 | MET | 0 | 0.004 | -0.005 | 65.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 325 | ASP | -1 | -0.796 | -0.886 | 61.706 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 326 | PRO | 0 | -0.029 | 0.004 | 61.966 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 327 | THR | 0 | -0.021 | -0.032 | 59.698 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 328 | ASP | -1 | -0.851 | -0.934 | 57.352 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 329 | ALA | 0 | 0.048 | 0.043 | 57.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 330 | LYS | 1 | 0.897 | 0.947 | 55.133 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 331 | TYR | 0 | -0.021 | -0.010 | 49.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 332 | HIS | 0 | 0.097 | 0.035 | 53.621 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 333 | MET | 0 | 0.034 | 0.023 | 54.745 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 334 | GLN | 0 | -0.117 | -0.071 | 52.083 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 335 | ARG | 1 | 0.954 | 0.974 | 46.512 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 336 | CYS | 0 | 0.000 | 0.019 | 51.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 337 | ILE | 0 | -0.048 | -0.026 | 53.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 338 | ASP | -1 | -0.847 | -0.916 | 48.770 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 339 | SER | 0 | -0.009 | -0.033 | 48.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 340 | GLY | 0 | -0.012 | -0.011 | 49.215 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 341 | LEU | 0 | -0.046 | -0.003 | 51.022 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 342 | TRP | 0 | 0.006 | -0.002 | 53.535 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 343 | VAL | 0 | 0.030 | 0.008 | 55.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 344 | PRO | 0 | -0.019 | -0.011 | 57.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 345 | ASN | 0 | -0.009 | 0.003 | 60.463 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 346 | SER | 0 | -0.040 | -0.028 | 62.949 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 347 | LYS | 1 | 0.968 | 1.009 | 55.261 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |