NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype | other_prop |
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|
21925 |
2ihx   |
15113 | cing | 1-original | 6 | DYANA/DIANA | distance | NOE | simple | LOWER_ONLY=true |
#################################################################### #### Begin NC N-termial zinc knuckle restraints #################################################################### #------------------------------------------------------------------- # ZN Ligands #------------------------------------------------------------------- 34 CYSZ ZN 21 CYS- CB 3.10 10.00E+00 34 CYSZ ZN 24 CYS- CB 3.10 10.00E+00 34 CYSZ ZN 34 CYSZ CB 3.10 10.00E+00 34 CYSZ ZN 21 CYS- SG 2.25 10.00E+00 34 CYSZ ZN 24 CYS- SG 2.25 10.00E+00 34 CYSZ ZN 34 CYSZ SG 2.25 10.00E+00 34 CYSZ ZN 29 HIS NE2 1.90 10.00E+00 34 CYSZ ZN 29 HIS ND1 4.13 5.00E+00 34 CYSZ ZN 29 HIS CG 4.13 5.00E+00 #------------------------------------------------------------------- # ZN Geometry #------------------------------------------------------------------- 34 CYSZ SG 21 CYS- SG 3.70 10.00E+00 34 CYSZ SG 24 CYS- SG 3.70 10.00E+00 21 CYS- SG 24 CYS- SG 3.70 10.00E+00 34 CYSZ SG 29 HIS NE2 3.50 10.00E+00 21 CYS- SG 29 HIS NE2 3.50 10.00E+00 24 CYS- SG 29 HIS NE2 3.50 10.00E+00 #------------------------------------------------------------------- # Hydrogen Bonds #------------------------------------------------------------------- 20 LEU N 17 ALA O 2.70 1.00E+00 20 LEU H 17 ALA O 1.80 1.00E+00 28 GLY N 19 GLY O 2.70 1.00E+00 28 GLY H 19 GLY O 1.80 1.00E+00 21 CYS- N 26 SER O 2.70 1.00E+00 21 CYS- H 26 SER O 1.80 1.00E+00 23 THR H 21 CYS- SG 2.25 1.00E+00 23 THR N 21 CYS- SG 3.25 1.00E+00 26 SER H 24 CYS- SG 2.25 1.00E+00 26 SER N 24 CYS- SG 3.25 1.00E+00 24 CYS- H 21 CYS- SG 2.25 1.00E+00 24 CYS- N 21 CYS- SG 3.25 1.00E+00 33 GLN N 30 TYR O 2.70 1.00E+00 33 GLN H 30 TYR O 1.80 1.00E+00 34 CYSZ N 31 GLN O 2.70 1.00E+00 34 CYSZ H 31 GLN O 1.80 1.00E+00 36 LYS H 34 CYSZ SG 2.25 1.00E+00 36 LYS N 34 CYSZ SG 3.25 1.00E+00 37 LYS H 34 CYSZ O 1.80 1.00E+00 37 LYS N 34 CYSZ O 2.70 1.00E+00 #################################################################### #### End NC N-termial zinc knuckle restraints #################################################################### #################################################################### #### Begin NC C-termial zinc knuckle restraints #################################################################### #------------------------------------------------------------------- # ZN Ligands #------------------------------------------------------------------- 60 CYSZ ZN 47 CYS- CB 3.10 10.00E+00 60 CYSZ ZN 50 CYS- CB 3.10 10.00E+00 60 CYSZ ZN 60 CYSZ CB 3.10 10.00E+00 60 CYSZ ZN 47 CYS- SG 2.25 10.00E+00 60 CYSZ ZN 50 CYS- SG 2.25 10.00E+00 60 CYSZ ZN 60 CYSZ SG 2.25 10.00E+00 60 CYSZ ZN 55 HIS NE2 1.90 10.00E+00 60 CYSZ ZN 55 HIS ND1 4.13 5.00E+00 60 CYSZ ZN 55 HIS CG 4.13 5.00E+00 #------------------------------------------------------------------- # ZN Geometry #------------------------------------------------------------------- 60 CYSZ SG 47 CYS- SG 3.70 10.00E+00 60 CYSZ SG 50 CYS- SG 3.70 10.00E+00 47 CYS- SG 50 CYS- SG 3.70 10.00E+00 60 CYSZ SG 55 HIS NE2 3.50 10.00E+00 47 CYS- SG 55 HIS NE2 3.50 10.00E+00 50 CYS- SG 55 HIS NE2 3.50 10.00E+00 #------------------------------------------------------------------ # Hydrogen Bonds #------------------------------------------------------------------ 54 GLY N 45 GLU O 2.70 1.00E+00 54 GLY H 45 GLU O 1.80 1.00E+00 47 CYS- N 52 GLY O 2.70 1.00E+00 47 CYS- H 52 GLY O 1.80 1.00E+00 49 LEU H 47 CYS- SG 2.25 1.00E+00 49 LEU N 47 CYS- SG 3.25 1.00E+00 52 GLY H 50 CYS- SG 2.25 1.00E+00 52 GLY N 50 CYS- SG 3.25 1.00E+00 50 CYS- H 47 CYS- SG 2.25 1.00E+00 50 CYS- N 47 CYS- SG 3.25 1.00E+00 59 GLN N 56 ASN O 2.70 1.00E+00 59 GLN H 56 ASN O 1.80 1.00E+00 60 CYSZ N 57 ALA O 2.70 1.00E+00 60 CYSZ H 57 ALA O 1.80 1.00E+00 62 LYS H 60 CYSZ SG 2.25 1.00E+00 62 LYS N 60 CYSZ SG 3.25 1.00E+00 63 ARG H 60 CYSZ O 1.80 1.00E+00 63 ARG N 60 CYSZ O 2.70 1.00E+00 64 ASP H 61 ARG O 1.80 1.00E+00 64 ASP N 61 ARG O 2.70 1.00E+00 65 GLY H 61 ARG O 1.80 1.00E+00 65 GLY N 61 ARG O 2.70 1.00E+00 #################################################################### ##### END NC C-termial zinc knuckle restraints #################################################################### #################################################################### #### Begin o3 #################################################################### #----------------------Begin C4'-O4' bond for O3-------------------- ### C4' to O4' 160 RCYT C4' 160 RCYT O4' 1.44 10.00E+00 161 URA C4' 161 URA O4' 1.44 10.00E+00 162 RGUA C4' 162 RGUA O4' 1.44 10.00E+00 163 RCYT C4' 163 RCYT O4' 1.44 10.00E+00 164 RCYT C4' 164 RCYT O4' 1.44 10.00E+00 165 RCYT C4' 165 RCYT O4' 1.44 10.00E+00 166 URA C4' 166 URA O4' 1.44 10.00E+00 167 RCYT C4' 167 RCYT O4' 1.44 10.00E+00 227 RGUA C4' 227 RGUA O4' 1.44 10.00E+00 228 RADE C4' 228 RADE O4' 1.44 10.00E+00 229 RGUA C4' 229 RGUA O4' 1.44 10.00E+00 230 RGUA C4' 230 RGUA O4' 1.44 10.00E+00 231 RGUA C4' 231 RGUA O4' 1.44 10.00E+00 232 RCYT C4' 232 RCYT O4' 1.44 10.00E+00 233 RADE C4' 233 RADE O4' 1.44 10.00E+00 234 RGUA C4' 234 RGUA O4' 1.44 10.00E+00 ### C5' to O4' 160 RCYT C5' 160 RCYT O4' 2.32 10.00E+00 161 URA C5' 161 URA O4' 2.32 10.00E+00 162 RGUA C5' 162 RGUA O4' 2.32 10.00E+00 163 RCYT C5' 163 RCYT O4' 2.32 10.00E+00 164 RCYT C5' 164 RCYT O4' 2.32 10.00E+00 165 RCYT C5' 165 RCYT O4' 2.32 10.00E+00 166 URA C5' 166 URA O4' 2.32 10.00E+00 167 RCYT C5' 167 RCYT O4' 2.32 10.00E+00 227 RGUA C5' 227 RGUA O4' 2.32 10.00E+00 228 RADE C5' 228 RADE O4' 2.32 10.00E+00 229 RGUA C5' 229 RGUA O4' 2.32 10.00E+00 230 RGUA C5' 230 RGUA O4' 2.32 10.00E+00 231 RGUA C5' 231 RGUA O4' 2.32 10.00E+00 232 RCYT C5' 232 RCYT O4' 2.32 10.00E+00 233 RADE C5' 233 RADE O4' 2.32 10.00E+00 234 RGUA C5' 234 RGUA O4' 2.32 10.00E+00 ### C5' to C3' 160 RCYT C5' 160 RCYT C3' 2.48 10.00E+00 161 URA C5' 161 URA C3' 2.48 10.00E+00 162 RGUA C5' 162 RGUA C3' 2.48 10.00E+00 163 RCYT C5' 163 RCYT C3' 2.48 10.00E+00 164 RCYT C5' 164 RCYT C3' 2.48 10.00E+00 165 RCYT C5' 165 RCYT C3' 2.48 10.00E+00 166 URA C5' 166 URA C3' 2.48 10.00E+00 167 RCYT C5' 167 RCYT C3' 2.48 10.00E+00 227 RGUA C5' 227 RGUA C3' 2.48 10.00E+00 228 RADE C5' 228 RADE C3' 2.48 10.00E+00 229 RGUA C5' 229 RGUA C3' 2.48 10.00E+00 230 RGUA C5' 230 RGUA C3' 2.48 10.00E+00 231 RGUA C5' 231 RGUA C3' 2.48 10.00E+00 232 RCYT C5' 232 RCYT C3' 2.48 10.00E+00 233 RADE C5' 233 RADE C3' 2.48 10.00E+00 234 RGUA C5' 234 RGUA C3' 2.48 10.00E+00 #--------------------End C4'-O4' bond for O3------------------------ #--------------------Begin H-bonds for O3--------------------------- #C160-G234 160 RCYT N3 234 RGUA H1 1.80 1.00E+00 160 RCYT N3 234 RGUA N1 2.90 1.00E+00 160 RCYT O2 234 RGUA H21 1.80 1.00E+00 160 RCYT O2 234 RGUA N2 2.90 1.00E+00 160 RCYT H41 234 RGUA O6 1.80 1.00E+00 160 RCYT N4 234 RGUA O6 2.90 1.00E+00 #U161-A233 161 URA H3 233 RADE N1 1.80 1.00E+00 161 URA N3 233 RADE N1 2.90 1.00E+00 161 URA O4 233 RADE H61 1.80 1.00E+00 161 URA O4 233 RADE N6 2.90 1.00E+00 #G162-C232 162 RGUA H1 232 RCYT N3 1.80 1.00E+00 162 RGUA N1 232 RCYT N3 2.90 1.00E+00 162 RGUA H21 232 RCYT O2 1.80 1.00E+00 162 RGUA N2 232 RCYT O2 2.90 1.00E+00 162 RGUA O6 232 RCYT H41 1.80 1.00E+00 162 RGUA O6 232 RCYT N4 2.90 1.00E+00 #C163-G231 163 RCYT N3 231 RGUA H1 1.80 1.00E+00 163 RCYT N3 231 RGUA N1 2.90 1.00E+00 163 RCYT O2 231 RGUA H21 1.80 1.00E+00 163 RCYT O2 231 RGUA N2 2.90 1.00E+00 163 RCYT H41 231 RGUA O6 1.80 1.00E+00 163 RCYT N4 231 RGUA O6 2.90 1.00E+00 #C164-G230 164 RCYT N3 230 RGUA H1 1.80 1.00E+00 164 RCYT N3 230 RGUA N1 2.90 1.00E+00 164 RCYT O2 230 RGUA H21 1.80 1.00E+00 164 RCYT O2 230 RGUA N2 2.90 1.00E+00 164 RCYT H41 230 RGUA O6 1.80 1.00E+00 164 RCYT N4 230 RGUA O6 2.90 1.00E+00 #C165-G229 165 RCYT N3 229 RGUA H1 1.80 1.00E+00 165 RCYT N3 229 RGUA N1 2.90 1.00E+00 165 RCYT O2 229 RGUA H21 1.80 1.00E+00 165 RCYT O2 229 RGUA N2 2.90 1.00E+00 165 RCYT H41 229 RGUA O6 1.80 1.00E+00 165 RCYT N4 229 RGUA O6 2.90 1.00E+00 #U166-A228 166 URA H3 228 RADE N1 1.80 1.00E+00 166 URA N3 228 RADE N1 2.90 1.00E+00 166 URA O4 228 RADE H61 1.80 1.00E+00 166 URA O4 228 RADE N6 2.90 1.00E+00 #C167-G227 167 RCYT N3 227 RGUA H1 1.80 1.00E+00 167 RCYT N3 227 RGUA N1 2.90 1.00E+00 167 RCYT O2 227 RGUA H21 1.80 1.00E+00 167 RCYT O2 227 RGUA N2 2.90 1.00E+00 167 RCYT H41 227 RGUA O6 1.80 1.00E+00 167 RCYT N4 227 RGUA O6 2.90 1.00E+00 #----------------------End H-bonds for O3---------------------------- #---------- Begin phosphate limit of approach for O3 ---------------- 160 RCYT P 227 RGUA P 11.0 1.00E+00 160 RCYT P 228 RADE P 8.5 1.00E+00 160 RCYT P 229 RGUA P 8.5 1.00E+00 160 RCYT P 230 RGUA P 11.0 1.00E+00 161 URA P 227 RGUA P 8.5 1.00E+00 161 URA P 228 RADE P 8.5 1.00E+00 161 URA P 229 RGUA P 11.0 1.00E+00 162 RGUA P 227 RGUA P 8.5 1.00E+00 162 RGUA P 228 RADE P 11.0 1.00E+00 163 RCYT P 227 RGUA P 11.0 1.00E+00 #---------- End phosphate limit of approach for O3------------------ #################################################################### #### End o3 #################################################################### #################################################################### #### Begin linker-1 and SL-A #################################################################### #---------------Begin C4'-O4',C5'-O4' bonds for linker-1 and SL-A--- # C4'-O4' bond is not in the DYANA residue library -this is a cov. bond #linker-1 168 RADE C4' 168 RADE O4' 1.44 10.00E+00 169 URA C4' 169 URA O4' 1.44 10.00E+00 170 RCYT C4' 170 RCYT O4' 1.44 10.00E+00 #sla 171 RCYT C4' 171 RCYT O4' 1.44 10.00E+00 172 RGUA C4' 172 RGUA O4' 1.44 10.00E+00 173 URA C4' 173 URA O4' 1.44 10.00E+00 174 RCYT C4' 174 RCYT O4' 1.44 10.00E+00 175 URA C4' 175 URA O4' 1.44 10.00E+00 176 RCYT C4' 176 RCYT O4' 1.44 10.00E+00 177 RGUA C4' 177 RGUA O4' 1.44 10.00E+00 178 RCYT C4' 178 RCYT O4' 1.44 10.00E+00 179 URA C4' 179 URA O4' 1.44 10.00E+00 180 URA C4' 180 URA O4' 1.44 10.00E+00 181 RADE C4' 181 RADE O4' 1.44 10.00E+00 182 URA C4' 182 URA O4' 1.44 10.00E+00 183 URA C4' 183 URA O4' 1.44 10.00E+00 184 RCYT C4' 184 RCYT O4' 1.44 10.00E+00 185 RGUA C4' 185 RGUA O4' 1.44 10.00E+00 186 RGUA C4' 186 RGUA O4' 1.44 10.00E+00 187 RGUA C4' 187 RGUA O4' 1.44 10.00E+00 188 RGUA C4' 188 RGUA O4' 1.44 10.00E+00 189 RADE C4' 189 RADE O4' 1.44 10.00E+00 190 RGUA C4' 190 RGUA O4' 1.44 10.00E+00 191 RCYT C4' 191 RCYT O4' 1.44 10.00E+00 192 RGUA C4' 192 RGUA O4' 1.44 10.00E+00 193 RGUA C4' 193 RGUA O4' 1.44 10.00E+00 194 RADE C4' 194 RADE O4' 1.44 10.00E+00 195 RCYT C4' 195 RCYT O4' 1.44 10.00E+00 196 RGUA C4' 196 RGUA O4' 1.44 10.00E+00 ### C5' to O4' #linker-1 168 RADE C5' 168 RADE O4' 2.32 10.00E+00 169 URA C5' 169 URA O4' 2.32 10.00E+00 170 RCYT C5' 170 RCYT O4' 2.32 10.00E+00 #sla 171 RCYT C5' 171 RCYT O4' 2.32 10.00E+00 172 RGUA C5' 172 RGUA O4' 2.32 10.00E+00 173 URA C5' 173 URA O4' 2.32 10.00E+00 174 RCYT C5' 174 RCYT O4' 2.32 10.00E+00 175 URA C5' 175 URA O4' 2.32 10.00E+00 176 RCYT C5' 176 RCYT O4' 2.32 10.00E+00 177 RGUA C5' 177 RGUA O4' 2.32 10.00E+00 178 RCYT C5' 178 RCYT O4' 2.32 10.00E+00 179 URA C5' 179 URA O4' 2.32 10.00E+00 180 URA C5' 180 URA O4' 2.32 10.00E+00 181 RADE C5' 181 RADE O4' 2.32 10.00E+00 182 URA C5' 182 URA O4' 2.32 10.00E+00 183 URA C5' 183 URA O4' 2.32 10.00E+00 184 RCYT C5' 184 RCYT O4' 2.32 10.00E+00 185 RGUA C5' 185 RGUA O4' 2.32 10.00E+00 186 RGUA C5' 186 RGUA O4' 2.32 10.00E+00 187 RGUA C5' 187 RGUA O4' 2.32 10.00E+00 188 RGUA C5' 188 RGUA O4' 2.32 10.00E+00 189 RADE C5' 189 RADE O4' 2.32 10.00E+00 190 RGUA C5' 190 RGUA O4' 2.32 10.00E+00 191 RCYT C5' 191 RCYT O4' 2.32 10.00E+00 192 RGUA C5' 192 RGUA O4' 2.32 10.00E+00 193 RGUA C5' 193 RGUA O4' 2.32 10.00E+00 194 RADE C5' 194 RADE O4' 2.32 10.00E+00 195 RCYT C5' 195 RCYT O4' 2.32 10.00E+00 196 RGUA C5' 196 RGUA O4' 2.32 10.00E+00 ### C5' to C3' #linker-1 168 RADE C5' 168 RADE C3' 2.48 10.00E+00 169 URA C5' 169 URA C3' 2.48 10.00E+00 170 RCYT C5' 170 RCYT C3' 2.48 10.00E+00 #sla 171 RCYT C5' 171 RCYT C3' 2.48 10.00E+00 172 RGUA C5' 172 RGUA C3' 2.48 10.00E+00 173 URA C5' 173 URA C3' 2.48 10.00E+00 174 RCYT C5' 174 RCYT C3' 2.48 10.00E+00 175 URA C5' 175 URA C3' 2.48 10.00E+00 176 RCYT C5' 176 RCYT C3' 2.48 10.00E+00 177 RGUA C5' 177 RGUA C3' 2.48 10.00E+00 178 RCYT C5' 178 RCYT C3' 2.48 10.00E+00 179 URA C5' 179 URA C3' 2.48 10.00E+00 180 URA C5' 180 URA C3' 2.48 10.00E+00 181 RADE C5' 181 RADE C3' 2.48 10.00E+00 182 URA C5' 182 URA C3' 2.48 10.00E+00 183 URA C5' 183 URA C3' 2.48 10.00E+00 184 RCYT C5' 184 RCYT C3' 2.48 10.00E+00 185 RGUA C5' 185 RGUA C3' 2.48 10.00E+00 186 RGUA C5' 186 RGUA C3' 2.48 10.00E+00 187 RGUA C5' 187 RGUA C3' 2.48 10.00E+00 188 RGUA C5' 188 RGUA C3' 2.48 10.00E+00 189 RADE C5' 189 RADE C3' 2.48 10.00E+00 190 RGUA C5' 190 RGUA C3' 2.48 10.00E+00 191 RCYT C5' 191 RCYT C3' 2.48 10.00E+00 192 RGUA C5' 192 RGUA C3' 2.48 10.00E+00 193 RGUA C5' 193 RGUA C3' 2.48 10.00E+00 194 RADE C5' 194 RADE C3' 2.48 10.00E+00 195 RCYT C5' 195 RCYT C3' 2.48 10.00E+00 196 RGUA C5' 196 RGUA C3' 2.48 10.00E+00 #---------------End C4'-O4' bond for linker-1 and SL-A------------- #----------------------Begin SL-A H-bonds--------------------------- #C171-G196 171 RCYT N3 196 RGUA H1 1.80 1.00E+00 171 RCYT N3 196 RGUA N1 2.90 1.00E+00 171 RCYT O2 196 RGUA H21 1.80 1.00E+00 171 RCYT O2 196 RGUA N2 2.90 1.00E+00 171 RCYT H41 196 RGUA O6 1.80 1.00E+00 171 RCYT N4 196 RGUA O6 2.90 1.00E+00 #G172-C195 172 RGUA H1 195 RCYT N3 1.80 1.00E+00 172 RGUA N1 195 RCYT N3 2.90 1.00E+00 172 RGUA H21 195 RCYT O2 1.80 1.00E+00 172 RGUA N2 195 RCYT O2 2.90 1.00E+00 172 RGUA O6 195 RCYT H41 1.80 1.00E+00 172 RGUA O6 195 RCYT N4 2.90 1.00E+00 #U173-A194 173 URA H3 194 RADE N1 1.80 1.00E+00 173 URA N3 194 RADE N1 2.90 1.00E+00 173 URA O4 194 RADE H61 1.80 1.00E+00 173 URA O4 194 RADE N6 2.90 1.00E+00 #C174-G193 174 RCYT N3 193 RGUA H1 1.80 1.00E+00 174 RCYT N3 193 RGUA N1 2.90 1.00E+00 174 RCYT O2 193 RGUA H21 1.80 1.00E+00 174 RCYT O2 193 RGUA N2 2.90 1.00E+00 174 RCYT H41 193 RGUA O6 1.80 1.00E+00 174 RCYT N4 193 RGUA O6 2.90 1.00E+00 #C176-G192 176 RCYT N3 192 RGUA H1 1.80 1.00E+00 176 RCYT N3 192 RGUA N1 2.90 1.00E+00 176 RCYT O2 192 RGUA H21 1.80 1.00E+00 176 RCYT O2 192 RGUA N2 2.90 1.00E+00 176 RCYT H41 192 RGUA O6 1.80 1.00E+00 176 RCYT N4 192 RGUA O6 2.90 1.00E+00 #G177-C191 177 RGUA H1 191 RCYT N3 1.80 1.00E+00 177 RGUA N1 191 RCYT N3 2.90 1.00E+00 177 RGUA H21 191 RCYT O2 1.80 1.00E+00 177 RGUA N2 191 RCYT O2 2.90 1.00E+00 177 RGUA O6 191 RCYT H41 1.80 1.00E+00 177 RGUA O6 191 RCYT N4 2.90 1.00E+00 #C178-G190 178 RCYT N3 190 RGUA H1 1.80 1.00E+00 178 RCYT N3 190 RGUA N1 2.90 1.00E+00 178 RCYT O2 190 RGUA H21 1.80 1.00E+00 178 RCYT O2 190 RGUA N2 2.90 1.00E+00 178 RCYT H41 190 RGUA O6 1.80 1.00E+00 178 RCYT N4 190 RGUA O6 2.90 1.00E+00 #U179-A189 179 URA H3 189 RADE N1 1.80 1.00E+00 179 URA N3 189 RADE N1 2.90 1.00E+00 179 URA O4 189 RADE H61 1.80 1.00E+00 179 URA O4 189 RADE N6 2.90 1.00E+00 #U180-G188 180 URA H3 188 RGUA O6 1.80 1.00E+00 180 URA N3 188 RGUA O6 2.90 1.00E+00 180 URA O2 188 RGUA H1 1.80 1.00E+00 180 URA O2 188 RGUA N1 2.90 1.00E+00 #A181-G187 181 RADE N1 187 RGUA H1 1.80 1.00E+00 181 RADE N1 187 RGUA N1 2.90 1.00E+00 181 RADE H61 187 RGUA O6 1.80 1.00E+00 181 RADE N6 187 RGUA O6 2.90 1.00E+00 #---------------End SL-A H-bond restraints-------------------------- #---------------Begin SL-A phosphate limit of approach-------------- 171 RCYT P 189 RADE P 11.0 1.00E+00 171 RCYT P 190 RGUA P 8.5 1.00E+00 171 RCYT P 191 RCYT P 8.5 1.00E+00 171 RCYT P 192 RGUA P 11.0 1.00E+00 172 RGUA P 188 RGUA P 11.0 1.00E+00 172 RGUA P 189 RADE P 8.5 1.00E+00 172 RGUA P 190 RGUA P 8.5 1.00E+00 172 RGUA P 191 RCYT P 11.0 1.00E+00 173 URA P 187 RGUA P 11.0 1.00E+00 173 URA P 188 RGUA P 8.5 1.00E+00 173 URA P 189 RADE P 8.5 1.00E+00 173 URA P 190 RGUA P 11.0 1.00E+00 174 RCYT P 187 RGUA P 8.5 1.00E+00 174 RCYT P 188 RGUA P 8.5 1.00E+00 174 RCYT P 189 RADE P 11.0 1.00E+00 176 RCYT P 187 RGUA P 8.5 1.00E+00 176 RCYT P 188 RGUA P 11.0 1.00E+00 177 RGUA P 187 RGUA P 11.0 1.00E+00 #---------------Begin SL-A phosphate limit of approach-------------- #################################################################### ##### End linker-1 and SL-A #################################################################### #################################################################### #### Intermolecular H-bonds #################################################################### 168 RADE H62 59 GLN O 1.80 1.00E+00 168 RADE N6 59 GLN O 2.70 1.00E+00 168 RADE N7 61 ARG H 1.80 1.00E+00 168 RADE N7 61 ARG N 2.70 1.00E+00 #197 RADE OP1 61 ARG NE 2.70 1.00E+00 #196 RGUA OP2 62 LYS HZ1 1.80 1.00E+00 #potential #168 RADE OP1 58 LYS HZ1 1.80 1.00E+00 #168 RADE OP1 58 LYS NZ 2.70 1.00E+00 #170 RCYT N3 63 ARG HH22 1.80 1.00E+00 #170 RCYT N3 63 ARG NH2 2.70 1.00E+00 #170 RCYT O2 63 ARG HE 1.80 1.00E+00 #170 RCYT O2 63 ARG NE 2.70 1.00E+00 #################################################################### #### Begin linker-2 and SL-B #################################################################### #---------------Begin C4'-O4' bond for linker-2 and SL-B------------ ### C4' to O4' #linker-2 197 RADE C4' 197 RADE O4' 1.44 1.00E+00 198 URA C4' 198 URA O4' 1.44 1.00E+00 199 RGUA C4' 199 RGUA O4' 1.44 1.00E+00 200 RADE C4' 200 RADE O4' 1.44 1.00E+00 #SL-B 201 RCYT C4' 201 RCYT O4' 1.44 1.00E+00 202 RCYT C4' 202 RCYT O4' 1.44 1.00E+00 203 RCYT C4' 203 RCYT O4' 1.44 1.00E+00 204 URA C4' 204 URA O4' 1.44 1.00E+00 205 RADE C4' 205 RADE O4' 1.44 1.00E+00 206 RGUA C4' 206 RGUA O4' 1.44 1.00E+00 207 URA C4' 207 URA O4' 1.44 1.00E+00 208 RADE C4' 208 RADE O4' 1.44 1.00E+00 209 RGUA C4' 209 RGUA O4' 1.44 1.00E+00 210 RADE C4' 210 RADE O4' 1.44 1.00E+00 211 RGUA C4' 211 RGUA O4' 1.44 1.00E+00 212 RGUA C4' 212 RGUA O4' 1.44 1.00E+00 213 RGUA C4' 213 RGUA O4' 1.44 1.00E+00 ### C5' to O4' #linker-2 197 RADE C5' 197 RADE O4' 2.32 1.00E+00 198 URA C5' 198 URA O4' 2.32 1.00E+00 199 RGUA C5' 199 RGUA O4' 2.32 1.00E+00 200 RADE C5' 200 RADE O4' 2.32 1.00E+00 #SL-B 201 RCYT C5' 201 RCYT O4' 2.32 1.00E+00 202 RCYT C5' 202 RCYT O4' 2.32 1.00E+00 203 RCYT C5' 203 RCYT O4' 2.32 1.00E+00 204 URA C5' 204 URA O4' 2.32 1.00E+00 205 RADE C5' 205 RADE O4' 2.32 1.00E+00 206 RGUA C5' 206 RGUA O4' 2.32 1.00E+00 207 URA C5' 207 URA O4' 2.32 1.00E+00 208 RADE C5' 208 RADE O4' 2.32 1.00E+00 209 RGUA C5' 209 RGUA O4' 2.32 1.00E+00 210 RADE C5' 210 RADE O4' 2.32 1.00E+00 211 RGUA C5' 211 RGUA O4' 2.32 1.00E+00 212 RGUA C5' 212 RGUA O4' 2.32 1.00E+00 213 RGUA C5' 213 RGUA O4' 2.32 1.00E+00 ### C5' to C3' #linker-2 197 RADE C5' 197 RADE C3' 2.48 1.00E+00 198 URA C5' 198 URA C3' 2.48 1.00E+00 199 RGUA C5' 199 RGUA C3' 2.48 1.00E+00 200 RADE C5' 200 RADE C3' 2.48 1.00E+00 #SL-B 201 RCYT C5' 201 RCYT C3' 2.48 1.00E+00 202 RCYT C5' 202 RCYT C3' 2.48 1.00E+00 203 RCYT C5' 203 RCYT C3' 2.48 1.00E+00 204 URA C5' 204 URA C3' 2.48 1.00E+00 205 RADE C5' 205 RADE C3' 2.48 1.00E+00 206 RGUA C5' 206 RGUA C3' 2.48 1.00E+00 207 URA C5' 207 URA C3' 2.48 1.00E+00 208 RADE C5' 208 RADE C3' 2.48 1.00E+00 209 RGUA C5' 209 RGUA C3' 2.48 1.00E+00 210 RADE C5' 210 RADE C3' 2.48 1.00E+00 211 RGUA C5' 211 RGUA C3' 2.48 1.00E+00 212 RGUA C5' 212 RGUA C3' 2.48 1.00E+00 213 RGUA C5' 213 RGUA C3' 2.48 1.00E+00 #---------------End C4'-O4' bond for linker-2 and SL-B------------- #---------------Begin H-bonds for SL-B----------------------------- #C201-G213 201 RCYT N3 213 RGUA H1 1.80 1.00E+00 201 RCYT N3 213 RGUA N1 2.90 1.00E+00 201 RCYT O2 213 RGUA H21 1.80 1.00E+00 201 RCYT O2 213 RGUA N2 2.90 1.00E+00 201 RCYT H41 213 RGUA O6 1.80 1.00E+00 201 RCYT N4 213 RGUA O6 2.90 1.00E+00 #C202-G212 202 RCYT N3 212 RGUA H1 1.80 1.00E+00 202 RCYT N3 212 RGUA N1 2.90 1.00E+00 202 RCYT O2 212 RGUA H21 1.80 1.00E+00 202 RCYT O2 212 RGUA N2 2.90 1.00E+00 202 RCYT H41 212 RGUA O6 1.80 1.00E+00 202 RCYT N4 212 RGUA O6 2.90 1.00E+00 #C203-G211 203 RCYT N3 211 RGUA H1 1.80 1.00E+00 203 RCYT N3 211 RGUA N1 2.90 1.00E+00 203 RCYT O2 211 RGUA H21 1.80 1.00E+00 203 RCYT O2 211 RGUA N2 2.90 1.00E+00 203 RCYT H41 211 RGUA O6 1.80 1.00E+00 203 RCYT N4 211 RGUA O6 2.90 1.00E+00 #U204-A210 204 URA H3 210 RADE N1 1.80 1.00E+00 204 URA N3 210 RADE N1 2.90 1.00E+00 204 URA O4 210 RADE H61 1.80 1.00E+00 204 URA O4 210 RADE N6 2.90 1.00E+00 #A205-G209 205 RADE N1 209 RGUA H1 1.80 1.00E+00 205 RADE N1 209 RGUA N1 2.90 1.00E+00 205 RADE H61 209 RGUA O6 1.80 1.00E+00 205 RADE N6 209 RGUA O6 2.90 1.00E+00 #----------------------End H-bonds for SL-B------------------------- #################################################################### #### End linker-2 and SL-B #################################################################### #################################################################### #### Begin SL-C and linker-3 #################################################################### #---------------Begin C4'-O4' bond for SL-C and linker-3------------ ### C4' to O4' #SL-C 214 RGUA C4' 214 RGUA O4' 1.44 10.00E+00 215 RGUA C4' 215 RGUA O4' 1.44 10.00E+00 216 RCYT C4' 216 RCYT O4' 1.44 10.00E+00 217 URA C4' 217 URA O4' 1.44 10.00E+00 218 RGUA C4' 218 RGUA O4' 1.44 10.00E+00 219 RCYT C4' 219 RCYT O4' 1.44 10.00E+00 220 RGUA C4' 220 RGUA O4' 1.44 10.00E+00 221 RGUA C4' 221 RGUA O4' 1.44 10.00E+00 222 RCYT C4' 222 RCYT O4' 1.44 10.00E+00 223 URA C4' 223 URA O4' 1.44 10.00E+00 #linker-3 224 URA C4' 224 URA O4' 1.44 10.00E+00 225 RADE C4' 225 RADE O4' 1.44 10.00E+00 226 RGUA C4' 226 RGUA O4' 1.44 10.00E+00 ### C5' to O4' #SL-C 214 RGUA C5' 214 RGUA O4' 2.32 10.00E+00 215 RGUA C5' 215 RGUA O4' 2.32 10.00E+00 216 RCYT C5' 216 RCYT O4' 2.32 10.00E+00 217 URA C5' 217 URA O4' 2.32 10.00E+00 218 RGUA C5' 218 RGUA O4' 2.32 10.00E+00 219 RCYT C5' 219 RCYT O4' 2.32 10.00E+00 220 RGUA C5' 220 RGUA O4' 2.32 10.00E+00 221 RGUA C5' 221 RGUA O4' 2.32 10.00E+00 222 RCYT C5' 222 RCYT O4' 2.32 10.00E+00 223 URA C5' 223 URA O4' 2.32 10.00E+00 #linker-3 224 URA C5' 224 URA O4' 2.32 10.00E+00 225 RADE C5' 225 RADE O4' 2.32 10.00E+00 226 RGUA C5' 226 RGUA O4' 2.32 10.00E+00 ### C5' to C3' #SL-C 214 RGUA C5' 214 RGUA C3' 2.48 10.00E+00 215 RGUA C5' 215 RGUA C3' 2.48 10.00E+00 216 RCYT C5' 216 RCYT C3' 2.48 10.00E+00 217 URA C5' 217 URA C3' 2.48 10.00E+00 218 RGUA C5' 218 RGUA C3' 2.48 10.00E+00 219 RCYT C5' 219 RCYT C3' 2.48 10.00E+00 220 RGUA C5' 220 RGUA C3' 2.48 10.00E+00 221 RGUA C5' 221 RGUA C3' 2.48 10.00E+00 222 RCYT C5' 222 RCYT C3' 2.48 10.00E+00 223 URA C5' 223 URA C3' 2.48 10.00E+00 #linker-3 224 URA C5' 224 URA C3' 2.48 10.00E+00 225 RADE C5' 225 RADE C3' 2.48 10.00E+00 226 RGUA C5' 226 RGUA C3' 2.48 10.00E+00 #---------------End C4'-O4' bond for SL-C and linker-3--------------- #-------------Begin H-bonds for SL-C--------------------------------- #G214-U223 214 RGUA O6 223 URA H3 1.80 1.00E+00 214 RGUA O6 223 URA N3 2.90 1.00E+00 214 RGUA H1 223 URA O2 1.80 1.00E+00 214 RGUA N1 223 URA O2 2.90 1.00E+00 #G215-C222 215 RGUA H1 222 RCYT N3 1.80 1.00E+00 215 RGUA N1 222 RCYT N3 2.90 1.00E+00 215 RGUA H21 222 RCYT O2 1.80 1.00E+00 215 RGUA N2 222 RCYT O2 2.90 1.00E+00 215 RGUA O6 222 RCYT H41 1.80 1.00E+00 215 RGUA O6 222 RCYT N4 2.90 1.00E+00 #C216-G221 216 RCYT N3 221 RGUA H1 1.80 1.00E+00 216 RCYT N3 221 RGUA N1 2.90 1.00E+00 216 RCYT O2 221 RGUA H21 1.80 1.00E+00 216 RCYT O2 221 RGUA N2 2.90 1.00E+00 216 RCYT H41 221 RGUA O6 1.80 1.00E+00 216 RCYT N4 221 RGUA O6 2.90 1.00E+00 #U217-G220 #Reverse G*U Wobble 217 URA O2 220 RGUA H1 1.80 1.00E+00 217 URA O2 220 RGUA N1 2.90 1.00E+00 217 URA O2 220 RGUA H21 1.80 1.00E+00 217 URA O2 220 RGUA N2 2.90 1.00E+00 217 URA HO2' 220 RGUA O6 1.80 1.00E+00 #Ribose H-bond 217 URA O2' 220 RGUA O6 2.90 1.00E+00 # Other H-bonds 219 RCYT H42 218 RGUA OP2 1.80 1.00E+00 219 RCYT N4 218 RGUA OP2 2.90 1.00E+00 ### Potential Bend H-bonds 224 URA O2 215 RGUA H22 1.80 1.00E+00 224 URA O2 215 RGUA N2 2.90 1.00E+00 #--------------END H-bonds for SL-C------------------------------- #################################################################### #### End SL-C and linker-3 #################################################################### ################################################################## #### Begin Intermolecular NC-F1+ RNA H-bond Restraints ################################################################## # GUA 218 218 RGUA O6 22 TYR H 1.80 1.00E+00 218 RGUA O6 22 TYR N 2.70 1.00E+00 218 RGUA O6 31 GLN H 1.80 1.00E+00 218 RGUA O6 31 GLN N 2.70 1.00E+00 218 RGUA H1 20 LEU O 1.80 1.00E+00 218 RGUA N1 20 LEU O 2.70 1.00E+00 218 RGUA H21 20 LEU O 1.80 1.00E+00 218 RGUA N2 20 LEU O 2.70 1.00E+00 ################################################################## ###### End Intermolecular NC-F1+ RNA H-bond Restraints ################################################################## ################################################################## ### Unusual RNA H-bond ################################################################## #198 URA H3 201 RCYT O2' 1.80 1.00E+00 #198 URA N3 201 RCYT O2' 2.70 1.00E+00 #### END ### ################################################################## #### Phosphate-push ################################################################## #### Original 224 URA P 210 RADE P 6.0 1.00E+00 224 URA P 211 RGUA P 6.0 1.00E+00 223 URA P 209 RGUA P 6.0 1.00E+00 223 URA P 210 RADE P 6.0 1.00E+00 223 URA P 211 RGUA P 6.0 1.00E+00 223 URA P 212 RGUA P 6.0 1.00E+00 222 RCYT P 210 RADE P 6.0 1.00E+00 222 RCYT P 211 RGUA P 6.0 1.00E+00 222 RCYT P 212 RGUA P 6.0 1.00E+00 221 RGUA P 210 RADE P 6.0 1.00E+00 221 RGUA P 211 RGUA P 6.0 1.00E+00 221 RGUA P 212 RGUA P 6.0 1.00E+00 221 RGUA P 213 RGUA P 6.0 1.00E+00 220 RGUA P 211 RGUA P 6.0 1.00E+00 220 RGUA P 212 RGUA P 6.0 1.00E+00 220 RGUA P 213 RGUA P 6.0 1.00E+00 #Others 202 RCYT P 224 URA P 6.0 1.00E+00 202 RCYT P 225 RADE P 6.0 1.00E+00 202 RCYT P 226 RGUA P 6.0 1.00E+00 201 RCYT P 225 RADE P 6.0 1.00E+00 201 RCYT P 226 RGUA P 6.0 1.00E+00 201 RCYT P 227 RGUA P 6.0 1.00E+00 200 RADE P 225 RADE P 6.0 1.00E+00 200 RADE P 226 RGUA P 6.0 1.00E+00 200 RADE P 227 RGUA P 6.0 1.00E+00 ##### Added 3Jun06: 162 RGUA P 191 RCYT P 6.0 1.00E+00 162 RGUA P 192 RGUA P 6.0 1.00E+00 163 RCYT P 191 RCYT P 6.0 1.00E+00 163 RCYT P 190 RGUA P 6.0 1.00E+00 170 RCYT P 226 RGUA P 6.0 1.00E+00 170 RCYT P 227 RGUA P 6.0 1.00E+00 170 RCYT P 228 RADE P 6.0 1.00E+00 195 RCYT P 225 RADE P 6.0 1.00E+00 194 RADE P 224 URA P 6.0 1.00E+00 195 RCYT P 224 URA P 6.0 1.00E+00 196 RGUA P 224 URA P 6.0 1.00E+00
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