03-Dec-2003 14:34:42 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> cyana> cyana> - cpar6: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - cpar6: read seq ./par6.seq Sequence file "./par6.seq" read, 128 residues. - cpar6: read prot ./par6.prot Chemical shift list "./par6.prot" read, 1259 chemical shifts. - cpar6: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - cpar6: read peaks ./c13no_ed_cyana.peaks assigned integrated Peak list "./c13no_ed_cyana.peaks" read, 2503 peaks, 2503 assignments. - cpar6: peak set volume=abs(volume) Volume of 2503 peaks set. - cpar6: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 815 of 2503 peaks, 815 of 2503 assignments selected. Calibration function: 8.00E+06 * 1/d**6 684 upper limits added, 6 at lower, 0 at upper limit, average 3.59 A. Calibration class: side-chain 903 of 2503 peaks, 903 of 2503 assignments selected. 903 of 2503 peaks, 903 of 2503 assignments selected. Calibration function: 1.39E+06 * 1/d**4 672 upper limits added, 45 at lower, 145 at upper limit, average 4.60 A. Calibration class: methyl 785 of 2503 peaks, 785 of 2503 assignments selected. Calibration function: 4.63E+05 * 1/d**4 714 upper limits added, 14 at lower, 50 at upper limit, average 5.09 A. - cpar6: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2070 upper limits, 2070 assignments. - cpar6: distance delete 2070 distance constraints deleted. - cpar6: read peaks ./n15no_ed_cyana.peaks assigned integrated Peak list "./n15no_ed_cyana.peaks" read, 1123 peaks, 1123 assignments. - cpar6: peak set volume=abs(volume) Volume of 1123 peaks set. - cpar6: caliba bb=1.9E+07 dmax=5.5 Calibration class: backbone 770 of 1123 peaks, 770 of 1123 assignments selected. Calibration function: 1.90E+07 * 1/d**6 651 upper limits added, 0 at lower, 24 at upper limit, average 4.40 A. Calibration class: side-chain 181 of 1123 peaks, 181 of 1123 assignments selected. 181 of 1123 peaks, 181 of 1123 assignments selected. Calibration function: 3.30E+06 * 1/d**4 163 upper limits added, 0 at lower, 134 at upper limit, average 5.60 A. Calibration class: methyl 172 of 1123 peaks, 172 of 1123 assignments selected. Calibration function: 1.10E+06 * 1/d**4 172 upper limits added, 0 at lower, 126 at upper limit, average 6.35 A. - cpar6: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 986 upper limits, 986 assignments. - cpar6: distance delete 986 distance constraints deleted. - cpar6: read peaks ./c13no_ar_cyana.peaks assigned integrated Peak list "./c13no_ar_cyana.peaks" read, 91 peaks, 91 assignments. - cpar6: peak set volume=abs(volume) Volume of 91 peaks set. - cpar6: caliba bb=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 91 peaks, 0 of 91 assignments selected. Calibration function: 1.50E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 74 of 91 peaks, 74 of 91 assignments selected. 74 of 91 peaks, 74 of 91 assignments selected. Calibration function: 2.60E+05 * 1/d**4 58 upper limits added, 0 at lower, 6 at upper limit, average 6.00 A. Calibration class: methyl 17 of 91 peaks, 17 of 91 assignments selected. Calibration function: 8.68E+04 * 1/d**4 17 upper limits added, 0 at lower, 1 at upper limit, average 6.43 A. - cpar6: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 75 upper limits, 75 assignments. - cpar6: distance delete 75 distance constraints deleted. - cpar6: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2070 upper limits, 2070 assignments. - cpar6: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 986 upper limits, 986 assignments. - cpar6: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 75 upper limits, 75 assignments. - cpar6: distance modify Number of modified constraints: 1549 - cpar6: distance check Distance constraint Score Upper HA ASP- 178 - HN PHE 196 6.00 Upper HA PHE 174 - HA LEU 200 15.50 Upper HA ILE 176 - HA ILE 197 5.50 Upper HA ARG+ 160 - HA THR 248 4.50 Upper HN VAL 161 - HA THR 248 3.50 Upper HA GLU- 220 - HA GLU- 225 9.50 Upper HA VAL 218 - HA VAL 249 12.00 Upper HA VAL 182 - HA LYS+ 191 22.00 Upper HA PHE 196 - HA GLU- 217 4.75 Upper HA VAL 221 - HA ILE 247 10.25 Upper HN VAL 221 - HA GLU- 225 6.75 Upper HA VAL 184 - HA LEU 189 6.25 Upper HA ASP- 178 - HA ILE 195 6.50 Upper HA ARG+ 162 - HN ILE 247 3.75 Upper HA VAL 218 - HN LYS+ 250 9.50 Upper HN LEU 164 - HA2 GLY 173 3.00 Upper HN LEU 164 - HA1 GLY 173 3.00 Upper HB ILE 219 - HB THR 248 20.25 Upper HB3 ASN 222 - HB ILE 246 15.25 Upper HB2 ASN 222 - HB ILE 246 15.25 Upper HB3 LEU 200 - QG GLU- 207 18.50 Upper HB2 ASP- 216 - HB VAL 249 10.50 Upper HG2 GLU- 220 - HB THR 248 20.50 Upper HG2 GLU- 220 - HA GLU- 225 9.50 Upper HG3 GLU- 220 - HA GLU- 225 9.50 Upper HN GLU- 217 - HB3 LYS+ 250 7.75 Upper HN ARG+ 183 - HB2 GLU- 190 13.00 Upper HN ARG+ 183 - HB3 GLU- 190 13.00 Upper HN LEU 163 - HB2 LEU 245 12.75 Upper HB3 PHE 196 - HA ASN 215 7.50 Upper HB3 ASP- 216 - HB VAL 249 10.50 Upper HG12 ILE 197 - HB3 ASP- 216 14.75 Upper HG12 ILE 197 - HB2 ASP- 216 14.75 Upper HB ILE 197 - HA VAL 214 5.25 Upper HB ILE 197 - HA ASN 215 11.50 Upper HB3 LYS+ 165 - HN GLY 173 3.50 Upper HA1 GLY 173 - HB VAL 201 10.25 Upper HB3 ARG+ 183 - HN GLU- 190 13.00 Upper HB2 ARG+ 183 - HN GLU- 190 13.00 Upper HB THR 180 - HN GLN 192 6.00 Upper HB THR 180 - QD LYS+ 191 6.25 Upper HB2 ARG+ 177 - HB2 SER 198 10.50 Upper HB3 ARG+ 177 - HB2 SER 198 10.50 Upper HB2 ARG+ 177 - HB3 SER 198 10.50 Upper HB3 ARG+ 177 - HB3 SER 198 10.50 Upper HA2 GLY 173 - HB VAL 201 10.25 Upper HA PHE 174 - HB VAL 201 10.50 Upper HA1 GLY 179 - QE PHE 196 8.00 Upper HA ASN 222 - HB ILE 246 15.25 Upper HB2 LEU 200 - HB3 GLU- 207 18.50 Upper HB2 LEU 200 - QG GLU- 207 18.50 Upper HB3 LEU 200 - HB3 GLU- 207 18.50 Upper HB3 LEU 200 - HB2 GLU- 207 18.50 Upper QE PHE 174 - HG LEU 245 1.00 Upper QB SER 181 - HB2 GLN 192 11.75 Upper QB SER 181 - QG GLN 192 11.75 Upper QB SER 181 - HB3 GLN 192 11.75 Upper QB SER 181 - QE PHE 196 1.50 Upper QB SER 181 - HN GLN 192 11.75 Upper QB GLU- 220 - HA THR 248 20.50 Upper HA ILE 219 - HB THR 248 20.25 Upper QB GLU- 220 - HB THR 248 20.50 Upper HG3 GLU- 220 - HB THR 248 20.50 Upper HG13 ILE 219 - HB THR 248 20.25 Upper HG12 ILE 219 - HB THR 248 20.25 Upper HA VAL 182 - HG2 LYS+ 191 22.00 Upper HA VAL 182 - HG3 LYS+ 191 22.00 Upper HD2 LYS+ 229 - HB2 GLN 233 19.50 Upper HD3 LYS+ 229 - HB2 GLN 233 19.50 Upper QD TYR 175 - HB2 ARG+ 199 18.00 Upper QD TYR 175 - HD2 ARG+ 199 18.00 Upper QE TYR 175 - HD3 ARG+ 199 18.00 Upper QD TYR 175 - HD3 ARG+ 199 18.00 Upper HA VAL 182 - QE LYS+ 191 22.00 Upper HB2 PHE 196 - HA ASN 215 7.50 Upper QB ASP- 178 - QB LEU 231 0.00 Upper HB3 TYR 175 - HN ARG+ 199 18.00 Upper QE PHE 196 - HA GLU- 217 4.75 Upper QG LYS+ 229 - HB3 GLN 233 19.50 Upper HN GLU- 217 - HB2 LYS+ 250 7.75 Upper HN ARG+ 159 - HD2 PRO 251 2.50 Upper HN ARG+ 159 - HD3 PRO 251 2.50 Upper HA PHE 174 - HG LEU 200 15.50 Upper HG LEU 200 - HN ALA 206 14.00 Upper HA VAL 221 - HB ILE 247 10.25 Upper QG LYS+ 229 - HB2 GLN 233 19.50 Upper QG LYS+ 229 - QG GLN 233 19.50 Upper HB2 LEU 163 - HB2 LEU 245 12.75 Upper HB2 LEU 163 - HG LEU 245 12.75 Upper HB3 LEU 163 - HB2 LEU 245 12.75 Upper HB3 LEU 163 - HG LEU 245 12.75 Upper HA ASP- 178 - QD1 ILE 195 6.50 Upper QD1 ILE 195 - QB LEU 231 1.00 Upper QB ASP- 178 - QD1 ILE 195 6.50 Upper QD1 ILE 219 - HB2 LYS+ 250 11.75 Upper QD1 ILE 219 - QE LYS+ 250 11.75 Upper QD1 ILE 219 - HB THR 248 20.25 Upper QD1 ILE 219 - HB3 LYS+ 250 11.75 Upper QE PHE 174 - QD1 ILE 219 1.00 Upper QD1 ILE 219 - HN LYS+ 250 11.75 Upper HB ILE 219 - QG2 THR 248 20.25 Upper HB2 ASN 215 - QB ALA 252 5.50 Upper HG2 GLU- 220 - QG2 THR 248 20.50 Upper HG2 MET 238 - QD1 LEU 245 11.00 Upper QD1 ILE 224 - HG2 MET 238 7.50 Upper HG3 MET 238 - QD1 LEU 245 11.00 Upper QD1 ILE 224 - HG3 MET 238 7.50 Upper QG1 VAL 221 - HB2 MET 238 14.75 Upper QG1 VAL 221 - HB3 MET 238 14.75 Upper QD1 ILE 197 - HB3 ASP- 216 14.75 Upper HB2 ASP- 216 - QG1 VAL 249 10.50 Upper HB3 ASN 241 - QD1 LEU 245 9.25 Upper QG1 VAL 221 - HB3 ASN 241 5.50 Upper QG1 VAL 221 - HB2 ASN 241 5.50 Upper QG2 THR 185 - HG3 GLU- 190 7.00 Upper QG1 VAL 161 - HB2 PHE 174 5.00 Upper HB2 PHE 174 - QB ALA 206 5.00 Upper QG1 VAL 221 - HB2 MET 237 18.50 Upper HB2 MET 237 - QD1 LEU 245 8.75 Upper QG1 VAL 221 - HB3 MET 237 18.50 Upper HB3 MET 237 - QD1 LEU 245 8.75 Upper QG2 VAL 182 - HB3 LYS+ 191 22.00 Upper QG2 VAL 182 - HB2 LYS+ 191 22.00 Upper QG1 VAL 221 - HG3 MET 237 18.50 Upper QG1 VAL 221 - HG2 MET 237 18.50 Upper HG2 GLU- 220 - QG1 VAL 226 12.25 Upper HA GLU- 220 - QG1 VAL 226 12.25 Upper HA2 GLY 173 - QG2 VAL 201 10.25 Upper HA1 GLY 173 - QG2 VAL 201 10.25 Upper HA PHE 174 - QG2 ILE 247 2.00 Upper HA PHE 174 - QB ALA 206 5.00 Upper HA ASN 222 - QD1 ILE 246 15.25 Upper HA ASN 222 - QG2 ILE 246 15.25 Upper HA ASP- 216 - QB ALA 252 5.00 Upper HB3 ASN 215 - QB ALA 252 5.50 Upper HB3 PHE 174 - QB ALA 206 5.00 Upper QD PHE 174 - QB ALA 206 5.00 Upper QD1 ILE 197 - HB2 ASP- 216 14.75 Upper QD1 ILE 197 - HB VAL 249 7.50 Upper QD1 ILE 197 - QB ALA 213 3.00 Upper HA ILE 176 - QD1 ILE 197 5.50 Upper QD1 ILE 197 - HN ALA 213 3.00 Upper QD1 ILE 224 - QE MET 237 10.00 Upper QE MET 238 - QD1 ILE 247 3.00 Upper QE PHE 174 - QD1 ILE 247 2.00 Upper HA VAL 226 - QE MET 237 2.50 Upper HG12 ILE 224 - QE MET 237 10.00 Upper QG LYS+ 229 - QE MET 237 1.00 Upper HG13 ILE 224 - QE MET 237 10.00 Upper QG2 ILE 224 - QE MET 237 10.00 Upper QG2 VAL 221 - QE MET 237 18.50 Upper HN VAL 226 - QE MET 237 2.50 Upper HN VAL 221 - QE MET 237 18.50 Upper HN ILE 224 - QE MET 237 10.00 Upper QE MET 238 - HB ILE 247 3.00 Upper QE MET 238 - QG2 ILE 247 3.00 Upper QE PHE 174 - QE MET 238 2.00 Upper HZ PHE 174 - QE MET 238 2.00 Upper QE MET 238 - HN THR 248 1.50 Upper QE MET 238 - HN ILE 246 7.25 Upper HG2 GLU- 220 - QG2 VAL 226 12.25 Upper QG1 VAL 161 - HB3 PHE 174 5.00 Upper QG2 THR 185 - HG2 GLU- 190 7.00 Upper QG2 THR 185 - HB3 GLU- 190 7.00 Upper QG2 THR 185 - HB2 GLU- 190 7.00 Upper QG2 THR 185 - HN GLU- 190 7.00 Upper HB3 ASP- 216 - QG1 VAL 249 10.50 Upper HG12 ILE 197 - QG1 VAL 249 7.50 Upper HG13 ILE 197 - QG1 VAL 249 7.50 Upper QG2 THR 209 - QG2 ILE 219 1.00 Upper HG3 GLU- 220 - QG2 THR 248 20.50 Upper HN ARG+ 159 - QG2 THR 248 5.00 Upper HA ARG+ 160 - QG2 THR 248 4.50 Upper QD1 ILE 219 - QG2 THR 248 20.25 Upper QG1 VAL 221 - QE MET 237 18.50 Upper QG2 VAL 234 - HG2 MET 238 14.75 Upper QG2 VAL 234 - HG3 MET 238 14.75 Upper QG2 THR 235 - HN VAL 239 10.75 Upper QG2 THR 180 - QD LYS+ 191 6.25 Upper QG2 THR 180 - QE LYS+ 191 6.25 Upper QG1 VAL 161 - HB2 LEU 212 4.00 Upper QG1 VAL 161 - HB3 LEU 212 4.00 Upper QD ARG+ 162 - QD1 ILE 246 6.25 Upper HD21 ASN 222 - QD1 ILE 246 15.25 Upper HD22 ASN 222 - QD1 ILE 246 15.25 Upper QD1 ILE 176 - HA ILE 195 0.25 Upper HA GLU- 220 - QG2 VAL 226 12.25 Upper QD1 LEU 200 - QG GLU- 207 18.50 Upper HG3 GLU- 220 - QG1 VAL 226 12.25 Upper HA ILE 219 - QG2 THR 248 20.25 Upper QG2 ILE 219 - HB THR 248 20.25 Upper QG2 VAL 182 - HG2 LYS+ 191 22.00 Upper QG2 VAL 182 - HG3 LYS+ 191 22.00 Upper HD2 LYS+ 229 - QG1 VAL 234 14.25 Upper HD3 LYS+ 229 - QG1 VAL 234 14.25 Upper QG2 ILE 176 - HA ILE 197 5.50 Upper QG2 ILE 176 - HN ARG+ 199 13.75 Upper QG2 ILE 176 - HN SER 198 12.75 Upper HB2 ASN 241 - QD1 LEU 245 9.25 Upper QD1 ILE 219 - HA VAL 249 19.25 Upper QB ALA 206 - QD2 LEU 212 3.50 Upper QE PHE 174 - QD2 LEU 212 1.00 Upper QB ALA 206 - QD1 LEU 212 3.50 Upper QD2 LEU 200 - QG GLU- 207 18.50 Upper HB3 PHE 174 - QD2 LEU 200 15.50 Upper HB2 PHE 174 - QD2 LEU 200 15.50 Upper QD2 LEU 200 - HN GLU- 207 18.50 Upper QD2 LEU 200 - HN ALA 206 14.00 Upper HA ASP- 178 - QG2 ILE 195 6.50 Upper HB2 HIS+ 158 - QG2 THR 248 4.00 Upper HB3 HIS+ 158 - QG2 THR 248 4.00 Upper HE1 HIS+ 158 - QG2 THR 248 4.00 Upper QG2 THR 180 - HN GLY 194 1.50 Upper QE PHE 174 - QD1 LEU 212 1.00 Upper QG2 ILE 219 - HN VAL 249 19.25 Upper QD1 LEU 200 - HN ALA 206 14.00 Upper HA VAL 221 - QG2 ILE 247 10.25 Upper QG2 ILE 224 - QE LYS+ 229 0.00 Upper QD1 ILE 224 - HA MET 238 7.50 Upper HN ASN 222 - QG2 ILE 246 15.25 Upper HN VAL 161 - QG2 ILE 246 3.25 Upper QG2 ILE 197 - HN ASP- 216 14.75 Upper QG2 ILE 197 - HB VAL 214 5.25 Upper QG2 ILE 197 - HA VAL 214 5.25 Upper QD1 ILE 195 - HA LEU 231 1.00 Upper QD1 LEU 200 - HA ALA 206 14.00 Upper QD2 LEU 200 - HA ALA 206 14.00 Upper HN SER 181 - HN GLN 192 11.75 Upper HN GLU- 220 - HN THR 248 20.50 Upper HN ASN 222 - HN ILE 246 15.25 Upper HN LEU 163 - HN LEU 245 12.75 Upper HN GLU- 217 - HN LYS+ 250 7.75 Upper HA ASP- 216 - HN ALA 252 5.00 Upper HA ASP- 236 - HN ALA 240 3.75 Upper HA GLU- 220 - HN VAL 226 12.25 Upper HN ASN 222 - HA ILE 247 9.75 Upper HA PHE 196 - HN VAL 218 1.00 Upper HN ILE 219 - HA VAL 249 19.25 Upper HN GLU- 220 - HA VAL 249 14.25 Upper HA ILE 176 - HN ARG+ 199 13.75 Upper HA PHE 174 - HN VAL 201 10.50 Upper HA VAL 184 - HN GLU- 190 8.25 Upper HN ARG+ 183 - HN GLU- 190 13.00 Upper HN ARG+ 183 - HA LYS+ 191 13.50 Upper HN GLU- 217 - HN ALA 252 1.50 Upper HN ASN 222 - HN THR 248 1.75 Upper HN ILE 219 - HN LYS+ 250 11.75 Upper HN ARG+ 177 - HN SER 198 10.50 Upper HN ILE 197 - HN ASP- 216 14.75 Upper HN ARG+ 159 - HN VAL 249 7.25 Upper HA ARG+ 160 - HN VAL 249 4.00 Upper HA VAL 221 - HN THR 248 9.00 Upper HA ASN 222 - HN ILE 246 15.25 Upper HN GLU- 217 - HA VAL 249 10.00 Upper HN GLU- 217 - HA LYS+ 250 7.75 Upper HA ILE 176 - HN SER 198 12.75 Upper HN GLY 179 - HA ILE 195 7.25 Upper HN TYR 175 - HN ARG+ 199 18.00 Upper HN SER 181 - HN GLY 194 0.50 Upper HN LEU 163 - HA ILE 246 7.50 Upper HN ARG+ 159 - HA LYS+ 250 5.50 Upper HA LEU 164 - HN LEU 245 8.25 Upper HA VAL 182 - HN GLN 192 12.75 Upper HN VAL 161 - HB ILE 247 5.50 Upper HB2 LYS+ 165 - HN GLY 173 3.50 Upper HD22 ASN 222 - HB ILE 246 15.25 Upper HD21 ASN 222 - HB ILE 246 15.25 Upper HN ASN 222 - HB ILE 246 15.25 Upper HN GLU- 220 - HB THR 248 20.50 Upper HN GLY 179 - QE PHE 196 8.00 Upper HN SER 181 - QE PHE 196 1.50 Upper HN THR 180 - QE PHE 196 4.50 Upper QB ARG+ 159 - HN VAL 249 7.25 Upper QB GLU- 220 - HN THR 248 20.50 Upper HB VAL 161 - HN ILE 247 5.50 Upper HB ILE 197 - HN ASP- 216 14.75 Upper HB ILE 197 - HN ASN 215 11.50 Upper HB2 TYR 175 - HN ARG+ 199 18.00 Upper HB ILE 176 - HN SER 198 12.75 Upper HN ARG+ 177 - QG ARG+ 199 7.75 Upper HN ILE 176 - QG ARG+ 199 13.75 Upper QD TYR 175 - HN ARG+ 199 18.00 Upper HN LEU 163 - HB3 LEU 245 12.75 Upper HN GLU- 225 - QE MET 237 7.25 Upper HN GLU- 220 - QG2 THR 248 20.50 Upper QD1 ILE 197 - HN ASP- 216 14.75 Upper HD22 ASN 215 - QB ALA 252 5.50 Upper QG1 VAL 154 - HD22 ASN 215 4.50 Upper HD21 ASN 215 - QB ALA 252 5.50 Upper QG1 VAL 154 - HD21 ASN 215 4.50 Upper QG2 ILE 197 - HN ASN 215 11.50 Upper QD1 LEU 200 - HN GLU- 207 18.50 Upper QG2 THR 180 - HN GLN 192 6.00 Upper HN GLY 179 - QD1 ILE 195 7.25 Upper HN VAL 161 - QD1 ILE 247 5.50 Upper HN TYR 175 - QB ALA 206 3.50 Upper HD2 HIS+ 158 - HA LYS+ 250 4.00 Upper QD PHE 174 - HA ILE 197 2.00 Upper QD PHE 174 - HN ARG+ 199 11.50 Upper HZ PHE 174 - HG LEU 245 1.00 Upper HN GLY 179 - QD PHE 196 8.00 Upper HA2 GLY 179 - QE PHE 196 8.00 Upper QE TYR 175 - HA VAL 201 4.25 Upper QD TYR 175 - QG ARG+ 199 18.00 Upper QD TYR 175 - HB3 ARG+ 199 18.00 Upper QE TYR 175 - HD2 ARG+ 199 18.00 Upper HE1 HIS+ 166 - HA ASN 244 0.00 Upper QD PHE 174 - QE MET 238 2.00 Upper QD PHE 174 - QD1 ILE 197 2.00 Upper QE PHE 174 - QD1 ILE 197 2.00 Upper HZ PHE 174 - QD1 ILE 247 2.00 Upper QQG VAL 154 - QD2 ASN 215 4.50 Upper QG2 VAL 154 - HD21 ASN 215 4.50 Upper QG2 VAL 154 - HD22 ASN 215 4.50 Upper QQG VAL 154 - HN ASP- 216 2.50 Upper HA HIS+ 158 - QQG VAL 249 5.25 Upper HD2 HIS+ 158 - QQD LEU 212 1.50 Upper HD2 HIS+ 158 - QG LYS+ 250 4.00 Upper HE1 HIS+ 158 - QQD LEU 211 1.00 Upper HE1 HIS+ 158 - QQD LEU 212 1.50 Upper HN ARG+ 159 - QQG VAL 249 7.25 Upper QB ARG+ 159 - QQG VAL 249 7.25 Upper QB ARG+ 159 - QG LYS+ 250 5.50 Upper HN VAL 161 - QG1 ILE 247 5.50 Upper QQG VAL 161 - HA PHE 174 5.00 Upper QQG VAL 161 - QB PHE 174 5.00 Upper QG2 VAL 161 - HB2 PHE 174 5.00 Upper QG2 VAL 161 - HB3 PHE 174 5.00 Upper QQG VAL 161 - QB LEU 212 4.00 Upper QG2 VAL 161 - HB2 LEU 212 4.00 Upper QG2 VAL 161 - HB3 LEU 212 4.00 Upper QB ARG+ 162 - QD1 ILE 246 6.25 Upper QB LEU 163 - QB LEU 245 12.75 Upper HB2 LEU 163 - HB3 LEU 245 12.75 Upper HB3 LEU 163 - HB3 LEU 245 12.75 Upper QB LEU 163 - HG LEU 245 12.75 Upper QQD LEU 163 - QE PHE 174 0.50 Upper QQD LEU 164 - QB ASN 244 4.25 Upper QQD LEU 164 - HN LEU 245 8.25 Upper QQD LEU 164 - QB LEU 245 8.25 Upper QB LYS+ 165 - QB PHE 174 3.50 Upper QG LYS+ 165 - QB PHE 174 3.50 Upper QG LYS+ 165 - QD PHE 174 3.50 Upper QA GLY 173 - HN VAL 201 10.25 Upper QA GLY 173 - QQG VAL 201 10.25 Upper HA1 GLY 173 - QG1 VAL 201 10.25 Upper HA2 GLY 173 - QG1 VAL 201 10.25 Upper HA PHE 174 - QQD LEU 200 15.50 Upper QB PHE 174 - QQD LEU 200 15.50 Upper HB2 PHE 174 - QD1 LEU 200 15.50 Upper HB3 PHE 174 - QD1 LEU 200 15.50 Upper QB PHE 174 - QB ALA 206 5.00 Upper QD PHE 174 - QQD LEU 200 15.50 Upper QE PHE 174 - QG1 ILE 219 1.00 Upper QE PHE 174 - QQG VAL 249 0.00 Upper QB TYR 175 - QB ALA 206 3.50 Upper QD TYR 175 - QB ARG+ 199 18.00 Upper QE TYR 175 - QB ARG+ 199 18.00 Upper QE TYR 175 - QD ARG+ 199 18.00 Upper QE TYR 175 - QQG VAL 201 4.25 Upper HN ARG+ 177 - QB SER 198 10.50 Upper HN ARG+ 177 - QB ARG+ 199 7.75 Upper QB ARG+ 177 - QD PHE 196 2.50 Upper QB ARG+ 177 - QB SER 198 10.50 Upper QB ARG+ 177 - QG ARG+ 199 7.75 Upper HN ASP- 178 - QQG VAL 182 2.50 Upper HA ASP- 178 - QQG VAL 182 2.50 Upper QB ASP- 178 - QQG VAL 182 2.50 Upper QA GLY 179 - HN GLY 194 2.50 Upper QA GLY 179 - QD PHE 196 8.00 Upper QA GLY 179 - QE PHE 196 8.00 Upper HB THR 180 - QG LYS+ 191 6.25 Upper QG2 THR 180 - QB LYS+ 191 6.25 Upper HA VAL 182 - QG LYS+ 191 22.00 Upper QQG VAL 182 - QB LEU 189 3.25 Upper QQG VAL 182 - HG LEU 189 3.25 Upper QQG VAL 182 - HN GLU- 190 13.75 Upper QQG VAL 182 - HA LYS+ 191 22.00 Upper QQG VAL 182 - QB LYS+ 191 22.00 Upper QG1 VAL 182 - HB2 LYS+ 191 22.00 Upper QG1 VAL 182 - HB3 LYS+ 191 22.00 Upper QQG VAL 182 - QG LYS+ 191 22.00 Upper QG1 VAL 182 - HG2 LYS+ 191 22.00 Upper QG1 VAL 182 - HG3 LYS+ 191 22.00 Upper QQG VAL 182 - QD LYS+ 191 22.00 Upper QQG VAL 182 - QE LYS+ 191 22.00 Upper QQG VAL 182 - HN GLN 192 12.75 Upper HN ARG+ 183 - QB GLU- 190 13.00 Upper QB ARG+ 183 - HN GLU- 190 13.00 Upper HA VAL 184 - QQD LEU 189 6.25 Upper QQG VAL 184 - HN GLY 188 3.75 Upper QG2 THR 185 - QB GLU- 190 7.00 Upper QG2 THR 185 - QG GLU- 190 7.00 Upper HA PHE 196 - QQG VAL 249 4.00 Upper QB PHE 196 - HA ASN 215 7.50 Upper HN ILE 197 - QQG VAL 249 7.50 Upper HB ILE 197 - QB ASP- 216 14.75 Upper QG1 ILE 197 - QB ASP- 216 14.75 Upper HG13 ILE 197 - HB2 ASP- 216 14.75 Upper HG13 ILE 197 - HB3 ASP- 216 14.75 Upper QG1 ILE 197 - HB VAL 249 7.50 Upper QG1 ILE 197 - QQG VAL 249 7.50 Upper HG12 ILE 197 - QG2 VAL 249 7.50 Upper HG13 ILE 197 - QG2 VAL 249 7.50 Upper QD1 ILE 197 - QB LEU 212 1.00 Upper QD1 ILE 197 - QB ASP- 216 14.75 Upper HN ARG+ 199 - QQG VAL 214 2.00 Upper HA ARG+ 199 - QQG VAL 214 2.00 Upper HN LEU 200 - QQG VAL 214 2.00 Upper QB LEU 200 - QB GLU- 207 18.50 Upper HB2 LEU 200 - HB2 GLU- 207 18.50 Upper QB LEU 200 - QG GLU- 207 18.50 Upper HG LEU 200 - QQG VAL 214 2.00 Upper QQD LEU 200 - HN ALA 206 14.00 Upper QQD LEU 200 - QB ALA 206 14.00 Upper QQD LEU 200 - HN GLU- 207 18.50 Upper QQD LEU 200 - HA GLU- 207 18.50 Upper QQD LEU 200 - QB GLU- 207 18.50 Upper QQD LEU 200 - QG GLU- 207 18.50 Upper HN ALA 206 - QQD LEU 211 2.00 Upper HN ALA 206 - QQD LEU 212 3.50 Upper HA ALA 206 - QQD LEU 212 3.50 Upper QG2 THR 209 - QG1 ILE 219 1.00 Upper QB ASN 215 - QB ALA 252 5.50 Upper HN ASP- 216 - QQG VAL 249 10.50 Upper QB ASP- 216 - HB VAL 249 10.50 Upper QB ASP- 216 - QQG VAL 249 10.50 Upper HB2 ASP- 216 - QG2 VAL 249 10.50 Upper HB3 ASP- 216 - QG2 VAL 249 10.50 Upper QB ASP- 216 - HN ALA 252 5.00 Upper HN GLU- 217 - QQG VAL 249 10.00 Upper HA GLU- 217 - QQG VAL 249 10.00 Upper HN VAL 218 - QQG VAL 226 3.00 Upper HA VAL 218 - QQG VAL 226 3.00 Upper HA VAL 218 - QQG VAL 249 12.00 Upper HB VAL 218 - QQG VAL 226 3.00 Upper QQG VAL 218 - HN THR 248 8.50 Upper HN ILE 219 - QQG VAL 226 8.25 Upper HN ILE 219 - QQG VAL 249 19.25 Upper HA ILE 219 - QQG VAL 226 8.25 Upper QG2 ILE 219 - QB LYS+ 250 11.75 Upper QG1 ILE 219 - HN THR 248 20.25 Upper QG1 ILE 219 - HB THR 248 20.25 Upper QG1 ILE 219 - HA VAL 249 19.25 Upper QG1 ILE 219 - HN LYS+ 250 11.75 Upper QD1 ILE 219 - QB LYS+ 250 11.75 Upper QD1 ILE 219 - QG LYS+ 250 11.75 Upper QG GLU- 220 - HA GLU- 225 9.50 Upper QG GLU- 220 - HN VAL 226 12.25 Upper QG GLU- 220 - QQG VAL 226 12.25 Upper HG3 GLU- 220 - QG2 VAL 226 12.25 Upper QG GLU- 220 - HN ALA 227 5.25 Upper QG GLU- 220 - HN THR 248 20.50 Upper QG GLU- 220 - HB THR 248 20.50 Upper QG GLU- 220 - QG2 THR 248 20.50 Upper HN VAL 221 - QQG VAL 226 6.25 Upper QQG VAL 221 - HN MET 237 18.50 Upper QQG VAL 221 - HA MET 237 18.50 Upper QQG VAL 221 - QB MET 237 18.50 Upper QG2 VAL 221 - HB2 MET 237 18.50 Upper QG2 VAL 221 - HB3 MET 237 18.50 Upper QQG VAL 221 - QG MET 237 18.50 Upper QG2 VAL 221 - HG2 MET 237 18.50 Upper QG2 VAL 221 - HG3 MET 237 18.50 Upper QQG VAL 221 - HN MET 238 14.75 Upper QQG VAL 221 - HA MET 238 14.75 Upper QQG VAL 221 - QB MET 238 14.75 Upper QG2 VAL 221 - HB2 MET 238 14.75 Upper QG2 VAL 221 - HB3 MET 238 14.75 Upper QQG VAL 221 - QG MET 238 14.75 Upper QQG VAL 221 - QB ASN 241 5.50 Upper QG2 VAL 221 - HB2 ASN 241 5.50 Upper QG2 VAL 221 - HB3 ASN 241 5.50 Upper QQG VAL 221 - QD2 ASN 241 5.50 Upper QB ASN 222 - QE MET 237 9.50 Upper QD2 ASN 222 - QB ASN 241 3.00 Upper QD2 ASN 222 - HN ILE 246 15.25 Upper QD2 ASN 222 - QD1 ILE 246 15.25 Upper QG2 ILE 224 - QG MET 237 10.00 Upper QG1 ILE 224 - QB MET 237 10.00 Upper QG1 ILE 224 - QE MET 237 10.00 Upper QD1 ILE 224 - QG MET 238 7.50 Upper QG GLU- 225 - QE MET 237 7.25 Upper HA VAL 226 - QQG VAL 234 2.00 Upper HB VAL 226 - QQG VAL 234 2.00 Upper QQG VAL 226 - HB THR 230 10.50 Upper QQG VAL 226 - HN LEU 231 0.50 Upper QQG VAL 226 - QQG VAL 234 2.00 Upper QQG VAL 226 - QE MET 238 1.50 Upper HN LYS+ 229 - QQG VAL 234 14.25 Upper QB LYS+ 229 - HN GLN 233 19.50 Upper QB LYS+ 229 - QB GLN 233 19.50 Upper QB LYS+ 229 - HN VAL 234 14.25 Upper QD LYS+ 229 - HA GLN 233 19.50 Upper QD LYS+ 229 - QB GLN 233 19.50 Upper HD2 LYS+ 229 - HB3 GLN 233 19.50 Upper HD3 LYS+ 229 - HB3 GLN 233 19.50 Upper QD LYS+ 229 - QQG VAL 234 14.25 Upper HD2 LYS+ 229 - QG2 VAL 234 14.25 Upper HD3 LYS+ 229 - QG2 VAL 234 14.25 Upper QD LYS+ 229 - QE MET 237 1.00 Upper HA VAL 234 - QG MET 238 14.75 Upper QQG VAL 234 - QG MET 238 14.75 Upper QG1 VAL 234 - HG2 MET 238 14.75 Upper QG1 VAL 234 - HG3 MET 238 14.75 Upper HA THR 235 - QQG VAL 239 10.75 Upper QB MET 237 - QQD LEU 245 8.75 Upper HB2 MET 237 - QD2 LEU 245 8.75 Upper HB3 MET 237 - QD2 LEU 245 8.75 Upper HA MET 238 - QQD LEU 245 11.00 Upper QB MET 238 - HG LEU 245 11.00 Upper QB MET 238 - QQD LEU 245 11.00 Upper QG MET 238 - QQD LEU 245 11.00 Upper HG2 MET 238 - QD2 LEU 245 11.00 Upper HG3 MET 238 - QD2 LEU 245 11.00 Upper QE MET 238 - QQD LEU 245 11.00 Upper HN ASN 241 - QQD LEU 245 9.25 Upper QB ASN 241 - HA LEU 245 9.25 Upper QB ASN 241 - QQD LEU 245 9.25 Upper HB2 ASN 241 - QD2 LEU 245 9.25 Upper HB3 ASN 241 - QD2 LEU 245 9.25 Upper QB ASN 241 - HN ILE 246 4.75 - cpar6: write upl par6.upl Distance constraint file "par6.upl" written, 1549 upper limits, 1549 assignments. - cpar6: read aco par6.aco Angle constraint file "par6.aco" read, 148 constraints for 148 angles. - cpar6: distance stat Residue intra short med long Total 327 480 278 464 - cpar6: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 35 s, f = 8.59338. Structure annealed in 35 s, f = 6.05196. Structure annealed in 35 s, f = 32.0849. Structure annealed in 35 s, f = 13.0744. Structure annealed in 35 s, f = 6.19198. Structure annealed in 35 s, f = 32.9228. Structure annealed in 35 s, f = 7.46404. Structure annealed in 35 s, f = 6.39465. Structure annealed in 35 s, f = 6.30534. Structure annealed in 36 s, f = 13.0593. Structure annealed in 35 s, f = 9.93815. Structure annealed in 35 s, f = 5.79100. Structure annealed in 35 s, f = 5.34391. Structure annealed in 35 s, f = 5.39041. Structure annealed in 35 s, f = 16.3846. Structure annealed in 35 s, f = 5.05361. Structure annealed in 35 s, f = 5.14889. Structure annealed in 35 s, f = 37.7888. Structure annealed in 35 s, f = 4.29364. Structure annealed in 35 s, f = 21.0845. Structure annealed in 35 s, f = 4.31306. Structure annealed in 36 s, f = 156.887. Structure annealed in 35 s, f = 5.65505. Structure annealed in 36 s, f = 117.768. Structure annealed in 35 s, f = 6.49802. Structure annealed in 35 s, f = 27.5192. Structure annealed in 35 s, f = 24.8439. Structure annealed in 35 s, f = 8.32785. Structure annealed in 35 s, f = 7.84301. Structure annealed in 35 s, f = 42.2766. Structure annealed in 35 s, f = 8.78444. Structure annealed in 35 s, f = 5.10178. Structure annealed in 35 s, f = 8.56560. Structure annealed in 35 s, f = 7.45002. Structure annealed in 35 s, f = 7.86990. Structure annealed in 35 s, f = 4.92680. Structure annealed in 35 s, f = 18.7831. Structure annealed in 35 s, f = 14.7870. Structure annealed in 35 s, f = 26.4813. Structure annealed in 35 s, f = 6.27064. Structure annealed in 35 s, f = 18.8980. Structure annealed in 35 s, f = 19.8263. Structure annealed in 35 s, f = 11.8973. Structure annealed in 35 s, f = 6.35329. Structure annealed in 35 s, f = 5.43388. Structure annealed in 35 s, f = 5.85349. Structure annealed in 35 s, f = 7.33377. Structure annealed in 35 s, f = 10.7537. Structure annealed in 35 s, f = 6.08755. Structure annealed in 35 s, f = 5.86578. Structure annealed in 35 s, f = 14.0078. Structure annealed in 35 s, f = 15.7546. Structure annealed in 35 s, f = 18.1855. Structure annealed in 35 s, f = 7.46969. Structure annealed in 35 s, f = 17.6461. Structure annealed in 35 s, f = 8.68205. Structure annealed in 35 s, f = 4.98251. Structure annealed in 35 s, f = 8.90415. Structure annealed in 35 s, f = 7.63738. Structure annealed in 35 s, f = 22.1966. Structure annealed in 35 s, f = 35.3213. Structure annealed in 35 s, f = 23.5944. Structure annealed in 35 s, f = 5.21488. Structure annealed in 35 s, f = 10.2341. Structure annealed in 35 s, f = 4.74751. Structure annealed in 35 s, f = 6.22584. Structure annealed in 35 s, f = 4.79167. Structure annealed in 34 s, f = 7.69746. Structure annealed in 35 s, f = 6.74960. Structure annealed in 35 s, f = 9.61420. Structure annealed in 35 s, f = 52.5080. Structure annealed in 35 s, f = 11.9756. Structure annealed in 35 s, f = 24.7338. Structure annealed in 35 s, f = 5.53421. Structure annealed in 35 s, f = 14.6665. Structure annealed in 35 s, f = 6.68107. Structure annealed in 35 s, f = 7.97278. Structure annealed in 35 s, f = 5.93523. Structure annealed in 35 s, f = 4.23088. Structure annealed in 35 s, f = 5.93019. Structure annealed in 35 s, f = 8.44713. Structure annealed in 35 s, f = 26.5085. Structure annealed in 35 s, f = 8.79537. Structure annealed in 35 s, f = 7.37849. Structure annealed in 35 s, f = 19.0680. Structure annealed in 35 s, f = 8.05278. Structure annealed in 35 s, f = 4.61263. Structure annealed in 36 s, f = 124.913. Structure annealed in 35 s, f = 12.3307. Structure annealed in 35 s, f = 59.8304. Structure annealed in 35 s, f = 25.4725. Structure annealed in 35 s, f = 20.5825. Structure annealed in 35 s, f = 35.6723. Structure annealed in 35 s, f = 5.65902. Structure annealed in 35 s, f = 6.07567. Structure annealed in 35 s, f = 5.46677. Structure annealed in 29 s, f = 4.04119. Structure annealed in 35 s, f = 5.72077. Structure annealed in 28 s, f = 7.53653. Structure annealed in 35 s, f = 6.35580. 100 structures finished in 456 s (4 s/structure). - cpar6: overview structures=20 range=158..178,195..251 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.04 47 13.3 0.55 0 6.2 0.14 4 86.8 5.60 2 4.23 46 12.2 0.68 3 6.7 0.34 1 85.7 10.50 3 4.29 50 13.6 0.69 1 6.3 0.21 1 84.4 5.52 4 4.31 49 13.2 0.77 0 6.2 0.13 1 97.3 6.10 5 4.61 56 14.6 0.75 0 7.0 0.19 1 79.3 5.47 6 4.75 53 14.2 0.54 0 6.9 0.16 2 107.9 7.25 7 4.79 50 14.6 0.55 1 7.3 0.30 1 91.8 5.34 8 4.93 50 13.7 0.66 1 7.1 0.20 3 106.3 7.36 9 4.98 55 14.7 0.55 0 6.8 0.20 0 93.3 4.99 10 5.05 49 13.9 0.56 0 7.5 0.17 5 115.6 7.80 11 5.10 56 15.6 0.54 1 7.6 0.25 1 117.8 7.53 12 5.15 60 15.6 0.55 1 6.9 0.21 8 136.6 7.91 13 5.21 55 15.2 0.77 1 8.1 0.36 2 99.0 5.49 14 5.34 60 15.9 0.65 0 7.7 0.18 2 111.2 6.97 15 5.39 46 13.8 0.77 0 8.0 0.18 4 112.6 8.69 16 5.43 56 15.8 0.70 0 7.7 0.20 7 121.8 6.56 17 5.47 55 15.5 0.69 2 9.2 0.29 2 95.5 7.39 18 5.53 49 14.6 0.69 5 8.7 0.33 0 96.8 4.52 19 5.66 61 16.6 0.67 1 8.3 0.21 3 125.4 6.85 20 5.66 56 15.0 0.75 1 8.1 0.21 0 111.1 4.70 Ave 5.00 53 14.6 0.65 1 7.4 0.22 2 103.8 6.63 +/- 0.48 5 1.1 0.08 1 0.8 0.06 2 14.9 1.46 Min 4.04 46 12.2 0.54 0 6.2 0.13 0 79.3 4.52 Max 5.66 61 16.6 0.77 5 9.2 0.36 8 136.6 10.50 Overview file "par6.ovw" written. DG coordinate file "par6.cor" written, 20 conformers. - cpar6: structures select 1..20 20 structures selected. - cpar6: structure violate structures=10 delete=100 Constraints violated in 10 or more structures: Cutoffs: Upper distance limits : 0.30 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HB THR 180 - HN SER 181 3.45 20 0.45 0.64 +++++++++++++*++++++ Upper QG2 THR 209 - QG2 ILE 219 5.54 15 0.43 0.66 + ++++*+++ +++ ++ + Upper HA ILE 136 - HN SER 137 2.71 11 0.40 0.77 ++++ + *+++++ Upper HA VAL 214 - HN ASN 215 2.99 20 0.53 0.62 +*++++++++++++++++++ Upper HB3 LEU 189 - HN GLU- 190 3.92 12 0.22 0.38 +++*+ +++ +++ + 5 violated distance constraints, 5 deleted. 0 violated angle constraints, 0 deleted. - cpar6: write upl par6_viol.upl Distance constraint file "par6_viol.upl" written, 1544 upper limits, 1544 assignments. - cpar6: write aco par6_viol.aco Angle constraint file "par6_viol.aco" written, 148 constraints for 148 angles. - cpar6: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 1959738014). Structure annealed in 24 s, f = 0.778806. Structure annealed in 24 s, f = 0.248692. Structure annealed in 24 s, f = 0.483763. Structure annealed in 25 s, f = 0.371794. Structure annealed in 25 s, f = 0.335562. Structure annealed in 24 s, f = 0.274220. Structure annealed in 24 s, f = 0.534696. Structure annealed in 25 s, f = 0.106704. Structure annealed in 24 s, f = 0.289994. Structure annealed in 25 s, f = 0.443521. Structure annealed in 25 s, f = 0.721205. Structure annealed in 24 s, f = 0.468769. Structure annealed in 24 s, f = 0.393246. Structure annealed in 24 s, f = 0.635712. Structure annealed in 24 s, f = 0.547105. Structure annealed in 24 s, f = 0.423147. Structure annealed in 24 s, f = 0.515991. Structure annealed in 24 s, f = 0.162176. Structure annealed in 25 s, f = 0.524650. Structure annealed in 25 s, f = 0.463536. Structure annealed in 24 s, f = 0.423236. Structure annealed in 24 s, f = 0.294214. Structure annealed in 24 s, f = 0.490343. Structure annealed in 24 s, f = 0.282469. Structure annealed in 25 s, f = 0.319241. Structure annealed in 24 s, f = 0.280639. Structure annealed in 24 s, f = 0.454583. Structure annealed in 24 s, f = 1.41130. Structure annealed in 24 s, f = 0.639819. Structure annealed in 24 s, f = 0.262057. Structure annealed in 25 s, f = 0.442522. Structure annealed in 24 s, f = 0.176041. Structure annealed in 24 s, f = 0.292871. Structure annealed in 24 s, f = 0.489589. Structure annealed in 24 s, f = 0.441927. Structure annealed in 24 s, f = 0.139188. Structure annealed in 25 s, f = 0.583971. Structure annealed in 24 s, f = 0.470203. Structure annealed in 25 s, f = 8.050415E-02. Structure annealed in 24 s, f = 0.294391. Structure annealed in 25 s, f = 0.307788. Structure annealed in 24 s, f = 0.267459. Structure annealed in 24 s, f = 0.287963. Structure annealed in 24 s, f = 0.692292. Structure annealed in 25 s, f = 0.276270. Structure annealed in 24 s, f = 0.409166. Structure annealed in 25 s, f = 0.531264. Structure annealed in 25 s, f = 0.742845. Structure annealed in 25 s, f = 0.515251. Structure annealed in 24 s, f = 0.481531. Structure annealed in 24 s, f = 0.152796. Structure annealed in 25 s, f = 0.558450. Structure annealed in 24 s, f = 0.750054. Structure annealed in 24 s, f = 0.513547. Structure annealed in 24 s, f = 0.849152. Structure annealed in 25 s, f = 0.395318. Structure annealed in 25 s, f = 0.156657. Structure annealed in 24 s, f = 0.558763. Structure annealed in 24 s, f = 0.477387. Structure annealed in 24 s, f = 0.450255. Structure annealed in 25 s, f = 0.463773. Structure annealed in 25 s, f = 0.529122. Structure annealed in 24 s, f = 0.386298. Structure annealed in 25 s, f = 0.587455. Structure annealed in 24 s, f = 0.167755. Structure annealed in 24 s, f = 0.526114. Structure annealed in 24 s, f = 0.538864. Structure annealed in 24 s, f = 0.302845. Structure annealed in 24 s, f = 0.853415. Structure annealed in 24 s, f = 0.591747. Structure annealed in 24 s, f = 0.511613. Structure annealed in 25 s, f = 0.524385. Structure annealed in 24 s, f = 0.948556. Structure annealed in 24 s, f = 0.977003. Structure annealed in 24 s, f = 0.352098. Structure annealed in 24 s, f = 0.287572. Structure annealed in 24 s, f = 0.373313. Structure annealed in 25 s, f = 0.208321. Structure annealed in 25 s, f = 0.321464. Structure annealed in 25 s, f = 0.350727. Structure annealed in 24 s, f = 0.502390. Structure annealed in 24 s, f = 0.414992. Structure annealed in 24 s, f = 0.261282. Structure annealed in 24 s, f = 0.916965. Structure annealed in 25 s, f = 0.218623. Structure annealed in 24 s, f = 0.192098. Structure annealed in 24 s, f = 0.401003. Structure annealed in 25 s, f = 0.975147. Structure annealed in 24 s, f = 0.946596. Structure annealed in 24 s, f = 0.851802. Structure annealed in 24 s, f = 0.198790. Structure annealed in 24 s, f = 0.197761. Structure annealed in 24 s, f = 0.885604. Structure annealed in 24 s, f = 0.313676. Structure annealed in 25 s, f = 0.270065. Structure annealed in 25 s, f = 0.295651. Structure annealed in 24 s, f = 0.182889. Structure annealed in 21 s, f = 0.500181. Structure annealed in 21 s, f = 295.909. Structure annealed in 24 s, f = 0.443354. 100 structures finished in 318 s (3 s/structure). - cpar6: overview file=par6_viol structures=20 range=158..178,195..251 full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.15E+05 63012071.4108.27 0 0.5 0.09 111 6909.0163.71 2 2.97E+05 62610333.6 62.17 0 0.4 0.10 114 7552.2166.90 3 4.62E+05 63112486.7 79.21 0 0.8 0.09 116 7442.6165.54 4 5.75E+05 61913444.1 95.39 0 0.4 0.08 113 7177.6167.51 5 4.96E+05 64211715.8 99.87 0 0.8 0.09 123 8546.7166.98 6 3.13E+05 61510251.3 56.82 0 0.8 0.09 115 7564.1165.23 7 3.58E+05 62110348.2 79.66 0 0.8 0.14 119 7958.8167.04 8 6.20E+05 63113230.5101.99 0 0.6 0.10 110 6087.4161.56 9 7.77E+05 60613944.0126.38 0 0.6 0.11 113 7460.8167.40 10 4.85E+05 62412246.1 89.58 0 0.5 0.08 110 7934.2165.13 11 7.53E+05 62415422.2 99.02 0 1.1 0.14 121 8302.7166.87 12 5.97E+05 63413203.7101.94 0 0.7 0.08 114 7072.0168.88 13 2.16E+05 635 8662.4 58.03 0 0.6 0.10 115 7124.8166.57 14 7.05E+05 63114196.9114.91 0 0.8 0.11 109 6481.5166.05 15 9.20E+05 65116024.8128.73 0 0.8 0.11 115 7581.5159.65 16 4.22E+05 64111952.4 74.49 0 0.5 0.09 109 6519.9168.34 17 7.39E+05 63414897.8111.06 0 0.9 0.11 116 7459.3158.36 18 6.31E+05 64113935.8 95.11 0 1.0 0.08 105 6882.4165.54 19 5.28E+05 62912401.3 99.08 0 1.1 0.15 116 7609.2166.57 20 6.25E+05 64513941.9100.21 0 0.6 0.10 114 6860.8166.57 Ave 5.52E+05 63112735.5 94.10 0 0.7 0.10 114 7326.4165.52 +/- 1.75E+05 10 1829.1 19.94 0 0.2 0.02 4 597.0 2.68 Min 2.16E+05 606 8662.4 56.82 0 0.4 0.08 105 6087.4158.36 Max 9.20E+05 65116024.8128.73 0 1.1 0.15 123 8546.7168.88 Overview file "par6_viol.ovw" written. - cpar6: ramachandran file=rama_viol nobackground label Struct fav add gen dis ------ --- --- --- --- 1 44 44 10 11 (ARG+ 159, LEU 164, LYS+ 165, HIS+ 166, THR 180, VAL 201, ALA 206, ASP- 216, LYS+ 229, THR 230, 2 35 44 21 9 (VAL 145, ALA 147, ASP- 169, GLU- 190, ALA 206, ASN 222, ILE 224, VAL 249, ALA 252) 3 34 54 11 10 (LYS+ 132, ALA 133, GLN 144, ARG+ 177, THR 185, SER 198, ALA 206, GLN 233, ILE 247, GLN 254) 4 35 52 11 11 (LYS+ 132, ASP- 141, SER 146, ILE 149, ASP- 150, ARG+ 159, LEU 164, TYR 175, ALA 206, LEU 212,. 5 36 55 10 8 (LYS+ 130, LEU 172, SER 187, SER 208, ASN 215, LEU 231, VAL 234, ILE 246) 6 33 61 5 10 (ILE 153, ARG+ 160, SER 181, ALA 206, GLU- 207, GLU- 217, ASP- 232, GLN 233, ALA 240, SER 243) 7 36 46 18 9 (ALA 133, LEU 172, ASP- 178, GLN 192, ILE 197, ASN 215, GLU- 220, SER 242, THR 248) 8 42 46 13 8 (HIS+ 140, ALA 147, ILE 148, SER 168, ASP- 178, SER 208, ASN 215, ASP- 216) 9 43 40 17 9 (GLN 144, ILE 149, ARG+ 159, LYS+ 165, SER 168, LEU 200, ASN 241, SER 243, VAL 249) 10 37 45 14 13 (ARG+ 162, LYS+ 165, HIS+ 166, ARG+ 177, ALA 206, THR 209, VAL 218, VAL 226, VAL 234, THR 235,. 11 30 56 9 14 (ALA 133, VAL 145, SER 146, SER 168, LEU 172, ARG+ 177, ALA 186, GLN 192, GLU- 217, ASP- 232,.. 12 37 57 8 7 (ASP- 141, PHE 174, LEU 200, ASN 215, ILE 224, THR 248, ALA 252) 13 36 51 17 5 (ALA 133, LYS+ 165, GLU- 190, VAL 239, GLN 254) 14 46 42 14 7 (ILE 149, ASP- 150, LEU 163, THR 209, ASN 215, MET 238, VAL 239) 15 35 49 12 13 (SER 129, THR 131, ILE 138, ARG+ 159, LEU 164, ARG+ 177, ALA 186, SER 187, LEU 205, GLU- 217,.. 16 48 46 12 3 (ALA 186, LYS+ 229, GLN 233) 17 45 46 12 6 (VAL 161, ALA 206, GLN 233, VAL 234, SER 243, LEU 245) 18 36 52 10 11 (GLN 144, SER 146, SER 168, LEU 172, SER 181, GLU- 190, THR 230, LEU 245, ILE 246, THR 248,...) 19 38 50 10 11 (SER 129, LYS+ 132, GLN 144, ALA 147, ARG+ 160, SER 198, THR 209, ASP- 216, MET 237, ILE 247,.. 20 39 52 12 6 (SER 146, ARG+ 183, SER 198, ALA 213, ASN 215, ALA 252) all 35% 45% 11% 8% Postscript file "rama_viol.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 03-Dec-2003 14:48:27