09-Jan-2005 22:29:43 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> - bc019267: 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. - bc019267: read seq ./bc019267.seq Sequence file "./bc019267.seq" read, 67 residues. - bc019267: peakcheck peaks=c13no_weed,n15no_weed,c13noar_weed prot=bc019267 ------------------------------------------------------------ Peak list : c13no_weed Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no_weed Peak list "c13no_weed.peaks" read, 1786 peaks, 1079 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.987 0.067 11 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 768 2 -0.067 HG3 PRO 46 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 8 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_weed Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no_weed Peak list "n15no_weed.peaks" read, 1008 peaks, 548 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar_weed Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar_weed Peak list "c13noar_weed.peaks" read, 227 peaks, 97 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 98 1 -0.072 HG3 PRO 46 1 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 661 chemical shifts. - bc019267: read peaks ./c13no_weed.peaks assigned integrated Peak list "./c13no_weed.peaks" read, 1079 peaks, 1079 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1079 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.987 0.067 11 1 shift with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 358 of 1079 peaks, 358 of 1079 assignments selected. Calibration function: 2.42E+06 * 1/d**6 303 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 529 of 1079 peaks, 529 of 1079 assignments selected. 529 of 1079 peaks, 529 of 1079 assignments selected. Calibration function: 4.20E+05 * 1/d**4 403 upper limits added, 37 at lower, 49 at upper limit, average 4.20 A. Calibration class: methyl 192 of 1079 peaks, 192 of 1079 assignments selected. Calibration function: 1.40E+05 * 1/d**4 171 upper limits added, 2 at lower, 13 at upper limit, average 4.99 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 877 upper limits, 877 assignments. - bc019267: distance delete 877 distance constraints deleted. - bc019267: read peaks ./n15no_weed.peaks assigned integrated Peak list "./n15no_weed.peaks" read, 548 peaks, 548 assignments. - bc019267: peaks set volume=abs(volume) Volume of 548 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 403 of 548 peaks, 403 of 548 assignments selected. Calibration function: 4.91E+06 * 1/d**6 332 upper limits added, 0 at lower, 0 at upper limit, average 3.41 A. Calibration class: side-chain 104 of 548 peaks, 104 of 548 assignments selected. 104 of 548 peaks, 104 of 548 assignments selected. Calibration function: 8.53E+05 * 1/d**4 99 upper limits added, 3 at lower, 17 at upper limit, average 4.83 A. Calibration class: methyl 41 of 548 peaks, 41 of 548 assignments selected. Calibration function: 2.84E+05 * 1/d**4 41 upper limits added, 0 at lower, 5 at upper limit, average 5.45 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 472 upper limits, 472 assignments. - bc019267: distance delete 472 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar_weed.peaks assigned integrated Peak list "./c13noar_weed.peaks" read, 97 peaks, 97 assignments. - bc019267: peaks set volume=abs(volume) Volume of 97 peaks set. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 97 peaks, 0 of 97 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 87 of 97 peaks, 87 of 97 assignments selected. 87 of 97 peaks, 87 of 97 assignments selected. Calibration function: 8.68E+05 * 1/d**4 74 upper limits added, 0 at lower, 45 at upper limit, average 7.23 A. Calibration class: methyl 10 of 97 peaks, 10 of 97 assignments selected. Calibration function: 2.89E+05 * 1/d**4 10 upper limits added, 0 at lower, 7 at upper limit, average 8.27 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 84 upper limits, 84 assignments. - bc019267: distance delete 84 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 877 upper limits, 877 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 472 upper limits, 472 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 84 upper limits, 84 assignments. - bc019267: distance modify Number of modified constraints: 773 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 15.75 Upper HB2 LEU 45 - HA1 GLY 49 15.75 Upper HA SER 63 - HN LYS+ 67 3.75 Upper HB3 LEU 45 - HA1 GLY 49 15.75 Upper HA LYS+ 73 - HN LYS+ 77 6.50 Upper HG LEU 45 - HA LEU 50 11.75 Upper HB3 TYR 87 - HB3 TYR 101 10.50 Upper HB2 TYR 87 - HB3 TYR 101 10.50 Upper HG LEU 45 - HG LEU 50 11.75 Upper HG12 ILE 61 - HD22 ASN 65 14.50 Upper HG12 ILE 61 - HD21 ASN 65 14.50 Upper HG13 ILE 61 - HD21 ASN 65 14.50 Upper HG LEU 54 - HA LEU 82 9.00 Upper HB2 ASP- 36 - HB2 LEU 79 5.00 Upper HB3 ASP- 36 - HB2 LEU 79 5.00 Upper HG3 PRO 46 - HB2 TYR 59 14.00 Upper HB2 ARG+ 52 - HB2 TYR 59 18.75 Upper HB2 ARG+ 52 - HB3 TYR 59 18.75 Upper HG3 PRO 46 - HB3 TYR 59 14.00 Upper HB3 PRO 46 - HB3 TYR 59 14.00 Upper HB3 PRO 46 - HB2 TYR 59 14.00 Upper HB2 TYR 87 - HN VAL 102 7.00 Upper HB2 ARG+ 52 - QD TYR 59 18.75 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper HG2 ARG+ 52 - QE TYR 59 18.75 Upper HG3 ARG+ 52 - QE TYR 59 18.75 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 5.00 Upper HA2 GLY 49 - QE TYR 59 5.00 Upper HA2 GLY 49 - QD TYR 59 5.00 Upper HA1 GLY 49 - QD TYR 59 5.00 Upper HB3 ARG+ 52 - QE TYR 59 18.75 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 ARG+ 52 - QE TYR 59 18.75 Upper HG LEU 54 - HA LEU 79 4.00 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - HZ PHE 70 5.00 Upper HB2 CYS 53 - QE PHE 60 10.25 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB3 CYS 53 - QE PHE 60 10.25 Upper HB2 CYS 53 - QD PHE 70 5.00 Upper HB3 CYS 53 - QD PHE 70 5.00 Upper QD2 LEU 54 - HB3 LEU 82 9.00 Upper HG LEU 45 - QD2 LEU 50 11.75 Upper HG LEU 45 - QD1 LEU 50 11.75 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 54 - HB2 LEU 82 9.00 Upper QD2 LEU 54 - HD2 ARG+ 78 6.00 Upper QD2 LEU 54 - HD3 ARG+ 78 6.00 Upper QD2 LEU 45 - HA2 GLY 49 15.75 Upper QD2 LEU 45 - HA1 GLY 49 15.75 Upper QD2 LEU 45 - QE TYR 59 12.50 Upper QD2 LEU 45 - QD TYR 59 12.50 Upper QD1 ILE 61 - HD22 ASN 65 14.50 Upper QD1 ILE 61 - HD21 ASN 65 14.50 Upper HB2 CYS 53 - QD1 LEU 66 11.00 Upper HB3 CYS 53 - QD1 LEU 66 11.00 Upper HB3 SER 72 - HN LYS+ 76 8.50 Upper HN SER 72 - HN LYS+ 76 8.50 Upper HB2 SER 72 - HN LYS+ 76 8.50 Upper HN ARG+ 52 - HA TYR 59 18.75 Upper HN CYS 53 - HN ARG+ 58 7.00 Upper HB2 LEU 45 - HN GLY 49 15.75 Upper QD TYR 87 - HN VAL 102 7.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 10.50 Upper HG LEU 54 - HN LEU 82 9.00 Upper HG LEU 45 - HN LEU 50 11.75 Upper HB3 CYS 53 - HN ARG+ 58 7.00 Upper HN ARG+ 52 - QD TYR 59 18.75 Upper HN CYS 53 - QE PHE 60 10.25 Upper HN CYS 53 - HG LEU 66 11.00 Upper HN CYS 53 - QD PHE 60 10.25 Upper HN GLY 49 - QE TYR 59 5.00 Upper HG13 ILE 61 - HD22 ASN 65 14.50 Upper HB3 TYR 87 - HN VAL 102 7.00 Upper HB3 ARG+ 52 - QD TYR 59 18.75 Upper HB3 LEU 45 - QD TYR 59 12.50 Upper HB2 LEU 45 - QD TYR 59 12.50 Upper QD PHE 60 - HB3 ASN 65 11.00 Upper QD PHE 60 - HB2 ASN 65 11.00 Upper QD PHE 60 - HB3 LEU 66 11.00 Upper QD PHE 60 - HB2 LEU 66 11.00 Upper QD PHE 60 - HN ASN 65 11.00 Upper HA CYS 53 - QD PHE 70 5.00 Upper HG LEU 66 - QD PHE 70 12.00 Upper QE PHE 60 - HN LEU 66 11.00 Upper QE PHE 60 - HG LEU 66 11.00 Upper HG LEU 66 - QE PHE 70 12.00 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB3 CYS 53 - HZ PHE 70 5.00 Upper HB2 CYS 53 - HZ PHE 60 10.25 Upper HD3 ARG+ 52 - QE TYR 59 18.75 Upper HB2 ARG+ 52 - QE TYR 59 18.75 Upper HB3 CYS 53 - HZ PHE 60 10.25 Upper QD1 LEU 45 - QD TYR 59 12.50 Upper QD1 LEU 45 - QE TYR 59 12.50 Upper QE TYR 87 - QB ALA 92 4.25 Upper HN ASP- 36 - QB LEU 79 5.00 Upper QB ASP- 36 - QB LEU 79 5.00 Upper HB2 ASP- 36 - HB3 LEU 79 5.00 Upper HB3 ASP- 36 - HB3 LEU 79 5.00 Upper QB PRO 37 - QG PRO 43 3.00 Upper QB PRO 37 - QD PRO 43 3.00 Upper QG PRO 37 - HN PHE 41 2.25 Upper QG PRO 37 - QG PRO 43 3.00 Upper QG PRO 37 - QD PRO 43 3.00 Upper HA GLU- 40 - QG LYS+ 80 1.00 Upper HA GLU- 40 - QD LYS+ 80 1.00 Upper QB PHE 41 - HN LEU 50 5.00 Upper QB PHE 41 - QQD LEU 50 5.00 Upper HB2 PHE 41 - QD1 LEU 50 5.00 Upper HB2 PHE 41 - QD2 LEU 50 5.00 Upper HA LEU 45 - QB TYR 59 12.50 Upper QB LEU 45 - QA GLY 49 15.75 Upper HB2 LEU 45 - HA2 GLY 49 15.75 Upper HB3 LEU 45 - HA2 GLY 49 15.75 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper HG LEU 45 - QQD LEU 50 11.75 Upper QQD LEU 45 - HN GLY 49 15.75 Upper QQD LEU 45 - QA GLY 49 15.75 Upper QD1 LEU 45 - HA1 GLY 49 15.75 Upper QD1 LEU 45 - HA2 GLY 49 15.75 Upper QQD LEU 45 - QE TYR 59 12.50 Upper QB PRO 46 - QB TYR 59 14.00 Upper HB2 PRO 46 - HB2 TYR 59 14.00 Upper HB2 PRO 46 - HB3 TYR 59 14.00 Upper QG PRO 46 - QB TYR 59 14.00 Upper HG2 PRO 46 - HB2 TYR 59 14.00 Upper HG2 PRO 46 - HB3 TYR 59 14.00 Upper QG PRO 46 - QD TYR 59 14.00 Upper QA GLY 49 - QD TYR 59 5.00 Upper HN HIS 51 - QB PHE 60 4.25 Upper QB HIS 51 - QB LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper QB HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - QQD LEU 66 11.00 Upper QB ARG+ 52 - QB TYR 59 18.75 Upper HB3 ARG+ 52 - HB2 TYR 59 18.75 Upper HB3 ARG+ 52 - HB3 TYR 59 18.75 Upper QB ARG+ 52 - QD TYR 59 18.75 Upper QD ARG+ 52 - QE TYR 59 18.75 Upper HN CYS 53 - QQD LEU 66 11.00 Upper HA CYS 53 - QQD LEU 66 11.00 Upper QB CYS 53 - HN ALA 57 6.00 Upper QB CYS 53 - QE PHE 60 10.25 Upper QB CYS 53 - HG LEU 66 11.00 Upper QB CYS 53 - QQD LEU 66 11.00 Upper HB2 CYS 53 - QD2 LEU 66 11.00 Upper HB3 CYS 53 - QD2 LEU 66 11.00 Upper QB CYS 53 - QE PHE 70 5.00 Upper QQD LEU 54 - QG ARG+ 78 6.00 Upper QQD LEU 54 - QD ARG+ 78 6.00 Upper QD1 LEU 54 - HD2 ARG+ 78 6.00 Upper QD1 LEU 54 - HD3 ARG+ 78 6.00 Upper QQD LEU 54 - HA LEU 79 4.00 Upper QQD LEU 54 - HN LEU 82 9.00 Upper QQD LEU 54 - HA LEU 82 9.00 Upper QQD LEU 54 - QB LEU 82 9.00 Upper QD1 LEU 54 - HB2 LEU 82 9.00 Upper QD1 LEU 54 - HB3 LEU 82 9.00 Upper QQD LEU 54 - QQD LEU 82 9.00 Upper QB PHE 60 - HN LEU 66 11.00 Upper QB PHE 60 - QQD LEU 66 11.00 Upper QD PHE 60 - QQD LEU 66 11.00 Upper QE PHE 60 - QQD LEU 66 11.00 Upper HZ PHE 60 - QB HIS 69 2.50 Upper HN ILE 61 - QB ASN 65 14.50 Upper QG2 ILE 61 - QD2 ASN 65 14.50 Upper QG1 ILE 61 - QD2 ASN 65 14.50 Upper QD1 ILE 61 - QD2 ASN 65 14.50 Upper QB LEU 66 - HZ PHE 70 12.00 Upper QQD LEU 66 - QD PHE 70 12.00 Upper QQD LEU 66 - QE PHE 70 12.00 Upper QQD LEU 66 - HZ PHE 70 12.00 Upper QB PHE 70 - QB HIS 75 0.00 Upper QB SER 72 - HN LYS+ 76 8.50 Upper HN LYS+ 73 - QB LYS+ 77 6.50 Upper QG LYS+ 73 - HN LYS+ 77 6.50 Upper QE LYS+ 73 - QG LYS+ 77 6.50 Upper QB GLN 81 - HA GLN 89 3.50 Upper QG GLN 81 - QD TYR 87 0.00 Upper QG GLN 81 - HN GLN 89 3.50 Upper QG GLN 81 - HA GLN 89 3.50 Upper QG GLN 81 - QB GLN 89 3.50 Upper QG GLN 81 - HN GLU- 90 2.00 Upper HA TYR 87 - QB GLU- 91 5.00 Upper QB TYR 87 - QB GLU- 91 5.00 Upper QB TYR 87 - QB ALA 92 4.25 Upper QB TYR 87 - HN TYR 101 10.50 Upper QB TYR 87 - HA TYR 101 10.50 Upper QB TYR 87 - QB TYR 101 10.50 Upper HB2 TYR 87 - HB2 TYR 101 10.50 Upper HB3 TYR 87 - HB2 TYR 101 10.50 Upper QD TYR 87 - QB GLU- 91 5.00 Upper QD TYR 87 - QB TYR 101 10.50 Upper QE TYR 87 - QB GLU- 91 5.00 Upper QE TYR 87 - QB TYR 101 10.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 773 upper limits, 773 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 63 constraints for 63 angles. - bc019267: distance stat Residue intra short med long Total 227 214 182 150 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 14 s, f = 16.5928. Structure annealed in 14 s, f = 17.0209. Structure annealed in 14 s, f = 29.4481. Structure annealed in 14 s, f = 16.4244. Structure annealed in 14 s, f = 24.5290. Structure annealed in 14 s, f = 17.4396. Structure annealed in 14 s, f = 15.5807. Structure annealed in 14 s, f = 32.7923. Structure annealed in 14 s, f = 19.0181. Structure annealed in 14 s, f = 22.0107. Structure annealed in 14 s, f = 20.9170. Structure annealed in 14 s, f = 22.5185. Structure annealed in 14 s, f = 18.2529. Structure annealed in 14 s, f = 18.2361. Structure annealed in 14 s, f = 18.3472. Structure annealed in 14 s, f = 15.8325. Structure annealed in 14 s, f = 19.8731. Structure annealed in 14 s, f = 19.3283. Structure annealed in 14 s, f = 15.5421. Structure annealed in 14 s, f = 17.1943. Structure annealed in 14 s, f = 18.7198. Structure annealed in 14 s, f = 15.6575. Structure annealed in 14 s, f = 15.8967. Structure annealed in 14 s, f = 21.2285. Structure annealed in 14 s, f = 32.2141. Structure annealed in 14 s, f = 17.3700. Structure annealed in 14 s, f = 16.7276. Structure annealed in 14 s, f = 20.0211. Structure annealed in 14 s, f = 36.6530. Structure annealed in 14 s, f = 15.5240. Structure annealed in 14 s, f = 19.0226. Structure annealed in 14 s, f = 18.5915. Structure annealed in 14 s, f = 37.1421. Structure annealed in 14 s, f = 23.1251. Structure annealed in 14 s, f = 15.5055. Structure annealed in 14 s, f = 16.7132. Structure annealed in 14 s, f = 19.6264. Structure annealed in 14 s, f = 22.1813. Structure annealed in 14 s, f = 17.0628. Structure annealed in 14 s, f = 19.4283. Structure annealed in 14 s, f = 16.3828. Structure annealed in 14 s, f = 21.1857. Structure annealed in 14 s, f = 16.5062. Structure annealed in 14 s, f = 18.5018. Structure annealed in 14 s, f = 15.9329. Structure annealed in 14 s, f = 35.2723. Structure annealed in 15 s, f = 46.0993. Structure annealed in 14 s, f = 17.5759. Structure annealed in 14 s, f = 16.7966. Structure annealed in 14 s, f = 18.3709. Structure annealed in 14 s, f = 19.1983. Structure annealed in 14 s, f = 19.9971. Structure annealed in 14 s, f = 18.1733. Structure annealed in 14 s, f = 16.3696. Structure annealed in 15 s, f = 43.5055. Structure annealed in 14 s, f = 25.8751. Structure annealed in 14 s, f = 15.6611. Structure annealed in 14 s, f = 18.1063. Structure annealed in 14 s, f = 16.1598. Structure annealed in 14 s, f = 36.6163. Structure annealed in 14 s, f = 15.5526. Structure annealed in 14 s, f = 15.4617. Structure annealed in 14 s, f = 33.0575. Structure annealed in 14 s, f = 19.8120. Structure annealed in 14 s, f = 15.1224. Structure annealed in 14 s, f = 30.1545. Structure annealed in 14 s, f = 15.9116. Structure annealed in 14 s, f = 16.7082. Structure annealed in 14 s, f = 22.8310. Structure annealed in 14 s, f = 15.2226. Structure annealed in 14 s, f = 15.3587. Structure annealed in 14 s, f = 17.4386. Structure annealed in 14 s, f = 15.7293. Structure annealed in 14 s, f = 15.9860. Structure annealed in 14 s, f = 20.5466. Structure annealed in 14 s, f = 19.3700. Structure annealed in 14 s, f = 16.8687. Structure annealed in 14 s, f = 34.1893. Structure annealed in 14 s, f = 30.8190. Structure annealed in 14 s, f = 15.7697. Structure annealed in 14 s, f = 15.0773. Structure annealed in 14 s, f = 17.0344. Structure annealed in 14 s, f = 17.6730. Structure annealed in 14 s, f = 25.9867. Structure annealed in 14 s, f = 20.6631. Structure annealed in 14 s, f = 17.8857. Structure annealed in 14 s, f = 18.5595. Structure annealed in 14 s, f = 15.9005. Structure annealed in 14 s, f = 14.8782. Structure annealed in 14 s, f = 17.9489. Structure annealed in 14 s, f = 41.4833. Structure annealed in 14 s, f = 23.2995. Structure annealed in 14 s, f = 45.4714. Structure annealed in 14 s, f = 19.1297. Structure annealed in 14 s, f = 43.4112. Structure annealed in 14 s, f = 15.5241. Structure annealed in 14 s, f = 24.2663. Structure annealed in 14 s, f = 33.3950. Structure annealed in 13 s, f = 19.1329. Structure annealed in 13 s, f = 15.8282. 100 structures finished in 126 s (1 s/structure). - bc019267: overview structures=20 range=40..82 cor full vdw 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.88 42 25.8 1.92 4 5.7 0.28 4 83.9 8.41 2 15.08 33 24.1 1.90 0 5.4 0.19 3 71.5 6.21 3 15.12 41 24.8 1.90 4 6.7 0.30 3 88.1 8.46 4 15.22 35 24.1 1.91 2 6.2 0.27 3 90.2 5.27 5 15.36 36 24.4 1.87 3 6.5 0.28 4 74.6 8.80 6 15.46 40 24.1 1.90 2 5.1 0.23 3 87.4 8.84 7 15.51 33 23.8 1.90 2 6.0 0.32 3 90.3 7.34 8 15.52 37 25.3 1.89 1 5.9 0.33 4 92.1 7.75 9 15.52 33 23.8 1.89 1 5.6 0.20 2 78.0 6.14 10 15.54 31 23.9 1.92 1 6.8 0.27 3 80.2 6.39 11 15.55 45 26.0 1.86 2 6.2 0.30 6 112.4 9.73 12 15.58 40 25.3 1.92 4 7.5 0.30 6 95.1 8.95 13 15.66 38 24.2 1.88 0 6.4 0.19 2 82.3 5.87 14 15.66 36 23.9 1.93 0 6.8 0.20 4 93.4 7.97 15 15.73 38 25.0 1.96 0 6.3 0.20 6 95.1 7.73 16 15.77 37 24.6 2.00 0 4.8 0.16 3 90.2 7.98 17 15.83 48 27.0 1.92 4 6.2 0.32 4 88.4 6.61 18 15.83 38 24.7 1.90 1 6.3 0.30 0 88.4 4.57 19 15.90 35 24.6 1.89 1 6.7 0.37 2 71.8 5.89 20 15.90 41 25.5 1.87 0 7.6 0.20 4 72.4 7.72 Ave 15.53 38 24.7 1.91 2 6.2 0.26 3 86.3 7.33 +/- 0.27 4 0.8 0.03 1 0.7 0.06 1 9.7 1.36 Min 14.88 31 23.8 1.86 0 4.8 0.16 0 71.5 4.57 Max 15.90 48 27.0 2.00 4 7.6 0.37 6 112.4 9.73 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 38 14 3 1 (SER 100) 2 39 12 4 1 (SER 88) 3 42 11 3 0 4 41 11 3 1 (SER 88) 5 38 11 5 2 (SER 88, MET 98) 6 36 10 10 0 7 36 16 4 0 8 42 12 1 1 (SER 88) 9 37 15 4 0 10 41 9 4 2 (VAL 84, SER 88) 11 41 11 4 0 12 37 10 7 2 (GLU- 85, SER 88) 13 36 11 6 3 (PHE 41, VAL 84, SER 88) 14 36 13 7 0 15 38 15 2 1 (PHE 41) 16 40 10 6 0 17 43 9 4 0 18 40 11 5 0 19 41 9 5 1 (PHE 41) 20 39 9 8 0 all 70% 20% 8% 1% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 09-Jan-2005 22:32:42