10-Jan-2005 00:55:34 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, 1787 peaks, 1082 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 HE1 HIS 75 8.349 8.301 0.049 2 CA LYS+ 77 59.289 59.517 0.494 6 3 shifts 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 2183 3 0.494 CA LYS+ 77 2184 3 0.494 CA LYS+ 77 2202 1 -0.049 HE1 HIS 75 2303 1 -0.047 HE1 HIS 75 12 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, 1009 peaks, 549 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, 225 peaks, 101 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 CE1 HIS 69 141.656 139.998 1.658 5 HE1 HIS 69 8.291 8.349 0.058 6 CE1 HIS 75 139.998 141.656 1.658 6 HE1 HIS 75 8.349 8.291 0.058 8 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2 1 -0.058 HE1 HIS 75 2 2 -0.058 HE1 HIS 75 2 3 1.658 CE1 HIS 75 3 1 0.058 HE1 HIS 69 3 2 0.058 HE1 HIS 69 3 3 -1.658 CE1 HIS 69 42 2 -0.058 HE1 HIS 75 42 3 1.658 CE1 HIS 75 43 2 -0.058 HE1 HIS 75 43 3 1.658 CE1 HIS 75 44 2 -0.058 HE1 HIS 75 44 3 1.658 CE1 HIS 75 45 2 -0.058 HE1 HIS 75 45 3 1.658 CE1 HIS 75 46 2 -0.058 HE1 HIS 75 46 3 1.658 CE1 HIS 75 47 2 0.058 HE1 HIS 69 47 3 -1.658 CE1 HIS 69 48 2 0.058 HE1 HIS 69 48 3 -1.658 CE1 HIS 69 52 2 0.058 HE1 HIS 69 52 3 -1.658 CE1 HIS 69 54 2 0.058 HE1 HIS 69 54 3 -1.658 CE1 HIS 69 98 1 -0.072 HG3 PRO 46 135 1 -0.056 HE1 HIS 75 26 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, 1081 peaks, 1081 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1081 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.987 0.067 11 HE1 HIS 75 8.349 8.301 0.049 2 CA LYS+ 77 59.289 59.517 0.494 6 3 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 353 of 1081 peaks, 353 of 1081 assignments selected. Calibration function: 2.39E+06 * 1/d**6 298 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 530 of 1081 peaks, 530 of 1081 assignments selected. 530 of 1081 peaks, 530 of 1081 assignments selected. Calibration function: 4.15E+05 * 1/d**4 405 upper limits added, 37 at lower, 52 at upper limit, average 4.23 A. Calibration class: methyl 198 of 1081 peaks, 198 of 1081 assignments selected. Calibration function: 1.38E+05 * 1/d**4 176 upper limits added, 2 at lower, 12 at upper limit, average 5.00 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 879 upper limits, 879 assignments. - bc019267: distance delete 879 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, 101 peaks, 101 assignments. - bc019267: peaks set volume=abs(volume) Volume of 101 peaks set. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 101 peaks, 0 of 101 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 88 of 101 peaks, 88 of 101 assignments selected. 88 of 101 peaks, 88 of 101 assignments selected. Calibration function: 8.68E+05 * 1/d**4 75 upper limits added, 0 at lower, 46 at upper limit, average 7.21 A. Calibration class: methyl 13 of 101 peaks, 13 of 101 assignments selected. Calibration function: 2.89E+05 * 1/d**4 13 upper limits added, 0 at lower, 8 at upper limit, average 7.70 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 88 upper limits, 88 assignments. - bc019267: distance delete 88 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 879 upper limits, 879 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, 88 upper limits, 88 assignments. - bc019267: distance modify Number of modified constraints: 782 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 15.75 Upper HB2 LEU 45 - HN GLY 49 15.75 Upper HB2 LEU 45 - HA1 GLY 49 15.75 Upper HB3 LEU 45 - HA1 GLY 49 15.75 Upper HA SER 63 - HN LYS+ 67 3.75 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 HB3 ARG+ 52 - QE TYR 59 18.75 Upper HB2 ARG+ 52 - QE TYR 59 18.75 Upper HD3 ARG+ 52 - QE TYR 59 18.75 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QD PHE 70 12.50 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper QE PHE 60 - HB3 HIS 69 3.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 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 - QD TYR 59 5.00 Upper HD2 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 HG LEU 54 - HA LEU 79 4.75 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - QE PHE 60 10.25 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB3 CYS 53 - HZ PHE 70 5.00 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 - HB2 LEU 82 9.00 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 - HD2 ARG+ 78 7.50 Upper QD2 LEU 54 - HD3 ARG+ 78 7.50 Upper QD2 LEU 45 - HA2 GLY 49 15.75 Upper QD2 LEU 45 - HA1 GLY 49 15.75 Upper QD1 LEU 45 - QE TYR 59 12.50 Upper QD2 LEU 45 - QE TYR 59 12.50 Upper QD2 LEU 45 - QD TYR 59 12.50 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 QB ALA 55 - HD3 ARG+ 78 5.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper QB ALA 55 - HD2 ARG+ 78 5.50 Upper HB3 SER 72 - HN LYS+ 76 7.25 Upper HN SER 72 - HN LYS+ 76 7.25 Upper HB2 SER 72 - HN LYS+ 76 7.25 Upper HN ARG+ 52 - HA TYR 59 18.75 Upper HN CYS 53 - HN ARG+ 58 7.00 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 QD1 ILE 61 - HD22 ASN 65 14.50 Upper QE PHE 70 - HE1 HIS 75 2.00 Upper HZ PHE 60 - HE1 HIS 69 3.50 Upper HA1 GLY 49 - QD TYR 59 5.00 Upper HB2 ARG+ 52 - QD TYR 59 18.75 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 QD PHE 70 - HE1 HIS 75 2.00 Upper QE PHE 60 - HN LEU 66 11.00 Upper QE PHE 60 - HB2 HIS 69 3.50 Upper QE PHE 60 - HG LEU 66 11.00 Upper HG LEU 66 - QE PHE 70 12.50 Upper QE PHE 60 - HZ PHE 70 2.00 Upper HB2 CYS 53 - HZ PHE 70 5.00 Upper HB2 CYS 53 - HZ PHE 60 10.25 Upper HA2 GLY 49 - QE TYR 59 5.00 Upper HG2 ARG+ 52 - QE TYR 59 18.75 Upper HG3 ARG+ 52 - QE TYR 59 18.75 Upper HB3 CYS 53 - HZ PHE 60 10.25 Upper HE1 HIS 75 - QD2 LEU 79 3.50 Upper HE1 HIS 75 - QD1 LEU 79 3.50 Upper QD1 LEU 45 - QD 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 7.50 Upper QQD LEU 54 - QD ARG+ 78 7.50 Upper QD1 LEU 54 - HD2 ARG+ 78 7.50 Upper QD1 LEU 54 - HD3 ARG+ 78 7.50 Upper QQD LEU 54 - HA LEU 79 4.75 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 ALA 55 - QD ARG+ 78 5.50 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 3.50 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 12.50 Upper QQD LEU 66 - QD PHE 70 12.50 Upper QQD LEU 66 - QE PHE 70 12.50 Upper QQD LEU 66 - HZ PHE 70 12.50 Upper HE1 HIS 69 - QQD LEU 79 0.00 Upper QB PHE 70 - QB HIS 75 2.00 Upper QB SER 72 - HN LYS+ 76 7.25 Upper HN LYS+ 73 - QB LYS+ 77 5.00 Upper QG LYS+ 73 - HN LYS+ 77 5.00 Upper QE LYS+ 73 - QG LYS+ 77 5.00 Upper HE1 HIS 75 - QQD LEU 79 3.50 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, 782 upper limits, 782 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 230 212 184 156 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 14 s, f = 11.9762. Structure annealed in 14 s, f = 17.2235. Structure annealed in 14 s, f = 64.1369. Structure annealed in 14 s, f = 12.4189. Structure annealed in 14 s, f = 12.1449. Structure annealed in 14 s, f = 12.7364. Structure annealed in 14 s, f = 14.4818. Structure annealed in 14 s, f = 12.7163. Structure annealed in 14 s, f = 33.9248. Structure annealed in 14 s, f = 20.9130. Structure annealed in 14 s, f = 14.4208. Structure annealed in 14 s, f = 49.6527. Structure annealed in 14 s, f = 14.0631. Structure annealed in 14 s, f = 11.0120. Structure annealed in 14 s, f = 14.4815. Structure annealed in 14 s, f = 14.8627. Structure annealed in 14 s, f = 12.2275. Structure annealed in 14 s, f = 57.4361. Structure annealed in 14 s, f = 31.1758. Structure annealed in 14 s, f = 11.6872. Structure annealed in 14 s, f = 12.6709. Structure annealed in 14 s, f = 12.7467. Structure annealed in 14 s, f = 34.0455. Structure annealed in 14 s, f = 15.6889. Structure annealed in 14 s, f = 17.3475. Structure annealed in 14 s, f = 11.6486. Structure annealed in 14 s, f = 13.0417. Structure annealed in 14 s, f = 50.7783. Structure annealed in 14 s, f = 13.4243. Structure annealed in 15 s, f = 72.9422. Structure annealed in 14 s, f = 15.3772. Structure annealed in 14 s, f = 12.1221. Structure annealed in 14 s, f = 12.7636. Structure annealed in 14 s, f = 15.3135. Structure annealed in 14 s, f = 14.7245. Structure annealed in 14 s, f = 15.1199. Structure annealed in 14 s, f = 18.6149. Structure annealed in 14 s, f = 11.3110. Structure annealed in 14 s, f = 21.8342. Structure annealed in 14 s, f = 12.3639. Structure annealed in 14 s, f = 20.1639. Structure annealed in 14 s, f = 16.0155. Structure annealed in 14 s, f = 20.6206. Structure annealed in 14 s, f = 15.0175. Structure annealed in 14 s, f = 11.1486. Structure annealed in 14 s, f = 13.8331. Structure annealed in 14 s, f = 16.2164. Structure annealed in 14 s, f = 13.8613. Structure annealed in 14 s, f = 11.3313. Structure annealed in 14 s, f = 12.8189. Structure annealed in 14 s, f = 14.3468. Structure annealed in 14 s, f = 13.7305. Structure annealed in 14 s, f = 10.7608. Structure annealed in 14 s, f = 14.2155. Structure annealed in 14 s, f = 12.0258. Structure annealed in 14 s, f = 23.8027. Structure annealed in 14 s, f = 18.0968. Structure annealed in 14 s, f = 39.0517. Structure annealed in 14 s, f = 14.6636. Structure annealed in 15 s, f = 43.1014. Structure annealed in 14 s, f = 18.8352. Structure annealed in 14 s, f = 11.2266. Structure annealed in 14 s, f = 13.8852. Structure annealed in 14 s, f = 19.1288. Structure annealed in 14 s, f = 11.7183. Structure annealed in 14 s, f = 15.5457. Structure annealed in 14 s, f = 11.7512. Structure annealed in 14 s, f = 16.8826. Structure annealed in 15 s, f = 55.4556. Structure annealed in 14 s, f = 12.6084. Structure annealed in 14 s, f = 11.8223. Structure annealed in 15 s, f = 15.2051. Structure annealed in 14 s, f = 16.0365. Structure annealed in 14 s, f = 21.1547. Structure annealed in 14 s, f = 13.0402. Structure annealed in 14 s, f = 16.4931. Structure annealed in 14 s, f = 17.6001. Structure annealed in 14 s, f = 14.2611. Structure annealed in 14 s, f = 17.2745. Structure annealed in 14 s, f = 16.4619. Structure annealed in 14 s, f = 12.3929. Structure annealed in 14 s, f = 18.3256. Structure annealed in 14 s, f = 14.3203. Structure annealed in 14 s, f = 13.0109. Structure annealed in 14 s, f = 13.4348. Structure annealed in 14 s, f = 12.8534. Structure annealed in 14 s, f = 13.5398. Structure annealed in 14 s, f = 44.4918. Structure annealed in 14 s, f = 12.1560. Structure annealed in 14 s, f = 15.3279. Structure annealed in 14 s, f = 20.2068. Structure annealed in 14 s, f = 13.2467. Structure annealed in 14 s, f = 11.5695. Structure annealed in 14 s, f = 15.4328. Structure annealed in 14 s, f = 11.8655. Structure annealed in 14 s, f = 17.5187. Structure annealed in 13 s, f = 18.3687. Structure annealed in 13 s, f = 16.1121. Structure annealed in 13 s, f = 14.9519. Structure annealed in 13 s, f = 13.3354. 100 structures finished in 71 s (0 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 10.76 34 21.7 1.24 0 4.5 0.19 6 98.7 10.86 2 11.01 35 21.4 1.24 3 5.3 0.25 4 101.9 10.75 3 11.15 34 20.9 1.23 2 5.2 0.33 4 118.9 10.84 4 11.23 37 22.4 1.24 0 5.1 0.15 2 110.5 10.40 5 11.31 33 21.5 1.23 3 5.0 0.23 5 99.1 10.45 6 11.33 34 21.4 1.25 2 6.5 0.25 4 113.4 10.46 7 11.57 35 21.5 1.12 0 5.8 0.18 7 127.7 15.42 8 11.65 42 22.5 1.25 2 5.9 0.31 4 110.3 10.05 9 11.69 32 21.8 1.24 2 5.4 0.36 4 120.0 10.74 10 11.72 36 22.4 1.26 3 5.6 0.28 4 104.2 9.98 11 11.75 38 22.7 1.30 2 6.6 0.32 6 102.5 9.98 12 11.82 37 22.9 1.26 2 5.5 0.29 4 85.6 9.78 13 11.87 41 23.4 1.30 2 5.1 0.25 4 100.3 10.04 14 11.98 35 22.6 1.29 2 5.9 0.27 5 78.8 9.07 15 12.03 41 24.8 1.23 0 5.4 0.20 5 102.3 10.88 16 12.12 37 23.2 1.25 0 4.5 0.18 7 112.8 10.27 17 12.14 38 23.7 1.23 2 5.6 0.28 4 107.4 10.76 18 12.16 40 24.3 1.21 2 6.8 0.25 9 131.2 11.83 19 12.23 46 24.7 1.24 2 6.7 0.23 4 113.2 10.16 20 12.36 41 23.7 1.22 0 6.9 0.17 7 117.5 10.58 Ave 11.69 37 22.7 1.24 2 5.7 0.25 5 107.8 10.67 +/- 0.43 3 1.1 0.04 1 0.7 0.06 2 12.4 1.22 Min 10.76 32 20.9 1.12 0 4.5 0.15 2 78.8 9.07 Max 12.36 46 24.8 1.30 3 6.9 0.36 9 131.2 15.42 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 42 10 3 1 (PHE 41) 2 38 13 5 0 3 39 14 3 0 4 39 10 6 1 (PHE 41) 5 39 13 3 1 (SER 88) 6 40 11 4 1 (GLU- 40) 7 38 13 5 0 8 38 12 4 2 (PHE 41, SER 100) 9 39 14 2 1 (SER 88) 10 40 9 5 2 (PHE 41, SER 100) 11 37 14 4 1 (SER 88) 12 38 15 2 1 (PHE 41) 13 38 13 3 2 (SER 88, SER 100) 14 39 10 6 1 (MET 98) 15 38 14 3 1 (TYR 87) 16 39 11 5 1 (MET 98) 17 39 11 4 2 (GLU- 40, MET 98) 18 38 12 6 0 19 40 13 2 1 (GLU- 40) 20 42 7 6 1 (PHE 41) all 70% 21% 7% 2% *** ERROR: Cannot open input plot file "ramachandran.grf". *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 12, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 20, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 11, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 19, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 17, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 18, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 14, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 22, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 13, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 21, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() Rank (9, MPI_COMM_WORLD): Call stack within LAM: Rank (9, MPI_COMM_WORLD): - MPI_Recv() Rank (9, MPI_COMM_WORLD): - MPI_Bcast() Rank (9, MPI_COMM_WORLD): - main() Rank (11, MPI_COMM_WORLD): Call stack within LAM: Rank (11, MPI_COMM_WORLD): - MPI_Recv() Rank (11, MPI_COMM_WORLD): - MPI_Bcast() Rank (11, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 23, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 15, MPI_COMM_WORLD) Rank (10, MPI_COMM_WORLD): Call stack within LAM: Rank (10, MPI_COMM_WORLD): - MPI_Recv() Rank (10, MPI_COMM_WORLD): - MPI_Bcast() Rank (10, MPI_COMM_WORLD): - main() Rank (13, MPI_COMM_WORLD): Call stack within LAM: Rank (13, MPI_COMM_WORLD): - MPI_Recv() Rank (13, MPI_COMM_WORLD): - MPI_Bcast() Rank (13, MPI_COMM_WORLD): - main() Rank (14, MPI_COMM_WORLD): Call stack within LAM: Rank (14, MPI_COMM_WORLD): - MPI_Recv() Rank (14, MPI_COMM_WORLD): - MPI_Bcast() Rank (14, MPI_COMM_WORLD): - main() Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() Rank (15, MPI_COMM_WORLD): Call stack within LAM: Rank (15, MPI_COMM_WORLD): - MPI_Recv() Rank (15, MPI_COMM_WORLD): - MPI_Bcast() Rank (15, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 24, MPI_COMM_WORLD) Rank (17, MPI_COMM_WORLD): Call stack within LAM: Rank (17, MPI_COMM_WORLD): - MPI_Recv() Rank (17, MPI_COMM_WORLD): - MPI_Bcast() Rank (17, MPI_COMM_WORLD): - main() Rank (18, MPI_COMM_WORLD): Call stack within LAM: Rank (18, MPI_COMM_WORLD): - MPI_Recv() Rank (18, MPI_COMM_WORLD): - MPI_Bcast() Rank (18, MPI_COMM_WORLD): - main() Rank (19, MPI_COMM_WORLD): Call stack within LAM: Rank (19, MPI_COMM_WORLD): - MPI_Recv() Rank (19, MPI_COMM_WORLD): - MPI_Bcast() Rank (19, MPI_COMM_WORLD): - main() Rank (21, MPI_COMM_WORLD): Call stack within LAM: Rank (21, MPI_COMM_WORLD): - MPI_Recv() Rank (21, MPI_COMM_WORLD): - MPI_Bcast() Rank (21, MPI_COMM_WORLD): - main() Rank (22, MPI_COMM_WORLD): Call stack within LAM: Rank (22, MPI_COMM_WORLD): - MPI_Recv() Rank (22, MPI_COMM_WORLD): - MPI_Bcast() Rank (22, MPI_COMM_WORLD): - main() Rank (23, MPI_COMM_WORLD): Call stack within LAM: Rank (23, MPI_COMM_WORLD): - MPI_Recv() Rank (23, MPI_COMM_WORLD): - MPI_Bcast() Rank (23, MPI_COMM_WORLD): - main() Rank (24, MPI_COMM_WORLD): Call stack within LAM: Rank (24, MPI_COMM_WORLD): - MPI_Recv() Rank (24, MPI_COMM_WORLD): - MPI_Bcast() Rank (24, MPI_COMM_WORLD): - main() Rank (20, MPI_COMM_WORLD): Call stack within LAM: Rank (20, MPI_COMM_WORLD): - MPI_Recv() Rank (20, MPI_COMM_WORLD): - MPI_Bcast() Rank (20, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 00:58:11