10-Jan-2005 00:04:11 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,n15no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 1795 peaks, 1156 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 Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1009 peaks, 580 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 Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 225 peaks, 109 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HB2 TYR 59 2.955 2.921 0.034 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 9 6 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 88 1 -0.034 HB2 TYR 59 98 1 -0.072 HG3 PRO 46 135 1 -0.056 HE1 HIS 75 169 1 -0.049 HE1 HIS 75 28 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 661 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1156 peaks, 1156 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1156 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 380 of 1156 peaks, 380 of 1156 assignments selected. Calibration function: 2.30E+06 * 1/d**6 324 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 564 of 1156 peaks, 564 of 1156 assignments selected. 564 of 1156 peaks, 564 of 1156 assignments selected. Calibration function: 4.00E+05 * 1/d**4 438 upper limits added, 42 at lower, 55 at upper limit, average 4.22 A. Calibration class: methyl 212 of 1156 peaks, 212 of 1156 assignments selected. Calibration function: 1.33E+05 * 1/d**4 190 upper limits added, 4 at lower, 12 at upper limit, average 4.98 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 952 upper limits, 952 assignments. - bc019267: distance delete 952 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 579 peaks, 579 assignments. - bc019267: peaks set volume=abs(volume) Volume of 579 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 418 of 579 peaks, 418 of 579 assignments selected. Calibration function: 4.75E+06 * 1/d**6 346 upper limits added, 0 at lower, 0 at upper limit, average 3.40 A. Calibration class: side-chain 117 of 579 peaks, 117 of 579 assignments selected. 117 of 579 peaks, 117 of 579 assignments selected. Calibration function: 8.25E+05 * 1/d**4 112 upper limits added, 4 at lower, 17 at upper limit, average 4.86 A. Calibration class: methyl 44 of 579 peaks, 44 of 579 assignments selected. Calibration function: 2.75E+05 * 1/d**4 44 upper limits added, 0 at lower, 6 at upper limit, average 5.49 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 502 upper limits, 502 assignments. - bc019267: distance delete 502 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 109 peaks, 109 assignments. - bc019267: peaks set volume=abs(volume) Volume of 109 peaks set. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 109 peaks, 0 of 109 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 95 of 109 peaks, 95 of 109 assignments selected. 95 of 109 peaks, 95 of 109 assignments selected. Calibration function: 8.68E+05 * 1/d**4 82 upper limits added, 0 at lower, 50 at upper limit, average 7.23 A. Calibration class: methyl 14 of 109 peaks, 14 of 109 assignments selected. Calibration function: 2.89E+05 * 1/d**4 14 upper limits added, 0 at lower, 9 at upper limit, average 7.77 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 96 upper limits, 96 assignments. - bc019267: distance delete 96 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 952 upper limits, 952 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 502 upper limits, 502 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 96 upper limits, 96 assignments. - bc019267: distance modify Number of modified constraints: 886 - 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 HA SER 63 - HN LYS+ 67 3.75 Upper HB3 LEU 45 - HA1 GLY 49 15.75 Upper HG LEU 45 - HA LEU 50 11.75 Upper HB3 PRO 37 - HD2 PRO 43 7.00 Upper HB3 PRO 37 - HD3 PRO 43 7.00 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 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 HA HIS 51 - HG LEU 66 9.00 Upper HG2 ARG+ 52 - QE TYR 59 18.75 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 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 5.00 Upper HA1 GLY 49 - QD TYR 59 5.00 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 4.75 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB3 CYS 53 - HN ARG+ 58 7.00 Upper HB2 CYS 53 - QD PHE 70 6.00 Upper HB3 CYS 53 - QD PHE 70 6.00 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 - 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 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 QD2 LEU 45 - HA1 GLY 49 15.75 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD1 ILE 61 - HD22 ASN 65 14.50 Upper QD1 ILE 61 - HD21 ASN 65 14.50 Upper HE1 HIS 75 - QD1 LEU 79 3.50 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 7.75 Upper HN SER 72 - HN LYS+ 76 7.75 Upper HB2 SER 72 - HN LYS+ 76 7.75 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 HN ARG+ 52 - HG LEU 66 11.00 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 - HD21 ASN 65 14.50 Upper HG13 ILE 61 - HD22 ASN 65 14.50 Upper HB3 TYR 87 - HN VAL 102 7.00 Upper QD PHE 70 - HE1 HIS 75 2.00 Upper HZ PHE 60 - HE1 HIS 69 3.50 Upper HA2 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 6.00 Upper HG LEU 66 - QD PHE 70 12.75 Upper QE PHE 60 - HN LEU 66 11.00 Upper HB2 CYS 53 - QE PHE 60 10.25 Upper HB3 CYS 53 - QE PHE 60 10.25 Upper QE PHE 60 - HB2 HIS 69 3.50 Upper QE PHE 60 - HG LEU 66 11.00 Upper QE PHE 70 - HE1 HIS 75 2.00 Upper HG LEU 66 - QE PHE 70 12.75 Upper QE PHE 60 - HZ PHE 70 2.00 Upper HB2 CYS 53 - HZ PHE 70 6.00 Upper HB3 CYS 53 - HZ PHE 70 6.00 Upper HB2 CYS 53 - HZ PHE 60 10.25 Upper HA2 GLY 49 - QE TYR 59 5.00 Upper HD3 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 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 7.00 Upper QB PRO 37 - QD PRO 43 7.00 Upper HB2 PRO 37 - HD2 PRO 43 7.00 Upper HB2 PRO 37 - HD3 PRO 43 7.00 Upper QG PRO 37 - HN PHE 41 2.25 Upper QG PRO 37 - QG PRO 43 7.00 Upper QG PRO 37 - QD PRO 43 7.00 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 6.00 Upper QB CYS 53 - HZ PHE 70 6.00 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 12.75 Upper QQD LEU 66 - QD PHE 70 12.75 Upper QQD LEU 66 - QE PHE 70 12.75 Upper QQD LEU 66 - HZ PHE 70 12.75 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 7.75 Upper HN LYS+ 73 - QB LYS+ 77 5.75 Upper QG LYS+ 73 - HN LYS+ 77 5.75 Upper QE LYS+ 73 - QG LYS+ 77 5.75 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, 886 upper limits, 886 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 236 294 195 161 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 15 s, f = 31.2118. Structure annealed in 15 s, f = 30.8218. Structure annealed in 15 s, f = 31.4569. Structure annealed in 15 s, f = 33.4550. Structure annealed in 15 s, f = 28.3750. Structure annealed in 15 s, f = 30.6597. Structure annealed in 15 s, f = 26.7475. Structure annealed in 15 s, f = 30.0686. Structure annealed in 15 s, f = 35.9357. Structure annealed in 15 s, f = 27.4811. Structure annealed in 15 s, f = 27.8349. Structure annealed in 15 s, f = 38.0479. Structure annealed in 15 s, f = 53.8871. Structure annealed in 15 s, f = 26.7982. Structure annealed in 15 s, f = 56.5286. Structure annealed in 15 s, f = 35.6780. Structure annealed in 15 s, f = 29.7247. Structure annealed in 15 s, f = 32.4669. Structure annealed in 15 s, f = 30.7026. Structure annealed in 15 s, f = 27.6924. Structure annealed in 15 s, f = 26.8780. Structure annealed in 15 s, f = 32.6857. Structure annealed in 15 s, f = 32.1684. Structure annealed in 15 s, f = 27.6603. Structure annealed in 15 s, f = 39.2304. Structure annealed in 15 s, f = 64.4051. Structure annealed in 15 s, f = 27.8623. Structure annealed in 15 s, f = 27.9983. Structure annealed in 15 s, f = 51.8546. Structure annealed in 15 s, f = 31.5194. Structure annealed in 15 s, f = 29.2075. Structure annealed in 15 s, f = 25.9443. Structure annealed in 15 s, f = 27.5503. Structure annealed in 15 s, f = 26.7304. Structure annealed in 15 s, f = 27.2235. Structure annealed in 15 s, f = 33.1724. Structure annealed in 15 s, f = 26.9888. Structure annealed in 15 s, f = 29.2855. Structure annealed in 15 s, f = 34.3160. Structure annealed in 15 s, f = 33.2629. Structure annealed in 15 s, f = 28.3941. Structure annealed in 15 s, f = 31.5388. Structure annealed in 15 s, f = 25.7946. Structure annealed in 15 s, f = 29.0486. Structure annealed in 15 s, f = 31.4480. Structure annealed in 15 s, f = 26.1041. Structure annealed in 15 s, f = 27.2242. Structure annealed in 15 s, f = 30.6629. Structure annealed in 15 s, f = 32.3659. Structure annealed in 15 s, f = 25.7035. Structure annealed in 15 s, f = 28.7933. Structure annealed in 15 s, f = 30.4350. Structure annealed in 15 s, f = 32.3809. Structure annealed in 15 s, f = 28.4809. Structure annealed in 15 s, f = 30.4692. Structure annealed in 15 s, f = 33.1046. Structure annealed in 15 s, f = 37.2666. Structure annealed in 15 s, f = 67.1008. Structure annealed in 15 s, f = 30.8105. Structure annealed in 15 s, f = 28.6516. Structure annealed in 15 s, f = 75.5477. Structure annealed in 15 s, f = 26.0462. Structure annealed in 15 s, f = 25.4779. Structure annealed in 15 s, f = 26.1395. Structure annealed in 15 s, f = 28.6603. Structure annealed in 15 s, f = 31.3827. Structure annealed in 15 s, f = 35.7556. Structure annealed in 15 s, f = 25.3226. Structure annealed in 15 s, f = 28.6575. Structure annealed in 15 s, f = 30.9938. Structure annealed in 15 s, f = 29.7725. Structure annealed in 16 s, f = 84.3061. Structure annealed in 15 s, f = 33.5141. Structure annealed in 15 s, f = 27.6288. Structure annealed in 15 s, f = 31.1406. Structure annealed in 15 s, f = 27.7413. Structure annealed in 15 s, f = 35.2688. Structure annealed in 15 s, f = 32.5187. Structure annealed in 15 s, f = 34.7058. Structure annealed in 15 s, f = 32.0400. Structure annealed in 15 s, f = 29.1440. Structure annealed in 15 s, f = 40.5644. Structure annealed in 15 s, f = 26.7259. Structure annealed in 15 s, f = 74.8598. Structure annealed in 15 s, f = 27.8584. Structure annealed in 15 s, f = 33.2070. Structure annealed in 15 s, f = 36.4415. Structure annealed in 15 s, f = 27.2103. Structure annealed in 15 s, f = 25.5918. Structure annealed in 15 s, f = 28.9883. Structure annealed in 15 s, f = 27.2833. Structure annealed in 15 s, f = 26.7290. Structure annealed in 15 s, f = 32.8068. Structure annealed in 15 s, f = 27.1287. Structure annealed in 15 s, f = 30.4889. Structure annealed in 15 s, f = 36.7050. Structure annealed in 13 s, f = 33.5664. Structure annealed in 15 s, f = 27.4227. Structure annealed in 15 s, f = 32.0795. Structure annealed in 13 s, f = 34.5569. 100 structures finished in 75 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 25.32 57 37.7 2.00 2 7.5 0.25 7 106.3 9.44 2 25.48 56 37.0 2.00 1 7.4 0.23 7 108.9 9.97 3 25.59 57 36.8 2.00 4 7.3 0.22 8 103.5 9.66 4 25.70 58 37.8 1.99 5 7.9 0.25 8 105.5 9.69 5 25.79 57 37.3 1.99 2 7.4 0.27 10 132.2 12.25 6 25.94 67 38.8 1.99 3 8.0 0.24 11 124.0 10.55 7 26.05 63 38.3 2.00 2 6.6 0.26 12 139.0 11.23 8 26.10 67 38.6 1.99 4 8.0 0.24 8 101.4 10.18 9 26.14 61 39.0 1.98 2 7.9 0.28 13 148.6 13.61 10 26.73 71 39.9 2.00 3 7.3 0.28 11 117.6 11.15 11 26.73 61 37.5 1.99 4 7.9 0.51 10 123.9 11.22 12 26.73 63 39.2 2.00 3 7.5 0.22 9 116.8 11.08 13 26.75 70 39.8 1.99 3 8.0 0.29 10 118.4 9.56 14 26.80 61 37.7 2.00 6 9.9 0.27 10 114.4 9.72 15 26.88 65 39.1 1.98 3 10.3 0.31 10 127.6 10.96 16 26.99 66 40.2 2.01 4 7.5 0.27 7 121.6 9.70 17 27.13 65 39.5 1.99 6 8.3 0.40 9 114.7 12.49 18 27.21 63 38.7 1.98 4 9.2 0.25 9 121.8 9.72 19 27.22 66 40.2 1.99 2 7.3 0.27 12 131.4 9.76 20 27.22 69 40.4 2.01 4 7.2 0.29 10 116.3 9.79 Ave 26.43 63 38.7 2.00 3 7.9 0.28 10 119.7 10.59 +/- 0.62 4 1.1 0.01 1 0.9 0.07 2 11.8 1.12 Min 25.32 56 36.8 1.98 1 6.6 0.22 7 101.4 9.44 Max 27.22 71 40.4 2.01 6 10.3 0.51 13 148.6 13.61 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 41 11 3 1 (SER 88) 2 38 13 4 1 (VAL 84) 3 41 10 4 1 (SER 100) 4 41 7 7 1 (SER 100) 5 40 12 4 0 6 39 10 6 1 (MET 98) 7 40 10 5 1 (SER 100) 8 40 10 5 1 (VAL 84) 9 43 8 5 0 10 39 11 4 2 (VAL 84, GLU- 85) 11 42 7 6 1 (PHE 41) 12 43 7 4 2 (SER 88, MET 98) 13 40 10 6 0 14 40 13 1 2 (PHE 41, MET 98) 15 34 18 3 1 (MET 98) 16 38 10 8 0 17 41 8 5 2 (VAL 84, SER 88) 18 36 14 6 0 19 40 12 3 1 (MET 98) 20 41 10 4 1 (SER 88) all 71% 19% 8% 2% *** ERROR: Graphics file "ramachandran.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, 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 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 7, 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 11, 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 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 17, MPI_COMM_WORLD) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() 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) 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() MPI_Recv: process in local group is dead (rank 15, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 23, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 24, MPI_COMM_WORLD) 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 (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 (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 (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 (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() 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 (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() 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 (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 (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() 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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 00:06:54