10-Jan-2005 00:16:29 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, 1787 peaks, 1148 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, 1147 peaks, 1147 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1147 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 374 of 1147 peaks, 374 of 1147 assignments selected. Calibration function: 2.29E+06 * 1/d**6 318 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 562 of 1147 peaks, 562 of 1147 assignments selected. 562 of 1147 peaks, 562 of 1147 assignments selected. Calibration function: 3.97E+05 * 1/d**4 437 upper limits added, 42 at lower, 55 at upper limit, average 4.21 A. Calibration class: methyl 211 of 1147 peaks, 211 of 1147 assignments selected. Calibration function: 1.32E+05 * 1/d**4 189 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, 944 upper limits, 944 assignments. - bc019267: distance delete 944 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, 944 upper limits, 944 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: 887 - 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 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 HG13 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 HB3 ARG+ 52 - QD TYR 59 18.75 Upper HB2 ARG+ 52 - QE TYR 59 18.75 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QD PHE 70 12.75 Upper HG2 ARG+ 52 - QE TYR 59 18.75 Upper QE PHE 60 - HB3 HIS 69 3.50 Upper QE PHE 60 - HB2 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 HA2 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 - HZ PHE 70 6.00 Upper HB3 CYS 53 - QE PHE 60 10.25 Upper HB2 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 - 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 - 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 QD2 LEU 45 - HA2 GLY 49 15.75 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 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 - 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 HG12 ILE 61 - HD22 ASN 65 14.50 Upper HB3 TYR 87 - HN VAL 102 7.00 Upper QD1 ILE 61 - HD21 ASN 65 14.50 Upper QD1 ILE 61 - HD22 ASN 65 14.50 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 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 QD PHE 70 - HE1 HIS 75 2.00 Upper HB3 CYS 53 - QD PHE 70 6.00 Upper QE PHE 60 - HN LEU 66 11.00 Upper HB2 CYS 53 - QE PHE 60 10.25 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 HB2 CYS 53 - HZ PHE 60 10.25 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 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 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, 887 upper limits, 887 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 239 293 194 161 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 15 s, f = 23.2825. Structure annealed in 15 s, f = 22.0142. Structure annealed in 15 s, f = 25.5475. Structure annealed in 15 s, f = 26.4511. Structure annealed in 15 s, f = 26.7043. Structure annealed in 15 s, f = 25.0596. Structure annealed in 15 s, f = 25.2283. Structure annealed in 15 s, f = 26.7892. Structure annealed in 15 s, f = 28.7719. Structure annealed in 15 s, f = 22.3627. Structure annealed in 15 s, f = 24.8096. Structure annealed in 15 s, f = 26.8615. Structure annealed in 15 s, f = 34.0329. Structure annealed in 15 s, f = 22.3825. Structure annealed in 15 s, f = 28.0381. Structure annealed in 15 s, f = 24.0735. Structure annealed in 15 s, f = 38.1037. Structure annealed in 15 s, f = 28.5874. Structure annealed in 15 s, f = 26.0261. Structure annealed in 15 s, f = 27.0512. Structure annealed in 15 s, f = 21.5120. Structure annealed in 15 s, f = 24.4719. Structure annealed in 15 s, f = 28.0730. Structure annealed in 15 s, f = 31.0625. Structure annealed in 15 s, f = 28.6283. Structure annealed in 15 s, f = 23.3619. Structure annealed in 15 s, f = 24.5232. Structure annealed in 15 s, f = 27.3433. Structure annealed in 15 s, f = 20.8563. Structure annealed in 15 s, f = 27.1499. Structure annealed in 15 s, f = 43.2669. Structure annealed in 15 s, f = 21.6354. Structure annealed in 15 s, f = 24.1177. Structure annealed in 15 s, f = 25.1877. Structure annealed in 15 s, f = 26.7066. Structure annealed in 15 s, f = 40.8467. Structure annealed in 15 s, f = 21.8587. Structure annealed in 15 s, f = 21.7175. Structure annealed in 15 s, f = 50.6682. Structure annealed in 15 s, f = 21.2122. Structure annealed in 15 s, f = 23.2561. Structure annealed in 15 s, f = 31.9834. Structure annealed in 15 s, f = 26.2060. Structure annealed in 15 s, f = 28.3005. Structure annealed in 15 s, f = 26.8903. Structure annealed in 15 s, f = 41.7088. Structure annealed in 15 s, f = 24.5343. Structure annealed in 15 s, f = 25.8627. Structure annealed in 15 s, f = 31.7392. Structure annealed in 15 s, f = 29.2341. Structure annealed in 15 s, f = 22.5114. Structure annealed in 15 s, f = 26.0124. Structure annealed in 15 s, f = 28.0783. Structure annealed in 15 s, f = 22.1646. Structure annealed in 15 s, f = 22.7623. Structure annealed in 15 s, f = 35.4452. Structure annealed in 15 s, f = 29.2689. Structure annealed in 15 s, f = 28.1575. Structure annealed in 15 s, f = 24.4338. Structure annealed in 15 s, f = 26.7927. Structure annealed in 15 s, f = 25.4303. Structure annealed in 15 s, f = 23.4037. Structure annealed in 15 s, f = 21.4637. Structure annealed in 15 s, f = 24.2546. Structure annealed in 15 s, f = 24.6581. Structure annealed in 15 s, f = 33.5314. Structure annealed in 15 s, f = 25.1513. Structure annealed in 15 s, f = 26.0096. Structure annealed in 15 s, f = 21.9763. Structure annealed in 15 s, f = 23.4134. Structure annealed in 15 s, f = 25.0431. Structure annealed in 15 s, f = 33.3167. Structure annealed in 15 s, f = 22.6444. Structure annealed in 15 s, f = 30.3725. Structure annealed in 15 s, f = 27.7733. Structure annealed in 15 s, f = 26.1093. Structure annealed in 15 s, f = 22.4473. Structure annealed in 15 s, f = 25.7620. Structure annealed in 15 s, f = 24.0969. Structure annealed in 15 s, f = 34.9815. Structure annealed in 15 s, f = 24.6481. Structure annealed in 15 s, f = 23.2155. Structure annealed in 15 s, f = 48.4377. Structure annealed in 15 s, f = 27.0329. Structure annealed in 15 s, f = 31.1433. Structure annealed in 15 s, f = 72.3946. Structure annealed in 15 s, f = 26.0901. Structure annealed in 15 s, f = 28.7578. Structure annealed in 15 s, f = 30.4257. Structure annealed in 15 s, f = 64.3595. Structure annealed in 15 s, f = 25.5425. Structure annealed in 15 s, f = 23.7305. Structure annealed in 15 s, f = 22.3175. Structure annealed in 15 s, f = 28.1880. Structure annealed in 15 s, f = 24.2940. Structure annealed in 15 s, f = 65.7039. Structure annealed in 13 s, f = 25.5535. Structure annealed in 13 s, f = 21.8798. Structure annealed in 13 s, f = 23.1190. Structure annealed in 14 s, f = 28.0629. 100 structures finished in 74 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 20.86 60 35.8 1.34 2 7.8 0.26 8 113.5 13.87 2 21.21 59 35.4 1.34 3 7.0 0.27 7 116.8 16.37 3 21.46 68 36.5 1.34 4 7.4 0.23 9 111.8 16.03 4 21.51 70 36.6 1.29 4 7.5 0.26 11 125.9 14.94 5 21.64 65 35.4 1.34 7 8.2 0.29 9 123.2 15.97 6 21.72 67 37.5 1.33 4 7.6 0.24 9 119.9 15.37 7 21.86 68 35.9 1.33 5 8.8 0.23 8 117.5 16.72 8 21.88 69 37.6 1.32 4 7.9 0.24 11 118.9 13.83 9 21.98 69 37.7 1.34 4 9.5 0.25 6 104.0 14.32 10 22.01 65 36.9 1.35 2 9.1 0.31 8 108.2 13.73 11 22.16 64 37.8 1.33 5 7.8 0.24 7 105.5 17.23 12 22.32 63 36.4 1.32 7 8.2 0.24 6 114.4 14.86 13 22.36 69 37.4 1.29 5 7.9 0.25 11 129.0 14.55 14 22.38 67 36.9 1.31 3 8.2 0.26 8 100.6 14.06 15 22.45 64 37.1 1.38 4 8.3 0.26 7 133.1 17.65 16 22.51 68 37.6 1.30 3 8.0 0.30 8 98.2 14.90 17 22.64 63 37.0 1.33 2 8.2 0.24 9 115.9 15.22 18 22.76 69 37.9 1.30 6 9.6 0.24 6 117.2 14.37 19 23.12 67 37.4 1.31 5 8.7 0.25 7 118.8 15.29 20 23.22 68 37.7 1.29 4 9.5 0.26 12 139.1 13.89 Ave 22.10 66 36.9 1.32 4 8.3 0.26 8 116.6 15.16 +/- 0.60 3 0.8 0.02 1 0.7 0.02 2 10.2 1.14 Min 20.86 59 35.4 1.29 2 7.0 0.23 6 98.2 13.73 Max 23.22 70 37.9 1.38 7 9.6 0.31 12 139.1 17.65 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 42 9 4 1 (SER 88) 2 41 9 6 0 3 41 9 5 1 (SER 88) 4 39 12 4 1 (SER 88) 5 37 14 5 0 6 39 11 5 1 (SER 100) 7 37 10 8 1 (SER 88) 8 39 12 5 0 9 39 13 3 1 (SER 88) 10 40 12 4 0 11 39 12 5 0 12 36 13 6 1 (SER 100) 13 37 13 6 0 14 40 9 5 2 (VAL 84, SER 88) 15 38 12 5 1 (SER 88) 16 39 11 5 1 (SER 88) 17 41 10 5 0 18 41 9 5 1 (SER 100) 19 37 12 6 1 (SER 100) 20 36 15 4 1 (SER 88) all 69% 20% 9% 1% *** ERROR: Graphics file "ramachandran.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 19, 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 11, 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 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 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 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 18, MPI_COMM_WORLD) 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) 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 (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 (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 (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 (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 (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 (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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 00:19:09