09-Jan-2005 22:29:39 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, 1786 peaks, 1146 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 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, 1008 peaks, 579 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, 227 peaks, 107 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.peaks assigned integrated Peak list "./c13no.peaks" read, 1146 peaks, 1146 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1146 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 379 of 1146 peaks, 379 of 1146 assignments selected. Calibration function: 2.31E+06 * 1/d**6 323 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 562 of 1146 peaks, 562 of 1146 assignments selected. 562 of 1146 peaks, 562 of 1146 assignments selected. Calibration function: 4.01E+05 * 1/d**4 436 upper limits added, 42 at lower, 51 at upper limit, average 4.18 A. Calibration class: methyl 205 of 1146 peaks, 205 of 1146 assignments selected. Calibration function: 1.34E+05 * 1/d**4 184 upper limits added, 4 at lower, 12 at upper limit, average 4.97 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 943 upper limits, 943 assignments. - bc019267: distance delete 943 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, 107 peaks, 107 assignments. - bc019267: peaks set volume=abs(volume) Volume of 107 peaks set. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 107 peaks, 0 of 107 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 96 of 107 peaks, 96 of 107 assignments selected. 96 of 107 peaks, 96 of 107 assignments selected. Calibration function: 8.68E+05 * 1/d**4 83 upper limits added, 0 at lower, 50 at upper limit, average 7.22 A. Calibration class: methyl 11 of 107 peaks, 11 of 107 assignments selected. Calibration function: 2.89E+05 * 1/d**4 11 upper limits added, 0 at lower, 8 at upper limit, average 8.31 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 94 upper limits, 94 assignments. - bc019267: distance delete 94 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 943 upper limits, 943 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, 94 upper limits, 94 assignments. - bc019267: distance modify Number of modified constraints: 881 - 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 HB3 LEU 45 - HA1 GLY 49 15.75 Upper HA SER 63 - HN LYS+ 67 3.75 Upper HA LYS+ 73 - HN LYS+ 77 7.25 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 - 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 - QD TYR 59 18.75 Upper HB2 HIS 51 - HB2 LEU 66 9.00 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 HN ARG+ 52 - HG LEU 66 11.00 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 - HB2 LEU 66 9.00 Upper HA1 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 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 4.00 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 6.00 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 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 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 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 HB3 PHE 41 - QD1 LEU 50 5.00 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 9.00 Upper HN SER 72 - HN LYS+ 76 9.00 Upper HB2 SER 72 - HN LYS+ 76 9.00 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 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 HG12 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 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 HG LEU 66 - QD PHE 70 12.25 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 HG LEU 66 - QE PHE 70 12.25 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 60 10.25 Upper HA2 GLY 49 - QE TYR 59 5.00 Upper HB2 ARG+ 52 - QE TYR 59 18.75 Upper HG2 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 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 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 12.25 Upper QQD LEU 66 - QD PHE 70 12.25 Upper QQD LEU 66 - QE PHE 70 12.25 Upper QQD LEU 66 - HZ PHE 70 12.25 Upper QB PHE 70 - QB HIS 75 0.00 Upper QB SER 72 - HN LYS+ 76 9.00 Upper HN LYS+ 73 - QB LYS+ 77 7.25 Upper QG LYS+ 73 - HN LYS+ 77 7.25 Upper QE LYS+ 73 - QG LYS+ 77 7.25 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, 881 upper limits, 881 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 235 299 192 155 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 15 s, f = 27.8496. Structure annealed in 15 s, f = 27.8647. Structure annealed in 15 s, f = 59.4944. Structure annealed in 15 s, f = 29.5039. Structure annealed in 15 s, f = 34.2687. Structure annealed in 15 s, f = 28.8687. Structure annealed in 15 s, f = 53.7790. Structure annealed in 15 s, f = 31.1092. Structure annealed in 15 s, f = 55.0793. Structure annealed in 15 s, f = 39.7044. Structure annealed in 15 s, f = 76.0872. Structure annealed in 15 s, f = 27.7711. Structure annealed in 15 s, f = 28.2815. Structure annealed in 15 s, f = 24.7123. Structure annealed in 15 s, f = 26.4524. Structure annealed in 14 s, f = 25.4397. Structure annealed in 15 s, f = 31.2487. Structure annealed in 15 s, f = 27.1955. Structure annealed in 15 s, f = 31.5618. Structure annealed in 15 s, f = 51.7838. Structure annealed in 15 s, f = 31.6036. Structure annealed in 15 s, f = 66.1472. Structure annealed in 15 s, f = 24.2632. Structure annealed in 15 s, f = 26.5095. Structure annealed in 14 s, f = 25.4451. Structure annealed in 15 s, f = 69.7654. Structure annealed in 15 s, f = 29.7474. Structure annealed in 15 s, f = 31.2297. Structure annealed in 15 s, f = 27.8669. Structure annealed in 15 s, f = 26.9267. Structure annealed in 15 s, f = 30.7756. Structure annealed in 15 s, f = 65.5064. Structure annealed in 15 s, f = 59.7358. Structure annealed in 15 s, f = 26.0885. Structure annealed in 15 s, f = 47.7898. Structure annealed in 15 s, f = 25.8915. Structure annealed in 15 s, f = 49.7049. Structure annealed in 15 s, f = 27.8805. Structure annealed in 15 s, f = 31.8560. Structure annealed in 15 s, f = 28.3117. Structure annealed in 15 s, f = 25.8167. Structure annealed in 15 s, f = 25.7952. Structure annealed in 15 s, f = 24.7517. Structure annealed in 15 s, f = 63.7267. Structure annealed in 15 s, f = 25.3253. Structure annealed in 15 s, f = 25.1512. Structure annealed in 15 s, f = 26.6054. Structure annealed in 15 s, f = 25.2697. Structure annealed in 14 s, f = 41.7268. Structure annealed in 15 s, f = 29.0399. Structure annealed in 15 s, f = 25.6892. Structure annealed in 15 s, f = 24.0485. Structure annealed in 15 s, f = 25.8742. Structure annealed in 15 s, f = 81.5880. Structure annealed in 15 s, f = 30.6231. Structure annealed in 15 s, f = 25.3064. Structure annealed in 15 s, f = 26.4209. Structure annealed in 15 s, f = 25.7485. Structure annealed in 15 s, f = 32.3293. Structure annealed in 15 s, f = 36.2515. Structure annealed in 14 s, f = 24.9510. Structure annealed in 15 s, f = 71.1300. Structure annealed in 15 s, f = 39.0189. Structure annealed in 15 s, f = 27.9333. Structure annealed in 15 s, f = 25.8168. Structure annealed in 15 s, f = 27.2765. Structure annealed in 15 s, f = 31.1845. Structure annealed in 15 s, f = 39.5767. Structure annealed in 15 s, f = 27.0091. Structure annealed in 15 s, f = 69.7767. Structure annealed in 15 s, f = 25.6420. Structure annealed in 15 s, f = 32.2237. Structure annealed in 14 s, f = 26.2951. Structure annealed in 15 s, f = 28.1338. Structure annealed in 15 s, f = 29.8004. Structure annealed in 15 s, f = 29.0045. Structure annealed in 15 s, f = 44.9023. Structure annealed in 15 s, f = 62.0234. Structure annealed in 15 s, f = 27.5923. Structure annealed in 15 s, f = 25.9547. Structure annealed in 15 s, f = 40.3980. Structure annealed in 15 s, f = 64.1348. Structure annealed in 15 s, f = 25.3362. Structure annealed in 15 s, f = 28.4974. Structure annealed in 14 s, f = 27.3320. Structure annealed in 15 s, f = 27.2935. Structure annealed in 15 s, f = 69.6814. Structure annealed in 15 s, f = 28.9961. Structure annealed in 15 s, f = 25.3755. Structure annealed in 15 s, f = 24.9703. Structure annealed in 15 s, f = 34.0124. Structure annealed in 15 s, f = 65.2525. Structure annealed in 15 s, f = 28.5205. Structure annealed in 15 s, f = 26.2471. Structure annealed in 15 s, f = 25.5197. Structure annealed in 15 s, f = 50.6519. Structure annealed in 13 s, f = 25.7778. Structure annealed in 13 s, f = 28.7615. Structure annealed in 13 s, f = 26.9644. Structure annealed in 13 s, f = 27.0426. 100 structures finished in 134 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 24.05 59 36.6 2.02 3 6.4 0.24 5 103.4 10.00 2 24.26 58 36.8 2.02 3 6.5 0.26 5 102.5 9.70 3 24.71 60 36.7 2.00 5 7.2 0.26 5 109.1 9.67 4 24.75 56 36.9 2.03 3 6.6 0.25 5 102.1 10.10 5 24.95 67 38.0 2.03 4 7.2 0.29 7 102.7 9.77 6 24.97 60 37.4 2.01 4 7.8 0.27 11 123.6 9.61 7 25.15 61 36.9 2.00 3 5.9 0.27 7 113.4 9.74 8 25.27 58 37.0 2.01 3 7.8 0.23 9 115.3 9.69 9 25.31 58 37.3 2.01 7 8.4 0.30 6 101.0 9.79 10 25.33 65 36.8 2.01 7 8.1 0.35 9 128.2 10.66 11 25.34 67 37.4 2.00 4 8.1 0.21 7 94.0 9.89 12 25.38 58 37.9 1.99 2 7.0 0.23 6 107.6 10.80 13 25.44 59 37.4 2.00 3 8.4 0.26 10 116.1 9.62 14 25.45 65 37.9 2.00 6 7.9 0.29 7 100.6 9.81 15 25.52 63 38.4 2.01 5 7.3 0.25 7 107.5 9.89 16 25.64 58 37.7 2.02 2 7.9 0.23 9 115.7 9.34 17 25.69 66 37.8 1.99 4 8.8 0.27 7 106.6 10.66 18 25.75 66 37.9 2.00 5 8.2 0.27 8 104.6 9.77 19 25.78 62 38.8 1.99 2 8.2 0.28 6 100.1 9.35 20 25.80 62 38.2 2.00 6 7.9 0.26 8 124.3 12.66 Ave 25.23 61 37.5 2.01 4 7.6 0.26 7 108.9 10.03 +/- 0.47 3 0.6 0.01 2 0.8 0.03 2 8.9 0.72 Min 24.05 56 36.6 1.99 2 5.9 0.21 5 94.0 9.34 Max 25.80 67 38.8 2.03 7 8.8 0.35 11 128.2 12.66 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 41 12 3 0 2 41 11 4 0 3 39 11 6 0 4 40 8 6 2 (SER 88, SER 100) 5 41 12 3 0 6 42 9 5 0 7 36 14 5 1 (SER 100) 8 42 8 4 2 (VAL 84, MET 98) 9 38 13 4 1 (VAL 84) 10 38 13 4 1 (VAL 84) 11 36 11 9 0 12 42 6 6 2 (MET 98, SER 100) 13 38 12 6 0 14 39 11 5 1 (SER 88) 15 40 12 3 1 (SER 88) 16 39 9 8 0 17 35 16 5 0 18 37 12 6 1 (SER 100) 19 36 15 3 2 (VAL 84, SER 88) 20 38 13 4 1 (SER 100) 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 10, 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) MPI_Recv: process in local group is dead (rank 12, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 8, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, 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 (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, 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 (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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 09-Jan-2005 22:32:37