10-Jan-2005 14:11:17 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, 662 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 152. Peak list "c13no.peaks" read, 1795 peaks, 1093 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 CA ALA 39 53.729 52.873 0.856 6 CB ALA 39 19.566 60.965 41.399 6 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HE1 HIS 75 8.349 8.301 0.049 2 HN ARG+ 78 7.534 7.539 0.031 6 6 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 1514 1 0.032 QD PHE 70 1561 3 41.399 CB ALA 39 1562 3 41.399 CB ALA 39 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 2202 1 -0.049 HE1 HIS 75 2303 1 -0.047 HE1 HIS 75 2311 1 0.031 HN ARG+ 78 2313 3 -0.856 CA ALA 39 2314 3 -0.856 CA ALA 39 2315 3 -0.856 CA ALA 39 2316 3 -0.856 CA ALA 39 2317 3 -0.856 CA ALA 39 2318 3 -0.856 CA ALA 39 2325 3 41.399 CB ALA 39 2326 3 41.399 CB ALA 39 2327 3 41.399 CB ALA 39 23 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 662 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1004 peaks, 545 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LYS+ 73 1.948 1.930 0.036 2 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 0.045 HA ALA 95 302 1 -0.036 HB3 LYS+ 73 3 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 662 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.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, 662 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1092 peaks, 1092 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1092 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CA ALA 39 53.729 52.873 0.856 4 CB ALA 39 19.566 60.965 41.399 3 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HE1 HIS 75 8.349 8.301 0.049 2 HN ARG+ 78 7.534 7.539 0.031 6 6 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 358 of 1092 peaks, 358 of 1092 assignments selected. Calibration function: 2.42E+06 * 1/d**6 303 upper limits added, 3 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 533 of 1092 peaks, 533 of 1092 assignments selected. 533 of 1092 peaks, 533 of 1092 assignments selected. Calibration function: 4.20E+05 * 1/d**4 408 upper limits added, 36 at lower, 54 at upper limit, average 4.25 A. Calibration class: methyl 201 of 1092 peaks, 201 of 1092 assignments selected. Calibration function: 1.40E+05 * 1/d**4 178 upper limits added, 3 at lower, 11 at upper limit, average 4.98 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 889 upper limits, 889 assignments. - bc019267: distance delete 889 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 545 peaks, 545 assignments. - bc019267: peaks set volume=abs(volume) Volume of 545 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LYS+ 73 1.948 1.930 0.036 2 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 3 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 398 of 545 peaks, 398 of 545 assignments selected. Calibration function: 4.93E+06 * 1/d**6 327 upper limits added, 0 at lower, 0 at upper limit, average 3.41 A. Calibration class: side-chain 104 of 545 peaks, 104 of 545 assignments selected. 104 of 545 peaks, 104 of 545 assignments selected. Calibration function: 8.57E+05 * 1/d**4 99 upper limits added, 3 at lower, 17 at upper limit, average 4.83 A. Calibration class: methyl 43 of 545 peaks, 43 of 545 assignments selected. Calibration function: 2.86E+05 * 1/d**4 43 upper limits added, 0 at lower, 6 at upper limit, average 5.45 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 469 upper limits, 469 assignments. - bc019267: distance delete 469 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LYS+ 73 1.948 1.930 0.036 2 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 3 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.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, 889 upper limits, 889 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 469 upper limits, 469 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: 780 - 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 3.50 Upper HB3 LEU 45 - HA1 GLY 49 15.75 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 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 - QD 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 11.75 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 - 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 HB3 ARG+ 52 - QE TYR 59 18.75 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper 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 - HZ PHE 70 5.00 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB2 CYS 53 - QD PHE 70 5.00 Upper QD2 LEU 54 - HB3 LEU 82 9.00 Upper HG LEU 45 - QD2 LEU 50 11.75 Upper HG LEU 45 - QD1 LEU 50 11.75 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 54 - HB2 LEU 82 9.00 Upper QD2 LEU 54 - HD2 ARG+ 78 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 QD1 ILE 61 - HD22 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 - HD2 ARG+ 78 5.50 Upper HB3 SER 72 - HN LYS+ 76 6.50 Upper HN SER 72 - HN LYS+ 76 6.50 Upper HB2 SER 72 - HN LYS+ 76 6.50 Upper HN ARG+ 52 - HA TYR 59 18.75 Upper HN CYS 53 - HN ARG+ 58 7.00 Upper HB2 LEU 45 - HN GLY 49 15.75 Upper QD TYR 87 - HN VAL 102 7.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 10.50 Upper HG LEU 54 - HN LEU 82 9.00 Upper HG LEU 45 - HN LEU 50 11.75 Upper HB3 CYS 53 - HN ARG+ 58 7.00 Upper HN ARG+ 52 - 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 HB3 TYR 87 - HN VAL 102 7.00 Upper QD1 ILE 61 - HD21 ASN 65 14.50 Upper QE PHE 70 - HE1 HIS 75 3.00 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 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 3.00 Upper HB3 CYS 53 - QD PHE 70 5.00 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 HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HZ PHE 70 2.00 Upper HB3 CYS 53 - HZ PHE 70 5.00 Upper HB2 CYS 53 - HZ PHE 60 10.25 Upper HD2 ARG+ 52 - QE TYR 59 18.75 Upper HB2 ARG+ 52 - QE TYR 59 18.75 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 QB ALA 55 - HE1 HIS 75 0.00 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 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 11.75 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HE1 HIS 69 - QQD LEU 79 0.00 Upper HA PHE 70 - QB HIS 75 3.00 Upper QB PHE 70 - QB HIS 75 3.00 Upper QB SER 72 - HN LYS+ 76 6.50 Upper QG LYS+ 73 - HN LYS+ 77 4.00 Upper QE LYS+ 73 - QG LYS+ 77 4.00 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, 780 upper limits, 780 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 234 213 177 156 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 14 s, f = 10.9035. Structure annealed in 14 s, f = 6.92124. Structure annealed in 14 s, f = 7.85931. Structure annealed in 14 s, f = 6.51868. Structure annealed in 14 s, f = 9.65895. Structure annealed in 14 s, f = 5.53708. Structure annealed in 14 s, f = 31.5707. Structure annealed in 14 s, f = 4.91330. Structure annealed in 14 s, f = 6.01806. Structure annealed in 14 s, f = 5.77705. Structure annealed in 14 s, f = 13.7104. Structure annealed in 14 s, f = 32.0793. Structure annealed in 14 s, f = 9.21048. Structure annealed in 15 s, f = 16.6841. Structure annealed in 14 s, f = 5.73510. Structure annealed in 14 s, f = 6.20747. Structure annealed in 14 s, f = 5.54378. Structure annealed in 14 s, f = 6.00496. Structure annealed in 15 s, f = 23.0154. Structure annealed in 14 s, f = 8.99065. Structure annealed in 14 s, f = 7.61568. Structure annealed in 14 s, f = 8.88364. Structure annealed in 14 s, f = 8.91716. Structure annealed in 14 s, f = 7.00427. Structure annealed in 14 s, f = 41.8348. Structure annealed in 14 s, f = 31.2970. Structure annealed in 14 s, f = 4.54925. Structure annealed in 14 s, f = 6.77079. Structure annealed in 14 s, f = 4.98641. Structure annealed in 14 s, f = 5.26178. Structure annealed in 14 s, f = 9.43039. Structure annealed in 14 s, f = 6.44169. Structure annealed in 14 s, f = 19.2541. Structure annealed in 14 s, f = 5.78307. Structure annealed in 14 s, f = 5.20677. Structure annealed in 14 s, f = 4.80747. Structure annealed in 14 s, f = 9.32297. Structure annealed in 14 s, f = 6.85240. Structure annealed in 14 s, f = 7.74886. Structure annealed in 14 s, f = 6.00037. Structure annealed in 14 s, f = 5.34632. Structure annealed in 14 s, f = 8.59614. Structure annealed in 14 s, f = 8.06813. Structure annealed in 14 s, f = 8.40523. Structure annealed in 14 s, f = 7.66867. Structure annealed in 14 s, f = 8.87093. Structure annealed in 14 s, f = 5.04678. Structure annealed in 14 s, f = 7.87092. Structure annealed in 14 s, f = 9.65240. Structure annealed in 14 s, f = 5.20278. Structure annealed in 14 s, f = 15.0627. Structure annealed in 14 s, f = 15.2131. Structure annealed in 14 s, f = 9.69174. Structure annealed in 14 s, f = 11.9969. Structure annealed in 14 s, f = 7.36072. Structure annealed in 14 s, f = 9.50009. Structure annealed in 14 s, f = 6.11824. Structure annealed in 14 s, f = 6.60588. Structure annealed in 14 s, f = 7.45550. Structure annealed in 14 s, f = 5.39181. Structure annealed in 14 s, f = 4.96745. Structure annealed in 14 s, f = 9.01291. Structure annealed in 14 s, f = 7.29021. Structure annealed in 15 s, f = 14.1605. Structure annealed in 14 s, f = 7.65880. Structure annealed in 14 s, f = 25.9047. Structure annealed in 14 s, f = 8.17421. Structure annealed in 14 s, f = 8.82442. Structure annealed in 14 s, f = 5.66469. Structure annealed in 14 s, f = 6.74983. Structure annealed in 14 s, f = 5.60467. Structure annealed in 14 s, f = 7.49832. Structure annealed in 14 s, f = 10.5616. Structure annealed in 14 s, f = 4.65474. Structure annealed in 14 s, f = 5.79849. Structure annealed in 14 s, f = 10.4522. Structure annealed in 14 s, f = 24.8630. Structure annealed in 14 s, f = 9.52853. Structure annealed in 14 s, f = 7.45488. Structure annealed in 14 s, f = 4.77880. Structure annealed in 14 s, f = 10.4521. Structure annealed in 14 s, f = 6.07454. Structure annealed in 14 s, f = 8.27550. Structure annealed in 14 s, f = 6.01504. Structure annealed in 14 s, f = 4.74189. Structure annealed in 14 s, f = 13.2874. Structure annealed in 14 s, f = 8.22572. Structure annealed in 15 s, f = 12.0849. Structure annealed in 14 s, f = 14.1269. Structure annealed in 14 s, f = 7.00000. Structure annealed in 14 s, f = 10.5338. Structure annealed in 14 s, f = 10.0055. Structure annealed in 14 s, f = 8.38906. Structure annealed in 15 s, f = 32.9503. Structure annealed in 14 s, f = 6.91707. Structure annealed in 14 s, f = 7.49804. Structure annealed in 14 s, f = 8.13991. Structure annealed in 14 s, f = 7.06589. Structure annealed in 14 s, f = 32.9295. Structure annealed in 14 s, f = 11.6382. 100 structures finished in 72 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 4.55 25 14.5 0.57 0 4.1 0.16 1 52.7 5.41 2 4.65 20 13.9 0.58 0 4.5 0.13 1 60.9 6.68 3 4.74 23 14.2 0.58 0 4.0 0.19 1 69.3 6.10 4 4.78 23 14.9 0.57 0 3.9 0.19 1 50.9 5.23 5 4.81 20 14.3 0.57 0 3.9 0.16 2 64.7 6.08 6 4.91 19 15.0 0.57 0 4.8 0.15 3 60.4 6.71 7 4.97 19 14.1 0.58 0 4.8 0.17 2 70.6 6.33 8 4.99 23 14.8 0.58 0 4.8 0.15 0 62.2 4.99 9 5.05 25 15.5 0.58 2 4.7 0.22 2 48.3 6.64 10 5.20 27 15.3 0.58 0 4.4 0.19 1 61.2 8.23 11 5.21 26 15.9 0.58 0 4.5 0.15 1 62.0 7.23 12 5.26 22 15.1 0.68 0 4.2 0.20 3 62.8 5.38 13 5.35 27 15.8 0.57 1 4.7 0.27 2 61.7 7.03 14 5.39 23 14.8 0.60 1 4.9 0.25 2 59.3 8.73 15 5.54 29 16.8 0.58 0 6.0 0.16 1 57.6 8.20 16 5.54 23 14.9 0.57 3 5.6 0.27 4 69.9 6.18 17 5.60 28 16.0 0.57 0 5.2 0.20 2 55.6 6.18 18 5.66 27 16.0 0.60 1 5.1 0.21 2 59.6 7.66 19 5.74 31 16.5 0.57 0 4.4 0.19 2 65.3 8.04 20 5.78 23 14.8 0.58 1 6.3 0.31 5 97.6 9.99 Ave 5.19 24 15.2 0.58 0 4.7 0.20 2 62.6 6.85 +/- 0.37 3 0.8 0.02 1 0.6 0.05 1 9.9 1.27 Min 4.55 19 13.9 0.57 0 3.9 0.13 0 48.3 4.99 Max 5.78 31 16.8 0.68 3 6.3 0.31 5 97.6 9.99 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 38 14 4 0 2 40 10 6 0 3 40 12 4 0 4 39 16 1 0 5 36 12 6 2 (GLU- 40, SER 88) 6 36 15 4 1 (GLU- 40) 7 39 10 6 1 (TYR 87) 8 40 9 5 2 (MET 98, SER 100) 9 40 10 5 1 (MET 98) 10 39 13 4 0 11 39 9 6 2 (GLU- 40, MET 98) 12 35 14 4 3 (GLU- 40, GLU- 85, SER 88) 13 37 12 7 0 14 37 14 4 1 (VAL 84) 15 37 16 3 0 16 39 13 4 0 17 38 9 8 1 (GLU- 40) 18 37 13 5 1 (MET 98) 19 41 10 4 1 (SER 88) 20 42 9 4 1 (SER 88) all 69% 21% 8% 2% *** ERROR: Cannot open input plot file "ramachandran.grf". *** FATAL ERROR: Program aborted. 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 19, MPI_COMM_WORLD) 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 13, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 21, 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 (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 16, 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() 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() MPI_Recv: process in local group is dead (rank 24, MPI_COMM_WORLD) 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() 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 (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 (16, MPI_COMM_WORLD): Call stack within LAM: Rank (16, MPI_COMM_WORLD): - MPI_Recv() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, 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 (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 (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 (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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 14:13:55