18-Jan-2005 14:53:44 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, 680 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 1793 peaks, 1115 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 75 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 37 1.983 1.986 0.324 7 HB3 PRO 43 2.027 2.016 0.279 3 HG3 PRO 43 2.023 2.028 0.101 10 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 4 10 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 408 1 0.322 HB3 PRO 37 653 2 0.324 HB3 PRO 37 711 1 0.062 HB3 ARG+ 78 711 2 0.062 HB3 ARG+ 78 763 1 0.279 HB3 PRO 43 765 1 -0.101 HG3 PRO 43 768 2 -0.067 HG3 PRO 46 1130 1 -0.044 QD2 LEU 82 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 1457 2 0.062 HB3 ARG+ 78 1514 1 0.032 QD PHE 70 1683 1 -0.044 QD2 LEU 82 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1850 2 0.318 HB3 PRO 37 2328 1 0.033 HN GLU- 85 2328 2 0.150 HB3 GLU- 85 2329 1 0.157 HB3 GLU- 85 2329 2 0.150 HB3 GLU- 85 2331 2 0.150 HB3 GLU- 85 2336 2 0.131 HB2 ARG+ 78 2337 2 0.131 HB2 ARG+ 78 26 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 680 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 999 peaks, 543 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 12 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 302 1 -0.036 HB3 LYS+ 73 471 1 -0.034 HA CYS 56 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 535 1 -0.035 QD2 LEU 82 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 667 1 -0.035 HB3 LEU 82 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 13 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 680 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 228 peaks, 116 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HB2 HIS 75 2.968 2.945 0.042 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 52 1 -0.042 HB2 HIS 75 98 1 -0.072 HG3 PRO 46 2 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 680 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1115 peaks, 1115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1115 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 37 1.983 2.143 0.324 6 HB3 PRO 43 2.027 2.016 0.279 3 HG3 PRO 43 2.023 2.028 0.101 10 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.250 0.033 2 HB3 GLU- 85 1.752 1.902 0.157 4 10 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 383 of 1115 peaks, 383 of 1115 assignments selected. Calibration function: 3.00E+06 * 1/d**6 327 upper limits added, 2 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 537 of 1115 peaks, 537 of 1115 assignments selected. 537 of 1115 peaks, 537 of 1115 assignments selected. Calibration function: 5.21E+05 * 1/d**4 410 upper limits added, 24 at lower, 80 at upper limit, average 4.46 A. Calibration class: methyl 195 of 1115 peaks, 195 of 1115 assignments selected. Calibration function: 1.74E+05 * 1/d**4 174 upper limits added, 2 at lower, 23 at upper limit, average 5.15 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 911 upper limits, 911 assignments. - bc019267: distance delete 911 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 542 peaks, 542 assignments. - bc019267: peaks set volume=abs(volume) Volume of 542 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 8 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 12 shifts with spread larger than tolerance. - bc019267: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 401 of 542 peaks, 401 of 542 assignments selected. Calibration function: 7.00E+06 * 1/d**6 331 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 96 of 542 peaks, 96 of 542 assignments selected. 96 of 542 peaks, 96 of 542 assignments selected. Calibration function: 1.22E+06 * 1/d**4 91 upper limits added, 0 at lower, 27 at upper limit, average 5.10 A. Calibration class: methyl 45 of 542 peaks, 45 of 542 assignments selected. Calibration function: 4.05E+05 * 1/d**4 45 upper limits added, 0 at lower, 13 at upper limit, average 5.74 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 467 upper limits, 467 assignments. - bc019267: distance delete 467 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 8 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 12 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 116 peaks, 116 assignments. - bc019267: peaks set volume=abs(volume) Volume of 116 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 116 peaks, 0 of 116 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 101 of 116 peaks, 101 of 116 assignments selected. 101 of 116 peaks, 101 of 116 assignments selected. Calibration function: 1.74E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.55 A. Calibration class: methyl 15 of 116 peaks, 15 of 116 assignments selected. Calibration function: 5.79E+04 * 1/d**4 15 upper limits added, 0 at lower, 0 at upper limit, average 6.04 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 100 upper limits, 100 assignments. - bc019267: distance delete 100 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 911 upper limits, 911 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 467 upper limits, 467 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 100 upper limits, 100 assignments. - bc019267: distance modify Number of modified constraints: 733 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA2 GLY 49 14.25 Upper HG13 ILE 61 - HD22 ASN 65 13.25 Upper HG12 ILE 61 - HD21 ASN 65 13.25 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.00 Upper HB2 ARG+ 52 - HB3 TYR 59 20.00 Upper HG3 PRO 46 - HB3 TYR 59 15.00 Upper HB3 PRO 46 - HB3 TYR 59 15.00 Upper HB3 PRO 46 - HB2 TYR 59 15.00 Upper HB3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 ARG+ 52 - QD TYR 59 20.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG3 ARG+ 52 - QE TYR 59 20.00 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 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 HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HB2 CYS 53 - HG LEU 66 10.00 Upper HB3 CYS 53 - HG LEU 66 10.00 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper QD1 LEU 45 - QE TYR 59 14.50 Upper QD2 LEU 45 - QE TYR 59 14.50 Upper QD2 LEU 45 - QD TYR 59 14.50 Upper QD2 LEU 45 - HA1 GLY 49 14.25 Upper HE1 HIS 75 - QD1 LEU 79 7.00 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HN SER 72 - HN LYS+ 76 3.50 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HN ARG+ 52 - QD TYR 59 20.00 Upper HN CYS 53 - QE PHE 60 11.50 Upper HN CYS 53 - HG LEU 66 10.00 Upper HN CYS 53 - QD PHE 60 11.50 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD21 ASN 65 13.25 Upper HG12 ILE 61 - HD22 ASN 65 13.25 Upper QD1 ILE 61 - HD21 ASN 65 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.25 Upper QE PHE 70 - HE1 HIS 75 3.50 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 69 - HB2 HIS 75 3.50 Upper HE1 HIS 69 - HB3 HIS 75 3.50 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HB3 LEU 45 - QD TYR 59 14.50 Upper HB2 LEU 45 - QD TYR 59 14.50 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 11.75 Upper QD PHE 60 - HB2 LEU 66 11.75 Upper QD PHE 60 - HN ASN 65 11.00 Upper HA CYS 53 - QD PHE 70 7.00 Upper QD PHE 70 - HE1 HIS 75 3.50 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper HG LEU 66 - QD PHE 70 10.75 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HD2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HG2 ARG+ 52 - QE TYR 59 20.00 Upper HB3 CYS 53 - HZ PHE 60 11.50 Upper HA PHE 70 - HD2 HIS 75 3.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD2 LEU 79 7.00 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 2.75 Upper HD2 HIS 75 - QD2 LEU 79 7.00 Upper HD2 HIS 75 - QD1 LEU 79 7.00 Upper QB PRO 37 - QD PRO 43 1.00 Upper QG PRO 37 - QD PRO 43 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 14.50 Upper QB LEU 45 - HN GLY 49 14.25 Upper QB LEU 45 - QA GLY 49 14.25 Upper HB2 LEU 45 - HA2 GLY 49 14.25 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 QB LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - HN GLY 49 14.25 Upper QQD LEU 45 - QA GLY 49 14.25 Upper QD1 LEU 45 - HA1 GLY 49 14.25 Upper QD1 LEU 45 - HA2 GLY 49 14.25 Upper QQD LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - QE TYR 59 14.50 Upper QB PRO 46 - QB TYR 59 15.00 Upper HB2 PRO 46 - HB2 TYR 59 15.00 Upper HB2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QB TYR 59 15.00 Upper HG2 PRO 46 - HB2 TYR 59 15.00 Upper HG2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QD TYR 59 15.00 Upper QA GLY 49 - QD TYR 59 6.00 Upper QA GLY 49 - QE TYR 59 6.00 Upper HN HIS 51 - QB PHE 60 4.50 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 HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 10.50 Upper QB ARG+ 52 - QB TYR 59 20.00 Upper HB3 ARG+ 52 - HB2 TYR 59 20.00 Upper HB3 ARG+ 52 - HB3 TYR 59 20.00 Upper QB ARG+ 52 - QD TYR 59 20.00 Upper QB ARG+ 52 - QE TYR 59 20.00 Upper QG ARG+ 52 - QE TYR 59 20.00 Upper QD ARG+ 52 - QE TYR 59 20.00 Upper HN CYS 53 - QQD LEU 66 10.00 Upper HA CYS 53 - QQD LEU 66 10.00 Upper QB CYS 53 - HN ALA 57 6.00 Upper QB CYS 53 - QE PHE 60 11.50 Upper QB CYS 53 - HZ PHE 60 11.50 Upper QB CYS 53 - QQD LEU 66 10.00 Upper HB2 CYS 53 - QD2 LEU 66 10.00 Upper HB3 CYS 53 - QD2 LEU 66 10.00 Upper QB CYS 53 - QD PHE 70 7.00 Upper QB CYS 53 - QE PHE 70 7.00 Upper QB CYS 53 - HZ PHE 70 7.00 Upper QB PHE 60 - HN LEU 66 11.75 Upper QB PHE 60 - QQD LEU 66 11.75 Upper QD PHE 60 - QB LEU 66 11.75 Upper QD PHE 60 - QQD LEU 66 11.75 Upper QE PHE 60 - QQD LEU 66 11.75 Upper HN ILE 61 - QB ASN 65 13.25 Upper QG2 ILE 61 - QD2 ASN 65 13.25 Upper QD1 ILE 61 - QD2 ASN 65 13.25 Upper QB LEU 66 - HZ PHE 70 10.75 Upper QQD LEU 66 - QD PHE 70 10.75 Upper QQD LEU 66 - QE PHE 70 10.75 Upper QQD LEU 66 - HZ PHE 70 10.75 Upper HE1 HIS 69 - QB HIS 75 3.50 Upper QB SER 72 - HN LYS+ 76 3.50 Upper QG LYS+ 73 - HN LYS+ 77 2.50 Upper QE LYS+ 73 - QG LYS+ 77 2.50 Upper HD2 HIS 75 - QQD LEU 79 7.00 Upper HE1 HIS 75 - QQD LEU 79 7.00 Upper QB GLN 81 - HA GLN 89 1.00 Upper QG GLN 81 - HA GLN 89 1.00 Upper QB TYR 87 - QB GLU- 91 3.50 Upper QB TYR 87 - QB ALA 92 2.75 Upper QD TYR 87 - QB GLU- 91 3.50 Upper QE TYR 87 - QB GLU- 91 3.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 733 upper limits, 733 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 65 constraints for 65 angles. - bc019267: distance stat Residue intra short med long Total 227 218 168 120 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 0.708309. Structure annealed in 12 s, f = 1.30839. Structure annealed in 13 s, f = 1.97434. Structure annealed in 13 s, f = 0.716878. Structure annealed in 13 s, f = 1.45703. Structure annealed in 13 s, f = 3.42419. Structure annealed in 13 s, f = 0.698787. Structure annealed in 13 s, f = 1.41989. Structure annealed in 13 s, f = 0.903860. Structure annealed in 13 s, f = 0.909815. Structure annealed in 13 s, f = 0.229665. Structure annealed in 13 s, f = 0.372181. Structure annealed in 13 s, f = 0.968838. Structure annealed in 13 s, f = 0.291535. Structure annealed in 13 s, f = 0.557175. Structure annealed in 13 s, f = 0.652314. Structure annealed in 13 s, f = 0.658920. Structure annealed in 13 s, f = 0.954984. Structure annealed in 13 s, f = 1.04261. Structure annealed in 13 s, f = 0.339897. Structure annealed in 13 s, f = 1.13656. Structure annealed in 13 s, f = 0.486838. Structure annealed in 13 s, f = 0.576344. Structure annealed in 13 s, f = 1.21445. Structure annealed in 13 s, f = 0.789124. Structure annealed in 14 s, f = 0.416062. Structure annealed in 13 s, f = 0.744415. Structure annealed in 13 s, f = 0.727282. Structure annealed in 13 s, f = 1.07377. Structure annealed in 13 s, f = 0.716647. Structure annealed in 13 s, f = 0.905638. Structure annealed in 13 s, f = 1.09202. Structure annealed in 13 s, f = 0.437916. Structure annealed in 13 s, f = 0.492858. Structure annealed in 13 s, f = 0.530138. Structure annealed in 13 s, f = 1.10768. Structure annealed in 13 s, f = 0.859573. Structure annealed in 13 s, f = 1.32871. Structure annealed in 13 s, f = 1.00807. Structure annealed in 13 s, f = 0.800087. Structure annealed in 12 s, f = 1.07756. Structure annealed in 12 s, f = 1.46390. Structure annealed in 12 s, f = 2.30218. Structure annealed in 12 s, f = 0.552541. Structure annealed in 13 s, f = 2.08531. Structure annealed in 13 s, f = 0.548832. Structure annealed in 13 s, f = 2.03581. Structure annealed in 13 s, f = 3.22281. Structure annealed in 13 s, f = 0.749689. Structure annealed in 13 s, f = 1.03096. Structure annealed in 12 s, f = 0.899905. Structure annealed in 13 s, f = 2.12777. Structure annealed in 13 s, f = 0.732590. Structure annealed in 12 s, f = 0.985439. Structure annealed in 13 s, f = 0.824343. Structure annealed in 13 s, f = 0.853795. Structure annealed in 13 s, f = 0.863354. Structure annealed in 13 s, f = 0.723147. Structure annealed in 13 s, f = 1.64473. Structure annealed in 13 s, f = 1.24189. Structure annealed in 12 s, f = 1.35692. Structure annealed in 12 s, f = 0.534623. Structure annealed in 13 s, f = 0.890501. Structure annealed in 13 s, f = 1.40384. Structure annealed in 13 s, f = 0.529211. Structure annealed in 13 s, f = 0.604481. Structure annealed in 13 s, f = 0.741640. Structure annealed in 13 s, f = 1.15926. Structure annealed in 13 s, f = 0.878106. Structure annealed in 13 s, f = 0.700935. Structure annealed in 13 s, f = 1.14533. Structure annealed in 12 s, f = 2.27579. Structure annealed in 13 s, f = 1.07699. Structure annealed in 13 s, f = 0.652513. Structure annealed in 13 s, f = 0.943290. Structure annealed in 13 s, f = 0.974658. Structure annealed in 13 s, f = 0.833461. Structure annealed in 13 s, f = 2.58006. Structure annealed in 12 s, f = 0.895044. Structure annealed in 13 s, f = 0.561158. Structure annealed in 12 s, f = 1.10649. Structure annealed in 13 s, f = 0.318204. Structure annealed in 13 s, f = 0.725958.MPI_Recv: process in local group is dead (rank 5, 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 6, MPI_COMM_WORLD) Structure annealed in 13 s, f = 1.12402. Structure annealed in 13 s, f = 1.10672. Structure annealed in 12 s, f = 1.33293. Structure annealed in 13 s, f = 4.65425. Structure annealed in 13 s, f = 0.794432. Structure annealed in 13 s, f = 0.858688. Structure annealed in 13 s, f = 1.04905. Structure annealed in 12 s, f = 1.24927. Structure annealed in 13 s, f = 1.27656. Structure annealed in 13 s, f = 1.44201. Structure annealed in 13 s, f = 1.03093. Structure annealed in 13 s, f = 1.18941. Structure annealed in 13 s, f = 0.640598. Structure annealed in 13 s, f = 0.746036. Structure annealed in 13 s, f = 1.02730. Structure annealed in 13 s, f = 1.03687. Structure annealed in 13 s, f = 0.934367. 100 structures finished in 131 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 0.23 0 1.6 0.18 0 0.8 0.11 0 12.4 2.80 2 0.29 0 2.5 0.17 0 0.8 0.06 0 14.0 2.69 3 0.32 0 2.4 0.18 0 1.1 0.11 0 8.8 2.39 4 0.34 0 2.5 0.19 0 1.2 0.10 0 20.1 2.85 5 0.37 1 2.3 0.23 0 1.2 0.11 0 13.1 2.96 6 0.42 1 2.7 0.23 0 1.3 0.12 0 11.4 2.53 7 0.44 1 3.1 0.25 0 1.1 0.10 0 11.7 2.77 8 0.49 1 2.8 0.24 0 1.5 0.14 0 15.8 4.03 9 0.49 2 3.2 0.30 0 1.2 0.11 0 12.8 2.21 10 0.53 1 3.3 0.21 0 1.8 0.12 0 13.5 3.95 11 0.53 1 3.3 0.31 0 1.4 0.09 0 12.6 2.69 12 0.53 3 2.5 0.30 0 1.4 0.12 0 12.9 2.74 13 0.55 0 3.4 0.19 0 1.9 0.09 0 22.6 3.09 14 0.55 2 3.2 0.28 0 1.5 0.13 0 13.7 3.13 15 0.56 3 3.4 0.29 0 1.2 0.08 0 20.1 3.25 16 0.56 2 3.2 0.31 0 0.8 0.12 0 12.1 2.99 17 0.58 1 3.5 0.24 0 1.6 0.14 0 20.9 3.27 18 0.60 2 3.5 0.22 0 2.2 0.11 0 19.5 4.00 19 0.64 2 3.3 0.44 0 1.1 0.07 0 11.4 3.00 20 0.65 4 3.5 0.29 0 1.6 0.12 0 15.6 3.45 Ave 0.48 1 3.0 0.25 0 1.3 0.11 0 14.7 3.04 +/- 0.12 1 0.5 0.06 0 0.4 0.02 0 3.7 0.49 Min 0.23 0 1.6 0.17 0 0.8 0.06 0 8.8 2.21 Max 0.65 4 3.5 0.44 0 2.2 0.14 0 22.6 4.03 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 39 15 1 1 (SER 100) 2 44 9 2 1 (MET 98) 3 42 10 4 0 4 42 11 1 2 (ASP- 42, GLU- 85) 5 38 15 2 1 (VAL 84) 6 40 13 2 1 (GLU- 85) 7 40 13 3 0 8 41 12 3 0 9 40 13 2 1 (PHE 41) 10 38 15 2 1 (GLU- 85) 11 41 11 4 0 12 41 10 4 1 (SER 100) 13 38 14 2 2 (GLU- 40, GLU- 85) 14 41 10 2 3 (VAL 84, SER 88, SER 100) 15 39 10 7 0 16 41 12 2 1 (SER 100) 17 42 12 0 2 (PHE 41, GLU- 85) 18 40 11 5 0 19 39 14 1 2 (GLU- 85, SER 88) 20 43 8 5 0 all 72% 21% 5% 2% *** ERROR: Cannot open input plot file "rama.grf". *** FATAL ERROR: Program aborted. Rank (5, MPI_COMM_WORLD): Call stack within LAM: Rank (5, MPI_COMM_WORLD): - MPI_Recv() Rank (5, MPI_COMM_WORLD): - MPI_Bcast() Rank (5, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) Rank (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() 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 (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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 18-Jan-2005 14:56:32