18-Jan-2005 15:50:14 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, 1800 peaks, 1124 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 CD PRO 37 51.741 50.925 0.816 4 HB3 PRO 37 1.983 1.986 0.318 5 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 7.577 0.032 4 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 11 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 408 3 -0.816 CD PRO 37 410 3 -0.779 CD 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 2452 3 -0.816 CD PRO 37 2453 3 -0.816 CD PRO 37 28 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, 1124 peaks, 1124 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1124 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.925 0.816 4 HB3 PRO 37 1.983 1.986 0.318 4 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 7.577 0.032 4 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 11 shifts with spread larger than tolerance. - bc019267: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 383 of 1124 peaks, 383 of 1124 assignments selected. Calibration function: 2.00E+06 * 1/d**6 327 upper limits added, 7 at lower, 0 at upper limit, average 3.31 A. Calibration class: side-chain 544 of 1124 peaks, 544 of 1124 assignments selected. 544 of 1124 peaks, 544 of 1124 assignments selected. Calibration function: 3.47E+05 * 1/d**4 416 upper limits added, 36 at lower, 38 at upper limit, average 4.14 A. Calibration class: methyl 197 of 1124 peaks, 197 of 1124 assignments selected. Calibration function: 1.16E+05 * 1/d**4 176 upper limits added, 6 at lower, 7 at upper limit, average 4.82 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 919 upper limits, 919 assignments. - bc019267: distance delete 919 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 400 of 542 peaks, 400 of 542 assignments selected. Calibration function: 7.00E+06 * 1/d**6 330 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 97 of 542 peaks, 97 of 542 assignments selected. 97 of 542 peaks, 97 of 542 assignments selected. Calibration function: 1.22E+06 * 1/d**4 92 upper limits added, 0 at lower, 28 at upper limit, average 5.11 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, 919 upper limits, 919 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 Too restrictive distance constraints: limit dmin dmax Upper HA ASP- 36 - HG2 PRO 37 4.14 4.24 6.05 Number of modified constraints: 796 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA2 GLY 49 14.25 Upper HG12 ILE 61 - HD22 ASN 65 16.75 Upper HG13 ILE 61 - HD22 ASN 65 16.75 Upper HG12 ILE 61 - HD21 ASN 65 16.75 Upper HG13 ILE 61 - HD21 ASN 65 16.75 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.25 Upper HB2 ARG+ 52 - HB3 TYR 59 20.25 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 HB2 CYS 56 - HE1 HIS 69 2.00 Upper HB2 ARG+ 52 - QE TYR 59 20.25 Upper HB2 ARG+ 52 - QD TYR 59 20.25 Upper HD3 ARG+ 52 - QE TYR 59 20.25 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 20.25 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 HB3 CYS 56 - HE1 HIS 69 2.00 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 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 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 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - HN ARG+ 58 8.25 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN HIS 69 4.00 Upper HB3 CYS 53 - HN HIS 69 4.00 Upper HB3 PHE 60 - HB2 LEU 66 22.00 Upper HB2 PHE 60 - HB2 LEU 66 22.00 Upper HB3 PHE 60 - QD1 LEU 66 22.00 Upper QD2 LEU 45 - HA1 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 - HA2 GLY 49 14.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB2 CYS 53 - QD1 LEU 66 11.00 Upper HB3 CYS 53 - QD1 LEU 66 11.00 Upper HE1 HIS 75 - QD2 LEU 79 7.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HB2 PHE 60 - QD1 LEU 66 22.00 Upper HN SER 72 - HN LYS+ 76 4.50 Upper HN CYS 53 - HN ARG+ 58 8.25 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS 53 - HN ARG+ 58 8.25 Upper HN ARG+ 52 - QD TYR 59 20.25 Upper HN CYS 53 - QE PHE 60 11.50 Upper HN CYS 53 - HG LEU 66 11.00 Upper HN CYS 53 - QD PHE 60 11.50 Upper HN GLY 49 - QE TYR 59 6.00 Upper QD1 ILE 61 - HD21 ASN 65 16.75 Upper QD1 ILE 61 - HD22 ASN 65 16.75 Upper QD 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 HB3 ARG+ 52 - QD TYR 59 20.25 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 16.50 Upper QD PHE 60 - HB2 ASN 65 16.50 Upper QD PHE 60 - HB3 LEU 66 22.00 Upper QD PHE 60 - HB2 LEU 66 22.00 Upper QD PHE 60 - HN ASN 65 16.50 Upper HA CYS 53 - QD PHE 70 6.00 Upper HG LEU 66 - QD PHE 70 10.75 Upper QE PHE 60 - HN LEU 66 22.00 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 22.00 Upper QE PHE 70 - HE1 HIS 75 3.50 Upper HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 70 6.00 Upper HB3 CYS 53 - HZ PHE 70 6.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HD2 ARG+ 52 - QE TYR 59 20.25 Upper HB3 ARG+ 52 - QE TYR 59 20.25 Upper HG2 ARG+ 52 - QE TYR 59 20.25 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 - QD1 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 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 11.00 Upper QB ARG+ 52 - QB TYR 59 20.25 Upper HB3 ARG+ 52 - HB2 TYR 59 20.25 Upper HB3 ARG+ 52 - HB3 TYR 59 20.25 Upper QB ARG+ 52 - QD TYR 59 20.25 Upper QB ARG+ 52 - QE TYR 59 20.25 Upper QG ARG+ 52 - QE TYR 59 20.25 Upper QD ARG+ 52 - QE TYR 59 20.25 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 6.50 Upper QB CYS 53 - HN ARG+ 58 8.25 Upper QB CYS 53 - QE PHE 60 11.50 Upper QB CYS 53 - HZ PHE 60 11.50 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 - QD PHE 70 6.00 Upper QB CYS 53 - QE PHE 70 6.00 Upper QB CYS 53 - HZ PHE 70 6.00 Upper QB CYS 56 - HE1 HIS 69 2.00 Upper QB PHE 60 - HN LEU 66 22.00 Upper QB PHE 60 - QB LEU 66 22.00 Upper HB2 PHE 60 - HB3 LEU 66 22.00 Upper HB3 PHE 60 - HB3 LEU 66 22.00 Upper QB PHE 60 - HG LEU 66 22.00 Upper QB PHE 60 - QQD LEU 66 22.00 Upper HB2 PHE 60 - QD2 LEU 66 22.00 Upper HB3 PHE 60 - QD2 LEU 66 22.00 Upper QD PHE 60 - QB LEU 66 22.00 Upper QD PHE 60 - QQD LEU 66 22.00 Upper QE PHE 60 - QQD LEU 66 22.00 Upper HN ILE 61 - QB ASN 65 16.75 Upper QG2 ILE 61 - QD2 ASN 65 16.75 Upper QG1 ILE 61 - QD2 ASN 65 16.75 Upper QD1 ILE 61 - QD2 ASN 65 16.75 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 HN SER 72 - QE LYS+ 76 4.50 Upper QB SER 72 - HN LYS+ 76 4.50 Upper QG LYS+ 73 - HN LYS+ 77 2.75 Upper QE LYS+ 73 - QG LYS+ 77 2.75 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, 796 upper limits, 796 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 266 226 172 132 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 3.99218. Structure annealed in 13 s, f = 2.71359. Structure annealed in 13 s, f = 3.21479. Structure annealed in 13 s, f = 3.11156. Structure annealed in 13 s, f = 3.75588. Structure annealed in 13 s, f = 2.44809. Structure annealed in 13 s, f = 4.43191. Structure annealed in 13 s, f = 3.59968. Structure annealed in 13 s, f = 2.39542. Structure annealed in 13 s, f = 4.53133. Structure annealed in 13 s, f = 4.37407. Structure annealed in 13 s, f = 2.07966. Structure annealed in 13 s, f = 3.88029. Structure annealed in 13 s, f = 2.83428. Structure annealed in 13 s, f = 3.88537. Structure annealed in 13 s, f = 3.35107. Structure annealed in 13 s, f = 4.39978. Structure annealed in 13 s, f = 2.68831. Structure annealed in 13 s, f = 3.70510. Structure annealed in 13 s, f = 2.56631. Structure annealed in 13 s, f = 3.96120. Structure annealed in 13 s, f = 4.55729. Structure annealed in 13 s, f = 2.37914. Structure annealed in 13 s, f = 2.89757. Structure annealed in 13 s, f = 2.54567. Structure annealed in 13 s, f = 2.93496. Structure annealed in 13 s, f = 4.26626. Structure annealed in 13 s, f = 3.17413. Structure annealed in 13 s, f = 5.14515. Structure annealed in 13 s, f = 2.69103. Structure annealed in 13 s, f = 2.43616. Structure annealed in 13 s, f = 3.14787. Structure annealed in 13 s, f = 2.41406. Structure annealed in 13 s, f = 3.10464. Structure annealed in 13 s, f = 3.13050. Structure annealed in 13 s, f = 3.70299. Structure annealed in 13 s, f = 2.86700. Structure annealed in 13 s, f = 2.40769. Structure annealed in 13 s, f = 4.00615. Structure annealed in 13 s, f = 4.27924. Structure annealed in 13 s, f = 2.28632. Structure annealed in 13 s, f = 2.96824. Structure annealed in 13 s, f = 2.34427. Structure annealed in 13 s, f = 2.95568. Structure annealed in 13 s, f = 4.06097. Structure annealed in 13 s, f = 2.43242. Structure annealed in 13 s, f = 3.28213. Structure annealed in 13 s, f = 2.84263. Structure annealed in 13 s, f = 4.46241. Structure annealed in 13 s, f = 2.16474. Structure annealed in 13 s, f = 2.47919. Structure annealed in 13 s, f = 3.44318. Structure annealed in 13 s, f = 4.04919. Structure annealed in 13 s, f = 3.39056. Structure annealed in 13 s, f = 2.96839. Structure annealed in 13 s, f = 3.72487. Structure annealed in 13 s, f = 2.62856. Structure annealed in 13 s, f = 4.30696. Structure annealed in 13 s, f = 3.48559. Structure annealed in 13 s, f = 5.71170. Structure annealed in 13 s, f = 2.56901. Structure annealed in 13 s, f = 2.08445. Structure annealed in 13 s, f = 3.73684. Structure annealed in 13 s, f = 2.16973. Structure annealed in 13 s, f = 2.64819. Structure annealed in 13 s, f = 2.39685. Structure annealed in 13 s, f = 2.80666. Structure annealed in 13 s, f = 3.29578. Structure annealed in 13 s, f = 2.92916. Structure annealed in 13 s, f = 2.53469. Structure annealed in 13 s, f = 3.57048. Structure annealed in 13 s, f = 3.03961. Structure annealed in 13 s, f = 3.03672. Structure annealed in 13 s, f = 3.37644. Structure annealed in 13 s, f = 2.44588. Structure annealed in 13 s, f = 2.94373. Structure annealed in 13 s, f = 2.65851. Structure annealed in 13 s, f = 4.09251. Structure annealed in 13 s, f = 2.92983. Structure annealed in 13 s, f = 3.03175. Structure annealed in 13 s, f = 4.46213. Structure annealed in 13 s, f = 2.69284. Structure annealed in 13 s, f = 2.85244. Structure annealed in 13 s, f = 5.39524. Structure annealed in 13 s, f = 2.68296. Structure annealed in 13 s, f = 3.74123. Structure annealed in 13 s, f = 4.80462. Structure annealed in 13 s, f = 3.64488. Structure annealed in 13 s, f = 2.06401. Structure annealed in 13 s, f = 3.09749. Structure annealed in 13 s, f = 3.27127. Structure annealed in 13 s, f = 3.02218. Structure annealed in 13 s, f = 3.31695. Structure annealed in 13 s, f = 5.10244. Structure annealed in 13 s, f = 2.54937. Structure annealed in 13 s, f = 1.88356. Structure annealed in 13 s, f = 2.20162. Structure annealed in 13 s, f = 2.63468. Structure annealed in 13 s, f = 2.62090. Structure annealed in 13 s, f = 3.43539. 100 structures finished in 133 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 1.88 7 8.0 0.43 0 3.2 0.14 0 34.0 4.98 2 2.06 10 8.4 0.45 0 3.0 0.19 2 41.3 5.79 3 2.08 13 8.8 0.42 0 2.9 0.12 1 24.2 5.32 4 2.08 8 8.6 0.44 0 3.1 0.14 1 40.4 5.31 5 2.16 12 8.9 0.42 0 3.2 0.14 2 35.7 5.18 6 2.17 10 9.2 0.45 0 2.8 0.12 2 36.4 5.38 7 2.20 11 9.7 0.40 0 3.0 0.14 1 33.4 5.20 8 2.29 16 10.2 0.47 0 3.3 0.17 0 36.2 4.68 9 2.34 11 9.6 0.44 0 3.7 0.15 2 40.7 5.61 10 2.38 11 9.1 0.46 0 3.5 0.19 1 40.3 5.53 11 2.40 16 9.9 0.42 0 3.8 0.15 0 29.0 4.59 12 2.40 10 9.2 0.40 1 3.5 0.23 3 47.6 7.46 13 2.41 10 8.8 0.45 0 3.1 0.16 3 48.3 7.43 14 2.41 13 9.1 0.44 0 3.5 0.19 0 32.0 4.44 15 2.43 14 10.3 0.45 0 3.3 0.16 0 35.8 4.94 16 2.44 15 8.9 0.46 0 3.3 0.16 0 30.6 5.00 17 2.45 14 10.1 0.38 0 4.0 0.17 0 26.4 4.32 18 2.45 11 9.6 0.46 0 3.0 0.14 0 31.4 4.37 19 2.48 12 9.3 0.47 1 4.0 0.22 1 40.6 5.15 20 2.53 15 9.7 0.44 0 3.4 0.17 0 25.9 3.90 Ave 2.30 12 9.3 0.44 0 3.3 0.16 1 35.5 5.23 +/- 0.17 2 0.6 0.02 0 0.3 0.03 1 6.5 0.87 Min 1.88 7 8.0 0.38 0 2.8 0.12 0 24.2 3.90 Max 2.53 16 10.3 0.47 1 4.0 0.23 3 48.3 7.46 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 37 13 5 1 (GLU- 85) 2 42 12 1 1 (GLU- 85) 3 40 12 4 0 4 40 14 2 0 5 42 11 2 1 (MET 98) 6 40 11 5 0 7 40 14 2 0 8 39 15 2 0 9 43 7 5 1 (LEU 50) 10 40 14 1 1 (TYR 87) 11 40 14 1 1 (GLU- 85) 12 39 16 0 1 (MET 98) 13 43 10 3 0 14 42 12 2 0 15 40 13 2 1 (GLU- 85) 16 41 12 3 0 17 38 15 3 0 18 41 12 2 1 (VAL 84) 19 41 11 4 0 20 40 13 3 0 all 72% 22% 5% 1% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 10, 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 (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 15:53:04