18-Jan-2005 21:08:49 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, 1802 peaks, 1128 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, 229 peaks, 115 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, 1128 peaks, 1128 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1128 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=3.0E+06 dmax=5.5 Calibration class: backbone 383 of 1128 peaks, 383 of 1128 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 548 of 1128 peaks, 548 of 1128 assignments selected. 548 of 1128 peaks, 548 of 1128 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 24 at lower, 87 at upper limit, average 4.47 A. Calibration class: methyl 197 of 1128 peaks, 197 of 1128 assignments selected. Calibration function: 1.74E+05 * 1/d**4 176 upper limits added, 2 at lower, 24 at upper limit, average 5.17 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 923 upper limits, 923 assignments. - bc019267: distance delete 923 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, 115 peaks, 115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 115 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 115 peaks, 0 of 115 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 100 of 115 peaks, 100 of 115 assignments selected. 100 of 115 peaks, 100 of 115 assignments selected. Calibration function: 1.74E+05 * 1/d**4 84 upper limits added, 4 at lower, 0 at upper limit, average 5.53 A. Calibration class: methyl 15 of 115 peaks, 15 of 115 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, 99 upper limits, 99 assignments. - bc019267: distance delete 99 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 923 upper limits, 923 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, 99 upper limits, 99 assignments. - bc019267: distance modify Number of modified constraints: 750 - 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 HA PHE 70 - HB3 HIS 75 6.50 Upper HA PHE 70 - HB2 HIS 75 6.50 Upper HG12 ILE 61 - HD21 ASN 65 15.75 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 HB2 CYS 56 - HE1 HIS 69 1.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 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 10.75 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HB3 CYS 56 - HE1 HIS 69 1.00 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 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QE TYR 59 20.00 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 4.00 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN HIS 69 3.00 Upper HB3 CYS 53 - HN HIS 69 3.00 Upper HB3 PHE 60 - HB2 LEU 66 21.75 Upper HB2 PHE 60 - HB2 LEU 66 21.75 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HB3 PHE 60 - QD1 LEU 66 21.75 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 QD1 ILE 61 - HD21 ASN 65 15.75 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 Upper HE1 HIS 75 - QD2 LEU 79 7.00 Upper HB2 PHE 60 - QD1 LEU 66 21.75 Upper HN SER 72 - HN LYS+ 76 4.50 Upper HB3 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 15.75 Upper HG13 ILE 61 - HD22 ASN 65 15.75 Upper HG12 ILE 61 - HD22 ASN 65 15.75 Upper QD1 ILE 61 - HD22 ASN 65 15.75 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper QE PHE 70 - HE1 HIS 75 6.50 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 69 - HB2 HIS 75 5.00 Upper HE1 HIS 69 - HB3 HIS 75 5.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HB3 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 16.00 Upper QD PHE 60 - HB2 ASN 65 16.00 Upper QD PHE 60 - HB3 LEU 66 21.75 Upper QD PHE 60 - HB2 LEU 66 21.75 Upper QD PHE 60 - HN ASN 65 16.00 Upper HA CYS 53 - QD PHE 70 4.00 Upper QE PHE 60 - HN LEU 66 21.75 Upper QE PHE 60 - HG LEU 66 21.75 Upper HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB3 CYS 53 - HZ PHE 70 4.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HD2 ARG+ 52 - QE TYR 59 20.00 Upper HG2 ARG+ 52 - QE TYR 59 20.00 Upper HG3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 CYS 53 - HZ PHE 60 11.50 Upper HA PHE 70 - HD2 HIS 75 6.50 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 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 - HZ PHE 70 4.00 Upper QB PHE 60 - HN LEU 66 21.75 Upper QB PHE 60 - QB LEU 66 21.75 Upper HB2 PHE 60 - HB3 LEU 66 21.75 Upper HB3 PHE 60 - HB3 LEU 66 21.75 Upper QB PHE 60 - HG LEU 66 21.75 Upper QB PHE 60 - QQD LEU 66 21.75 Upper HB2 PHE 60 - QD2 LEU 66 21.75 Upper HB3 PHE 60 - QD2 LEU 66 21.75 Upper QD PHE 60 - QB LEU 66 21.75 Upper QD PHE 60 - QQD LEU 66 21.75 Upper QE PHE 60 - QQD LEU 66 21.75 Upper HN ILE 61 - QB ASN 65 15.75 Upper QG2 ILE 61 - QD2 ASN 65 15.75 Upper QD1 ILE 61 - QD2 ASN 65 15.75 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 5.00 Upper HA PHE 70 - QB HIS 75 6.50 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, 750 upper limits, 750 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 227 223 172 128 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.79376. Structure annealed in 13 s, f = 1.99512. Structure annealed in 13 s, f = 1.86524. Structure annealed in 13 s, f = 0.789529. Structure annealed in 13 s, f = 1.11618. Structure annealed in 13 s, f = 1.41530. Structure annealed in 13 s, f = 1.47758. Structure annealed in 13 s, f = 0.765182. Structure annealed in 13 s, f = 1.47204. Structure annealed in 13 s, f = 1.69569. Structure annealed in 13 s, f = 2.58455. Structure annealed in 13 s, f = 1.14967. Structure annealed in 13 s, f = 1.11736. Structure annealed in 13 s, f = 3.24846. Structure annealed in 14 s, f = 1.46745. Structure annealed in 13 s, f = 1.18535. Structure annealed in 13 s, f = 1.48699. Structure annealed in 13 s, f = 0.890376. Structure annealed in 13 s, f = 1.92653. Structure annealed in 13 s, f = 0.760515. Structure annealed in 13 s, f = 1.31763. Structure annealed in 13 s, f = 2.08210. Structure annealed in 13 s, f = 1.30339. Structure annealed in 13 s, f = 2.53484. Structure annealed in 13 s, f = 1.39792. Structure annealed in 12 s, f = 1.32558. Structure annealed in 13 s, f = 0.992171. Structure annealed in 13 s, f = 2.62643. Structure annealed in 12 s, f = 2.82239. Structure annealed in 13 s, f = 1.49895. Structure annealed in 13 s, f = 5.43360. Structure annealed in 13 s, f = 1.03510. Structure annealed in 13 s, f = 3.44956. Structure annealed in 13 s, f = 1.91107. Structure annealed in 13 s, f = 1.08114. Structure annealed in 13 s, f = 1.17447. Structure annealed in 13 s, f = 1.05418. Structure annealed in 13 s, f = 1.50678. Structure annealed in 13 s, f = 0.755379. Structure annealed in 13 s, f = 1.37729. Structure annealed in 13 s, f = 1.23047. Structure annealed in 13 s, f = 4.98138. Structure annealed in 13 s, f = 1.20199. Structure annealed in 13 s, f = 1.52067. Structure annealed in 13 s, f = 0.761312. Structure annealed in 13 s, f = 1.21802. Structure annealed in 13 s, f = 0.864178. Structure annealed in 13 s, f = 1.58391. Structure annealed in 14 s, f = 1.22791. Structure annealed in 13 s, f = 1.29617. Structure annealed in 12 s, f = 1.19954. Structure annealed in 13 s, f = 1.16872. Structure annealed in 13 s, f = 2.00322. Structure annealed in 13 s, f = 0.976692. Structure annealed in 13 s, f = 1.57792. Structure annealed in 13 s, f = 3.54020. Structure annealed in 13 s, f = 1.87070. Structure annealed in 13 s, f = 1.37150. Structure annealed in 13 s, f = 1.32964. Structure annealed in 13 s, f = 1.31133. Structure annealed in 13 s, f = 0.865926. Structure annealed in 13 s, f = 1.29629. Structure annealed in 13 s, f = 1.47509. Structure annealed in 13 s, f = 1.03331. Structure annealed in 13 s, f = 1.78493. Structure annealed in 13 s, f = 1.88829. Structure annealed in 13 s, f = 1.12726. Structure annealed in 13 s, f = 0.893322. Structure annealed in 13 s, f = 1.78807. Structure annealed in 13 s, f = 1.72533. Structure annealed in 13 s, f = 1.50435. Structure annealed in 13 s, f = 0.991010. Structure annealed in 13 s, f = 1.24865. Structure annealed in 13 s, f = 1.20521. Structure annealed in 14 s, f = 1.29452. Structure annealed in 12 s, f = 1.05802. Structure annealed in 13 s, f = 1.87224. Structure annealed in 13 s, f = 0.807849. Structure annealed in 13 s, f = 0.840201. Structure annealed in 12 s, f = 0.919693. Structure annealed in 13 s, f = 2.36253. Structure annealed in 13 s, f = 0.856811. Structure annealed in 13 s, f = 1.39654. Structure annealed in 13 s, f = 1.11483. Structure annealed in 13 s, f = 0.964658. Structure annealed in 13 s, f = 1.14277. Structure annealed in 13 s, f = 1.60263. Structure annealed in 13 s, f = 1.42423. Structure annealed in 13 s, f = 1.39972. Structure annealed in 13 s, f = 2.28710. Structure annealed in 13 s, f = 1.23333. Structure annealed in 13 s, f = 1.97967. Structure annealed in 13 s, f = 2.05139. Structure annealed in 13 s, f = 1.16301. Structure annealed in 13 s, f = 1.02111. Structure annealed in 13 s, f = 2.40560. Structure annealed in 13 s, f = 27.6710. Structure annealed in 13 s, f = 3.92695. Structure annealed in 13 s, f = 1.06233. Structure annealed in 13 s, f = 1.24284. 100 structures finished in 55 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 0.76 2 4.0 0.31 0 1.9 0.12 0 26.3 3.87 2 0.76 2 3.6 0.30 0 2.4 0.11 0 21.7 4.15 3 0.76 2 4.4 0.27 0 2.5 0.10 0 24.3 3.88 4 0.77 2 3.9 0.32 0 2.4 0.11 0 21.7 4.01 5 0.79 3 3.5 0.37 0 2.2 0.09 0 25.4 3.70 6 0.81 3 3.6 0.37 0 1.7 0.15 0 25.1 3.89 7 0.84 4 3.5 0.34 0 2.1 0.11 0 30.5 4.85 8 0.86 5 3.7 0.32 0 1.9 0.16 0 26.6 4.10 9 0.86 5 4.3 0.30 0 1.8 0.10 0 23.2 3.64 10 0.87 4 3.8 0.32 0 2.3 0.17 0 20.5 2.42 11 0.89 4 3.8 0.36 0 2.7 0.14 0 26.5 3.60 12 0.89 5 4.1 0.30 0 2.2 0.12 0 25.5 4.37 13 0.92 4 3.9 0.32 0 1.9 0.11 1 34.1 5.83 14 0.96 6 4.0 0.36 0 2.3 0.13 0 24.9 4.19 15 0.98 3 4.0 0.45 0 2.4 0.11 0 32.8 4.26 16 0.99 8 4.1 0.29 0 2.5 0.13 0 26.3 4.04 17 0.99 3 3.6 0.44 0 2.4 0.14 0 28.9 4.14 18 1.02 5 4.0 0.31 0 3.1 0.10 0 29.2 4.07 19 1.03 5 4.2 0.39 0 2.0 0.14 2 35.5 6.60 20 1.04 6 4.3 0.36 0 2.1 0.15 0 29.2 3.77 Ave 0.89 4 3.9 0.34 0 2.3 0.12 0 26.9 4.17 +/- 9.54E-02 2 0.3 0.05 0 0.3 0.02 0 4.0 0.82 Min 0.76 2 3.5 0.27 0 1.7 0.09 0 20.5 2.42 Max 1.04 8 4.4 0.45 0 3.1 0.17 2 35.5 6.60 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 40 14 2 0 2 39 14 1 2 (VAL 84, TYR 87) 3 38 16 1 1 (GLU- 85) 4 39 15 2 0 5 43 9 2 2 (PHE 41, GLU- 85) 6 39 14 2 1 (SER 100) 7 42 12 1 1 (GLU- 85) 8 40 11 3 2 (ASP- 42, MET 98) 9 41 12 1 2 (VAL 84, SER 100) 10 38 13 4 1 (GLU- 85) 11 38 14 3 1 (MET 98) 12 39 12 3 2 (VAL 84, GLU- 85) 13 44 7 5 0 14 39 13 3 1 (TYR 87) 15 40 9 5 2 (VAL 84, MET 98) 16 43 9 3 1 (TYR 87) 17 42 11 2 1 (PHE 41) 18 40 13 3 0 19 38 16 2 0 20 39 11 4 2 (TYR 87, MET 98) all 72% 22% 5% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 18-Jan-2005 21:11:16