18-Jan-2005 21:50:37 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, 1811 peaks, 1134 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 12 HB3 ARG+ 78 1.959 2.021 0.067 4 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 2466 1 0.067 HB3 ARG+ 78 29 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 *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "n15no.peaks" read, 997 peaks, 541 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, 1134 peaks, 1134 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1134 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 12 HB3 ARG+ 78 1.959 2.021 0.067 4 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 387 of 1134 peaks, 387 of 1134 assignments selected. Calibration function: 3.00E+06 * 1/d**6 331 upper limits added, 2 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 550 of 1134 peaks, 550 of 1134 assignments selected. 550 of 1134 peaks, 550 of 1134 assignments selected. Calibration function: 5.21E+05 * 1/d**4 421 upper limits added, 24 at lower, 87 at upper limit, average 4.47 A. Calibration class: methyl 197 of 1134 peaks, 197 of 1134 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, 928 upper limits, 928 assignments. - bc019267: distance delete 928 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "./n15no.peaks" read, 541 peaks, 541 assignments. - bc019267: peaks set volume=abs(volume) Volume of 541 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 541 peaks, 401 of 541 assignments selected. Calibration function: 7.00E+06 * 1/d**6 331 upper limits added, 0 at lower, 0 at upper limit, average 3.59 A. Calibration class: side-chain 95 of 541 peaks, 95 of 541 assignments selected. 95 of 541 peaks, 95 of 541 assignments selected. Calibration function: 1.22E+06 * 1/d**4 90 upper limits added, 0 at lower, 27 at upper limit, average 5.10 A. Calibration class: methyl 45 of 541 peaks, 45 of 541 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, 466 upper limits, 466 assignments. - bc019267: distance delete 466 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, 928 upper limits, 928 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 466 upper limits, 466 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: 753 - 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 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 HB3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 ARG+ 52 - QD TYR 59 20.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG2 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 HB3 CYS 56 - HE1 HIS 69 1.00 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 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 10.00 Upper HB3 CYS 53 - HG LEU 66 10.00 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 HB3 PHE 60 - HB2 LEU 66 21.75 Upper HB2 PHE 60 - HB2 LEU 66 21.75 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 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 HB3 PHE 41 - QD1 LEU 50 5.00 Upper HE1 HIS 75 - QD1 LEU 79 10.50 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 Upper HB2 PHE 60 - QD1 LEU 66 21.75 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HA HIS 75 - HN LEU 79 10.50 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 - HD21 ASN 65 15.75 Upper QD1 ILE 61 - HD22 ASN 65 15.75 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 HA2 GLY 49 - QD TYR 59 6.00 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 3.00 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper HG LEU 66 - QD PHE 70 10.75 Upper QE PHE 60 - HN LEU 66 21.75 Upper QE PHE 60 - HG LEU 66 21.75 Upper QE PHE 70 - HE1 HIS 75 6.50 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 3.00 Upper HB3 CYS 53 - HZ PHE 70 3.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 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 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 - QD2 LEU 79 10.50 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QD1 LEU 45 - QE TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 2.75 Upper HD2 HIS 75 - QD2 LEU 79 10.50 Upper HD2 HIS 75 - QD1 LEU 79 10.50 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 3.00 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 2.50 Upper QB SER 72 - HN LYS+ 76 2.50 Upper QG LYS+ 73 - HN LYS+ 77 3.00 Upper QE LYS+ 73 - QG LYS+ 77 3.00 Upper HD2 HIS 75 - QQD LEU 79 10.50 Upper HE1 HIS 75 - QQD LEU 79 10.50 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, 753 upper limits, 753 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 229 224 174 126 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.28764. Structure annealed in 12 s, f = 1.78096. Structure annealed in 13 s, f = 0.668791. Structure annealed in 13 s, f = 1.37780. Structure annealed in 13 s, f = 0.732691. Structure annealed in 13 s, f = 1.00996. Structure annealed in 13 s, f = 1.81735. Structure annealed in 13 s, f = 0.961229. Structure annealed in 13 s, f = 0.722910. Structure annealed in 13 s, f = 0.797230. Structure annealed in 13 s, f = 0.683209. Structure annealed in 13 s, f = 1.12361. Structure annealed in 13 s, f = 1.05830. Structure annealed in 13 s, f = 1.71788. Structure annealed in 13 s, f = 1.56665. Structure annealed in 13 s, f = 0.815035. Structure annealed in 13 s, f = 0.816790. Structure annealed in 13 s, f = 26.1526. Structure annealed in 13 s, f = 0.458659. Structure annealed in 13 s, f = 0.658192. Structure annealed in 13 s, f = 0.998822. Structure annealed in 13 s, f = 2.10985. Structure annealed in 13 s, f = 0.446091. Structure annealed in 13 s, f = 1.82486. Structure annealed in 13 s, f = 0.461944. Structure annealed in 12 s, f = 0.577361. Structure annealed in 12 s, f = 0.542040. Structure annealed in 13 s, f = 0.576579. Structure annealed in 13 s, f = 0.919126. Structure annealed in 13 s, f = 0.669142. Structure annealed in 13 s, f = 1.63459. Structure annealed in 13 s, f = 0.952034. Structure annealed in 12 s, f = 1.41491. Structure annealed in 13 s, f = 1.27226. Structure annealed in 13 s, f = 1.24858. Structure annealed in 13 s, f = 1.65194. Structure annealed in 13 s, f = 0.846664. Structure annealed in 13 s, f = 0.582039. Structure annealed in 13 s, f = 1.70922. Structure annealed in 13 s, f = 0.692778. Structure annealed in 13 s, f = 4.87646. Structure annealed in 13 s, f = 1.64165. Structure annealed in 13 s, f = 1.16011. Structure annealed in 13 s, f = 0.438885. Structure annealed in 13 s, f = 1.04052. Structure annealed in 13 s, f = 0.984412. Structure annealed in 13 s, f = 0.521209. Structure annealed in 13 s, f = 1.33567. Structure annealed in 12 s, f = 1.46039. Structure annealed in 13 s, f = 0.830479. Structure annealed in 12 s, f = 1.29288. Structure annealed in 13 s, f = 0.816056. Structure annealed in 13 s, f = 1.00744. Structure annealed in 13 s, f = 1.13671. Structure annealed in 13 s, f = 0.657544. Structure annealed in 13 s, f = 0.622187. Structure annealed in 13 s, f = 0.737772. Structure annealed in 13 s, f = 0.467314. Structure annealed in 13 s, f = 0.768025. Structure annealed in 13 s, f = 1.17163. Structure annealed in 13 s, f = 0.567993. Structure annealed in 13 s, f = 0.551329. Structure annealed in 13 s, f = 0.820260. Structure annealed in 13 s, f = 0.336950. Structure annealed in 13 s, f = 0.947587. Structure annealed in 13 s, f = 1.87894. Structure annealed in 13 s, f = 0.907947. Structure annealed in 13 s, f = 2.23854. Structure annealed in 13 s, f = 0.580097. Structure annealed in 13 s, f = 0.584525. Structure annealed in 13 s, f = 1.13475. Structure annealed in 14 s, f = 0.729513. Structure annealed in 13 s, f = 0.922460. Structure annealed in 13 s, f = 0.641324. Structure annealed in 13 s, f = 21.4358. Structure annealed in 12 s, f = 0.951269. Structure annealed in 13 s, f = 1.03114. Structure annealed in 13 s, f = 0.874918. Structure annealed in 13 s, f = 0.475352. Structure annealed in 12 s, f = 0.881791. Structure annealed in 13 s, f = 1.42815. Structure annealed in 13 s, f = 0.575225. Structure annealed in 13 s, f = 0.484325. Structure annealed in 13 s, f = 0.594609. Structure annealed in 13 s, f = 0.538441. Structure annealed in 13 s, f = 2.39808. Structure annealed in 13 s, f = 0.709598. Structure annealed in 13 s, f = 1.81452. Structure annealed in 13 s, f = 0.632206. Structure annealed in 13 s, f = 0.779349. Structure annealed in 13 s, f = 1.59971. Structure annealed in 13 s, f = 1.28362. Structure annealed in 13 s, f = 0.747649. Structure annealed in 13 s, f = 0.553934. Structure annealed in 13 s, f = 0.618819. Structure annealed in 13 s, f = 1.72585. Structure annealed in 13 s, f = 1.26808. Structure annealed in 13 s, f = 0.799523. Structure annealed in 13 s, f = 0.670783. Structure annealed in 13 s, f = 1.20604. 100 structures finished in 54 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 0.34 1 2.4 0.25 0 0.9 0.08 0 12.4 3.59 2 0.44 1 2.4 0.35 0 1.2 0.14 0 13.7 3.34 3 0.45 1 2.6 0.34 0 1.1 0.10 0 11.6 3.52 4 0.46 1 3.2 0.22 0 1.5 0.11 0 15.0 3.96 5 0.46 0 3.1 0.18 0 1.3 0.10 0 13.8 3.77 6 0.47 1 2.5 0.31 0 1.2 0.15 0 13.2 3.24 7 0.48 2 2.7 0.27 0 1.3 0.11 0 11.3 3.97 8 0.48 1 3.3 0.21 0 1.4 0.11 0 15.0 2.92 9 0.52 1 3.1 0.37 0 1.1 0.11 0 12.5 3.86 10 0.54 2 3.1 0.26 0 1.6 0.14 0 13.3 3.19 11 0.54 1 3.2 0.32 0 1.2 0.11 0 19.8 3.27 12 0.55 1 3.1 0.31 0 1.3 0.09 0 16.4 2.83 13 0.55 2 3.3 0.31 0 0.9 0.06 0 15.1 3.78 14 0.57 1 3.5 0.25 0 1.3 0.12 0 16.5 4.60 15 0.58 1 3.3 0.43 0 1.0 0.10 0 14.9 3.69 16 0.58 1 3.3 0.26 0 1.5 0.11 0 14.5 4.00 17 0.58 4 3.6 0.30 0 1.1 0.12 0 16.9 3.25 18 0.58 2 3.2 0.23 0 1.3 0.12 0 14.0 4.29 19 0.58 2 2.9 0.32 0 1.5 0.11 0 17.8 3.47 20 0.58 2 3.5 0.33 0 1.3 0.07 0 14.7 3.78 Ave 0.52 1 3.1 0.29 0 1.2 0.11 0 14.6 3.62 +/- 6.51E-02 1 0.4 0.06 0 0.2 0.02 0 2.1 0.43 Min 0.34 0 2.4 0.18 0 0.9 0.06 0 11.3 2.83 Max 0.58 4 3.6 0.43 0 1.6 0.15 0 19.8 4.60 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 43 13 0 0 2 41 14 1 0 3 42 12 2 0 4 40 13 3 0 5 38 13 4 1 (GLU- 85) 6 38 15 2 1 (SER 83) 7 39 13 3 1 (LEU 50) 8 39 13 3 1 (VAL 84) 9 43 12 1 0 10 43 12 1 0 11 42 13 0 1 (GLU- 85) 12 41 12 3 0 13 40 13 2 1 (GLU- 40) 14 43 11 2 0 15 42 12 2 0 16 41 12 1 2 (VAL 84, GLU- 85) 17 41 12 1 2 (VAL 84, GLU- 85) 18 41 11 3 1 (MET 98) 19 40 14 2 0 20 42 9 3 2 (SER 88, MET 98) all 73% 22% 3% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 18-Jan-2005 21:53:02