19-Jan-2005 23:47:43 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, 1799 peaks, 1119 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 50.962 0.816 5 HB3 PRO 37 1.983 1.986 0.324 7 HB3 PRO 43 2.027 2.026 0.288 7 HN ASP- 44 8.306 8.342 0.036 4 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 11 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 398 3 -0.779 CD PRO 37 408 3 -0.816 CD PRO 37 410 3 -0.779 CD 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 0.288 HB3 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 1822 1 0.036 HN ASP- 44 2045 1 0.036 HN ASP- 44 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 2360 1 0.036 HN ASP- 44 2438 3 -0.816 CD PRO 37 2439 3 -0.779 CD PRO 37 2442 1 0.036 HN ASP- 44 32 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, 999 peaks, 546 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 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 13 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 82 708 1 -0.051 HB3 PRO 46 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 14 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, 230 peaks, 114 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, 1119 peaks, 1119 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1119 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 5 HB3 PRO 37 1.983 1.986 0.324 6 HB3 PRO 43 2.027 2.026 0.288 7 HN ASP- 44 8.306 8.342 0.036 4 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 11 shifts with spread larger than tolerance. - bc019267: caliba bb=4.0E+06 dmax=5.5 Calibration class: backbone 380 of 1119 peaks, 380 of 1119 assignments selected. Calibration function: 4.00E+06 * 1/d**6 325 upper limits added, 2 at lower, 1 at upper limit, average 3.71 A. Calibration class: side-chain 546 of 1119 peaks, 546 of 1119 assignments selected. 546 of 1119 peaks, 546 of 1119 assignments selected. Calibration function: 6.94E+05 * 1/d**4 415 upper limits added, 16 at lower, 115 at upper limit, average 4.65 A. Calibration class: methyl 193 of 1119 peaks, 193 of 1119 assignments selected. Calibration function: 2.31E+05 * 1/d**4 172 upper limits added, 0 at lower, 25 at upper limit, average 5.39 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 912 upper limits, 912 assignments. - bc019267: distance delete 912 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, 546 peaks, 546 assignments. - bc019267: peaks set volume=abs(volume) Volume of 546 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 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 13 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 406 of 546 peaks, 406 of 546 assignments selected. Calibration function: 8.00E+06 * 1/d**6 336 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 95 of 546 peaks, 95 of 546 assignments selected. 95 of 546 peaks, 95 of 546 assignments selected. Calibration function: 1.39E+06 * 1/d**4 90 upper limits added, 0 at lower, 33 at upper limit, average 5.20 A. Calibration class: methyl 45 of 546 peaks, 45 of 546 assignments selected. Calibration function: 4.63E+05 * 1/d**4 45 upper limits added, 0 at lower, 16 at upper limit, average 5.84 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 471 upper limits, 471 assignments. - bc019267: distance delete 471 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 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 13 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 114 peaks, 114 assignments. - bc019267: peaks set volume=abs(volume) Volume of 114 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 114 peaks, 0 of 114 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 100 of 114 peaks, 100 of 114 assignments selected. 100 of 114 peaks, 100 of 114 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 14 of 114 peaks, 14 of 114 assignments selected. Calibration function: 5.79E+04 * 1/d**4 14 upper limits added, 0 at lower, 0 at upper limit, average 5.91 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 98 upper limits, 98 assignments. - bc019267: distance delete 98 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 912 upper limits, 912 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 471 upper limits, 471 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 98 upper limits, 98 assignments. - bc019267: distance modify Number of modified constraints: 698 - 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 13.25 Upper HG12 ILE 61 - HD21 ASN 65 13.25 Upper HB2 ASP- 36 - HB2 LEU 79 4.00 Upper HB3 ASP- 36 - HB2 LEU 79 4.00 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.50 Upper HB2 ARG+ 52 - HB3 TYR 59 20.50 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 HD3 ARG+ 52 - QE TYR 59 20.50 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 20.50 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 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 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 HB3 ARG+ 52 - QE TYR 59 20.50 Upper HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 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 5.00 Upper HB2 CYS 53 - QE PHE 60 12.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - QE PHE 60 12.00 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HB2 CYS 53 - QD PHE 70 5.00 Upper HB3 CYS 53 - QD PHE 70 5.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD2 LEU 45 - HA2 GLY 49 14.25 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 QD1 ILE 61 - HD21 ASN 65 13.25 Upper HE1 HIS 75 - QD1 LEU 79 8.00 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 8.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HA ARG+ 52 - HN PHE 60 13.50 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HA HIS 75 - HN LEU 79 8.00 Upper HG LEU 45 - HN LEU 50 7.25 Upper HN ARG+ 52 - QD TYR 59 20.50 Upper HN CYS 53 - QE PHE 60 12.00 Upper HN CYS 53 - HG LEU 66 10.00 Upper HN CYS 53 - QD PHE 60 12.00 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD21 ASN 65 13.25 Upper HG13 ILE 61 - HD22 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 HE1 HIS 51 - HB2 SER 63 2.50 Upper HB2 ARG+ 52 - QD TYR 59 20.50 Upper HB3 ARG+ 52 - QD TYR 59 20.50 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 5.00 Upper QD PHE 70 - HE1 HIS 75 3.50 Upper HG LEU 66 - QD PHE 70 10.75 Upper QE PHE 60 - HN LEU 66 11.75 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 HB3 CYS 53 - HZ PHE 70 5.00 Upper HB2 CYS 53 - HZ PHE 60 12.00 Upper HB2 ARG+ 52 - QE TYR 59 20.50 Upper HG3 ARG+ 52 - QE TYR 59 20.50 Upper HB3 CYS 53 - HZ PHE 60 12.00 Upper HA PHE 70 - HD2 HIS 75 3.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 3.75 Upper HD2 HIS 75 - QD2 LEU 79 8.00 Upper HD2 HIS 75 - QD1 LEU 79 8.00 Upper QD TYR 87 - QB ALA 92 3.75 Upper QB ASP- 36 - QB LEU 79 4.00 Upper HB2 ASP- 36 - HB3 LEU 79 4.00 Upper HB3 ASP- 36 - HB3 LEU 79 4.00 Upper QB PRO 37 - QD PRO 43 0.00 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 5.00 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 20.50 Upper HB3 ARG+ 52 - HB2 TYR 59 20.50 Upper HB3 ARG+ 52 - HB3 TYR 59 20.50 Upper QB ARG+ 52 - QD TYR 59 20.50 Upper QB ARG+ 52 - QE TYR 59 20.50 Upper QG ARG+ 52 - QE TYR 59 20.50 Upper QD ARG+ 52 - QE TYR 59 20.50 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 12.00 Upper QB CYS 53 - HZ PHE 60 12.00 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 5.00 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 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 8.00 Upper HE1 HIS 75 - QQD LEU 79 8.00 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 4.00 Upper QB TYR 87 - QB ALA 92 3.75 Upper QB TYR 87 - HA TYR 101 0.00 Upper QD TYR 87 - QB GLU- 91 4.00 Upper QE TYR 87 - QB GLU- 91 4.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 698 upper limits, 698 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 195 218 161 124 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.529281. Structure annealed in 13 s, f = 0.622646. Structure annealed in 14 s, f = 0.304445. Structure annealed in 13 s, f = 0.645014. Structure annealed in 13 s, f = 0.384073. Structure annealed in 13 s, f = 6.19600. Structure annealed in 13 s, f = 0.231834. Structure annealed in 14 s, f = 0.391679. Structure annealed in 14 s, f = 0.205440. Structure annealed in 13 s, f = 0.151876. Structure annealed in 13 s, f = 0.471300. Structure annealed in 13 s, f = 0.855686. Structure annealed in 13 s, f = 1.69062. Structure annealed in 13 s, f = 1.00370. Structure annealed in 13 s, f = 0.650490. Structure annealed in 13 s, f = 1.16465. Structure annealed in 13 s, f = 0.409958. Structure annealed in 13 s, f = 0.544821. Structure annealed in 13 s, f = 0.993595. Structure annealed in 13 s, f = 0.273649. Structure annealed in 13 s, f = 0.436207. Structure annealed in 13 s, f = 0.299906. Structure annealed in 13 s, f = 0.450146. Structure annealed in 13 s, f = 0.605912. Structure annealed in 13 s, f = 1.79809. Structure annealed in 12 s, f = 0.601621. Structure annealed in 13 s, f = 0.225978. Structure annealed in 13 s, f = 4.11184. Structure annealed in 13 s, f = 0.474377. Structure annealed in 13 s, f = 1.02471. Structure annealed in 13 s, f = 0.403863. Structure annealed in 13 s, f = 0.519748. Structure annealed in 13 s, f = 2.66697. Structure annealed in 13 s, f = 0.245794. Structure annealed in 13 s, f = 0.722921. Structure annealed in 13 s, f = 0.786812. Structure annealed in 14 s, f = 0.189393. Structure annealed in 13 s, f = 0.707404. Structure annealed in 14 s, f = 0.310618. Structure annealed in 14 s, f = 0.404254. Structure annealed in 13 s, f = 0.265963. Structure annealed in 13 s, f = 1.04254. Structure annealed in 13 s, f = 0.239096. Structure annealed in 13 s, f = 0.624348. Structure annealed in 13 s, f = 1.33570. Structure annealed in 13 s, f = 1.73847. Structure annealed in 13 s, f = 0.327628. Structure annealed in 14 s, f = 0.897274. Structure annealed in 14 s, f = 0.709354. Structure annealed in 13 s, f = 0.581094. Structure annealed in 12 s, f = 5.01095. Structure annealed in 13 s, f = 0.760601. Structure annealed in 13 s, f = 0.910146. Structure annealed in 13 s, f = 0.977373. Structure annealed in 13 s, f = 0.295128. Structure annealed in 13 s, f = 0.388995. Structure annealed in 13 s, f = 1.17762. Structure annealed in 13 s, f = 1.59940. Structure annealed in 13 s, f = 0.172644. Structure annealed in 13 s, f = 0.816169. Structure annealed in 13 s, f = 1.42227. Structure annealed in 13 s, f = 2.01273. Structure annealed in 13 s, f = 0.717138. Structure annealed in 13 s, f = 0.342003. Structure annealed in 13 s, f = 0.392465. Structure annealed in 14 s, f = 0.683565. Structure annealed in 13 s, f = 0.171339. Structure annealed in 13 s, f = 1.07323. Structure annealed in 14 s, f = 0.228344. Structure annealed in 13 s, f = 1.40864. Structure annealed in 14 s, f = 0.411229. Structure annealed in 13 s, f = 0.993114. Structure annealed in 14 s, f = 0.706174. Structure annealed in 13 s, f = 1.01798. Structure annealed in 13 s, f = 0.832892. Structure annealed in 12 s, f = 0.305052. Structure annealed in 13 s, f = 0.441067. Structure annealed in 13 s, f = 1.23796. Structure annealed in 13 s, f = 1.00965. Structure annealed in 13 s, f = 0.415612. Structure annealed in 13 s, f = 0.667184. Structure annealed in 13 s, f = 0.755726. Structure annealed in 13 s, f = 0.443566. Structure annealed in 13 s, f = 2.11018. Structure annealed in 13 s, f = 2.66783. Structure annealed in 13 s, f = 0.666534. Structure annealed in 13 s, f = 0.483068. Structure annealed in 14 s, f = 1.56708. Structure annealed in 13 s, f = 0.639321. Structure annealed in 14 s, f = 0.672875. Structure annealed in 13 s, f = 0.298901. Structure annealed in 13 s, f = 0.619304. Structure annealed in 13 s, f = 1.04325. Structure annealed in 13 s, f = 0.586529. Structure annealed in 13 s, f = 0.487480. Structure annealed in 14 s, f = 0.265638. Structure annealed in 13 s, f = 3.10492. Structure annealed in 13 s, f = 0.727106. Structure annealed in 14 s, f = 0.194924. Structure annealed in 14 s, f = 0.391641. 100 structures finished in 56 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 0.15 1 1.2 0.21 0 0.6 0.06 0 10.0 2.36 2 0.17 0 1.1 0.18 0 0.9 0.12 0 9.7 2.55 3 0.17 1 1.0 0.22 0 0.8 0.08 0 9.5 2.38 4 0.19 0 1.2 0.14 0 1.1 0.12 0 12.8 2.73 5 0.19 0 1.4 0.13 0 1.0 0.09 0 10.4 3.07 6 0.21 1 1.5 0.20 0 0.8 0.08 0 9.2 2.77 7 0.23 0 1.5 0.15 0 0.9 0.11 0 9.8 2.81 8 0.23 1 1.7 0.21 0 1.0 0.08 0 8.9 2.79 9 0.23 0 1.7 0.18 0 1.1 0.07 0 10.3 2.72 10 0.24 1 1.8 0.21 0 0.8 0.09 0 10.3 2.94 11 0.25 0 1.6 0.17 0 1.0 0.10 0 8.1 2.86 12 0.27 0 1.5 0.19 0 1.2 0.13 0 15.0 2.49 13 0.27 1 2.0 0.21 0 1.0 0.09 0 10.3 2.32 14 0.27 0 1.8 0.17 0 1.4 0.06 0 11.3 2.53 15 0.30 0 1.3 0.18 0 1.3 0.14 0 9.7 3.86 16 0.30 1 1.5 0.27 0 0.9 0.10 0 7.9 2.26 17 0.30 0 1.6 0.18 0 1.3 0.08 0 16.3 4.48 18 0.30 0 1.8 0.19 0 1.1 0.09 0 14.6 3.93 19 0.31 1 1.6 0.26 0 1.3 0.11 0 9.0 2.68 20 0.31 1 2.2 0.23 0 1.3 0.12 0 9.8 2.68 Ave 0.24 0 1.6 0.19 0 1.0 0.10 0 10.7 2.86 +/- 4.94E-02 0 0.3 0.03 0 0.2 0.02 0 2.2 0.57 Min 0.15 0 1.0 0.13 0 0.6 0.06 0 7.9 2.26 Max 0.31 1 2.2 0.27 0 1.4 0.14 0 16.3 4.48 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 41 11 2 2 (LEU 50, SER 100) 2 43 13 0 0 3 40 14 1 1 (SER 100) 4 42 13 1 0 5 43 12 1 0 6 39 15 2 0 7 42 8 3 3 (VAL 84, SER 88, SER 100) 8 40 12 4 0 9 40 9 5 2 (GLU- 85, MET 98) 10 43 10 1 2 (LEU 50, VAL 84) 11 42 11 2 1 (ALA 96) 12 40 13 3 0 13 44 8 3 1 (SER 100) 14 38 11 4 3 (GLU- 40, VAL 84, SER 100) 15 42 11 2 1 (MET 98) 16 43 12 0 1 (ALA 96) 17 46 8 2 0 18 37 18 0 1 (GLU- 40) 19 41 11 2 2 (GLU- 40, ALA 96) 20 41 11 3 1 (SER 88) all 74% 21% 4% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 19-Jan-2005 23:50:10