25-Jan-2005 17:05:45 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, 1125 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, 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, 1125 peaks, 1125 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1125 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=3.0E+06 dmax=5.5 Calibration class: backbone 380 of 1125 peaks, 380 of 1125 assignments selected. Calibration function: 3.00E+06 * 1/d**6 325 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 551 of 1125 peaks, 551 of 1125 assignments selected. 551 of 1125 peaks, 551 of 1125 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 27 at lower, 79 at upper limit, average 4.44 A. Calibration class: methyl 194 of 1125 peaks, 194 of 1125 assignments selected. Calibration function: 1.74E+05 * 1/d**4 173 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, 918 upper limits, 918 assignments. - bc019267: distance delete 918 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=7.0E+06 dmax=5.5 Calibration class: backbone 406 of 546 peaks, 406 of 546 assignments selected. Calibration function: 7.00E+06 * 1/d**6 336 upper limits added, 0 at lower, 0 at upper limit, average 3.60 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: 1.22E+06 * 1/d**4 90 upper limits added, 0 at lower, 27 at upper limit, average 5.10 A. Calibration class: methyl 45 of 546 peaks, 45 of 546 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, 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, 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 101 of 115 peaks, 101 of 115 assignments selected. 101 of 115 peaks, 101 of 115 assignments selected. Calibration function: 1.74E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.51 A. Calibration class: methyl 14 of 115 peaks, 14 of 115 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, 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, 918 upper limits, 918 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, 99 upper limits, 99 assignments. - bc019267: distance modify Number of modified constraints: 741 - bc019267: distance check Distance constraint Score 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 12.50 Upper HA PHE 70 - HB2 HIS 75 12.50 Upper HB3 PHE 70 - HB2 HIS 75 12.50 Upper HG13 ILE 61 - HD22 ASN 65 13.25 Upper HG12 ILE 61 - HD21 ASN 65 13.25 Upper HG13 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 HB3 ARG+ 52 - QD TYR 59 20.50 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HA HIS 51 - HG LEU 66 9.00 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 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 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 HB2 CYS 53 - HG LEU 66 10.00 Upper HB3 CYS 53 - HG LEU 66 10.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HB2 CYS 53 - QD PHE 70 6.00 Upper HB3 CYS 53 - QD PHE 70 6.00 Upper HB3 PHE 70 - HB3 HIS 75 12.50 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 QD2 LEU 45 - HA1 GLY 49 14.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 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 HB3 PHE 41 - QD2 LEU 50 5.00 Upper HA ARG+ 52 - HN PHE 60 13.50 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HA HIS 75 - HN LEU 79 8.00 Upper HG LEU 45 - HN LEU 50 7.25 Upper HN ARG+ 52 - HG LEU 66 10.50 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 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 12.50 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 69 - HB2 HIS 75 8.00 Upper HE1 HIS 69 - HB3 HIS 75 8.00 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 20.50 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 6.00 Upper QD PHE 70 - HE1 HIS 75 12.50 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 12.00 Upper HB3 CYS 53 - QE PHE 60 12.00 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 70 6.00 Upper HB3 CYS 53 - HZ PHE 70 6.00 Upper HB2 CYS 53 - HZ PHE 60 12.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 ARG+ 52 - QE TYR 59 20.50 Upper HG2 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 12.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD2 LEU 79 8.00 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 - QE PHE 70 6.00 Upper QB CYS 53 - HZ PHE 70 6.00 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 8.00 Upper HA PHE 70 - QB HIS 75 12.50 Upper QB PHE 70 - QB HIS 75 12.50 Upper HB2 PHE 70 - HB2 HIS 75 12.50 Upper HB2 PHE 70 - HB3 HIS 75 12.50 Upper QB PHE 70 - HD2 HIS 75 12.50 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, 741 upper limits, 741 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 49 constraints for 49 angles. - bc019267: distance stat Residue intra short med long Total 220 226 170 125 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.11860. Structure annealed in 13 s, f = 0.444437. Structure annealed in 13 s, f = 1.28356. Structure annealed in 13 s, f = 1.34524. Structure annealed in 13 s, f = 1.12431. Structure annealed in 13 s, f = 0.584306. Structure annealed in 13 s, f = 6.98350. Structure annealed in 13 s, f = 1.19101. Structure annealed in 13 s, f = 2.52597. Structure annealed in 13 s, f = 0.530553. Structure annealed in 13 s, f = 0.515209. Structure annealed in 13 s, f = 1.57957. Structure annealed in 13 s, f = 1.50678. Structure annealed in 13 s, f = 2.10124. Structure annealed in 13 s, f = 0.477723. Structure annealed in 13 s, f = 0.724221. Structure annealed in 13 s, f = 0.908216. Structure annealed in 13 s, f = 4.82267. Structure annealed in 13 s, f = 0.848888. Structure annealed in 13 s, f = 2.48538. Structure annealed in 13 s, f = 1.18469. Structure annealed in 13 s, f = 3.85626. Structure annealed in 13 s, f = 0.809346. Structure annealed in 13 s, f = 1.19454. Structure annealed in 13 s, f = 0.895274. Structure annealed in 13 s, f = 1.11041. Structure annealed in 13 s, f = 0.993683. Structure annealed in 13 s, f = 0.390333. Structure annealed in 13 s, f = 2.78892. Structure annealed in 13 s, f = 1.66790. Structure annealed in 13 s, f = 0.551616. Structure annealed in 13 s, f = 1.33721. Structure annealed in 13 s, f = 1.11571. Structure annealed in 13 s, f = 0.910814. Structure annealed in 13 s, f = 27.6156. Structure annealed in 13 s, f = 1.23230. Structure annealed in 13 s, f = 0.735712. Structure annealed in 13 s, f = 6.27667. Structure annealed in 13 s, f = 0.974067. Structure annealed in 13 s, f = 1.06355. Structure annealed in 13 s, f = 2.65757. Structure annealed in 13 s, f = 1.03150. Structure annealed in 13 s, f = 0.768096. Structure annealed in 13 s, f = 1.78657. Structure annealed in 13 s, f = 1.36769. Structure annealed in 13 s, f = 1.33622. Structure annealed in 13 s, f = 1.43278. Structure annealed in 13 s, f = 1.12846. Structure annealed in 13 s, f = 1.48207. Structure annealed in 13 s, f = 0.828988. Structure annealed in 13 s, f = 0.650391. Structure annealed in 13 s, f = 4.19320. Structure annealed in 13 s, f = 0.704874. Structure annealed in 13 s, f = 1.16376. Structure annealed in 13 s, f = 3.87723. Structure annealed in 13 s, f = 1.39347. Structure annealed in 13 s, f = 18.7835. Structure annealed in 13 s, f = 2.60763. Structure annealed in 13 s, f = 4.77947. Structure annealed in 13 s, f = 0.709139. Structure annealed in 13 s, f = 2.10892. Structure annealed in 13 s, f = 0.811053. Structure annealed in 13 s, f = 0.998888. Structure annealed in 13 s, f = 1.15003. Structure annealed in 13 s, f = 0.515500. Structure annealed in 13 s, f = 1.62024. Structure annealed in 13 s, f = 0.359836. Structure annealed in 13 s, f = 1.12591. Structure annealed in 13 s, f = 1.21291. Structure annealed in 13 s, f = 1.39528. Structure annealed in 13 s, f = 0.410503. Structure annealed in 13 s, f = 0.507586. Structure annealed in 13 s, f = 0.933829. Structure annealed in 13 s, f = 1.78765. Structure annealed in 13 s, f = 1.77931. Structure annealed in 13 s, f = 4.75619. Structure annealed in 13 s, f = 2.32454. Structure annealed in 13 s, f = 1.56310. Structure annealed in 13 s, f = 1.14556. Structure annealed in 13 s, f = 2.41603. Structure annealed in 13 s, f = 0.683750. Structure annealed in 13 s, f = 0.586108. Structure annealed in 13 s, f = 1.09504. Structure annealed in 13 s, f = 1.63942. Structure annealed in 13 s, f = 1.38312. Structure annealed in 13 s, f = 1.36895. Structure annealed in 13 s, f = 5.25292. Structure annealed in 13 s, f = 3.71457. Structure annealed in 13 s, f = 1.01664. Structure annealed in 13 s, f = 0.854746. Structure annealed in 13 s, f = 0.817424. Structure annealed in 13 s, f = 2.14988. Structure annealed in 13 s, f = 0.561080. Structure annealed in 13 s, f = 3.14077. Structure annealed in 13 s, f = 0.613426. Structure annealed in 13 s, f = 0.412529. Structure annealed in 13 s, f = 1.23205. Structure annealed in 13 s, f = 0.812476. Structure annealed in 13 s, f = 1.85738. Structure annealed in 13 s, f = 1.44576. 100 structures finished in 133 s (1 s/structure). - bc019267: overview structures=20 range=50..78 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 0.36 0 2.3 0.19 0 1.3 0.12 0 11.6 3.27 2 0.39 1 2.2 0.30 0 1.3 0.11 0 13.6 3.19 3 0.41 1 2.7 0.20 0 1.4 0.10 0 10.1 3.20 4 0.41 2 2.5 0.22 0 1.3 0.12 0 15.1 3.42 5 0.44 1 2.9 0.22 0 1.0 0.08 0 12.0 3.07 6 0.48 3 2.4 0.27 0 1.5 0.11 0 16.5 2.59 7 0.51 2 2.4 0.36 0 1.5 0.12 0 11.4 3.87 8 0.52 1 3.1 0.27 0 1.8 0.09 0 11.2 3.22 9 0.52 1 2.8 0.21 0 1.6 0.12 0 12.2 3.23 10 0.53 3 3.1 0.26 0 1.4 0.11 0 12.1 3.44 11 0.55 2 2.9 0.32 0 1.7 0.09 0 14.4 2.85 12 0.56 3 3.3 0.21 0 1.7 0.12 0 15.5 3.20 13 0.58 1 3.4 0.20 0 2.1 0.10 0 16.5 3.18 14 0.59 4 3.4 0.26 0 1.4 0.11 0 17.1 3.29 15 0.61 1 3.8 0.24 0 1.6 0.08 0 12.6 3.67 16 0.65 4 3.1 0.33 0 1.6 0.14 0 11.4 3.47 17 0.68 2 3.7 0.27 0 2.0 0.11 0 13.0 3.41 18 0.70 5 3.5 0.36 0 1.7 0.13 0 14.5 2.61 19 0.71 3 3.8 0.41 0 1.6 0.11 0 11.3 2.35 20 0.72 4 3.6 0.31 0 2.1 0.14 0 17.9 2.96 Ave 0.55 2 3.0 0.27 0 1.6 0.11 0 13.5 3.17 +/- 0.11 1 0.5 0.06 0 0.3 0.02 0 2.2 0.36 Min 0.36 0 2.2 0.19 0 1.0 0.08 0 10.1 2.35 Max 0.72 5 3.8 0.41 0 2.1 0.14 0 17.9 3.87 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 14 3 2 (GLU- 85, GLU- 93) 2 36 17 3 0 3 34 16 4 2 (GLU- 40, GLU- 90) 4 32 22 0 2 (GLU- 90, MET 98) 5 35 12 7 2 (SER 100, TYR 101) 6 33 16 5 2 (GLU- 40, VAL 84) 7 40 15 1 0 8 37 13 3 3 (LEU 50, TYR 87, GLU- 90) 9 39 11 5 1 (GLU- 90) 10 38 12 4 2 (VAL 84, TYR 101) 11 33 16 4 3 (SER 88, GLU- 90, TYR 101) 12 39 15 1 1 (GLU- 40) 13 37 15 3 1 (GLU- 40) 14 33 20 2 1 (GLU- 40) 15 36 15 5 0 16 33 19 2 2 (GLU- 40, GLU- 90) 17 36 15 4 1 (GLU- 40) 18 35 18 0 3 (GLU- 85, SER 88, MET 98) 19 35 16 2 3 (VAL 84, SER 88, GLU- 90) 20 36 15 3 2 (GLU- 40, MET 98) all 64% 28% 5% 3% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 25-Jan-2005 17:08:37