25-Jan-2005 15:14:50 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, 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 50.962 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, 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 50.962 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 1124 peaks, 380 of 1124 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 551 of 1124 peaks, 551 of 1124 assignments selected. 551 of 1124 peaks, 551 of 1124 assignments selected. Calibration function: 6.94E+05 * 1/d**4 420 upper limits added, 16 at lower, 115 at upper limit, average 4.65 A. Calibration class: methyl 193 of 1124 peaks, 193 of 1124 assignments selected. Calibration function: 2.31E+05 * 1/d**4 172 upper limits added, 0 at lower, 26 at upper limit, average 5.39 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 917 upper limits, 917 assignments. - bc019267: distance delete 917 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, 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, 917 upper limits, 917 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: 705 - 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 HG12 ILE 61 - HD22 ASN 65 13.25 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 - HZ PHE 70 6.00 Upper HB2 CYS 53 - QE PHE 60 12.00 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 QD1 ILE 61 - HD22 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 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 QD1 ILE 61 - HD21 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 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 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, 705 upper limits, 705 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 192 218 170 125 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.692529. Structure annealed in 13 s, f = 1.15160. Structure annealed in 13 s, f = 0.553271. Structure annealed in 13 s, f = 1.36964. Structure annealed in 13 s, f = 0.694484. Structure annealed in 13 s, f = 1.02565. Structure annealed in 13 s, f = 1.42908. Structure annealed in 14 s, f = 0.222551. Structure annealed in 13 s, f = 0.480304. Structure annealed in 13 s, f = 0.932795. Structure annealed in 13 s, f = 7.47258. Structure annealed in 13 s, f = 0.295905. Structure annealed in 13 s, f = 0.539827. Structure annealed in 13 s, f = 0.630420. Structure annealed in 13 s, f = 0.574894. Structure annealed in 13 s, f = 0.183502. Structure annealed in 13 s, f = 0.449794. Structure annealed in 13 s, f = 2.23651. Structure annealed in 13 s, f = 0.164084. Structure annealed in 13 s, f = 1.77637. Structure annealed in 13 s, f = 0.575653. Structure annealed in 13 s, f = 2.45675. Structure annealed in 13 s, f = 0.201986. Structure annealed in 13 s, f = 0.784440. Structure annealed in 13 s, f = 0.622349. Structure annealed in 12 s, f = 0.736067. Structure annealed in 13 s, f = 0.158864. Structure annealed in 13 s, f = 1.69272. Structure annealed in 13 s, f = 5.38284. Structure annealed in 13 s, f = 0.539470. Structure annealed in 13 s, f = 0.444171. Structure annealed in 13 s, f = 0.654310. Structure annealed in 13 s, f = 0.645413. Structure annealed in 13 s, f = 0.564427. Structure annealed in 13 s, f = 1.52100. Structure annealed in 13 s, f = 2.26879. Structure annealed in 14 s, f = 1.04662. Structure annealed in 13 s, f = 0.670560. Structure annealed in 14 s, f = 0.670342. Structure annealed in 14 s, f = 0.219519. Structure annealed in 13 s, f = 0.406721. Structure annealed in 14 s, f = 0.473028. Structure annealed in 13 s, f = 0.750405. Structure annealed in 13 s, f = 0.815602. Structure annealed in 13 s, f = 0.652117. Structure annealed in 13 s, f = 0.283923. Structure annealed in 14 s, f = 0.311964. Structure annealed in 13 s, f = 0.353447. Structure annealed in 13 s, f = 0.686116. Structure annealed in 13 s, f = 0.712774. Structure annealed in 12 s, f = 0.300775. Structure annealed in 13 s, f = 0.730801. Structure annealed in 13 s, f = 0.301081. Structure annealed in 13 s, f = 0.397180. Structure annealed in 13 s, f = 0.949771. Structure annealed in 13 s, f = 14.0190. Structure annealed in 13 s, f = 1.02301. Structure annealed in 13 s, f = 0.868285. Structure annealed in 14 s, f = 0.841768. Structure annealed in 13 s, f = 0.263576. Structure annealed in 13 s, f = 1.46044. Structure annealed in 13 s, f = 2.34314. Structure annealed in 13 s, f = 1.95467. Structure annealed in 13 s, f = 0.290954. Structure annealed in 13 s, f = 1.30598. Structure annealed in 13 s, f = 0.266907. Structure annealed in 13 s, f = 1.22057. Structure annealed in 13 s, f = 0.574772. Structure annealed in 14 s, f = 0.279307. Structure annealed in 13 s, f = 0.604963. Structure annealed in 13 s, f = 0.965695. Structure annealed in 13 s, f = 0.948209. Structure annealed in 13 s, f = 0.568941. Structure annealed in 13 s, f = 2.00547. Structure annealed in 13 s, f = 1.01938. Structure annealed in 12 s, f = 0.744802. Structure annealed in 13 s, f = 0.722221. Structure annealed in 13 s, f = 0.223296. Structure annealed in 13 s, f = 0.916039. Structure annealed in 13 s, f = 0.407765. Structure annealed in 13 s, f = 1.30400. Structure annealed in 13 s, f = 0.304469. Structure annealed in 13 s, f = 1.91015. Structure annealed in 13 s, f = 0.305497. Structure annealed in 13 s, f = 0.433165. Structure annealed in 13 s, f = 0.577174. Structure annealed in 13 s, f = 1.09169. Structure annealed in 13 s, f = 0.624253. Structure annealed in 13 s, f = 1.16837. Structure annealed in 13 s, f = 0.210568. Structure annealed in 13 s, f = 0.458496. Structure annealed in 14 s, f = 0.242587. Structure annealed in 13 s, f = 1.26537. Structure annealed in 13 s, f = 0.645243. Structure annealed in 13 s, f = 2.24349. Structure annealed in 13 s, f = 0.833939. Structure annealed in 13 s, f = 0.525132. Structure annealed in 14 s, f = 0.354719. Structure annealed in 13 s, f = 0.263559. Structure annealed in 13 s, f = 0.528573. 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 0.16 0 1.0 0.18 0 0.7 0.10 0 8.1 2.94 2 0.16 1 1.1 0.22 0 0.7 0.07 0 8.8 2.68 3 0.18 0 1.2 0.13 0 1.2 0.08 0 10.4 2.80 4 0.20 0 1.4 0.15 0 1.0 0.11 0 8.9 2.76 5 0.21 1 1.2 0.27 0 0.7 0.10 0 7.9 3.01 6 0.22 1 1.7 0.21 0 0.9 0.06 0 8.8 2.66 7 0.22 0 1.7 0.17 0 1.1 0.07 0 7.3 2.84 8 0.22 0 1.4 0.18 0 0.8 0.11 0 7.4 2.64 9 0.24 1 1.6 0.22 0 1.0 0.10 0 7.7 2.42 10 0.26 1 1.7 0.20 0 0.9 0.11 0 8.7 2.61 11 0.26 0 1.8 0.16 0 1.1 0.08 0 12.4 1.99 12 0.27 2 1.9 0.23 0 0.6 0.06 0 8.1 2.67 13 0.28 1 1.8 0.21 0 1.1 0.12 0 14.1 3.23 14 0.28 0 1.9 0.12 0 1.6 0.14 0 9.4 2.38 15 0.29 1 1.8 0.26 0 0.9 0.08 0 8.5 2.90 16 0.30 0 1.5 0.20 0 1.2 0.12 0 9.1 3.13 17 0.30 1 2.0 0.25 0 1.0 0.09 0 10.1 2.58 18 0.30 0 2.1 0.16 0 1.5 0.09 0 12.3 2.70 19 0.30 0 2.2 0.16 0 1.2 0.09 0 10.9 2.65 20 0.31 0 2.2 0.18 0 1.0 0.07 0 11.8 2.17 Ave 0.25 1 1.7 0.19 0 1.0 0.09 0 9.5 2.69 +/- 4.70E-02 1 0.4 0.04 0 0.3 0.02 0 1.8 0.29 Min 0.16 0 1.0 0.12 0 0.6 0.06 0 7.3 1.99 Max 0.31 2 2.2 0.27 0 1.6 0.14 0 14.1 3.23 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 35 18 2 1 (GLU- 40) 2 36 18 0 2 (GLU- 85, ARG+ 94) 3 32 17 5 2 (GLU- 40, GLU- 85) 4 33 17 4 2 (GLU- 85, MET 98) 5 38 14 3 1 (SER 100) 6 34 17 3 2 (GLU- 90, MET 98) 7 35 18 3 0 8 37 12 5 2 (ASP- 42, SER 100) 9 36 15 4 1 (GLU- 40) 10 36 19 1 0 11 40 11 3 2 (VAL 84, GLU- 90) 12 42 10 1 3 (LEU 50, SER 88, GLU- 90) 13 40 6 8 2 (LEU 50, SER 100) 14 35 16 3 2 (GLU- 40, VAL 84) 15 39 16 1 0 16 34 16 4 2 (ALA 96, SER 100) 17 37 16 3 0 18 37 12 5 2 (VAL 84, GLU- 85) 19 37 15 4 0 20 32 17 6 1 (ARG+ 94) all 65% 27% 6% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 25-Jan-2005 15:17:16