25-Jan-2005 14:59:21 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=4.0E+06 dmax=5.5 Calibration class: backbone 380 of 1125 peaks, 380 of 1125 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 552 of 1125 peaks, 552 of 1125 assignments selected. 552 of 1125 peaks, 552 of 1125 assignments selected. Calibration function: 6.94E+05 * 1/d**4 421 upper limits added, 16 at lower, 116 at upper limit, average 4.65 A. Calibration class: methyl 193 of 1125 peaks, 193 of 1125 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, 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=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, 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 Too restrictive distance constraints: limit dmin dmax Upper HA PHE 70 - HZ PHE 70 5.50 5.72 7.25 Number of modified constraints: 707 - 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 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 HG LEU 66 - QD PHE 70 10.75 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 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 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 HG13 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 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, 707 upper limits, 707 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 194 218 170 125 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.78932. Structure annealed in 13 s, f = 0.902782. Structure annealed in 13 s, f = 0.977368. Structure annealed in 13 s, f = 0.980045. Structure annealed in 13 s, f = 0.876590. Structure annealed in 13 s, f = 0.827518. Structure annealed in 13 s, f = 1.08090. Structure annealed in 14 s, f = 0.463212. Structure annealed in 13 s, f = 0.619428. Structure annealed in 13 s, f = 1.01262. Structure annealed in 13 s, f = 0.582212. Structure annealed in 13 s, f = 0.604805. Structure annealed in 13 s, f = 0.806392. Structure annealed in 13 s, f = 0.865035. Structure annealed in 13 s, f = 1.02152. Structure annealed in 13 s, f = 0.624241. Structure annealed in 13 s, f = 0.772801. Structure annealed in 13 s, f = 22.4253. Structure annealed in 13 s, f = 1.46011. Structure annealed in 13 s, f = 0.470583. Structure annealed in 13 s, f = 31.5641. Structure annealed in 13 s, f = 0.581973. Structure annealed in 13 s, f = 0.336033. Structure annealed in 13 s, f = 0.350955. Structure annealed in 13 s, f = 0.631726. Structure annealed in 12 s, f = 1.08713. Structure annealed in 13 s, f = 0.575557. Structure annealed in 13 s, f = 2.33096. Structure annealed in 13 s, f = 0.388722. Structure annealed in 13 s, f = 2.71457. Structure annealed in 13 s, f = 8.65405. Structure annealed in 14 s, f = 0.470436. Structure annealed in 13 s, f = 3.22677. Structure annealed in 13 s, f = 0.892656. Structure annealed in 13 s, f = 1.16269. Structure annealed in 13 s, f = 1.17893. Structure annealed in 13 s, f = 1.74956. Structure annealed in 13 s, f = 0.319089. Structure annealed in 13 s, f = 1.07569. Structure annealed in 13 s, f = 2.36727. Structure annealed in 13 s, f = 0.680207. Structure annealed in 13 s, f = 0.707512. Structure annealed in 13 s, f = 0.836463. Structure annealed in 13 s, f = 5.70114. Structure annealed in 13 s, f = 0.858549. Structure annealed in 13 s, f = 2.37552. Structure annealed in 13 s, f = 0.343236. Structure annealed in 13 s, f = 0.671225. Structure annealed in 13 s, f = 1.17718. Structure annealed in 13 s, f = 5.12546. Structure annealed in 12 s, f = 37.8571. Structure annealed in 13 s, f = 0.371195. Structure annealed in 13 s, f = 0.745338. Structure annealed in 13 s, f = 0.591619. Structure annealed in 13 s, f = 0.941820. Structure annealed in 13 s, f = 1.38263. Structure annealed in 13 s, f = 0.750851. Structure annealed in 13 s, f = 0.734716. Structure annealed in 14 s, f = 0.436936. Structure annealed in 13 s, f = 0.647314. Structure annealed in 13 s, f = 0.866937. Structure annealed in 13 s, f = 0.822008. Structure annealed in 13 s, f = 1.19677. Structure annealed in 13 s, f = 0.733741. Structure annealed in 13 s, f = 1.17469. Structure annealed in 13 s, f = 1.02619. Structure annealed in 13 s, f = 1.47936. Structure annealed in 13 s, f = 1.32847. Structure annealed in 13 s, f = 0.531403. Structure annealed in 13 s, f = 2.26741. Structure annealed in 13 s, f = 0.530978. Structure annealed in 13 s, f = 0.626917. Structure annealed in 13 s, f = 0.533726. Structure annealed in 13 s, f = 0.716252. Structure annealed in 13 s, f = 1.71812. Structure annealed in 12 s, f = 0.772146. Structure annealed in 13 s, f = 1.69495. Structure annealed in 13 s, f = 1.52848. Structure annealed in 13 s, f = 13.7739. Structure annealed in 13 s, f = 0.737714. Structure annealed in 13 s, f = 1.27543. Structure annealed in 13 s, f = 14.6322. Structure annealed in 13 s, f = 0.418630. Structure annealed in 13 s, f = 0.519085. Structure annealed in 13 s, f = 1.14403. Structure annealed in 13 s, f = 1.05065. Structure annealed in 13 s, f = 0.473553. Structure annealed in 13 s, f = 3.48072. Structure annealed in 13 s, f = 1.15093. Structure annealed in 13 s, f = 2.11667. Structure annealed in 13 s, f = 4.75744. Structure annealed in 13 s, f = 0.456247. Structure annealed in 13 s, f = 39.7774. Structure annealed in 13 s, f = 0.819923. Structure annealed in 13 s, f = 1.01040. Structure annealed in 13 s, f = 0.359110. Structure annealed in 13 s, f = 0.307400. Structure annealed in 13 s, f = 1.03675. Structure annealed in 13 s, f = 1.62762. Structure annealed in 13 s, f = 1.17909. 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 0.31 1 1.5 0.33 0 0.9 0.19 0 9.2 2.15 2 0.32 1 1.2 0.39 0 0.7 0.12 0 9.5 3.66 3 0.34 1 1.6 0.37 0 1.0 0.11 0 9.7 1.78 4 0.34 1 2.0 0.39 0 0.8 0.06 0 9.4 2.48 5 0.35 1 1.8 0.40 0 1.0 0.08 0 9.0 3.04 6 0.36 1 1.6 0.41 0 0.8 0.11 0 8.1 2.11 7 0.37 2 1.5 0.38 0 0.8 0.11 0 8.6 3.05 8 0.39 3 1.9 0.36 0 1.0 0.11 0 8.4 2.52 9 0.42 1 2.4 0.42 0 1.1 0.07 0 11.7 3.09 10 0.44 2 2.3 0.44 0 0.9 0.10 0 12.6 2.31 11 0.46 1 2.2 0.41 0 1.1 0.09 0 9.7 3.17 12 0.46 2 2.0 0.40 0 1.6 0.09 0 12.1 2.75 13 0.47 2 1.9 0.44 0 1.2 0.12 0 8.9 2.53 14 0.47 2 2.0 0.40 0 1.0 0.07 0 6.4 2.03 15 0.47 1 2.2 0.43 0 1.2 0.10 0 8.7 2.96 16 0.52 2 2.5 0.34 0 1.6 0.11 0 11.9 2.35 17 0.53 2 2.8 0.38 0 1.2 0.08 0 11.7 2.82 18 0.53 3 2.1 0.40 0 1.2 0.15 0 9.0 2.73 19 0.53 3 2.9 0.42 0 1.3 0.08 0 11.8 3.98 20 0.58 3 2.6 0.32 0 2.0 0.16 0 18.1 2.32 Ave 0.43 2 2.1 0.39 0 1.1 0.11 0 10.2 2.69 +/- 7.98E-02 1 0.4 0.03 0 0.3 0.03 0 2.4 0.54 Min 0.31 1 1.2 0.32 0 0.7 0.06 0 6.4 1.78 Max 0.58 3 2.9 0.44 0 2.0 0.19 0 18.1 3.98 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 4 0 2 43 10 2 1 (SER 100) 3 41 11 4 0 4 44 11 0 1 (LEU 50) 5 39 10 4 3 (GLU- 40, TYR 87, SER 100) 6 40 14 0 2 (GLU- 40, GLU- 85) 7 41 14 1 0 8 37 15 2 2 (GLU- 40, LEU 50) 9 41 12 1 2 (VAL 84, TYR 87) 10 42 9 5 0 11 42 11 3 0 12 42 12 2 0 13 41 13 1 1 (GLU- 40) 14 43 9 4 0 15 42 8 4 2 (GLU- 40, PHE 41) 16 44 11 1 0 17 43 10 3 0 18 41 13 2 0 19 42 10 2 2 (VAL 84, GLU- 85) 20 40 15 1 0 all 74% 20% 4% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 25-Jan-2005 15:01:47