17-Jan-2005 23:40:01 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, 1782 peaks, 1105 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 HB3 PRO 37 1.983 1.986 0.324 7 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 7.573 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 10 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 408 1 0.322 HB3 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 0.279 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 26 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 Peak list "n15no.peaks" read, 1000 peaks, 544 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 *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. Peak list "c13noar.peaks" read, 228 peaks, 115 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 98 1 -0.072 HG3 PRO 46 1 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, 1102 peaks, 1102 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1102 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 37 1.983 2.143 0.324 6 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 7.573 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 10 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 378 of 1102 peaks, 378 of 1102 assignments selected. Calibration function: 3.00E+06 * 1/d**6 323 upper limits added, 2 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 531 of 1102 peaks, 531 of 1102 assignments selected. 531 of 1102 peaks, 531 of 1102 assignments selected. Calibration function: 5.21E+05 * 1/d**4 406 upper limits added, 24 at lower, 80 at upper limit, average 4.46 A. Calibration class: methyl 193 of 1102 peaks, 193 of 1102 assignments selected. Calibration function: 1.74E+05 * 1/d**4 172 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, 901 upper limits, 901 assignments. - bc019267: distance delete 901 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 543 peaks, 543 assignments. - bc019267: peaks set volume=abs(volume) Volume of 543 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 543 peaks, 401 of 543 assignments selected. Calibration function: 7.00E+06 * 1/d**6 331 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 97 of 543 peaks, 97 of 543 assignments selected. 97 of 543 peaks, 97 of 543 assignments selected. Calibration function: 1.22E+06 * 1/d**4 92 upper limits added, 0 at lower, 28 at upper limit, average 5.13 A. Calibration class: methyl 45 of 543 peaks, 45 of 543 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, 468 upper limits, 468 assignments. - bc019267: distance delete 468 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 *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. Peak list "./c13noar.peaks" read, 115 peaks, 115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 115 peaks set. - bc019267: caliba bb=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 115 peaks, 0 of 115 assignments selected. Calibration function: 1.50E+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: 2.60E+05 * 1/d**4 84 upper limits added, 1 at lower, 1 at upper limit, average 5.97 A. Calibration class: methyl 15 of 115 peaks, 15 of 115 assignments selected. Calibration function: 8.68E+04 * 1/d**4 15 upper limits added, 0 at lower, 0 at upper limit, average 6.44 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, 901 upper limits, 901 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 468 upper limits, 468 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: 720 - 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 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 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 ARG+ 52 - QD TYR 59 20.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 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 - HB3 SER 63 2.50 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 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 20.00 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 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 45 - HA1 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 - HA2 GLY 49 14.25 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 7.00 Upper HN SER 72 - HN LYS+ 76 3.50 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper QD TYR 87 - HN ALA 92 3.75 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 20.00 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 QD1 ILE 61 - HD21 ASN 65 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.25 Upper QD PHE 70 - HE1 HIS 75 2.00 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HB3 ARG+ 52 - QD TYR 59 20.00 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 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 7.00 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper HG LEU 66 - QD PHE 70 11.25 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper QE PHE 70 - HE1 HIS 75 2.00 Upper HG LEU 66 - QE PHE 70 11.25 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HD2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 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 2.00 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD1 LEU 79 7.00 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 3.75 Upper HD2 HIS 75 - QD2 LEU 79 7.00 Upper HD2 HIS 75 - QD1 LEU 79 7.00 Upper QB PRO 37 - QD PRO 43 1.00 Upper QG PRO 37 - QD PRO 43 1.00 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 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 - QD PHE 70 7.00 Upper QB CYS 53 - QE PHE 70 7.00 Upper QB CYS 53 - HZ PHE 70 7.00 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 11.25 Upper QQD LEU 66 - QD PHE 70 11.25 Upper QQD LEU 66 - QE PHE 70 11.25 Upper QQD LEU 66 - HZ PHE 70 11.25 Upper QB SER 72 - HN LYS+ 76 3.50 Upper QG LYS+ 73 - HN LYS+ 77 2.50 Upper QE LYS+ 73 - QG LYS+ 77 2.50 Upper HD2 HIS 75 - QQD LEU 79 7.00 Upper HE1 HIS 75 - QQD LEU 79 7.00 Upper QB GLN 81 - HA GLN 89 1.50 Upper QG GLN 81 - HA GLN 89 1.50 Upper QG GLN 81 - HN GLU- 90 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, 720 upper limits, 720 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 217 218 166 119 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.340545. Structure annealed in 13 s, f = 0.680689. Structure annealed in 12 s, f = 0.373986. Structure annealed in 13 s, f = 0.347041. Structure annealed in 13 s, f = 12.6661. Structure annealed in 13 s, f = 0.522489. Structure annealed in 13 s, f = 0.365611. Structure annealed in 13 s, f = 0.262592. Structure annealed in 13 s, f = 0.469308. Structure annealed in 13 s, f = 0.818700. Structure annealed in 13 s, f = 1.75977. Structure annealed in 13 s, f = 1.93672. Structure annealed in 13 s, f = 0.431210. Structure annealed in 13 s, f = 0.356218. Structure annealed in 13 s, f = 0.574428. Structure annealed in 13 s, f = 0.356258. Structure annealed in 13 s, f = 0.522388. Structure annealed in 13 s, f = 0.847029. Structure annealed in 13 s, f = 0.428129. Structure annealed in 13 s, f = 0.606965. Structure annealed in 12 s, f = 5.24070. Structure annealed in 13 s, f = 0.424242. Structure annealed in 13 s, f = 0.440695. Structure annealed in 13 s, f = 0.164059. Structure annealed in 13 s, f = 0.237653. Structure annealed in 12 s, f = 0.476444. Structure annealed in 13 s, f = 0.916403. Structure annealed in 12 s, f = 1.38116. Structure annealed in 13 s, f = 19.0999. Structure annealed in 13 s, f = 0.185266. Structure annealed in 13 s, f = 0.383635. Structure annealed in 13 s, f = 1.69114. Structure annealed in 13 s, f = 1.01054. Structure annealed in 13 s, f = 0.610288. Structure annealed in 13 s, f = 0.390212. Structure annealed in 13 s, f = 0.383386. Structure annealed in 13 s, f = 1.26323. Structure annealed in 13 s, f = 0.200865. Structure annealed in 13 s, f = 0.760318. Structure annealed in 13 s, f = 0.305483. Structure annealed in 12 s, f = 0.887415. Structure annealed in 13 s, f = 0.987704. Structure annealed in 13 s, f = 7.82634. Structure annealed in 13 s, f = 0.260127. Structure annealed in 13 s, f = 0.428251. Structure annealed in 13 s, f = 0.257440. Structure annealed in 13 s, f = 3.36984. Structure annealed in 13 s, f = 1.84983. Structure annealed in 13 s, f = 0.415202. Structure annealed in 13 s, f = 1.70210. Structure annealed in 12 s, f = 0.174459. Structure annealed in 12 s, f = 0.762949. Structure annealed in 13 s, f = 0.456582. Structure annealed in 12 s, f = 3.72382. Structure annealed in 12 s, f = 0.525306. Structure annealed in 13 s, f = 0.619195. Structure annealed in 13 s, f = 0.188897. Structure annealed in 13 s, f = 0.375398. Structure annealed in 13 s, f = 1.31552. Structure annealed in 13 s, f = 0.649998. Structure annealed in 13 s, f = 1.04051. Structure annealed in 13 s, f = 0.600836. Structure annealed in 13 s, f = 0.248547. Structure annealed in 13 s, f = 0.556168. Structure annealed in 13 s, f = 0.423290. Structure annealed in 13 s, f = 0.661931. Structure annealed in 13 s, f = 0.208452. Structure annealed in 13 s, f = 1.21257. Structure annealed in 13 s, f = 1.19192. Structure annealed in 13 s, f = 0.223484. Structure annealed in 13 s, f = 0.545835. Structure annealed in 13 s, f = 0.489705. Structure annealed in 13 s, f = 0.260749. Structure annealed in 13 s, f = 1.03148. Structure annealed in 13 s, f = 0.359301. Structure annealed in 11 s, f = 0.815503. Structure annealed in 13 s, f = 0.344605. Structure annealed in 12 s, f = 0.917088. Structure annealed in 13 s, f = 0.515694. Structure annealed in 13 s, f = 0.482493. Structure annealed in 13 s, f = 1.21346. Structure annealed in 13 s, f = 0.515241. Structure annealed in 13 s, f = 0.164798. Structure annealed in 12 s, f = 2.40187. Structure annealed in 12 s, f = 0.343736. Structure annealed in 13 s, f = 0.230297. Structure annealed in 13 s, f = 0.177432. Structure annealed in 13 s, f = 0.451036. Structure annealed in 13 s, f = 0.345598. Structure annealed in 12 s, f = 3.76324. Structure annealed in 12 s, f = 0.288009. Structure annealed in 13 s, f = 0.382466. Structure annealed in 13 s, f = 1.66031. Structure annealed in 13 s, f = 0.465208. Structure annealed in 13 s, f = 0.123286. Structure annealed in 13 s, f = 0.513652. Structure annealed in 13 s, f = 0.283860. Structure annealed in 13 s, f = 0.669479. Structure annealed in 14 s, f = 0.566844. Structure annealed in 14 s, f = 0.136141. 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 0.12 0 1.5 0.14 0 0.4 0.06 0 1.0 0.28 2 0.14 0 1.4 0.14 0 0.7 0.10 0 4.8 1.14 3 0.16 0 1.5 0.20 0 0.5 0.06 0 2.3 0.81 4 0.16 0 1.4 0.17 0 0.9 0.06 0 2.8 1.15 5 0.17 0 1.7 0.18 0 0.7 0.09 0 4.5 0.58 6 0.18 0 1.3 0.15 0 0.7 0.11 0 1.2 0.61 7 0.19 0 1.7 0.18 0 0.6 0.07 0 3.4 1.15 8 0.19 0 1.4 0.19 0 0.5 0.11 0 2.7 1.15 9 0.20 0 1.4 0.18 0 0.7 0.08 0 0.6 0.16 10 0.21 0 1.4 0.14 0 0.9 0.14 0 1.5 0.67 11 0.22 0 1.9 0.14 0 1.2 0.10 0 2.4 1.01 12 0.23 0 1.6 0.14 0 0.9 0.14 0 3.8 1.15 13 0.24 1 1.9 0.32 0 0.4 0.06 0 1.6 0.60 14 0.25 1 1.6 0.31 0 0.5 0.08 0 2.0 0.44 15 0.26 0 1.9 0.16 0 0.9 0.11 0 2.4 0.68 16 0.26 0 1.7 0.18 0 0.6 0.11 0 1.4 0.43 17 0.26 2 1.6 0.29 0 0.8 0.09 0 2.9 1.15 18 0.26 0 2.4 0.15 0 0.8 0.07 0 6.5 1.00 19 0.28 1 1.9 0.25 0 0.9 0.08 0 7.6 1.81 20 0.29 1 1.6 0.31 0 0.5 0.11 0 1.4 0.46 Ave 0.21 0 1.6 0.20 0 0.7 0.09 0 2.8 0.82 +/- 4.73E-02 1 0.3 0.06 0 0.2 0.02 0 1.8 0.39 Min 0.12 0 1.3 0.14 0 0.4 0.06 0 0.6 0.16 Max 0.29 2 2.4 0.32 0 1.2 0.14 0 7.6 1.81 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 14 1 0 2 41 11 2 2 (ASP- 42, MET 98) 3 42 11 3 0 4 41 13 1 1 (TYR 87) 5 45 9 2 0 6 43 10 2 1 (GLU- 85) 7 44 7 4 1 (GLU- 85) 8 45 9 2 0 9 41 11 3 1 (TYR 87) 10 38 15 2 1 (PHE 41) 11 40 14 2 0 12 40 13 3 0 13 44 9 2 1 (SER 100) 14 43 10 2 1 (SER 100) 15 42 11 2 1 (GLU- 85) 16 43 10 2 1 (MET 98) 17 39 12 5 0 18 40 11 3 2 (GLU- 85, MET 98) 19 41 12 2 1 (GLU- 85) 20 39 15 2 0 all 74% 20% 4% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Jan-2005 23:42:27