17-Jan-2005 23:45:29 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, 999 peaks, 543 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, 542 peaks, 542 assignments. - bc019267: peaks set volume=abs(volume) Volume of 542 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 542 peaks, 401 of 542 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 96 of 542 peaks, 96 of 542 assignments selected. 96 of 542 peaks, 96 of 542 assignments selected. Calibration function: 1.22E+06 * 1/d**4 91 upper limits added, 0 at lower, 27 at upper limit, average 5.10 A. Calibration class: methyl 45 of 542 peaks, 45 of 542 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, 467 upper limits, 467 assignments. - bc019267: distance delete 467 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=1.0E+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 100 of 115 peaks, 100 of 115 assignments selected. 100 of 115 peaks, 100 of 115 assignments selected. Calibration function: 1.74E+05 * 1/d**4 84 upper limits added, 4 at lower, 0 at upper limit, average 5.58 A. Calibration class: methyl 15 of 115 peaks, 15 of 115 assignments selected. Calibration function: 5.79E+04 * 1/d**4 15 upper limits added, 0 at lower, 0 at upper limit, average 6.04 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, 467 upper limits, 467 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: 719 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 14.25 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 HG13 ILE 61 - HD22 ASN 65 13.25 Upper HG12 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 HB3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 ARG+ 52 - QD TYR 59 20.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QD PHE 70 11.25 Upper HG3 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 - HB2 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 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HD2 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 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 7.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD1 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 HE1 HIS 75 - QD1 LEU 79 7.00 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 HN SER 72 - HN LYS+ 76 3.50 Upper HN CYS 53 - HN ARG+ 58 7.25 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS 53 - HN ARG+ 58 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 HG13 ILE 61 - HD21 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 2.00 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA1 GLY 49 - QD TYR 59 6.00 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 QD PHE 70 - HE1 HIS 75 2.00 Upper HB3 CYS 53 - QD PHE 70 7.00 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 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HG2 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 - QD2 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 2.75 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 1.00 Upper QG GLN 81 - HA GLN 89 1.00 Upper QB TYR 87 - QB GLU- 91 3.50 Upper QB TYR 87 - QB ALA 92 2.75 Upper QB TYR 87 - HA TYR 101 0.00 Upper QD TYR 87 - QB GLU- 91 3.50 Upper QE TYR 87 - QB GLU- 91 3.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 719 upper limits, 719 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 219 217 165 118 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 5.26871. Structure annealed in 13 s, f = 34.6641. Structure annealed in 13 s, f = 1.05652. Structure annealed in 13 s, f = 0.464266. Structure annealed in 13 s, f = 1.81590. Structure annealed in 13 s, f = 1.27888. Structure annealed in 13 s, f = 4.96885. Structure annealed in 13 s, f = 5.94840. Structure annealed in 13 s, f = 0.457668. Structure annealed in 13 s, f = 0.298019. Structure annealed in 13 s, f = 0.609531. Structure annealed in 13 s, f = 4.39769. Structure annealed in 13 s, f = 0.702742. Structure annealed in 13 s, f = 3.93767. Structure annealed in 12 s, f = 0.461293. Structure annealed in 13 s, f = 0.696684. Structure annealed in 13 s, f = 0.586069. Structure annealed in 13 s, f = 0.781811. Structure annealed in 13 s, f = 0.276965. Structure annealed in 12 s, f = 4.29706. Structure annealed in 13 s, f = 0.931465. Structure annealed in 13 s, f = 0.310703. Structure annealed in 13 s, f = 0.821029. Structure annealed in 13 s, f = 0.642746. Structure annealed in 13 s, f = 1.03905. Structure annealed in 12 s, f = 4.42701. Structure annealed in 12 s, f = 1.34771. Structure annealed in 13 s, f = 0.486862. Structure annealed in 13 s, f = 1.12767. Structure annealed in 13 s, f = 0.946071. Structure annealed in 13 s, f = 0.376663. Structure annealed in 13 s, f = 1.15220. Structure annealed in 12 s, f = 1.20082. Structure annealed in 13 s, f = 30.5639. Structure annealed in 13 s, f = 3.51103. Structure annealed in 13 s, f = 1.03113. Structure annealed in 12 s, f = 1.77075. Structure annealed in 13 s, f = 1.04432. Structure annealed in 13 s, f = 0.795875. Structure annealed in 13 s, f = 0.509180. Structure annealed in 13 s, f = 0.408674. Structure annealed in 13 s, f = 1.24200. Structure annealed in 13 s, f = 1.07656. Structure annealed in 13 s, f = 0.169389. Structure annealed in 13 s, f = 1.86398. Structure annealed in 13 s, f = 0.507159. Structure annealed in 13 s, f = 0.891411. Structure annealed in 13 s, f = 0.480734. Structure annealed in 13 s, f = 0.954008. Structure annealed in 13 s, f = 0.528758. Structure annealed in 12 s, f = 0.842938. Structure annealed in 13 s, f = 0.699560. Structure annealed in 13 s, f = 0.443957. Structure annealed in 13 s, f = 0.313403. Structure annealed in 13 s, f = 0.358048. Structure annealed in 12 s, f = 4.09396. Structure annealed in 13 s, f = 0.851946. Structure annealed in 13 s, f = 0.232783. Structure annealed in 13 s, f = 0.283558. Structure annealed in 13 s, f = 0.520473. Structure annealed in 13 s, f = 1.27466. Structure annealed in 13 s, f = 1.48070. Structure annealed in 13 s, f = 0.265878. Structure annealed in 13 s, f = 2.17841. Structure annealed in 13 s, f = 0.751387. Structure annealed in 13 s, f = 1.12453. Structure annealed in 13 s, f = 3.93509. Structure annealed in 13 s, f = 0.286523. Structure annealed in 13 s, f = 0.860649. Structure annealed in 13 s, f = 2.02648. Structure annealed in 12 s, f = 1.27687. Structure annealed in 13 s, f = 1.00135. Structure annealed in 13 s, f = 3.90997. Structure annealed in 13 s, f = 4.21522. Structure annealed in 13 s, f = 1.14499. Structure annealed in 12 s, f = 0.550112. Structure annealed in 13 s, f = 0.312778. Structure annealed in 13 s, f = 0.269288. Structure annealed in 13 s, f = 4.20803. Structure annealed in 12 s, f = 0.488301. Structure annealed in 12 s, f = 3.71565. Structure annealed in 13 s, f = 0.673318. Structure annealed in 13 s, f = 1.00666. Structure annealed in 13 s, f = 0.316029. Structure annealed in 13 s, f = 2.21413. Structure annealed in 13 s, f = 0.843770. Structure annealed in 12 s, f = 3.88898. Structure annealed in 13 s, f = 4.47087. Structure annealed in 12 s, f = 2.05295. Structure annealed in 13 s, f = 3.79692. Structure annealed in 13 s, f = 0.701207. Structure annealed in 13 s, f = 0.731813. Structure annealed in 13 s, f = 0.864176. Structure annealed in 13 s, f = 0.467299. Structure annealed in 12 s, f = 2.22317. Structure annealed in 13 s, f = 0.606772. Structure annealed in 13 s, f = 0.314755. Structure annealed in 13 s, f = 0.831402. Structure annealed in 13 s, f = 5.10489. Structure annealed in 13 s, f = 0.275648. 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 0.17 0 1.9 0.16 0 0.6 0.06 0 7.2 1.16 2 0.23 0 1.8 0.14 0 1.1 0.14 0 7.7 1.33 3 0.27 0 2.0 0.18 0 0.9 0.10 0 9.1 1.64 4 0.27 0 2.3 0.14 0 0.9 0.10 0 9.5 3.26 5 0.28 0 2.1 0.16 0 1.1 0.09 0 6.0 1.44 6 0.28 0 2.2 0.18 0 0.9 0.07 0 4.0 0.92 7 0.28 0 2.1 0.16 0 1.3 0.09 0 5.7 1.28 8 0.29 1 2.0 0.31 0 0.7 0.05 0 2.4 0.67 9 0.30 0 2.3 0.17 0 1.2 0.11 0 4.7 1.05 10 0.31 1 2.6 0.34 0 0.6 0.06 0 4.9 1.03 11 0.31 1 2.5 0.20 0 1.2 0.09 0 3.9 0.69 12 0.31 0 2.1 0.17 0 1.3 0.09 0 1.6 0.68 13 0.31 1 2.4 0.21 0 0.9 0.10 0 6.9 1.15 14 0.32 0 2.3 0.19 0 1.1 0.09 0 3.7 1.51 15 0.36 1 2.0 0.34 0 1.1 0.10 0 2.8 0.68 16 0.38 1 1.8 0.30 0 1.5 0.11 0 3.3 1.23 17 0.41 0 3.2 0.20 0 1.2 0.12 0 5.5 1.55 18 0.44 1 2.6 0.30 0 1.6 0.11 0 2.5 0.62 19 0.46 1 3.0 0.31 0 1.2 0.09 0 8.2 2.43 20 0.46 0 2.4 0.18 1 1.6 0.20 0 9.2 1.32 Ave 0.32 0 2.3 0.22 0 1.1 0.10 0 5.4 1.28 +/- 7.40E-02 0 0.4 0.07 0 0.3 0.03 0 2.4 0.62 Min 0.17 0 1.8 0.14 0 0.6 0.05 0 1.6 0.62 Max 0.46 1 3.2 0.34 1 1.6 0.20 0 9.5 3.26 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 43 10 3 0 2 43 10 2 1 (SER 100) 3 41 14 1 0 4 46 6 4 0 5 45 8 3 0 6 39 13 4 0 7 44 11 1 0 8 41 11 2 2 (PHE 41, SER 83) 9 44 9 2 1 (VAL 84) 10 44 11 1 0 11 42 11 3 0 12 39 14 2 1 (GLU- 85) 13 40 14 2 0 14 46 8 2 0 15 41 10 5 0 16 39 15 2 0 17 43 11 2 0 18 39 14 2 1 (PHE 41) 19 43 7 4 2 (SER 83, SER 100) 20 39 14 3 0 all 75% 20% 4% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Jan-2005 23:48:04