17-Jan-2005 22:01:22 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, 678 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 1794 peaks, 1115 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, 678 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1002 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 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 10 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- 74 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 10 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 678 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, 116 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, 678 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1115 peaks, 1115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1115 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 380 of 1115 peaks, 380 of 1115 assignments selected. Calibration function: 3.00E+06 * 1/d**6 324 upper limits added, 2 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 542 of 1115 peaks, 542 of 1115 assignments selected. 542 of 1115 peaks, 542 of 1115 assignments selected. Calibration function: 5.21E+05 * 1/d**4 414 upper limits added, 26 at lower, 80 at upper limit, average 4.45 A. Calibration class: methyl 193 of 1115 peaks, 193 of 1115 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, 910 upper limits, 910 assignments. - bc019267: distance delete 910 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 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 10 shifts with spread larger than tolerance. - bc019267: caliba bb=6.5E+06 dmax=5.5 Calibration class: backbone 398 of 543 peaks, 398 of 543 assignments selected. Calibration function: 6.50E+06 * 1/d**6 328 upper limits added, 0 at lower, 0 at upper limit, average 3.55 A. Calibration class: side-chain 101 of 543 peaks, 101 of 543 assignments selected. 101 of 543 peaks, 101 of 543 assignments selected. Calibration function: 1.13E+06 * 1/d**4 96 upper limits added, 0 at lower, 28 at upper limit, average 5.11 A. Calibration class: methyl 44 of 543 peaks, 44 of 543 assignments selected. Calibration function: 3.76E+05 * 1/d**4 44 upper limits added, 0 at lower, 12 at upper limit, average 5.67 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 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 10 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, 116 peaks, 116 assignments. - bc019267: peaks set volume=abs(volume) Volume of 116 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 116 peaks, 0 of 116 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 101 of 116 peaks, 101 of 116 assignments selected. 101 of 116 peaks, 101 of 116 assignments selected. Calibration function: 1.74E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.60 A. Calibration class: methyl 15 of 116 peaks, 15 of 116 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, 100 upper limits, 100 assignments. - bc019267: distance delete 100 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 910 upper limits, 910 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, 100 upper limits, 100 assignments. - bc019267: distance modify Number of modified constraints: 736 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HA1 GLY 49 13.25 Upper HB3 LEU 45 - HA1 GLY 49 13.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA2 GLY 49 13.25 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 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 20.00 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 - QD TYR 59 20.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 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 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 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 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QE TYR 59 6.00 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 - QE PHE 60 11.50 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 HB3 PHE 41 - QD2 LEU 50 5.00 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 13.25 Upper QD2 LEU 45 - HA1 GLY 49 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.25 Upper QD1 ILE 61 - HD21 ASN 65 13.25 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 QD TYR 87 - HN VAL 102 1.00 Upper QD TYR 87 - HN ALA 92 3.75 Upper QD TYR 87 - HN TYR 101 1.50 Upper HG LEU 54 - HN LEU 82 1.00 Upper HG LEU 45 - HN LEU 50 6.75 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 HZ PHE 60 - HE1 HIS 69 2.50 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HA2 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 HG LEU 66 - QD PHE 70 11.25 Upper QE PHE 60 - HN LEU 66 11.75 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 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA1 GLY 49 - QE TYR 59 6.00 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 HB3 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 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 1.00 Upper QG PRO 37 - QD PRO 43 1.00 Upper HA GLU- 40 - QG LYS+ 80 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 - QA GLY 49 13.25 Upper HB2 LEU 45 - HA2 GLY 49 13.25 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 13.25 Upper QQD LEU 45 - QA GLY 49 13.25 Upper QD1 LEU 45 - HA1 GLY 49 13.25 Upper QD1 LEU 45 - HA2 GLY 49 13.25 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 QQD LEU 54 - HN LEU 82 1.00 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 - QD TYR 87 0.00 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 1.50 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, 736 upper limits, 736 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 222 218 166 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.07612. Structure annealed in 13 s, f = 2.33593. Structure annealed in 14 s, f = 48.3105. Structure annealed in 13 s, f = 1.06018. Structure annealed in 14 s, f = 0.665068. Structure annealed in 14 s, f = 2.97419. Structure annealed in 14 s, f = 2.47489. Structure annealed in 14 s, f = 6.15958. Structure annealed in 14 s, f = 0.878238. Structure annealed in 13 s, f = 4.23059. Structure annealed in 14 s, f = 1.41318. Structure annealed in 13 s, f = 1.80748. Structure annealed in 13 s, f = 1.50980. Structure annealed in 14 s, f = 1.95109. Structure annealed in 14 s, f = 1.08744. Structure annealed in 14 s, f = 1.98198. Structure annealed in 14 s, f = 4.24411. Structure annealed in 13 s, f = 2.01583. Structure annealed in 14 s, f = 6.55000. Structure annealed in 13 s, f = 1.73194. Structure annealed in 14 s, f = 5.00358. Structure annealed in 14 s, f = 3.52378. Structure annealed in 14 s, f = 28.0268. Structure annealed in 14 s, f = 1.28101. Structure annealed in 14 s, f = 1.21483. Structure annealed in 13 s, f = 1.01374. Structure annealed in 14 s, f = 1.90086. Structure annealed in 14 s, f = 1.22649. Structure annealed in 14 s, f = 1.05042. Structure annealed in 14 s, f = 0.783629. Structure annealed in 14 s, f = 4.84844. Structure annealed in 13 s, f = 1.37944. Structure annealed in 14 s, f = 0.633405. Structure annealed in 14 s, f = 7.26992. Structure annealed in 14 s, f = 3.39712. Structure annealed in 14 s, f = 4.40261. Structure annealed in 13 s, f = 4.28790. Structure annealed in 14 s, f = 5.24785. Structure annealed in 14 s, f = 5.41652. Structure annealed in 14 s, f = 1.16966. Structure annealed in 14 s, f = 1.62994. Structure annealed in 14 s, f = 1.30967. Structure annealed in 14 s, f = 0.871708. Structure annealed in 13 s, f = 1.66500. Structure annealed in 14 s, f = 1.92165. Structure annealed in 14 s, f = 1.54474. Structure annealed in 14 s, f = 1.33098. Structure annealed in 14 s, f = 1.24718. Structure annealed in 14 s, f = 1.34317. Structure annealed in 14 s, f = 0.774852. Structure annealed in 12 s, f = 1.62516. Structure annealed in 13 s, f = 0.997180. Structure annealed in 13 s, f = 4.06695. Structure annealed in 13 s, f = 1.23549. Structure annealed in 13 s, f = 6.85768. Structure annealed in 13 s, f = 4.35213. Structure annealed in 14 s, f = 0.965067. Structure annealed in 13 s, f = 4.87506. Structure annealed in 14 s, f = 1.22382. Structure annealed in 13 s, f = 5.04755. Structure annealed in 13 s, f = 2.93072. Structure annealed in 14 s, f = 1.25826. Structure annealed in 14 s, f = 1.03576. Structure annealed in 14 s, f = 1.64805. Structure annealed in 14 s, f = 2.44651. Structure annealed in 14 s, f = 2.27960. Structure annealed in 14 s, f = 0.834418. Structure annealed in 14 s, f = 1.63193. Structure annealed in 14 s, f = 1.34659. Structure annealed in 14 s, f = 6.30979. Structure annealed in 14 s, f = 4.39033. Structure annealed in 14 s, f = 1.62639. Structure annealed in 14 s, f = 4.87276. Structure annealed in 14 s, f = 1.37026. Structure annealed in 14 s, f = 0.514702. Structure annealed in 12 s, f = 4.10072. Structure annealed in 13 s, f = 1.24369. Structure annealed in 13 s, f = 4.79640. Structure annealed in 14 s, f = 1.44144. Structure annealed in 14 s, f = 0.989184. Structure annealed in 14 s, f = 1.89893. Structure annealed in 13 s, f = 1.06081. Structure annealed in 13 s, f = 4.54860. Structure annealed in 14 s, f = 4.88770. Structure annealed in 14 s, f = 44.2455. Structure annealed in 14 s, f = 1.29001. Structure annealed in 13 s, f = 1.46847. Structure annealed in 13 s, f = 5.16642. Structure annealed in 14 s, f = 3.13329. Structure annealed in 14 s, f = 3.83531. Structure annealed in 14 s, f = 1.59768. Structure annealed in 13 s, f = 1.36673. Structure annealed in 14 s, f = 0.834890. Structure annealed in 14 s, f = 2.20400. Structure annealed in 14 s, f = 1.84182. Structure annealed in 14 s, f = 2.80093. Structure annealed in 14 s, f = 1.50435. Structure annealed in 14 s, f = 4.76756. Structure annealed in 14 s, f = 1.79946. Structure annealed in 14 s, f = 2.12354. 100 structures finished in 57 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 0.51 1 3.4 0.21 0 1.9 0.11 0 14.5 2.03 2 0.63 2 3.5 0.35 0 1.9 0.11 0 11.1 1.65 3 0.67 1 4.1 0.25 0 1.7 0.10 0 17.6 2.22 4 0.77 2 4.6 0.32 0 2.1 0.11 0 19.7 2.33 5 0.78 2 3.7 0.21 1 2.7 0.29 0 14.7 2.31 6 0.83 2 4.6 0.29 0 2.4 0.19 0 10.4 1.48 7 0.83 3 4.4 0.31 0 2.4 0.15 0 14.8 1.99 8 0.87 1 4.0 0.34 0 2.7 0.19 0 26.5 3.21 9 0.88 2 4.1 0.25 0 2.7 0.15 0 22.8 3.42 10 0.97 6 4.6 0.26 0 2.6 0.16 0 26.5 4.10 11 0.99 2 5.3 0.28 0 2.9 0.13 0 26.2 3.57 12 1.00 6 5.0 0.25 0 2.8 0.13 0 16.6 2.74 13 1.01 5 5.1 0.26 0 2.6 0.17 0 19.3 2.97 14 1.04 4 4.9 0.33 0 2.9 0.14 0 26.2 3.73 15 1.05 3 5.8 0.27 0 2.7 0.11 0 31.0 3.45 16 1.06 5 5.3 0.26 0 3.3 0.10 0 19.8 3.51 17 1.06 2 4.5 0.39 0 2.3 0.11 0 27.4 4.78 18 1.08 3 5.2 0.29 0 3.0 0.20 0 16.4 1.55 19 1.09 4 5.1 0.34 0 2.3 0.15 0 28.5 4.30 20 1.17 3 5.1 0.25 0 3.4 0.18 0 9.5 2.07 Ave 0.91 3 4.6 0.29 0 2.6 0.15 0 20.0 2.87 +/- 0.17 2 0.6 0.05 0 0.4 0.04 0 6.4 0.95 Min 0.51 1 3.4 0.21 0 1.7 0.10 0 9.5 1.48 Max 1.17 6 5.8 0.39 1 3.4 0.29 0 31.0 4.78 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 42 10 4 0 2 40 11 4 1 (PHE 41) 3 41 11 4 0 4 40 11 4 1 (SER 100) 5 41 10 5 0 6 41 10 5 0 7 42 10 4 0 8 40 14 1 1 (PHE 41) 9 38 16 2 0 10 39 15 1 1 (PHE 41) 11 41 14 1 0 12 40 12 4 0 13 37 17 2 0 14 40 11 5 0 15 43 9 3 1 (SER 100) 16 39 12 4 1 (MET 98) 17 42 9 4 1 (VAL 84) 18 37 14 4 1 (VAL 84) 19 40 11 4 1 (PHE 41) 20 40 12 4 0 all 72% 21% 6% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Jan-2005 22:03:50