17-Jan-2005 21:24:50 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, 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 CA ALA 39 53.729 52.873 0.856 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 8.243 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 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 2313 3 -0.856 CA ALA 39 2314 3 -0.856 CA ALA 39 2315 3 -0.856 CA ALA 39 2316 3 -0.856 CA ALA 39 2317 3 -0.856 CA ALA 39 2318 3 -0.856 CA ALA 39 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 32 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, 541 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 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 11 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 56 703 1 -0.070 HA2 GLY 47 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 11 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 CA ALA 39 53.729 52.873 0.856 4 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 11 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, 540 peaks, 540 assignments. - bc019267: peaks set volume=abs(volume) Volume of 540 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 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 11 shifts with spread larger than tolerance. - bc019267: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 395 of 540 peaks, 395 of 540 assignments selected. Calibration function: 6.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.50 A. Calibration class: side-chain 101 of 540 peaks, 101 of 540 assignments selected. 101 of 540 peaks, 101 of 540 assignments selected. Calibration function: 1.04E+06 * 1/d**4 96 upper limits added, 1 at lower, 24 at upper limit, average 5.05 A. Calibration class: methyl 44 of 540 peaks, 44 of 540 assignments selected. Calibration function: 3.47E+05 * 1/d**4 44 upper limits added, 0 at lower, 9 at upper limit, average 5.61 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 466 upper limits, 466 assignments. - bc019267: distance delete 466 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 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 11 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, 466 upper limits, 466 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: 743 - bc019267: distance check Distance constraint Score Upper HB3 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 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 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 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 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 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB2 CYS 53 - QD PHE 70 7.00 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 HB3 PHE 41 - QD1 LEU 50 5.00 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 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 HB2 LEU 45 - HN GLY 49 13.25 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 HG12 ILE 61 - HD22 ASN 65 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.25 Upper QD PHE 70 - HE1 HIS 75 2.00 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 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 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 HG LEU 66 - QE PHE 70 11.25 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HA2 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 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, 743 upper limits, 743 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 224 223 166 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 3.68143. Structure annealed in 13 s, f = 2.35960. Structure annealed in 13 s, f = 8.62105. Structure annealed in 14 s, f = 1.52302. Structure annealed in 14 s, f = 2.31274. Structure annealed in 14 s, f = 4.15748. Structure annealed in 14 s, f = 4.77366. Structure annealed in 14 s, f = 1.47821. Structure annealed in 13 s, f = 3.12687. Structure annealed in 14 s, f = 1.59173. Structure annealed in 14 s, f = 9.50130. Structure annealed in 13 s, f = 1.59945. Structure annealed in 13 s, f = 2.81302. Structure annealed in 13 s, f = 1.86249. Structure annealed in 14 s, f = 1.84043. Structure annealed in 14 s, f = 32.9872. Structure annealed in 14 s, f = 4.41713. Structure annealed in 14 s, f = 5.28320. Structure annealed in 14 s, f = 1.92972. Structure annealed in 14 s, f = 5.08912. Structure annealed in 14 s, f = 1.29094. Structure annealed in 13 s, f = 4.17099. Structure annealed in 14 s, f = 1.16207. Structure annealed in 14 s, f = 1.40476. Structure annealed in 14 s, f = 1.63591. Structure annealed in 13 s, f = 0.930931. Structure annealed in 13 s, f = 1.42574. Structure annealed in 13 s, f = 1.18578. Structure annealed in 13 s, f = 1.41108. Structure annealed in 13 s, f = 6.09465. Structure annealed in 13 s, f = 1.88175. Structure annealed in 13 s, f = 3.54578. Structure annealed in 13 s, f = 4.55342. Structure annealed in 14 s, f = 1.26555. Structure annealed in 13 s, f = 1.48745. Structure annealed in 14 s, f = 0.944718. Structure annealed in 14 s, f = 1.04021. Structure annealed in 14 s, f = 1.42145. Structure annealed in 14 s, f = 7.91735. Structure annealed in 14 s, f = 11.1158. Structure annealed in 14 s, f = 5.40391. Structure annealed in 14 s, f = 1.82855. Structure annealed in 14 s, f = 2.49921. Structure annealed in 14 s, f = 2.84548. Structure annealed in 14 s, f = 1.37156. Structure annealed in 14 s, f = 7.10091. Structure annealed in 13 s, f = 5.02346. Structure annealed in 14 s, f = 2.26594. Structure annealed in 14 s, f = 1.81296. Structure annealed in 14 s, f = 1.39272. Structure annealed in 12 s, f = 2.12520. Structure annealed in 14 s, f = 0.633366. Structure annealed in 14 s, f = 2.11682. Structure annealed in 13 s, f = 2.64175. Structure annealed in 13 s, f = 1.44503. Structure annealed in 14 s, f = 1.72892. Structure annealed in 14 s, f = 1.54667. Structure annealed in 14 s, f = 2.29662. Structure annealed in 13 s, f = 3.01464. Structure annealed in 14 s, f = 1.11196. Structure annealed in 13 s, f = 5.75936. Structure annealed in 14 s, f = 9.95488. Structure annealed in 14 s, f = 1.91320. Structure annealed in 14 s, f = 0.824538. Structure annealed in 14 s, f = 2.09913. Structure annealed in 14 s, f = 1.59454. Structure annealed in 14 s, f = 5.27526. Structure annealed in 14 s, f = 1.29910. Structure annealed in 14 s, f = 1.22957. Structure annealed in 13 s, f = 2.63820. Structure annealed in 14 s, f = 1.00087. Structure annealed in 14 s, f = 6.48934. Structure annealed in 14 s, f = 0.807117. Structure annealed in 13 s, f = 4.63850. Structure annealed in 14 s, f = 3.04818. Structure annealed in 12 s, f = 1.27096. Structure annealed in 13 s, f = 2.52471. Structure annealed in 13 s, f = 4.22030. Structure annealed in 13 s, f = 3.41580. Structure annealed in 13 s, f = 4.94957. Structure annealed in 14 s, f = 6.02219. Structure annealed in 14 s, f = 0.722644. Structure annealed in 13 s, f = 4.72915. Structure annealed in 13 s, f = 3.29220. Structure annealed in 14 s, f = 1.34423. Structure annealed in 14 s, f = 3.99378. Structure annealed in 14 s, f = 1.49955. Structure annealed in 14 s, f = 2.34424. Structure annealed in 14 s, f = 1.37710. Structure annealed in 14 s, f = 6.36887. Structure annealed in 14 s, f = 1.11582. Structure annealed in 14 s, f = 6.58200. Structure annealed in 14 s, f = 1.54155. Structure annealed in 14 s, f = 7.08376. Structure annealed in 14 s, f = 2.03561. Structure annealed in 14 s, f = 7.12501. Structure annealed in 13 s, f = 7.61908. Structure annealed in 14 s, f = 1.30768. Structure annealed in 14 s, f = 1.07053. Structure annealed in 14 s, f = 1.84755. 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 0.63 1 3.8 0.23 0 2.1 0.11 0 14.4 2.95 2 0.72 2 4.4 0.29 0 2.2 0.12 0 15.9 1.99 3 0.81 0 4.3 0.19 0 2.7 0.15 0 20.6 3.08 4 0.82 3 4.3 0.36 0 2.2 0.13 0 18.6 2.64 5 0.93 2 5.1 0.22 0 2.8 0.16 0 17.6 4.05 6 0.94 4 5.0 0.28 0 2.7 0.13 0 17.6 2.70 7 1.00 1 5.4 0.38 0 2.7 0.12 0 27.0 3.31 8 1.04 3 5.3 0.42 0 2.4 0.14 0 23.8 3.83 9 1.07 4 5.4 0.24 0 3.2 0.15 0 23.0 2.98 10 1.11 6 5.0 0.31 0 3.8 0.14 0 16.8 2.77 11 1.12 3 5.8 0.29 0 2.8 0.12 0 38.0 4.87 12 1.16 3 4.7 0.29 1 3.3 0.26 0 21.5 2.84 13 1.19 6 5.4 0.43 0 2.2 0.10 0 16.9 2.55 14 1.23 4 5.5 0.36 0 3.8 0.13 0 22.2 2.86 15 1.27 5 6.6 0.34 0 3.1 0.15 0 31.0 3.38 16 1.27 4 5.1 0.63 0 2.1 0.15 0 14.0 3.08 17 1.29 3 5.7 0.38 0 3.6 0.15 0 23.9 4.62 18 1.30 4 5.1 0.42 2 3.3 0.22 0 20.9 2.71 19 1.31 4 6.1 0.36 0 3.1 0.15 0 20.8 3.56 20 1.34 8 5.9 0.36 0 3.1 0.18 1 26.3 5.38 Ave 1.08 4 5.2 0.34 0 2.9 0.15 0 21.5 3.31 +/- 0.21 2 0.7 0.09 0 0.5 0.04 0 5.7 0.83 Min 0.63 0 3.8 0.19 0 2.1 0.10 0 14.0 1.99 Max 1.34 8 6.6 0.63 2 3.8 0.26 1 38.0 5.38 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 39 14 3 0 2 40 9 5 2 (PHE 41, SER 100) 3 41 8 6 1 (GLU- 40) 4 41 8 6 1 (PHE 41) 5 39 13 3 1 (GLU- 40) 6 40 10 3 3 (PHE 41, MET 98, SER 100) 7 39 13 4 0 8 40 12 4 0 9 39 12 3 2 (PHE 41, VAL 84) 10 39 13 3 1 (PHE 41) 11 40 13 2 1 (PHE 41) 12 39 13 3 1 (VAL 84) 13 43 9 4 0 14 38 11 6 1 (MET 98) 15 38 13 4 1 (PHE 41) 16 43 9 4 0 17 42 8 4 2 (VAL 84, MET 98) 18 40 12 3 1 (TYR 87) 19 40 12 4 0 20 40 9 7 0 all 71% 20% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Jan-2005 21:27:18