11-Jan-2005 00:01:54 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, 662 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 152. *** WARNING: Assignment of peak 2332 not found in chemical shift list. *** WARNING: Assignment of peak 2333 not found in chemical shift list. *** WARNING: Assignment of peak 2336 not found in chemical shift list. *** WARNING: Assignment of peak 2337 not found in chemical shift list. Peak list "c13no.peaks" read, 1798 peaks, 1091 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 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CA ALA 39 53.729 52.873 0.856 6 CB ALA 39 19.566 60.965 41.399 6 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HE1 HIS 75 8.349 8.301 0.049 2 HN ARG+ 78 7.534 7.539 0.031 6 HN GLU- 85 8.223 8.243 0.033 3 HA GLU- 85 4.031 4.314 0.565 4 HB3 GLU- 85 1.752 1.902 0.157 7 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 768 2 -0.067 HG3 PRO 46 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 1514 1 0.032 QD PHE 70 1561 3 41.399 CB ALA 39 1562 3 41.399 CB ALA 39 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 2202 1 -0.049 HE1 HIS 75 2303 1 -0.047 HE1 HIS 75 2311 1 0.031 HN ARG+ 78 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 2325 3 41.399 CB ALA 39 2326 3 41.399 CB ALA 39 2327 3 41.399 CB 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 2330 2 0.150 HB3 GLU- 85 2331 1 0.565 HA GLU- 85 2331 2 0.150 HB3 GLU- 85 2332 1 0.565 HA GLU- 85 2334 2 0.150 HB3 GLU- 85 2335 2 0.150 HB3 GLU- 85 33 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 662 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1006 peaks, 544 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LYS+ 73 1.948 1.930 0.036 2 HN VAL 84 7.736 7.742 0.032 10 HA GLU- 85 4.031 4.605 0.574 1 HB3 GLU- 85 1.752 1.902 0.150 1 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 0.045 HA ALA 95 302 1 -0.036 HB3 LYS+ 73 554 1 0.032 HN VAL 84 900 1 0.150 HB3 GLU- 85 902 1 0.574 HA GLU- 85 6 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 662 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 225 peaks, 101 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 CE1 HIS 69 141.656 139.998 1.658 5 HE1 HIS 69 8.291 8.349 0.058 6 CE1 HIS 75 139.998 141.656 1.658 6 HE1 HIS 75 8.349 8.291 0.058 8 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2 1 -0.058 HE1 HIS 75 2 2 -0.058 HE1 HIS 75 2 3 1.658 CE1 HIS 75 3 1 0.058 HE1 HIS 69 3 2 0.058 HE1 HIS 69 3 3 -1.658 CE1 HIS 69 42 2 -0.058 HE1 HIS 75 42 3 1.658 CE1 HIS 75 43 2 -0.058 HE1 HIS 75 43 3 1.658 CE1 HIS 75 44 2 -0.058 HE1 HIS 75 44 3 1.658 CE1 HIS 75 45 2 -0.058 HE1 HIS 75 45 3 1.658 CE1 HIS 75 46 2 -0.058 HE1 HIS 75 46 3 1.658 CE1 HIS 75 47 2 0.058 HE1 HIS 69 47 3 -1.658 CE1 HIS 69 48 2 0.058 HE1 HIS 69 48 3 -1.658 CE1 HIS 69 52 2 0.058 HE1 HIS 69 52 3 -1.658 CE1 HIS 69 54 2 0.058 HE1 HIS 69 54 3 -1.658 CE1 HIS 69 98 1 -0.072 HG3 PRO 46 135 1 -0.056 HE1 HIS 75 26 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 662 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 2332 not found in chemical shift list. *** WARNING: Assignment of peak 2333 not found in chemical shift list. Peak list "./c13no.peaks" read, 1090 peaks, 1090 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1090 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CA ALA 39 53.729 52.873 0.856 4 CB ALA 39 19.566 60.965 41.399 3 HG3 PRO 46 2.045 1.987 0.067 11 QD PHE 70 7.566 7.573 0.032 6 HE1 HIS 75 8.349 8.301 0.049 2 HN ARG+ 78 7.534 7.539 0.031 6 HN GLU- 85 8.223 8.243 0.033 3 HA GLU- 85 4.031 4.032 0.565 3 HB3 GLU- 85 1.752 1.902 0.157 4 9 shifts with spread larger than tolerance. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 358 of 1090 peaks, 358 of 1090 assignments selected. Calibration function: 5.00E+06 * 1/d**6 303 upper limits added, 1 at lower, 2 at upper limit, average 3.85 A. Calibration class: side-chain 531 of 1090 peaks, 531 of 1090 assignments selected. 531 of 1090 peaks, 531 of 1090 assignments selected. Calibration function: 8.68E+05 * 1/d**4 407 upper limits added, 13 at lower, 133 at upper limit, average 4.80 A. Calibration class: methyl 201 of 1090 peaks, 201 of 1090 assignments selected. Calibration function: 2.89E+05 * 1/d**4 178 upper limits added, 0 at lower, 40 at upper limit, average 5.59 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 888 upper limits, 888 assignments. - bc019267: distance delete 888 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "./n15no.peaks" read, 544 peaks, 544 assignments. - bc019267: peaks set volume=abs(volume) Volume of 544 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 LYS+ 73 1.948 1.930 0.036 2 HN VAL 84 7.736 7.742 0.032 9 HA GLU- 85 4.031 4.605 0.574 1 HB3 GLU- 85 1.752 1.902 0.150 1 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 6 shifts with spread larger than tolerance. - bc019267: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 398 of 544 peaks, 398 of 544 assignments selected. Calibration function: 6.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.52 A. Calibration class: side-chain 103 of 544 peaks, 103 of 544 assignments selected. 103 of 544 peaks, 103 of 544 assignments selected. Calibration function: 1.04E+06 * 1/d**4 98 upper limits added, 1 at lower, 24 at upper limit, average 5.01 A. Calibration class: methyl 43 of 544 peaks, 43 of 544 assignments selected. Calibration function: 3.47E+05 * 1/d**4 43 upper limits added, 0 at lower, 9 at upper limit, average 5.63 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 HB3 LYS+ 73 1.948 1.930 0.036 2 HN VAL 84 7.736 7.742 0.032 9 HA GLU- 85 4.031 4.605 0.574 1 HB3 GLU- 85 1.752 1.902 0.150 1 HA ALA 95 4.230 4.253 0.045 2 HN ALA 96 8.021 8.023 0.035 10 6 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 101 peaks, 101 assignments. - bc019267: peaks set volume=abs(volume) Volume of 101 peaks set. - bc019267: caliba bb=2.5E+06 dmax=5.5 Calibration class: backbone 0 of 101 peaks, 0 of 101 assignments selected. Calibration function: 2.50E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 88 of 101 peaks, 88 of 101 assignments selected. 88 of 101 peaks, 88 of 101 assignments selected. Calibration function: 4.34E+05 * 1/d**4 75 upper limits added, 0 at lower, 14 at upper limit, average 6.72 A. Calibration class: methyl 13 of 101 peaks, 13 of 101 assignments selected. Calibration function: 1.45E+05 * 1/d**4 13 upper limits added, 0 at lower, 3 at upper limit, average 7.14 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 88 upper limits, 88 assignments. - bc019267: distance delete 88 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 888 upper limits, 888 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, 88 upper limits, 88 assignments. - bc019267: distance modify Number of modified constraints: 728 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 16.75 Upper HB2 LEU 45 - HA1 GLY 49 16.75 Upper HB3 LEU 45 - HA1 GLY 49 16.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HG LEU 45 - HA LEU 50 12.25 Upper HB3 TYR 87 - HB3 TYR 101 11.00 Upper HB2 TYR 87 - HB3 TYR 101 11.00 Upper HG LEU 45 - HG LEU 50 12.25 Upper HG12 ILE 61 - HD21 ASN 65 13.75 Upper HG13 ILE 61 - HD21 ASN 65 13.75 Upper HG LEU 54 - HA LEU 82 9.00 Upper HB2 ASP- 36 - HB2 LEU 79 5.00 Upper HB3 ASP- 36 - HB2 LEU 79 5.00 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 19.00 Upper HB2 ARG+ 52 - HB3 TYR 59 19.00 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 TYR 87 - HN VAL 102 8.00 Upper HB3 ARG+ 52 - QD TYR 59 19.00 Upper HB2 ARG+ 52 - QD TYR 59 19.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HD3 ARG+ 52 - QE TYR 59 19.00 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 19.00 Upper QE PHE 60 - HB3 HIS 69 4.50 Upper HB2 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 HA2 GLY 49 - QD TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 ARG+ 52 - QE TYR 59 19.00 Upper HG LEU 54 - HA LEU 79 4.50 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 11.25 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB3 CYS 53 - HN ARG+ 58 7.00 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper QD2 LEU 54 - HB2 LEU 82 9.00 Upper QD2 LEU 54 - HB3 LEU 82 9.00 Upper HG LEU 45 - QD2 LEU 50 12.25 Upper HG LEU 45 - QD1 LEU 50 12.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 54 - HD2 ARG+ 78 7.00 Upper QD2 LEU 54 - HD3 ARG+ 78 7.00 Upper QD2 LEU 45 - HA2 GLY 49 16.75 Upper QD2 LEU 45 - QE TYR 59 14.50 Upper QD2 LEU 45 - QD TYR 59 14.50 Upper QD2 LEU 45 - HA1 GLY 49 16.75 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 Upper QB ALA 55 - HD3 ARG+ 78 4.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper QB ALA 55 - HD2 ARG+ 78 4.50 Upper HB3 SER 72 - HN LYS+ 76 6.50 Upper HN SER 72 - HN LYS+ 76 6.50 Upper HB2 SER 72 - HN LYS+ 76 6.50 Upper HN CYS 53 - HN ARG+ 58 7.00 Upper HB2 LEU 45 - HN GLY 49 16.75 Upper QD TYR 87 - HN VAL 102 8.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 11.00 Upper HG LEU 54 - HN LEU 82 9.00 Upper HG LEU 45 - HN LEU 50 12.25 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HN ARG+ 52 - QD TYR 59 19.00 Upper HN CYS 53 - QE PHE 60 11.25 Upper HN CYS 53 - HG LEU 66 10.00 Upper HN CYS 53 - QD PHE 60 11.25 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD22 ASN 65 13.75 Upper HG12 ILE 61 - HD22 ASN 65 13.75 Upper HB3 TYR 87 - HN VAL 102 8.00 Upper QD1 ILE 61 - HD21 ASN 65 13.75 Upper QD1 ILE 61 - HD22 ASN 65 13.75 Upper QE PHE 70 - HE1 HIS 75 3.00 Upper HZ PHE 60 - HE1 HIS 69 4.50 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 7.00 Upper QD PHE 70 - HE1 HIS 75 3.00 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB3 CYS 53 - QE PHE 60 11.25 Upper QE PHE 60 - HB2 HIS 69 4.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HZ PHE 70 2.50 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.25 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HB2 ARG+ 52 - QE TYR 59 19.00 Upper HB3 ARG+ 52 - QE TYR 59 19.00 Upper HG3 ARG+ 52 - QE TYR 59 19.00 Upper HB3 CYS 53 - HZ PHE 60 11.25 Upper HE1 HIS 75 - QD2 LEU 79 3.50 Upper HE1 HIS 75 - QD1 LEU 79 3.50 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 4.25 Upper HN ASP- 36 - QB LEU 79 5.00 Upper QB ASP- 36 - QB LEU 79 5.00 Upper HB2 ASP- 36 - HB3 LEU 79 5.00 Upper HB3 ASP- 36 - HB3 LEU 79 5.00 Upper QB PRO 37 - QG PRO 43 3.00 Upper QB PRO 37 - QD PRO 43 3.00 Upper QG PRO 37 - HN PHE 41 2.25 Upper QG PRO 37 - QG PRO 43 3.00 Upper QG PRO 37 - QD PRO 43 3.00 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 - HN GLY 49 16.75 Upper QB LEU 45 - QA GLY 49 16.75 Upper HB2 LEU 45 - HA2 GLY 49 16.75 Upper HB3 LEU 45 - HA2 GLY 49 16.75 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 HG LEU 45 - QQD LEU 50 12.25 Upper QQD LEU 45 - HN GLY 49 16.75 Upper QQD LEU 45 - QA GLY 49 16.75 Upper QD1 LEU 45 - HA1 GLY 49 16.75 Upper QD1 LEU 45 - HA2 GLY 49 16.75 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 4.25 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 HN ARG+ 52 - QQD LEU 66 10.50 Upper QB ARG+ 52 - QB TYR 59 19.00 Upper HB3 ARG+ 52 - HB2 TYR 59 19.00 Upper HB3 ARG+ 52 - HB3 TYR 59 19.00 Upper QB ARG+ 52 - QD TYR 59 19.00 Upper QB ARG+ 52 - QE TYR 59 19.00 Upper QD ARG+ 52 - QE TYR 59 19.00 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 11.25 Upper QB CYS 53 - HZ PHE 60 11.25 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 - QG ARG+ 78 7.00 Upper QQD LEU 54 - QD ARG+ 78 7.00 Upper QD1 LEU 54 - HD2 ARG+ 78 7.00 Upper QD1 LEU 54 - HD3 ARG+ 78 7.00 Upper QQD LEU 54 - HA LEU 79 4.50 Upper QQD LEU 54 - HN LEU 82 9.00 Upper QQD LEU 54 - HA LEU 82 9.00 Upper QQD LEU 54 - QB LEU 82 9.00 Upper QD1 LEU 54 - HB2 LEU 82 9.00 Upper QD1 LEU 54 - HB3 LEU 82 9.00 Upper QQD LEU 54 - QQD LEU 82 9.00 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 QE PHE 60 - QB HIS 69 4.50 Upper HZ PHE 60 - QB HIS 69 4.50 Upper HN ILE 61 - QB ASN 65 13.75 Upper QG2 ILE 61 - QD2 ASN 65 13.75 Upper QD1 ILE 61 - QD2 ASN 65 13.75 Upper QB LEU 66 - HZ PHE 70 11.75 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HE1 HIS 69 - QQD LEU 79 0.00 Upper HA PHE 70 - QB HIS 75 3.00 Upper QB PHE 70 - QB HIS 75 3.00 Upper QB SER 72 - HN LYS+ 76 6.50 Upper QG LYS+ 73 - HN LYS+ 77 4.00 Upper QE LYS+ 73 - QG LYS+ 77 4.00 Upper HE1 HIS 75 - QQD LEU 79 3.50 Upper QB GLN 81 - HA GLN 89 2.50 Upper QG GLN 81 - QD TYR 87 0.00 Upper QG GLN 81 - HN GLN 89 2.50 Upper QG GLN 81 - HA GLN 89 2.50 Upper QG GLN 81 - HN GLU- 90 1.50 Upper HA TYR 87 - QB GLU- 91 5.00 Upper QB TYR 87 - QB GLU- 91 5.00 Upper QB TYR 87 - QB ALA 92 4.25 Upper QB TYR 87 - HN TYR 101 11.00 Upper QB TYR 87 - HA TYR 101 11.00 Upper QB TYR 87 - QB TYR 101 11.00 Upper HB2 TYR 87 - HB2 TYR 101 11.00 Upper HB3 TYR 87 - HB2 TYR 101 11.00 Upper QB TYR 87 - HN VAL 102 8.00 Upper QD TYR 87 - QB GLU- 91 5.00 Upper QD TYR 87 - QB TYR 101 11.00 Upper QE TYR 87 - QB GLU- 91 5.00 Upper QE TYR 87 - QB TYR 101 11.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 728 upper limits, 728 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 184 209 174 161 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.62402. Structure annealed in 14 s, f = 1.40306. Structure annealed in 14 s, f = 27.2506. Structure annealed in 14 s, f = 2.04522. Structure annealed in 14 s, f = 1.49479. Structure annealed in 14 s, f = 1.54945. Structure annealed in 14 s, f = 24.3068. Structure annealed in 14 s, f = 1.75178. Structure annealed in 14 s, f = 1.68892. Structure annealed in 12 s, f = 1.32358. Structure annealed in 13 s, f = 1.37376. Structure annealed in 14 s, f = 2.66581. Structure annealed in 13 s, f = 2.23906. Structure annealed in 14 s, f = 4.05795. Structure annealed in 14 s, f = 3.33333. Structure annealed in 14 s, f = 1.52304. Structure annealed in 14 s, f = 1.75211. Structure annealed in 14 s, f = 19.0975. Structure annealed in 12 s, f = 5.00565. Structure annealed in 13 s, f = 3.44680. Structure annealed in 14 s, f = 5.50863. Structure annealed in 14 s, f = 1.22633. Structure annealed in 14 s, f = 2.51544. Structure annealed in 14 s, f = 5.89930. Structure annealed in 14 s, f = 1.82529. Structure annealed in 14 s, f = 17.3118. Structure annealed in 14 s, f = 1.57908. Structure annealed in 13 s, f = 3.19440. Structure annealed in 13 s, f = 5.42352. Structure annealed in 14 s, f = 2.45386. Structure annealed in 14 s, f = 1.79692. Structure annealed in 14 s, f = 1.12967. Structure annealed in 14 s, f = 1.60538. Structure annealed in 14 s, f = 4.45825. Structure annealed in 14 s, f = 1.13713. Structure annealed in 14 s, f = 1.10813. Structure annealed in 13 s, f = 2.28222. Structure annealed in 13 s, f = 2.29324. Structure annealed in 13 s, f = 1.78258. Structure annealed in 14 s, f = 1.21363. Structure annealed in 14 s, f = 4.38313. Structure annealed in 14 s, f = 5.75626. Structure annealed in 14 s, f = 1.51165. Structure annealed in 14 s, f = 3.85435. Structure annealed in 14 s, f = 2.89566. Structure annealed in 13 s, f = 1.63783. Structure annealed in 13 s, f = 2.33806. Structure annealed in 14 s, f = 2.04174. Structure annealed in 14 s, f = 1.81670. Structure annealed in 14 s, f = 1.23015. Structure annealed in 14 s, f = 1.72703. Structure annealed in 14 s, f = 6.62554. Structure annealed in 14 s, f = 1.34189. Structure annealed in 14 s, f = 2.52555. Structure annealed in 13 s, f = 1.54890. Structure annealed in 13 s, f = 4.74497. Structure annealed in 14 s, f = 4.40736. Structure annealed in 14 s, f = 2.79125. Structure annealed in 14 s, f = 3.62298. Structure annealed in 14 s, f = 5.89739. Structure annealed in 14 s, f = 4.51725. Structure annealed in 14 s, f = 2.03173. Structure annealed in 14 s, f = 6.17747. Structure annealed in 12 s, f = 2.32509. Structure annealed in 13 s, f = 2.06479. Structure annealed in 13 s, f = 3.96120. Structure annealed in 14 s, f = 1.98568. Structure annealed in 14 s, f = 4.02647. Structure annealed in 14 s, f = 1.54051. Structure annealed in 14 s, f = 24.6892. Structure annealed in 14 s, f = 1.87639. Structure annealed in 14 s, f = 2.02260. Structure annealed in 13 s, f = 4.62650. Structure annealed in 14 s, f = 2.67561. Structure annealed in 14 s, f = 16.6201. Structure annealed in 14 s, f = 3.26816. Structure annealed in 14 s, f = 2.44003. Structure annealed in 14 s, f = 1.54131. Structure annealed in 14 s, f = 4.87741. Structure annealed in 14 s, f = 1.08542. Structure annealed in 14 s, f = 0.993145. Structure annealed in 13 s, f = 2.03797. Structure annealed in 13 s, f = 2.58357. Structure annealed in 14 s, f = 1.73543. Structure annealed in 14 s, f = 1.45939. Structure annealed in 14 s, f = 1.87326. Structure annealed in 14 s, f = 7.31096. Structure annealed in 14 s, f = 2.38450. Structure annealed in 14 s, f = 7.36948. Structure annealed in 14 s, f = 8.12605. Structure annealed in 12 s, f = 1.57677. Structure annealed in 13 s, f = 1.50691. Structure annealed in 13 s, f = 6.80036. Structure annealed in 14 s, f = 1.44612. Structure annealed in 14 s, f = 1.38366. Structure annealed in 14 s, f = 7.43484. Structure annealed in 13 s, f = 4.51955. Structure annealed in 14 s, f = 1.64640. Structure annealed in 14 s, f = 2.79688. Structure annealed in 14 s, f = 2.49428. 100 structures finished in 154 s (1 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 0.99 8 4.1 0.40 0 1.0 0.07 0 22.2 2.82 2 1.09 6 4.0 0.42 1 1.5 0.20 0 21.7 2.79 3 1.11 7 3.8 0.42 0 1.9 0.13 0 17.7 2.80 4 1.13 7 4.1 0.42 0 1.7 0.13 0 23.4 2.88 5 1.14 7 4.5 0.42 0 1.4 0.11 0 28.3 2.81 6 1.21 7 4.5 0.42 0 1.9 0.15 0 28.1 2.80 7 1.23 7 4.8 0.40 0 2.2 0.15 0 18.5 3.02 8 1.23 8 4.6 0.41 0 1.7 0.17 0 26.4 2.72 9 1.32 8 4.9 0.42 0 1.9 0.14 0 28.9 2.81 10 1.34 8 4.6 0.41 0 2.2 0.14 0 27.6 3.09 11 1.37 8 5.4 0.42 0 2.3 0.15 0 33.6 3.69 12 1.38 9 5.1 0.42 0 1.9 0.13 0 26.9 3.63 13 1.40 9 5.3 0.42 0 2.8 0.12 0 35.8 3.20 14 1.45 9 5.6 0.40 0 2.5 0.13 0 27.5 2.69 15 1.46 9 5.5 0.42 0 2.1 0.11 0 27.4 2.90 16 1.49 6 5.2 0.42 0 3.0 0.18 0 38.3 2.88 17 1.51 9 5.1 0.41 1 2.3 0.31 0 27.4 2.87 18 1.51 9 5.2 0.63 0 1.9 0.10 0 25.3 3.19 19 1.52 7 5.4 0.52 0 2.6 0.12 0 34.5 3.62 20 1.54 8 5.4 0.41 1 2.7 0.24 0 37.1 2.92 Ave 1.32 8 4.9 0.43 0 2.1 0.15 0 27.8 3.01 +/- 0.17 1 0.5 0.05 0 0.5 0.05 0 5.6 0.30 Min 0.99 6 3.8 0.40 0 1.0 0.07 0 17.7 2.69 Max 1.54 9 5.6 0.63 1 3.0 0.31 0 38.3 3.69 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 12 3 0 2 43 10 3 0 3 39 10 7 0 4 35 17 4 0 5 40 11 5 0 6 38 10 7 1 (SER 100) 7 37 13 6 0 8 39 12 4 1 (GLU- 40) 9 38 15 3 0 10 38 13 5 0 11 39 12 4 1 (PHE 41) 12 36 16 4 0 13 39 10 6 1 (ASP- 42) 14 37 10 8 1 (GLU- 40) 15 40 8 7 1 (SER 100) 16 37 13 3 3 (GLU- 40, TYR 87, SER 88) 17 39 11 6 0 18 42 6 5 3 (GLU- 40, PHE 41, SER 88) 19 38 10 7 1 (GLU- 40) 20 37 12 7 0 all 69% 21% 9% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 00:05:24