11-Jan-2005 00:02:00 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=8.0E+06 dmax=5.5 Calibration class: backbone 398 of 544 peaks, 398 of 544 assignments selected. Calibration function: 8.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.69 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: 1.39E+06 * 1/d**4 98 upper limits added, 0 at lower, 37 at upper limit, average 5.24 A. Calibration class: methyl 43 of 544 peaks, 43 of 544 assignments selected. Calibration function: 4.63E+05 * 1/d**4 43 upper limits added, 0 at lower, 16 at upper limit, average 5.85 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: 703 - 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 10.50 Upper HB2 TYR 87 - HB3 TYR 101 10.50 Upper HG LEU 45 - HG LEU 50 12.25 Upper HG12 ILE 61 - HD21 ASN 65 12.75 Upper HG13 ILE 61 - HD21 ASN 65 12.75 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 7.00 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 7.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 10.50 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 12.75 Upper HG12 ILE 61 - HD22 ASN 65 12.75 Upper HB3 TYR 87 - HN VAL 102 7.00 Upper QD1 ILE 61 - HD21 ASN 65 12.75 Upper QD1 ILE 61 - HD22 ASN 65 12.75 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 10.50 Upper QD PHE 60 - HB2 ASN 65 10.50 Upper QD PHE 60 - HB3 LEU 66 11.50 Upper QD PHE 60 - HB2 LEU 66 11.50 Upper QD PHE 60 - HN ASN 65 10.50 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 11.50 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 11.50 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 11.50 Upper QB PHE 60 - QQD LEU 66 11.50 Upper QD PHE 60 - QB LEU 66 11.50 Upper QD PHE 60 - QQD LEU 66 11.50 Upper QE PHE 60 - QQD LEU 66 11.50 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 12.75 Upper QG2 ILE 61 - QD2 ASN 65 12.75 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 10.50 Upper QB TYR 87 - HA TYR 101 10.50 Upper QB TYR 87 - QB TYR 101 10.50 Upper HB2 TYR 87 - HB2 TYR 101 10.50 Upper HB3 TYR 87 - HB2 TYR 101 10.50 Upper QD TYR 87 - QB GLU- 91 5.00 Upper QD TYR 87 - QB TYR 101 10.50 Upper QE TYR 87 - QB GLU- 91 5.00 Upper QE TYR 87 - QB TYR 101 10.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 703 upper limits, 703 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 174 196 173 160 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 2.38004. Structure annealed in 14 s, f = 1.56412. Structure annealed in 14 s, f = 16.5618. Structure annealed in 14 s, f = 1.17049. Structure annealed in 14 s, f = 0.820307. Structure annealed in 14 s, f = 3.34985. Structure annealed in 14 s, f = 1.17414. Structure annealed in 14 s, f = 12.7670. Structure annealed in 14 s, f = 0.327116. Structure annealed in 12 s, f = 0.484084. Structure annealed in 14 s, f = 0.828205. Structure annealed in 14 s, f = 1.05504. Structure annealed in 14 s, f = 1.06572. Structure annealed in 13 s, f = 0.602671. Structure annealed in 14 s, f = 16.1703. Structure annealed in 14 s, f = 1.75991. Structure annealed in 14 s, f = 0.700542. Structure annealed in 14 s, f = 3.81341. Structure annealed in 12 s, f = 1.59284. Structure annealed in 14 s, f = 0.547344. Structure annealed in 14 s, f = 0.713396. Structure annealed in 14 s, f = 0.424186. Structure annealed in 14 s, f = 0.430172. Structure annealed in 14 s, f = 1.22004. Structure annealed in 14 s, f = 4.25711. Structure annealed in 14 s, f = 0.326001. Structure annealed in 14 s, f = 0.518955. Structure annealed in 13 s, f = 1.26351. Structure annealed in 14 s, f = 2.29416. Structure annealed in 13 s, f = 0.919916. Structure annealed in 14 s, f = 2.30339. Structure annealed in 14 s, f = 0.615946. Structure annealed in 14 s, f = 0.875078. Structure annealed in 14 s, f = 21.3214. Structure annealed in 14 s, f = 0.800455. Structure annealed in 14 s, f = 0.873578. Structure annealed in 13 s, f = 0.478806. Structure annealed in 14 s, f = 16.8699. Structure annealed in 14 s, f = 1.95559. Structure annealed in 14 s, f = 1.25644. Structure annealed in 14 s, f = 2.84659. Structure annealed in 14 s, f = 0.976215. Structure annealed in 14 s, f = 1.07100. Structure annealed in 14 s, f = 1.16996. Structure annealed in 14 s, f = 2.52894. Structure annealed in 12 s, f = 2.01211. Structure annealed in 14 s, f = 4.42355. Structure annealed in 14 s, f = 1.34421. Structure annealed in 14 s, f = 0.270752. Structure annealed in 13 s, f = 0.723392. Structure annealed in 14 s, f = 2.02673. Structure annealed in 14 s, f = 8.46806. Structure annealed in 14 s, f = 1.22383. Structure annealed in 14 s, f = 0.489123. Structure annealed in 12 s, f = 1.06535. Structure annealed in 14 s, f = 27.4677. Structure annealed in 14 s, f = 0.951311. Structure annealed in 13 s, f = 1.69631. Structure annealed in 14 s, f = 4.96111. Structure annealed in 14 s, f = 15.9031. Structure annealed in 14 s, f = 7.79958. Structure annealed in 14 s, f = 0.965430. Structure annealed in 14 s, f = 0.979059. Structure annealed in 12 s, f = 3.08742. Structure annealed in 14 s, f = 1.51035. Structure annealed in 14 s, f = 1.50683. Structure annealed in 14 s, f = 17.8297. Structure annealed in 14 s, f = 0.700624. Structure annealed in 14 s, f = 3.73534. Structure annealed in 14 s, f = 19.0156. Structure annealed in 14 s, f = 2.78271. Structure annealed in 14 s, f = 0.654347. Structure annealed in 13 s, f = 0.564369. Structure annealed in 14 s, f = 1.89693. Structure annealed in 14 s, f = 1.74272. Structure annealed in 13 s, f = 1.94299. Structure annealed in 14 s, f = 11.2594. Structure annealed in 14 s, f = 3.99989. Structure annealed in 14 s, f = 16.3459. Structure annealed in 14 s, f = 1.09775. Structure annealed in 14 s, f = 12.4434. Structure annealed in 12 s, f = 0.880540. Structure annealed in 14 s, f = 0.380777. Structure annealed in 13 s, f = 3.79493. Structure annealed in 13 s, f = 2.62985. Structure annealed in 14 s, f = 1.04833. Structure annealed in 14 s, f = 26.4835. Structure annealed in 13 s, f = 0.549233. Structure annealed in 14 s, f = 1.02709. Structure annealed in 14 s, f = 0.824205. Structure annealed in 14 s, f = 3.97875. Structure annealed in 14 s, f = 0.799750. Structure annealed in 14 s, f = 1.77418. Structure annealed in 14 s, f = 0.504134. Structure annealed in 12 s, f = 1.62115. Structure annealed in 14 s, f = 4.55325. Structure annealed in 14 s, f = 1.72257. Structure annealed in 14 s, f = 0.915453. Structure annealed in 13 s, f = 1.95139. Structure annealed in 13 s, f = 0.678270. 100 structures finished in 153 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 0.27 2 1.3 0.26 0 0.7 0.11 0 7.8 1.62 2 0.33 1 1.7 0.26 0 1.1 0.09 0 18.1 2.07 3 0.33 2 1.3 0.26 0 1.0 0.14 0 7.5 1.61 4 0.38 2 1.9 0.26 0 1.1 0.12 0 9.4 1.61 5 0.42 3 2.5 0.26 0 1.3 0.08 0 11.5 1.60 6 0.43 2 2.2 0.26 0 1.5 0.12 0 14.9 1.56 7 0.48 2 2.3 0.26 0 1.6 0.13 0 11.5 1.69 8 0.48 2 2.4 0.26 0 1.7 0.14 0 10.1 1.61 9 0.49 2 1.8 0.26 1 1.4 0.24 0 8.0 1.44 10 0.50 3 2.4 0.26 0 1.7 0.11 0 19.0 2.88 11 0.52 2 2.7 0.26 0 1.9 0.09 0 20.1 2.68 12 0.55 5 2.1 0.32 0 1.1 0.13 0 10.9 1.56 13 0.55 3 2.7 0.26 0 1.9 0.11 0 21.0 2.48 14 0.56 3 2.6 0.26 0 1.7 0.10 0 21.5 2.12 15 0.60 5 2.7 0.35 0 1.2 0.15 0 13.7 1.61 16 0.62 2 2.6 0.26 0 1.9 0.20 0 12.6 1.62 17 0.65 3 2.5 0.29 0 2.0 0.18 0 14.5 1.50 18 0.68 3 2.5 0.35 0 1.7 0.19 0 12.0 1.53 19 0.70 3 2.2 0.26 1 1.9 0.31 0 9.5 1.61 20 0.70 6 2.8 0.26 0 2.4 0.08 0 24.9 4.58 Ave 0.51 3 2.3 0.27 0 1.5 0.14 0 13.9 1.95 +/- 0.12 1 0.4 0.03 0 0.4 0.06 0 5.0 0.73 Min 0.27 1 1.3 0.26 0 0.7 0.08 0 7.5 1.44 Max 0.70 6 2.8 0.35 1 2.4 0.31 0 24.9 4.58 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 13 3 0 3 41 9 6 0 4 41 11 4 0 5 39 11 5 1 (GLU- 40) 6 43 9 3 1 (MET 98) 7 41 10 5 0 8 39 10 6 1 (ALA 96) 9 39 13 2 2 (GLU- 40, TYR 87) 10 34 18 3 1 (SER 100) 11 38 9 7 2 (GLU- 40, PHE 41) 12 40 10 4 2 (PHE 41, VAL 84) 13 34 17 4 1 (TYR 87) 14 40 8 6 2 (ALA 96, MET 98) 15 40 8 7 1 (SER 88) 16 41 8 7 0 17 36 15 5 0 18 38 10 7 1 (SER 100) 19 38 12 5 1 (SER 88) 20 37 11 7 1 (MET 98) all 70% 20% 9% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 00:05:29