11-Jan-2005 00:05:25 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=9.0E+06 dmax=5.5 Calibration class: backbone 398 of 544 peaks, 398 of 544 assignments selected. Calibration function: 9.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.76 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: 1.56E+06 * 1/d**4 98 upper limits added, 0 at lower, 44 at upper limit, average 5.32 A. Calibration class: methyl 43 of 544 peaks, 43 of 544 assignments selected. Calibration function: 5.21E+05 * 1/d**4 43 upper limits added, 0 at lower, 17 at upper limit, average 5.93 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: 694 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 15.75 Upper HB2 LEU 45 - HA1 GLY 49 15.75 Upper HB3 LEU 45 - HA1 GLY 49 15.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HG LEU 45 - HA LEU 50 11.75 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 11.75 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 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 11.75 Upper HG LEU 45 - QD1 LEU 50 11.75 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 15.75 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 15.75 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 15.75 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 11.75 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 7.00 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 - QA GLY 49 15.75 Upper HB2 LEU 45 - HA2 GLY 49 15.75 Upper HB3 LEU 45 - HA2 GLY 49 15.75 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 11.75 Upper QQD LEU 45 - HN GLY 49 15.75 Upper QQD LEU 45 - QA GLY 49 15.75 Upper QD1 LEU 45 - HA1 GLY 49 15.75 Upper QD1 LEU 45 - HA2 GLY 49 15.75 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 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, 694 upper limits, 694 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 170 191 173 160 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 4.34544. Structure annealed in 14 s, f = 1.29921. Structure annealed in 14 s, f = 0.512385. Structure annealed in 14 s, f = 0.495347. Structure annealed in 14 s, f = 14.4031. Structure annealed in 14 s, f = 2.53479. Structure annealed in 14 s, f = 1.40078. Structure annealed in 14 s, f = 0.295430. Structure annealed in 14 s, f = 0.220403. Structure annealed in 13 s, f = 1.58713. Structure annealed in 14 s, f = 1.15805. Structure annealed in 14 s, f = 2.47083. Structure annealed in 14 s, f = 0.419727. Structure annealed in 13 s, f = 0.705564. Structure annealed in 14 s, f = 8.46868. Structure annealed in 14 s, f = 1.42565. Structure annealed in 14 s, f = 1.42513. Structure annealed in 14 s, f = 0.296332. Structure annealed in 13 s, f = 1.48477. Structure annealed in 14 s, f = 0.944802. Structure annealed in 14 s, f = 2.91057. Structure annealed in 14 s, f = 0.907114. Structure annealed in 14 s, f = 2.36172. Structure annealed in 14 s, f = 0.236161. Structure annealed in 14 s, f = 13.3294. Structure annealed in 14 s, f = 7.48744. Structure annealed in 14 s, f = 0.614010. Structure annealed in 12 s, f = 0.584025. Structure annealed in 14 s, f = 23.4414. Structure annealed in 14 s, f = 0.357457. Structure annealed in 13 s, f = 0.788088. Structure annealed in 14 s, f = 0.557793. Structure annealed in 14 s, f = 1.39437. Structure annealed in 14 s, f = 0.472318. Structure annealed in 14 s, f = 1.42342. Structure annealed in 14 s, f = 0.855289. Structure annealed in 13 s, f = 1.45173. Structure annealed in 14 s, f = 1.34456. Structure annealed in 13 s, f = 0.455828. Structure annealed in 14 s, f = 1.26284. Structure annealed in 14 s, f = 0.765423. Structure annealed in 14 s, f = 0.666643. Structure annealed in 14 s, f = 0.429401. Structure annealed in 14 s, f = 1.61474. Structure annealed in 13 s, f = 3.56213. Structure annealed in 12 s, f = 2.40436. Structure annealed in 14 s, f = 0.552242. Structure annealed in 14 s, f = 0.478978. Structure annealed in 14 s, f = 1.63056. Structure annealed in 14 s, f = 0.168790. Structure annealed in 14 s, f = 2.68234. Structure annealed in 14 s, f = 1.77358. Structure annealed in 13 s, f = 3.46791. Structure annealed in 14 s, f = 0.394024. Structure annealed in 12 s, f = 1.41735. Structure annealed in 14 s, f = 0.188386. Structure annealed in 14 s, f = 3.00052. Structure annealed in 14 s, f = 0.768334. Structure annealed in 14 s, f = 16.3549. Structure annealed in 14 s, f = 0.578697. Structure annealed in 14 s, f = 2.97016. Structure annealed in 14 s, f = 1.19801. Structure annealed in 14 s, f = 0.515162. Structure annealed in 12 s, f = 1.19623. Structure annealed in 14 s, f = 0.482739. Structure annealed in 14 s, f = 0.287299. Structure annealed in 14 s, f = 1.06781. Structure annealed in 13 s, f = 7.86519. Structure annealed in 14 s, f = 3.25940. Structure annealed in 14 s, f = 21.1296. Structure annealed in 14 s, f = 16.9517. Structure annealed in 14 s, f = 9.88086. Structure annealed in 13 s, f = 2.01849. Structure annealed in 14 s, f = 0.206027. Structure annealed in 14 s, f = 0.749430. Structure annealed in 14 s, f = 9.67334. Structure annealed in 14 s, f = 0.475894. Structure annealed in 14 s, f = 0.407176. Structure annealed in 14 s, f = 0.198399. Structure annealed in 14 s, f = 0.427255. Structure annealed in 14 s, f = 0.153637. Structure annealed in 12 s, f = 1.88590. Structure annealed in 14 s, f = 14.4661. Structure annealed in 14 s, f = 2.26814. Structure annealed in 14 s, f = 14.5763. Structure annealed in 14 s, f = 0.638522. Structure annealed in 14 s, f = 2.36717. Structure annealed in 13 s, f = 1.16218. Structure annealed in 14 s, f = 1.30801. Structure annealed in 14 s, f = 0.556841. Structure annealed in 12 s, f = 30.7420. Structure annealed in 14 s, f = 0.808002. Structure annealed in 14 s, f = 36.4781. Structure annealed in 13 s, f = 1.55443. Structure annealed in 14 s, f = 0.482209. Structure annealed in 14 s, f = 1.35264. Structure annealed in 14 s, f = 0.311795. Structure annealed in 12 s, f = 2.26030. Structure annealed in 14 s, f = 13.9106. Structure annealed in 13 s, f = 1.21547. 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 0.15 1 0.8 0.20 0 0.7 0.12 0 4.2 1.25 2 0.17 1 1.1 0.20 0 0.7 0.07 0 6.0 1.29 3 0.19 1 0.8 0.20 0 0.8 0.14 0 3.8 1.25 4 0.20 1 1.0 0.20 0 1.1 0.12 0 5.8 1.11 5 0.21 2 1.0 0.21 0 0.8 0.12 0 5.2 1.25 6 0.22 1 1.2 0.20 0 1.1 0.12 0 5.5 1.28 7 0.24 2 1.6 0.28 0 0.6 0.06 0 5.8 1.13 8 0.29 1 1.3 0.20 0 1.7 0.12 0 9.7 1.26 9 0.30 1 1.6 0.20 0 1.2 0.09 0 12.1 2.55 10 0.30 1 1.5 0.20 0 1.3 0.11 0 10.8 1.71 11 0.31 1 1.1 0.20 0 1.6 0.19 0 5.2 1.47 12 0.36 2 1.2 0.30 0 1.3 0.14 0 4.6 1.24 13 0.39 3 1.9 0.36 0 0.9 0.09 0 9.6 1.35 14 0.41 2 2.2 0.23 0 1.6 0.15 0 16.3 1.55 15 0.42 2 1.5 0.31 0 1.4 0.13 0 11.4 1.88 16 0.43 1 2.0 0.20 1 1.8 0.21 0 6.9 1.24 17 0.43 3 1.4 0.26 0 1.2 0.18 0 11.5 2.17 18 0.46 3 1.6 0.31 0 1.3 0.18 0 4.9 1.23 19 0.47 2 2.3 0.22 0 1.9 0.14 0 10.8 1.26 20 0.48 1 2.6 0.20 0 2.0 0.08 0 24.8 2.53 Ave 0.32 2 1.5 0.23 0 1.2 0.13 0 8.7 1.50 +/- 0.11 1 0.5 0.05 0 0.4 0.04 0 5.0 0.43 Min 0.15 1 0.8 0.20 0 0.6 0.06 0 3.8 1.11 Max 0.48 3 2.6 0.36 1 2.0 0.21 0 24.8 2.55 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 8 5 1 (HIS 51) 2 42 10 2 2 (GLU- 40, PHE 41) 3 40 8 6 2 (PHE 41, SER 100) 4 40 8 7 1 (PHE 41) 5 40 10 5 1 (HIS 51) 6 42 7 7 0 7 40 13 2 1 (ALA 96) 8 43 10 2 1 (HIS 51) 9 36 12 7 1 (ALA 96) 10 37 13 5 1 (VAL 84) 11 41 10 3 2 (GLU- 40, TYR 87) 12 40 10 4 2 (VAL 84, SER 88) 13 40 13 2 1 (ASP- 42) 14 41 12 2 1 (SER 100) 15 40 14 2 0 16 40 8 8 0 17 41 12 3 0 18 41 9 5 1 (SER 100) 19 40 12 3 1 (ALA 96) 20 42 9 5 0 all 72% 19% 8% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 00:08:36