10-Jan-2005 22:41:40 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, 1004 peaks, 542 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 Calibration class: backbone 358 of 1090 peaks, 358 of 1090 assignments selected. Calibration function: 2.42E+06 * 1/d**6 303 upper limits added, 3 at lower, 1 at upper limit, average 3.41 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: 4.19E+05 * 1/d**4 407 upper limits added, 36 at lower, 54 at upper limit, average 4.26 A. Calibration class: methyl 201 of 1090 peaks, 201 of 1090 assignments selected. Calibration function: 1.40E+05 * 1/d**4 178 upper limits added, 3 at lower, 11 at upper limit, average 4.98 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, 542 peaks, 542 assignments. - bc019267: peaks set volume=abs(volume) Volume of 542 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 Calibration class: backbone 396 of 542 peaks, 396 of 542 assignments selected. Calibration function: 4.97E+06 * 1/d**6 324 upper limits added, 0 at lower, 0 at upper limit, average 3.40 A. Calibration class: side-chain 103 of 542 peaks, 103 of 542 assignments selected. 103 of 542 peaks, 103 of 542 assignments selected. Calibration function: 8.63E+05 * 1/d**4 98 upper limits added, 3 at lower, 17 at upper limit, average 4.85 A. Calibration class: methyl 43 of 542 peaks, 43 of 542 assignments selected. Calibration function: 2.88E+05 * 1/d**4 43 upper limits added, 0 at lower, 7 at upper limit, average 5.46 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 465 upper limits, 465 assignments. - bc019267: distance delete 465 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, 465 upper limits, 465 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: 786 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 15.75 Upper HB2 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 HG13 ILE 61 - HD22 ASN 65 14.75 Upper HG12 ILE 61 - HD21 ASN 65 14.75 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 - QE TYR 59 19.00 Upper HB3 ARG+ 52 - QD TYR 59 19.00 Upper HB2 ARG+ 52 - QE TYR 59 19.00 Upper HB2 ARG+ 52 - QD TYR 59 19.00 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 HG LEU 66 - QD PHE 70 11.75 Upper HG3 ARG+ 52 - QE TYR 59 19.00 Upper QE PHE 60 - HB3 HIS 69 4.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 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 HG LEU 54 - HA LEU 79 4.75 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - QE PHE 60 11.25 Upper HB2 CYS 53 - HN ARG+ 58 7.00 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB3 CYS 53 - HN ARG+ 58 7.00 Upper HB2 CYS 53 - QD PHE 70 7.00 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 - HB2 LEU 82 9.00 Upper QD2 LEU 54 - HD2 ARG+ 78 7.50 Upper QD2 LEU 54 - HD3 ARG+ 78 7.50 Upper QD2 LEU 45 - HA1 GLY 49 15.75 Upper QD1 LEU 45 - QE TYR 59 14.50 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 15.75 Upper HB2 CYS 53 - QD1 LEU 66 11.00 Upper HB3 CYS 53 - QD1 LEU 66 11.00 Upper QB ALA 55 - HD3 ARG+ 78 5.50 Upper QB ALA 55 - HD2 ARG+ 78 5.50 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 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 11.00 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 11.00 Upper HN CYS 53 - QD PHE 60 11.25 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD21 ASN 65 14.75 Upper HG12 ILE 61 - HD22 ASN 65 14.75 Upper HB3 TYR 87 - HN VAL 102 7.00 Upper QD1 ILE 61 - HD21 ASN 65 14.75 Upper QD1 ILE 61 - HD22 ASN 65 14.75 Upper QE PHE 70 - HE1 HIS 75 3.00 Upper HZ PHE 60 - HE1 HIS 69 4.50 Upper HA1 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 11.50 Upper QD PHE 60 - HB2 ASN 65 11.50 Upper QD PHE 60 - HB3 LEU 66 12.00 Upper QD PHE 60 - HB2 LEU 66 12.00 Upper QD PHE 60 - HN ASN 65 11.50 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 QE PHE 60 - HN LEU 66 12.00 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 12.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HZ PHE 70 2.50 Upper HB2 CYS 53 - HZ PHE 60 11.25 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 19.00 Upper HG2 ARG+ 52 - QE TYR 59 19.00 Upper HB3 CYS 53 - HZ PHE 60 11.25 Upper QB ALA 55 - HE1 HIS 75 0.00 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 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 11.00 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 11.00 Upper HA CYS 53 - QQD LEU 66 11.00 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 - HG LEU 66 11.00 Upper QB CYS 53 - QQD LEU 66 11.00 Upper HB2 CYS 53 - QD2 LEU 66 11.00 Upper HB3 CYS 53 - QD2 LEU 66 11.00 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 7.50 Upper QQD LEU 54 - QD ARG+ 78 7.50 Upper QD1 LEU 54 - HD2 ARG+ 78 7.50 Upper QD1 LEU 54 - HD3 ARG+ 78 7.50 Upper QQD LEU 54 - HA LEU 79 4.75 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 ALA 55 - QD ARG+ 78 5.50 Upper QB PHE 60 - HN LEU 66 12.00 Upper QB PHE 60 - QQD LEU 66 12.00 Upper QD PHE 60 - QB LEU 66 12.00 Upper QD PHE 60 - QQD LEU 66 12.00 Upper QE PHE 60 - QQD LEU 66 12.00 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 14.75 Upper QG2 ILE 61 - QD2 ASN 65 14.75 Upper QG1 ILE 61 - QD2 ASN 65 14.75 Upper QD1 ILE 61 - QD2 ASN 65 14.75 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, 786 upper limits, 786 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 235 214 175 162 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 8.50466. Structure annealed in 14 s, f = 3.97821. Structure annealed in 14 s, f = 8.52034. Structure annealed in 14 s, f = 4.09855. Structure annealed in 14 s, f = 4.30001. Structure annealed in 14 s, f = 5.27241. Structure annealed in 14 s, f = 7.29668. Structure annealed in 14 s, f = 4.84424. Structure annealed in 14 s, f = 5.87527. Structure annealed in 15 s, f = 8.61680. Structure annealed in 14 s, f = 5.32165. Structure annealed in 14 s, f = 4.27280. Structure annealed in 14 s, f = 5.77894. Structure annealed in 14 s, f = 6.41166. Structure annealed in 14 s, f = 6.67772. Structure annealed in 14 s, f = 11.6478. Structure annealed in 14 s, f = 7.65819. Structure annealed in 14 s, f = 12.1795. Structure annealed in 14 s, f = 15.0576. Structure annealed in 14 s, f = 6.41272. Structure annealed in 14 s, f = 3.47574. Structure annealed in 14 s, f = 4.89608. Structure annealed in 14 s, f = 4.25657. Structure annealed in 14 s, f = 8.53705. Structure annealed in 14 s, f = 28.2913. Structure annealed in 13 s, f = 22.5166. Structure annealed in 14 s, f = 15.3752. Structure annealed in 14 s, f = 3.29800. Structure annealed in 14 s, f = 29.8757. Structure annealed in 14 s, f = 5.24878. Structure annealed in 14 s, f = 11.7335. Structure annealed in 14 s, f = 3.46983. Structure annealed in 14 s, f = 3.47128. Structure annealed in 14 s, f = 6.19705. Structure annealed in 14 s, f = 3.62021. Structure annealed in 14 s, f = 6.40270. Structure annealed in 14 s, f = 6.44538. Structure annealed in 14 s, f = 5.04821. Structure annealed in 14 s, f = 5.00925. Structure annealed in 14 s, f = 7.98644. Structure annealed in 15 s, f = 48.7325. Structure annealed in 14 s, f = 7.68393. Structure annealed in 14 s, f = 8.40097. Structure annealed in 14 s, f = 8.67518. Structure annealed in 14 s, f = 3.80333. Structure annealed in 14 s, f = 3.70178. Structure annealed in 14 s, f = 8.70954. Structure annealed in 14 s, f = 46.2961. Structure annealed in 14 s, f = 5.74552. Structure annealed in 15 s, f = 4.54292. Structure annealed in 13 s, f = 8.63142. Structure annealed in 14 s, f = 3.34813. Structure annealed in 14 s, f = 21.4490. Structure annealed in 14 s, f = 3.66305. Structure annealed in 14 s, f = 6.85296. Structure annealed in 14 s, f = 4.73243. Structure annealed in 14 s, f = 6.96418. Structure annealed in 14 s, f = 34.7633. Structure annealed in 14 s, f = 5.77014. Structure annealed in 14 s, f = 3.74899. Structure annealed in 14 s, f = 44.1911. Structure annealed in 14 s, f = 23.7679. Structure annealed in 14 s, f = 8.93593. Structure annealed in 14 s, f = 5.36301. Structure annealed in 14 s, f = 6.63551. Structure annealed in 14 s, f = 8.78030. Structure annealed in 14 s, f = 5.26430. Structure annealed in 14 s, f = 29.3338. Structure annealed in 14 s, f = 8.31283. Structure annealed in 14 s, f = 11.3939. Structure annealed in 14 s, f = 4.86899. Structure annealed in 14 s, f = 6.71049. Structure annealed in 14 s, f = 6.55248. Structure annealed in 14 s, f = 4.55433. Structure annealed in 15 s, f = 5.36273. Structure annealed in 13 s, f = 7.16579. Structure annealed in 14 s, f = 3.69414. Structure annealed in 14 s, f = 15.5982. Structure annealed in 14 s, f = 10.4833. Structure annealed in 14 s, f = 3.70636. Structure annealed in 14 s, f = 3.39228. Structure annealed in 14 s, f = 3.88793. Structure annealed in 14 s, f = 4.14652. Structure annealed in 14 s, f = 5.02469. Structure annealed in 14 s, f = 4.14554. Structure annealed in 14 s, f = 9.93000. Structure annealed in 14 s, f = 9.56392. Structure annealed in 14 s, f = 7.56073. Structure annealed in 14 s, f = 22.8159. Structure annealed in 14 s, f = 5.19317. Structure annealed in 14 s, f = 7.62577. Structure annealed in 14 s, f = 3.66169. Structure annealed in 14 s, f = 9.83655. Structure annealed in 14 s, f = 10.5472. Structure annealed in 14 s, f = 10.0900. Structure annealed in 14 s, f = 3.01068. Structure annealed in 14 s, f = 12.6098. Structure annealed in 14 s, f = 31.4454. Structure annealed in 14 s, f = 10.5953. Structure annealed in 14 s, f = 5.25449. 100 structures finished in 59 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 3.01 12 11.6 0.53 0 3.1 0.13 0 42.8 3.60 2 3.30 17 12.1 0.53 0 4.3 0.15 0 47.1 4.14 3 3.35 18 12.4 0.53 0 3.9 0.14 0 42.3 4.68 4 3.39 17 12.3 0.53 0 3.9 0.18 0 47.2 4.04 5 3.47 18 12.7 0.53 1 3.6 0.23 0 43.8 4.09 6 3.47 16 12.7 0.53 0 3.7 0.19 0 49.7 3.67 7 3.48 16 12.2 0.53 0 4.6 0.15 0 47.3 4.32 8 3.62 15 12.8 0.54 1 4.8 0.23 0 46.3 4.96 9 3.66 23 13.7 0.53 1 3.8 0.22 0 51.6 3.53 10 3.66 18 12.3 0.68 1 3.9 0.24 0 36.8 3.57 11 3.69 19 13.2 0.53 1 4.4 0.22 0 48.9 4.90 12 3.70 20 12.9 0.54 0 4.8 0.18 1 55.4 6.14 13 3.71 19 13.2 0.54 1 4.5 0.21 0 40.9 3.84 14 3.75 19 13.6 0.53 0 4.0 0.18 0 51.9 4.12 15 3.80 15 12.7 0.54 0 5.7 0.19 1 43.9 5.63 16 3.89 22 13.1 0.54 0 5.2 0.15 1 50.1 5.56 17 3.98 19 13.2 0.53 1 4.7 0.22 1 64.2 6.81 18 4.10 21 13.4 0.53 1 5.5 0.27 1 47.4 5.05 19 4.15 15 12.6 0.61 2 4.9 0.24 1 51.0 9.44 20 4.15 17 12.5 0.54 1 6.4 0.22 1 40.3 5.52 Ave 3.67 18 12.8 0.55 1 4.5 0.20 0 47.4 4.88 +/- 0.29 3 0.5 0.04 1 0.8 0.04 0 5.9 1.38 Min 3.01 12 11.6 0.53 0 3.1 0.13 0 36.8 3.53 Max 4.15 23 13.7 0.68 2 6.4 0.27 1 64.2 9.44 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 44 9 3 0 2 43 6 5 2 (GLU- 40, SER 100) 3 42 9 4 1 (GLU- 40) 4 37 16 2 1 (MET 98) 5 41 9 5 1 (MET 98) 6 42 11 3 0 7 41 8 7 0 8 41 6 8 1 (GLU- 40) 9 41 9 3 3 (GLU- 40, PHE 41, SER 100) 10 36 9 10 1 (SER 88) 11 41 10 5 0 12 38 15 3 0 13 37 14 5 0 14 39 9 7 1 (MET 98) 15 41 12 3 0 16 41 10 4 1 (MET 98) 17 40 8 6 2 (GLU- 40, PHE 41) 18 42 10 4 0 19 39 12 3 2 (GLU- 40, PHE 41) 20 39 10 6 1 (SER 100) all 72% 18% 9% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 22:44:10