10-Jan-2005 22:53:11 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 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, 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 Calibration class: backbone 398 of 544 peaks, 398 of 544 assignments selected. Calibration function: 4.94E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.41 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: 8.57E+05 * 1/d**4 98 upper limits added, 3 at lower, 17 at upper limit, average 4.84 A. Calibration class: methyl 43 of 544 peaks, 43 of 544 assignments selected. Calibration function: 2.86E+05 * 1/d**4 43 upper limits added, 0 at lower, 6 at upper limit, average 5.45 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: 787 - 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 14.75 Upper HG13 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 - 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 4.75 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 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 7.50 Upper QD2 LEU 54 - HD3 ARG+ 78 7.50 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 11.00 Upper HB3 CYS 53 - QD1 LEU 66 11.00 Upper QB ALA 55 - HD3 ARG+ 78 5.50 Upper QB ALA 55 - HE1 HIS 75 0.00 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 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 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 - HD22 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 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 HG LEU 66 - QD PHE 70 11.75 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 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 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, 787 upper limits, 787 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 236 214 175 162 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 4.23581. Structure annealed in 14 s, f = 4.72044. Structure annealed in 14 s, f = 9.00413. Structure annealed in 14 s, f = 5.48293. Structure annealed in 14 s, f = 34.0453. Structure annealed in 14 s, f = 3.53533. Structure annealed in 14 s, f = 24.9690. Structure annealed in 14 s, f = 4.75384. Structure annealed in 14 s, f = 3.84890. Structure annealed in 14 s, f = 9.02557. Structure annealed in 14 s, f = 3.39672. Structure annealed in 14 s, f = 4.89346. Structure annealed in 14 s, f = 12.7778. Structure annealed in 14 s, f = 11.1056. Structure annealed in 14 s, f = 8.18362. Structure annealed in 14 s, f = 6.16536. Structure annealed in 14 s, f = 9.90865. Structure annealed in 14 s, f = 8.16290. Structure annealed in 14 s, f = 6.30490. Structure annealed in 14 s, f = 4.66313. Structure annealed in 14 s, f = 9.84843. Structure annealed in 14 s, f = 4.36515. Structure annealed in 14 s, f = 8.96877. Structure annealed in 14 s, f = 10.6732. Structure annealed in 14 s, f = 10.8438. Structure annealed in 13 s, f = 4.99623. Structure annealed in 14 s, f = 7.73461. Structure annealed in 14 s, f = 6.93223. Structure annealed in 14 s, f = 3.11450. Structure annealed in 15 s, f = 50.5144. Structure annealed in 14 s, f = 6.28078. Structure annealed in 14 s, f = 3.79473. Structure annealed in 14 s, f = 5.20313. Structure annealed in 15 s, f = 31.7652. Structure annealed in 14 s, f = 8.52785. Structure annealed in 14 s, f = 7.83958. Structure annealed in 14 s, f = 4.35912. Structure annealed in 14 s, f = 6.84541. Structure annealed in 14 s, f = 5.41052. Structure annealed in 14 s, f = 4.67771. Structure annealed in 14 s, f = 5.72814. Structure annealed in 15 s, f = 5.62208. Structure annealed in 14 s, f = 5.12004. Structure annealed in 14 s, f = 4.04599. Structure annealed in 14 s, f = 11.3843. Structure annealed in 14 s, f = 9.13724. Structure annealed in 14 s, f = 4.08767. Structure annealed in 14 s, f = 4.19176. Structure annealed in 14 s, f = 12.6634. Structure annealed in 14 s, f = 7.36766. Structure annealed in 13 s, f = 8.99263. Structure annealed in 14 s, f = 4.55602. Structure annealed in 14 s, f = 11.4292. Structure annealed in 14 s, f = 3.79425. Structure annealed in 14 s, f = 7.41061. Structure annealed in 14 s, f = 4.91103. Structure annealed in 14 s, f = 6.97121. Structure annealed in 14 s, f = 9.75229. Structure annealed in 14 s, f = 8.40427. Structure annealed in 14 s, f = 5.49974. Structure annealed in 14 s, f = 5.74982. Structure annealed in 14 s, f = 12.4079. Structure annealed in 14 s, f = 4.74331. Structure annealed in 14 s, f = 4.56672. Structure annealed in 14 s, f = 8.96440. Structure annealed in 14 s, f = 7.54587. Structure annealed in 14 s, f = 7.15522. Structure annealed in 14 s, f = 8.66686. Structure annealed in 14 s, f = 5.42855. Structure annealed in 14 s, f = 7.30074. Structure annealed in 14 s, f = 6.50026. Structure annealed in 14 s, f = 5.79227. Structure annealed in 15 s, f = 7.98584. Structure annealed in 14 s, f = 4.68670. Structure annealed in 14 s, f = 10.4272. Structure annealed in 13 s, f = 3.46738. Structure annealed in 14 s, f = 4.94844. Structure annealed in 14 s, f = 37.6534. Structure annealed in 14 s, f = 8.87067. Structure annealed in 14 s, f = 5.28586. Structure annealed in 14 s, f = 3.33332. Structure annealed in 14 s, f = 3.90993. Structure annealed in 14 s, f = 9.28113. Structure annealed in 14 s, f = 9.73776. Structure annealed in 14 s, f = 10.0719. Structure annealed in 14 s, f = 6.29231. Structure annealed in 14 s, f = 3.85727. Structure annealed in 14 s, f = 5.46975. Structure annealed in 14 s, f = 5.77596. Structure annealed in 14 s, f = 4.36091. Structure annealed in 14 s, f = 4.15951. Structure annealed in 14 s, f = 3.82094. Structure annealed in 14 s, f = 12.9520. Structure annealed in 14 s, f = 5.52282. Structure annealed in 14 s, f = 7.43333. Structure annealed in 14 s, f = 7.63877. Structure annealed in 14 s, f = 6.76021. Structure annealed in 14 s, f = 4.04806. Structure annealed in 14 s, f = 3.26005. Structure annealed in 14 s, f = 4.70090. 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 3.11 15 11.8 0.54 0 3.3 0.17 0 43.9 4.20 2 3.26 16 12.3 0.53 1 3.8 0.23 0 37.5 3.73 3 3.33 18 12.7 0.53 0 3.5 0.14 0 44.9 3.97 4 3.40 17 12.6 0.54 0 4.3 0.16 0 36.6 3.86 5 3.47 17 12.5 0.53 0 4.2 0.15 0 44.4 3.85 6 3.54 15 12.5 0.55 0 4.9 0.15 1 58.7 5.19 7 3.79 19 13.9 0.53 0 4.2 0.16 0 50.1 4.73 8 3.79 19 12.6 0.53 0 4.7 0.18 0 53.2 4.01 9 3.82 16 13.0 0.55 1 5.0 0.21 2 58.8 5.75 10 3.85 17 13.0 0.56 1 4.3 0.24 3 63.0 6.23 11 3.86 19 12.7 0.53 0 4.5 0.20 0 62.1 4.50 12 3.91 16 12.1 0.64 2 5.3 0.24 1 49.6 5.60 13 4.05 23 13.7 0.53 1 4.8 0.20 0 54.1 3.82 14 4.05 23 13.9 0.53 0 4.4 0.18 0 50.4 3.86 15 4.09 21 13.7 0.58 1 5.2 0.26 0 36.7 3.82 16 4.16 17 14.0 0.54 0 4.5 0.16 0 46.1 4.18 17 4.19 20 13.9 0.54 1 4.8 0.24 0 36.3 3.67 18 4.24 21 13.0 0.55 1 5.7 0.21 1 47.1 5.41 19 4.36 19 12.7 0.53 1 5.8 0.26 1 54.4 6.51 20 4.36 23 14.9 0.57 0 5.5 0.14 0 46.8 3.86 Ave 3.83 19 13.1 0.55 1 4.6 0.20 0 48.7 4.54 +/- 0.36 3 0.8 0.02 1 0.7 0.04 1 8.1 0.89 Min 3.11 15 11.8 0.53 0 3.3 0.14 0 36.3 3.67 Max 4.36 23 14.9 0.64 2 5.8 0.26 3 63.0 6.51 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 11 3 0 2 43 8 4 1 (SER 100) 3 42 10 2 2 (GLU- 40, PHE 41) 4 40 11 5 0 5 40 7 8 1 (PHE 41) 6 42 8 5 1 (PHE 41) 7 41 10 5 0 8 42 8 6 0 9 39 12 5 0 10 39 12 4 1 (GLU- 40) 11 43 8 5 0 12 41 6 8 1 (SER 100) 13 40 10 6 0 14 38 11 7 0 15 37 13 6 0 16 45 9 2 0 17 42 11 3 0 18 38 12 6 0 19 41 7 7 1 (GLU- 40) 20 41 9 4 2 (GLU- 40, SER 88) all 73% 17% 9% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Jan-2005 22:55:41