12-Jan-2005 14:24:42 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, 676 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 152. *** WARNING: Inconsistent heavy atom assignment for peak 1519. *** WARNING: Inconsistent heavy atom assignment for peak 1520. *** WARNING: Inconsistent heavy atom assignment for peak 1969. *** WARNING: Inconsistent heavy atom assignment for peak 1973. *** WARNING: Inconsistent heavy atom assignment for peak 2018. *** WARNING: Inconsistent heavy atom assignment for peak 2021. *** WARNING: Inconsistent heavy atom assignment for peak 2122. *** 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. *** WARNING: Assignment of peak 2350 not found in chemical shift list. Peak list "c13no.peaks" read, 1783 peaks, 1098 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 HB3 PRO 37 1.983 1.986 0.324 7 CA ALA 39 53.729 52.873 0.856 6 CB ALA 39 19.566 60.965 41.399 6 HB3 PRO 43 2.027 2.016 0.279 3 HG3 PRO 43 2.023 2.028 0.101 10 HG3 PRO 46 2.045 1.987 0.067 11 CB ALA 55 19.278 40.260 41.687 4 QD PHE 70 7.566 7.573 0.032 6 HB3 HIS 75 1.888 1.885 1.087 8 HN ARG+ 78 7.534 7.539 0.031 6 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.243 0.033 3 HA GLU- 85 4.031 4.596 0.565 2 HB3 GLU- 85 1.752 1.902 0.157 7 14 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 408 1 0.322 HB3 PRO 37 653 2 0.324 HB3 PRO 37 676 2 1.087 HB3 HIS 75 763 1 0.279 HB3 PRO 43 765 1 -0.101 HG3 PRO 43 768 2 -0.067 HG3 PRO 46 1130 1 -0.044 QD2 LEU 82 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 1560 3 41.687 CB ALA 55 1561 3 41.399 CB ALA 39 1562 3 41.399 CB ALA 39 1683 1 -0.044 QD2 LEU 82 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1850 2 0.318 HB3 PRO 37 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 2399 3 41.687 CB ALA 55 41 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 676 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1008 peaks, 544 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB3 HIS 75 1.888 2.968 1.080 1 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 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 11 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 302 1 -0.036 HB3 LYS+ 73 471 1 -0.034 HA CYS 56 517 1 1.080 HB3 HIS 75 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 902 1 0.574 HA GLU- 85 11 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 676 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Inconsistent heavy atom assignment for peak 212. *** WARNING: Inconsistent heavy atom assignment for peak 213. Peak list "c13noar.peaks" read, 224 peaks, 112 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 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 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 3 1.658 CE1 HIS 75 43 3 1.658 CE1 HIS 75 44 3 1.658 CE1 HIS 75 45 3 1.658 CE1 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 18 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 676 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. *** WARNING: Assignment of peak 2350 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 HB3 PRO 37 1.983 2.143 0.324 6 CA ALA 39 53.729 52.873 0.856 4 CB ALA 39 19.566 60.965 41.399 3 HB3 PRO 43 2.027 2.016 0.279 3 HG3 PRO 43 2.023 2.028 0.101 10 HG3 PRO 46 2.045 1.987 0.067 11 CB ALA 55 19.278 40.260 41.687 4 QD PHE 70 7.566 7.573 0.032 6 HB3 HIS 75 1.888 1.885 1.087 7 HN ARG+ 78 7.534 7.539 0.031 6 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.243 0.033 3 HA GLU- 85 4.031 4.596 0.565 1 HB3 GLU- 85 1.752 1.902 0.157 4 14 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 365 of 1090 peaks, 365 of 1090 assignments selected. Calibration function: 3.00E+06 * 1/d**6 311 upper limits added, 2 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 533 of 1090 peaks, 533 of 1090 assignments selected. 533 of 1090 peaks, 533 of 1090 assignments selected. Calibration function: 5.21E+05 * 1/d**4 406 upper limits added, 26 at lower, 76 at upper limit, average 4.45 A. Calibration class: methyl 192 of 1090 peaks, 192 of 1090 assignments selected. Calibration function: 1.74E+05 * 1/d**4 171 upper limits added, 2 at lower, 23 at upper limit, average 5.16 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 HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB3 HIS 75 1.888 2.968 1.080 1 HN VAL 84 7.736 7.742 0.032 8 HA GLU- 85 4.031 4.605 0.574 1 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 11 shifts with spread larger than tolerance. - bc019267: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 399 of 544 peaks, 399 of 544 assignments selected. Calibration function: 6.00E+06 * 1/d**6 327 upper limits added, 0 at lower, 0 at upper limit, average 3.51 A. Calibration class: side-chain 101 of 544 peaks, 101 of 544 assignments selected. 101 of 544 peaks, 101 of 544 assignments selected. Calibration function: 1.04E+06 * 1/d**4 96 upper limits added, 1 at lower, 24 at upper limit, average 5.05 A. Calibration class: methyl 44 of 544 peaks, 44 of 544 assignments selected. Calibration function: 3.47E+05 * 1/d**4 44 upper limits added, 0 at lower, 9 at upper limit, average 5.61 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 HA LEU 45 4.548 4.587 0.039 1 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB3 HIS 75 1.888 2.968 1.080 1 HN VAL 84 7.736 7.742 0.032 8 HA GLU- 85 4.031 4.605 0.574 1 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 11 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 107 peaks, 107 assignments. - bc019267: peaks set volume=abs(volume) Volume of 107 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 107 peaks, 0 of 107 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 94 of 107 peaks, 94 of 107 assignments selected. 94 of 107 peaks, 94 of 107 assignments selected. Calibration function: 1.74E+05 * 1/d**4 79 upper limits added, 4 at lower, 0 at upper limit, average 5.69 A. Calibration class: methyl 13 of 107 peaks, 13 of 107 assignments selected. Calibration function: 5.79E+04 * 1/d**4 13 upper limits added, 0 at lower, 0 at upper limit, average 6.26 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 92 upper limits, 92 assignments. - bc019267: distance delete 92 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, 92 upper limits, 92 assignments. - bc019267: distance modify Number of modified constraints: 734 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HA1 GLY 49 13.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 13.25 Upper HB3 LEU 45 - HA2 GLY 49 13.25 Upper HG12 ILE 61 - HD22 ASN 65 13.75 Upper HG12 ILE 61 - HD21 ASN 65 13.75 Upper HG13 ILE 61 - HD21 ASN 65 13.75 Upper HB2 ASP- 36 - HB2 LEU 79 4.00 Upper HB3 ASP- 36 - HB2 LEU 79 4.00 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.00 Upper HB2 ARG+ 52 - HB3 TYR 59 20.00 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 HB3 ARG+ 52 - QE TYR 59 20.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QD PHE 70 11.25 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 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 HB2 CYS 53 - HG LEU 66 10.00 Upper HB3 CYS 53 - HG LEU 66 10.00 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 45 - HA1 GLY 49 13.25 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 13.25 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 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 7.25 Upper QD TYR 87 - HN VAL 102 1.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 1.50 Upper HG LEU 54 - HN LEU 82 1.00 Upper HG LEU 45 - HN LEU 50 6.75 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HN ARG+ 52 - QD TYR 59 20.00 Upper HN CYS 53 - QE PHE 60 11.50 Upper HN CYS 53 - HG LEU 66 10.00 Upper HN CYS 53 - QD PHE 60 11.50 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD22 ASN 65 13.75 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 1.00 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB3 ARG+ 52 - QD TYR 59 20.00 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 11.00 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 1.00 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper HG LEU 66 - QE PHE 70 11.25 Upper QE PHE 60 - HZ PHE 70 1.50 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 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 20.00 Upper HG2 ARG+ 52 - QE TYR 59 20.00 Upper HG3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 CYS 53 - HZ PHE 60 11.50 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 QD1 LEU 45 - QE TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 4.25 Upper QB ASP- 36 - QB LEU 79 4.00 Upper HB2 ASP- 36 - HB3 LEU 79 4.00 Upper HB3 ASP- 36 - HB3 LEU 79 4.00 Upper QB PRO 37 - QD PRO 43 1.00 Upper QG PRO 37 - QD PRO 43 1.00 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 13.25 Upper HB2 LEU 45 - HA2 GLY 49 13.25 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 QQD LEU 45 - HN GLY 49 13.25 Upper QQD LEU 45 - QA GLY 49 13.25 Upper QD1 LEU 45 - HA1 GLY 49 13.25 Upper QD1 LEU 45 - HA2 GLY 49 13.25 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 4.50 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 HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 10.50 Upper QB ARG+ 52 - QB TYR 59 20.00 Upper HB3 ARG+ 52 - HB2 TYR 59 20.00 Upper HB3 ARG+ 52 - HB3 TYR 59 20.00 Upper QB ARG+ 52 - QD TYR 59 20.00 Upper QB ARG+ 52 - QE TYR 59 20.00 Upper QG ARG+ 52 - QE TYR 59 20.00 Upper QD ARG+ 52 - QE TYR 59 20.00 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 11.50 Upper QB CYS 53 - HZ PHE 60 11.50 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 - HN LEU 82 1.00 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 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 11.25 Upper QQD LEU 66 - QD PHE 70 11.25 Upper QQD LEU 66 - QE PHE 70 11.25 Upper QQD LEU 66 - HZ PHE 70 11.25 Upper HE1 HIS 69 - QQD LEU 79 0.00 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 1.50 Upper QG GLN 81 - QD TYR 87 0.00 Upper QG GLN 81 - HA GLN 89 1.50 Upper QG GLN 81 - HN GLU- 90 1.00 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 - HA TYR 101 1.50 Upper QD TYR 87 - QB GLU- 91 5.00 Upper QE TYR 87 - QB GLU- 91 5.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 734 upper limits, 734 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 220 221 162 131 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.92754. Structure annealed in 14 s, f = 2.44526. Structure annealed in 14 s, f = 4.56011. Structure annealed in 13 s, f = 1.49546. Structure annealed in 13 s, f = 2.84503. Structure annealed in 14 s, f = 1.34520. Structure annealed in 14 s, f = 1.60865. Structure annealed in 14 s, f = 2.36226. Structure annealed in 13 s, f = 3.04862. Structure annealed in 13 s, f = 2.95939. Structure annealed in 14 s, f = 3.42925. Structure annealed in 14 s, f = 1.42037. Structure annealed in 13 s, f = 4.75471. Structure annealed in 13 s, f = 5.00269. Structure annealed in 13 s, f = 2.78358. Structure annealed in 13 s, f = 6.22340. Structure annealed in 14 s, f = 1.79103. Structure annealed in 13 s, f = 1.67637. Structure annealed in 13 s, f = 1.27793. Structure annealed in 13 s, f = 2.05523. Structure annealed in 13 s, f = 1.12315. Structure annealed in 14 s, f = 2.97015. Structure annealed in 14 s, f = 1.96273. Structure annealed in 14 s, f = 1.46550. Structure annealed in 14 s, f = 0.815311. Structure annealed in 12 s, f = 1.28719. Structure annealed in 13 s, f = 1.57012. Structure annealed in 13 s, f = 8.46527. Structure annealed in 13 s, f = 5.18187. Structure annealed in 13 s, f = 4.33781. Structure annealed in 13 s, f = 4.95569. Structure annealed in 13 s, f = 4.24243. Structure annealed in 13 s, f = 1.38612. Structure annealed in 14 s, f = 1.24297. Structure annealed in 14 s, f = 5.77967. Structure annealed in 13 s, f = 7.35934. Structure annealed in 13 s, f = 1.73913. Structure annealed in 14 s, f = 2.40242. Structure annealed in 13 s, f = 1.53334. Structure annealed in 13 s, f = 3.56474. Structure annealed in 13 s, f = 6.33305. Structure annealed in 14 s, f = 1.64295. Structure annealed in 13 s, f = 4.67776. Structure annealed in 14 s, f = 7.70006. Structure annealed in 14 s, f = 2.34669. Structure annealed in 14 s, f = 2.85461. Structure annealed in 14 s, f = 1.45759. Structure annealed in 14 s, f = 3.64287. Structure annealed in 14 s, f = 1.79131. Structure annealed in 13 s, f = 1.02613. Structure annealed in 12 s, f = 5.07531. Structure annealed in 13 s, f = 2.28480. Structure annealed in 13 s, f = 5.20854. Structure annealed in 13 s, f = 2.39282. Structure annealed in 13 s, f = 1.92795. Structure annealed in 13 s, f = 2.11708. Structure annealed in 13 s, f = 4.97928. Structure annealed in 13 s, f = 1.49994. Structure annealed in 13 s, f = 2.51714. Structure annealed in 13 s, f = 1.78831. Structure annealed in 13 s, f = 2.50572. Structure annealed in 14 s, f = 1.48061. Structure annealed in 13 s, f = 4.49430. Structure annealed in 14 s, f = 2.91156. Structure annealed in 13 s, f = 11.3442. Structure annealed in 13 s, f = 5.31349. Structure annealed in 14 s, f = 1.59162. Structure annealed in 14 s, f = 2.88863. Structure annealed in 14 s, f = 3.52808. Structure annealed in 13 s, f = 1.63953. Structure annealed in 14 s, f = 3.90635. Structure annealed in 14 s, f = 9.17375. Structure annealed in 13 s, f = 1.26540. Structure annealed in 13 s, f = 1.84424. Structure annealed in 13 s, f = 1.69633. Structure annealed in 13 s, f = 1.05481. Structure annealed in 13 s, f = 4.28557. Structure annealed in 14 s, f = 1.71775. Structure annealed in 13 s, f = 3.47529. Structure annealed in 13 s, f = 6.22254. Structure annealed in 13 s, f = 4.48601. Structure annealed in 14 s, f = 2.26917. Structure annealed in 14 s, f = 2.20686. Structure annealed in 13 s, f = 1.99279. Structure annealed in 13 s, f = 1.08634. Structure annealed in 14 s, f = 1.64771. Structure annealed in 13 s, f = 5.81805. Structure annealed in 14 s, f = 8.89457. Structure annealed in 13 s, f = 1.41995. Structure annealed in 14 s, f = 2.38837. Structure annealed in 13 s, f = 3.36356. Structure annealed in 13 s, f = 1.95952. Structure annealed in 14 s, f = 1.66470. Structure annealed in 14 s, f = 2.26232. Structure annealed in 14 s, f = 1.78965. Structure annealed in 13 s, f = 8.17471. Structure annealed in 14 s, f = 5.87697. Structure annealed in 14 s, f = 6.43298. Structure annealed in 14 s, f = 5.21719. Structure annealed in 14 s, f = 1.34013. 100 structures finished in 56 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 0.82 4 4.6 0.31 0 2.4 0.11 0 13.2 2.70 2 1.03 6 5.5 0.32 0 2.4 0.12 0 13.5 2.70 3 1.05 5 5.8 0.28 0 2.3 0.10 0 29.5 3.84 4 1.09 4 5.6 0.29 0 2.8 0.15 0 20.9 3.37 5 1.12 3 5.8 0.29 0 2.7 0.12 0 30.8 4.60 6 1.24 5 6.5 0.31 0 3.5 0.12 0 25.4 2.50 7 1.27 7 5.8 0.32 0 3.0 0.17 0 19.8 2.22 8 1.28 7 6.1 0.39 0 2.9 0.11 0 17.3 2.92 9 1.29 7 5.6 0.37 0 2.7 0.13 0 16.0 2.69 10 1.34 7 6.0 0.32 0 3.5 0.13 0 22.8 3.91 11 1.35 6 6.0 0.36 0 2.6 0.18 1 24.7 6.89 12 1.39 7 6.4 0.34 0 2.9 0.12 0 25.7 3.99 13 1.42 7 6.3 0.31 0 4.0 0.19 1 25.1 5.49 14 1.42 7 6.2 0.32 0 3.9 0.13 0 19.5 2.51 15 1.46 7 5.9 0.35 0 4.1 0.18 0 15.6 2.11 16 1.47 8 5.9 0.36 1 2.7 0.21 1 17.3 7.64 17 1.48 8 6.8 0.34 0 3.0 0.15 0 22.2 3.27 18 1.50 5 6.3 0.65 0 2.5 0.12 0 12.9 1.72 19 1.50 6 5.8 0.34 1 3.9 0.27 0 20.9 2.71 20 1.53 9 7.0 0.32 0 3.3 0.16 0 25.9 4.49 Ave 1.30 6 6.0 0.34 0 3.1 0.15 0 21.0 3.61 +/- 0.19 1 0.5 0.08 0 0.6 0.04 0 5.2 1.53 Min 0.82 3 4.6 0.28 0 2.3 0.10 0 12.9 1.72 Max 1.53 9 7.0 0.65 1 4.1 0.27 1 30.8 7.64 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 38 12 6 0 2 41 9 5 1 (SER 100) 3 40 10 6 0 4 37 11 6 2 (PHE 41, GLU- 85) 5 41 9 5 1 (SER 100) 6 38 15 3 0 7 35 15 5 1 (GLU- 85) 8 39 13 4 0 9 40 12 4 0 10 37 11 5 3 (GLU- 40, PHE 41, GLU- 85) 11 42 12 1 1 (GLU- 85) 12 38 12 4 2 (PHE 41, SER 83) 13 38 10 7 1 (SER 100) 14 40 12 2 2 (GLU- 40, PHE 41) 15 35 15 6 0 16 38 14 4 0 17 37 13 6 0 18 41 10 4 1 (MET 98) 19 38 12 5 1 (GLU- 85) 20 40 12 4 0 all 69% 21% 8% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 12-Jan-2005 14:27:10