11-Jan-2005 23:05:27 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, 670 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. *** WARNING: Inconsistent heavy atom assignment for peak 2367. *** WARNING: Inconsistent heavy atom assignment for peak 2368. Peak list "c13no.peaks" read, 1767 peaks, 1086 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 ARG+ 58 36.158 36.364 9.460 21 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 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 4.314 0.565 4 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 37 763 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 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 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 2367 3 -9.460 CB ARG+ 58 2368 3 -9.460 CB ARG+ 58 42 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 670 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1008 peaks, 543 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 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 9 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 56 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 900 1 0.150 HB3 GLU- 85 902 1 0.574 HA GLU- 85 9 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 670 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 223 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, 670 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. *** WARNING: Inconsistent heavy atom assignment for peak 2367. *** WARNING: Inconsistent heavy atom assignment for peak 2368. Peak list "./c13no.peaks" read, 1078 peaks, 1078 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1078 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 ARG+ 58 36.158 36.364 9.460 18 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 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 4.032 0.565 3 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 362 of 1078 peaks, 362 of 1078 assignments selected. Calibration function: 3.00E+06 * 1/d**6 307 upper limits added, 2 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 527 of 1078 peaks, 527 of 1078 assignments selected. 527 of 1078 peaks, 527 of 1078 assignments selected. Calibration function: 5.21E+05 * 1/d**4 400 upper limits added, 26 at lower, 74 at upper limit, average 4.44 A. Calibration class: methyl 189 of 1078 peaks, 189 of 1078 assignments selected. Calibration function: 1.74E+05 * 1/d**4 168 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, 875 upper limits, 875 assignments. - bc019267: distance delete 875 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, 543 peaks, 543 assignments. - bc019267: peaks set volume=abs(volume) Volume of 543 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 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 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 9 shifts with spread larger than tolerance. - bc019267: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 398 of 543 peaks, 398 of 543 assignments selected. Calibration function: 6.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.51 A. Calibration class: side-chain 101 of 543 peaks, 101 of 543 assignments selected. 101 of 543 peaks, 101 of 543 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 543 peaks, 44 of 543 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, 466 upper limits, 466 assignments. - bc019267: distance delete 466 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 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 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 9 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 99 peaks, 99 assignments. - bc019267: peaks set volume=abs(volume) Volume of 99 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 99 peaks, 0 of 99 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 86 of 99 peaks, 86 of 99 assignments selected. 86 of 99 peaks, 86 of 99 assignments selected. Calibration function: 1.74E+05 * 1/d**4 74 upper limits added, 4 at lower, 0 at upper limit, average 5.79 A. Calibration class: methyl 13 of 99 peaks, 13 of 99 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, 87 upper limits, 87 assignments. - bc019267: distance delete 87 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 875 upper limits, 875 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 466 upper limits, 466 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 87 upper limits, 87 assignments. - bc019267: distance modify Number of modified constraints: 730 - 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 3.50 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 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 HD3 ARG+ 52 - QE TYR 59 20.00 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 20.00 Upper HG3 ARG+ 52 - QE TYR 59 20.00 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 - HB2 LEU 66 9.00 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 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN ARG+ 58 7.25 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 - HA2 GLY 49 13.25 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 - HA1 GLY 49 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.75 Upper QD1 ILE 61 - HD21 ASN 65 13.75 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 2.00 Upper QB ALA 55 - HD2 ARG+ 78 2.00 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 - HG LEU 66 10.50 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 - HD21 ASN 65 13.75 Upper HG13 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 2.00 Upper HE1 HIS 51 - HB3 SER 63 2.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 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 HG LEU 66 - QD PHE 70 11.25 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB3 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD2 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 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 2.00 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 ALA 55 - QD ARG+ 78 2.00 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, 730 upper limits, 730 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 217 219 161 133 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 6.83133. Structure annealed in 14 s, f = 3.09909. Structure annealed in 14 s, f = 5.85864. Structure annealed in 13 s, f = 3.70356. Structure annealed in 14 s, f = 1.28992. Structure annealed in 14 s, f = 1.74005. Structure annealed in 13 s, f = 2.88819. Structure annealed in 14 s, f = 1.25914. Structure annealed in 13 s, f = 1.15425. Structure annealed in 13 s, f = 1.83954. Structure annealed in 13 s, f = 2.24848. Structure annealed in 14 s, f = 1.40491. Structure annealed in 14 s, f = 1.80264. Structure annealed in 14 s, f = 4.20511. Structure annealed in 14 s, f = 1.99295. Structure annealed in 14 s, f = 3.77933. Structure annealed in 14 s, f = 4.36856. Structure annealed in 14 s, f = 5.58556. Structure annealed in 14 s, f = 2.70392. Structure annealed in 13 s, f = 5.50921. Structure annealed in 13 s, f = 1.51314. Structure annealed in 13 s, f = 2.52697. Structure annealed in 14 s, f = 2.15040. Structure annealed in 13 s, f = 3.20644. Structure annealed in 13 s, f = 2.02497. Structure annealed in 12 s, f = 5.29769. Structure annealed in 13 s, f = 5.54078. Structure annealed in 13 s, f = 2.11727. Structure annealed in 14 s, f = 1.11235. Structure annealed in 13 s, f = 1.95383. Structure annealed in 13 s, f = 1.61596. Structure annealed in 14 s, f = 1.60210. Structure annealed in 13 s, f = 4.05901. Structure annealed in 13 s, f = 1.78812. Structure annealed in 13 s, f = 1.30201. Structure annealed in 14 s, f = 2.69723. Structure annealed in 14 s, f = 1.15350. Structure annealed in 13 s, f = 1.59274. Structure annealed in 14 s, f = 2.00170. Structure annealed in 14 s, f = 1.67852. Structure annealed in 14 s, f = 1.58480. Structure annealed in 14 s, f = 6.21691. Structure annealed in 14 s, f = 1.50482. Structure annealed in 14 s, f = 1.12647. Structure annealed in 13 s, f = 2.25124. Structure annealed in 14 s, f = 26.2490. Structure annealed in 14 s, f = 1.65272. Structure annealed in 14 s, f = 4.51356. Structure annealed in 14 s, f = 0.949452. Structure annealed in 13 s, f = 1.96242. Structure annealed in 12 s, f = 4.48751. Structure annealed in 13 s, f = 5.06879. Structure annealed in 13 s, f = 2.81553. Structure annealed in 13 s, f = 4.15616. Structure annealed in 13 s, f = 4.38408. Structure annealed in 13 s, f = 5.12126. Structure annealed in 13 s, f = 4.28732. Structure annealed in 14 s, f = 1.58291. Structure annealed in 14 s, f = 1.77414. Structure annealed in 13 s, f = 1.66702. Structure annealed in 14 s, f = 1.55926. Structure annealed in 14 s, f = 1.63120. Structure annealed in 14 s, f = 2.47974. Structure annealed in 14 s, f = 2.64014. Structure annealed in 13 s, f = 2.07507. Structure annealed in 14 s, f = 1.88821. Structure annealed in 14 s, f = 4.67970. Structure annealed in 14 s, f = 1.32560. Structure annealed in 14 s, f = 8.55005. Structure annealed in 14 s, f = 1.82996. Structure annealed in 14 s, f = 1.58352. Structure annealed in 14 s, f = 1.70662. Structure annealed in 14 s, f = 2.60986. Structure annealed in 14 s, f = 3.29079. Structure annealed in 13 s, f = 2.91072. Structure annealed in 12 s, f = 1.53707. Structure annealed in 13 s, f = 10.7862. Structure annealed in 13 s, f = 1.44006. Structure annealed in 14 s, f = 2.00168. Structure annealed in 13 s, f = 1.32854. Structure annealed in 13 s, f = 2.41683. Structure annealed in 13 s, f = 3.17551. Structure annealed in 14 s, f = 5.24880. Structure annealed in 14 s, f = 2.39869. Structure annealed in 13 s, f = 2.42806. Structure annealed in 14 s, f = 1.17875. Structure annealed in 13 s, f = 1.32687. Structure annealed in 14 s, f = 1.60536. Structure annealed in 14 s, f = 2.31715. Structure annealed in 13 s, f = 4.97984. Structure annealed in 14 s, f = 1.26819. Structure annealed in 14 s, f = 7.39342. Structure annealed in 14 s, f = 1.76547. Structure annealed in 14 s, f = 3.36421. Structure annealed in 14 s, f = 6.72692. Structure annealed in 13 s, f = 3.99330. Structure annealed in 14 s, f = 55.4430. Structure annealed in 14 s, f = 4.77963. Structure annealed in 14 s, f = 1.36662. Structure annealed in 14 s, f = 2.18713. 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 0.95 4 4.9 0.31 0 2.6 0.11 0 19.1 2.58 2 1.11 6 5.8 0.31 0 2.6 0.11 0 15.7 2.06 3 1.13 5 5.6 0.38 0 2.6 0.12 0 10.0 1.58 4 1.15 5 5.2 0.41 0 2.5 0.12 0 16.8 3.72 5 1.15 5 5.2 0.35 0 2.4 0.19 1 15.1 6.97 6 1.18 6 6.1 0.39 0 2.7 0.12 0 11.4 1.96 7 1.26 4 4.9 0.37 0 2.8 0.18 1 16.4 6.30 8 1.27 5 5.6 0.52 0 2.9 0.12 0 12.3 1.66 9 1.29 4 5.6 0.51 0 2.8 0.11 0 13.1 1.49 10 1.30 7 5.9 0.43 0 2.4 0.15 0 20.8 2.69 11 1.33 6 6.2 0.34 0 3.0 0.12 0 13.5 1.96 12 1.33 3 5.6 0.57 0 2.7 0.10 0 23.0 2.92 13 1.33 7 5.4 0.53 0 2.2 0.11 0 12.2 2.02 14 1.37 5 6.1 0.36 0 3.1 0.14 0 18.2 3.13 15 1.40 4 5.6 0.41 0 2.8 0.17 1 28.4 6.82 16 1.44 4 5.8 0.42 0 3.0 0.18 1 25.6 6.87 17 1.50 10 6.4 0.36 0 3.2 0.15 0 14.5 3.18 18 1.51 7 6.4 0.43 0 2.9 0.15 0 22.0 4.42 19 1.54 6 5.7 0.45 0 2.8 0.16 0 20.1 3.63 20 1.56 9 6.7 0.41 0 3.3 0.18 0 11.7 1.57 Ave 1.31 6 5.7 0.41 0 2.8 0.14 0 17.0 3.38 +/- 0.16 2 0.5 0.07 0 0.3 0.03 0 4.9 1.86 Min 0.95 3 4.9 0.31 0 2.2 0.10 0 10.0 1.49 Max 1.56 10 6.7 0.57 0 3.3 0.19 1 28.4 6.97 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 5 1 (VAL 84) 2 39 11 4 2 (GLU- 40, MET 98) 3 37 13 4 2 (TYR 87, MET 98) 4 39 13 4 0 5 40 11 4 1 (VAL 84) 6 41 11 4 0 7 38 15 2 1 (GLU- 40) 8 40 11 3 2 (PHE 41, SER 88) 9 36 14 5 1 (SER 88) 10 41 10 4 1 (SER 88) 11 38 10 7 1 (SER 83) 12 38 13 5 0 13 39 12 3 2 (VAL 84, SER 88) 14 42 12 2 0 15 37 15 3 1 (SER 100) 16 37 16 3 0 17 36 14 4 2 (LEU 50, GLU- 85) 18 38 14 4 0 19 41 13 2 0 20 40 12 3 1 (SER 83) all 69% 23% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 23:07:54