11-Jan-2005 21:48:06 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, 666 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 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: Inconsistent heavy atom assignment for peak 2349. *** WARNING: Assignment of peak 2350 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2350. *** WARNING: Inconsistent heavy atom assignment for peak 2351. *** WARNING: Inconsistent heavy atom assignment for peak 2367. *** WARNING: Inconsistent heavy atom assignment for peak 2368. Peak list "c13no.peaks" read, 1770 peaks, 1087 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 N GLU- 40 119.420 30.537 88.883 3 HN GLU- 40 8.201 5.111 6.305 6 HB3 GLU- 40 1.994 5.091 6.218 2 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 17 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 2349 1 6.218 HB3 GLU- 40 2349 2 -6.192 HN GLU- 40 2349 3 -88.883 N GLU- 40 2350 2 -6.305 HN GLU- 40 2350 3 -88.883 N GLU- 40 2351 2 -6.192 HN GLU- 40 2351 3 -88.883 N GLU- 40 2367 3 -9.460 CB ARG+ 58 2368 3 -9.460 CB ARG+ 58 49 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 666 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1008 peaks, 548 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, 666 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 223 peaks, 99 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, 666 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: Inconsistent heavy atom assignment for peak 2349. *** WARNING: Assignment of peak 2350 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2350. *** WARNING: Inconsistent heavy atom assignment for peak 2367. *** WARNING: Inconsistent heavy atom assignment for peak 2368. Peak list "./c13no.peaks" read, 1081 peaks, 1081 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1081 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 N GLU- 40 119.420 30.537 88.883 1 HN GLU- 40 8.201 8.214 6.192 4 HB3 GLU- 40 1.994 5.091 6.218 2 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 17 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 360 of 1081 peaks, 360 of 1081 assignments selected. Calibration function: 3.00E+06 * 1/d**6 305 upper limits added, 2 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 532 of 1081 peaks, 532 of 1081 assignments selected. 532 of 1081 peaks, 532 of 1081 assignments selected. Calibration function: 5.21E+05 * 1/d**4 406 upper limits added, 28 at lower, 76 at upper limit, average 4.44 A. Calibration class: methyl 189 of 1081 peaks, 189 of 1081 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, 879 upper limits, 879 assignments. - bc019267: distance delete 879 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, 548 peaks, 548 assignments. - bc019267: peaks set volume=abs(volume) Volume of 548 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 401 of 548 peaks, 401 of 548 assignments selected. Calibration function: 6.00E+06 * 1/d**6 329 upper limits added, 0 at lower, 0 at upper limit, average 3.51 A. Calibration class: side-chain 103 of 548 peaks, 103 of 548 assignments selected. 103 of 548 peaks, 103 of 548 assignments selected. Calibration function: 1.04E+06 * 1/d**4 98 upper limits added, 1 at lower, 24 at upper limit, average 5.03 A. Calibration class: methyl 44 of 548 peaks, 44 of 548 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, 471 upper limits, 471 assignments. - bc019267: distance delete 471 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 5.84 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, 879 upper limits, 879 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 471 upper limits, 471 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: 740 - bc019267: distance check Distance constraint Score Upper HB3 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 HB3 TYR 87 - HB3 TYR 101 11.00 Upper HB2 TYR 87 - HB3 TYR 101 11.00 Upper HG13 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 HB2 TYR 87 - HN VAL 102 8.00 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 HG LEU 66 - QD PHE 70 11.25 Upper HG3 ARG+ 52 - QE TYR 59 20.00 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QE TYR 59 20.00 Upper HD2 ARG+ 52 - QE TYR 59 20.00 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 - HZ PHE 70 7.00 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 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 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 QD1 ILE 61 - HD21 ASN 65 13.75 Upper HE1 HIS 75 - QD1 LEU 79 3.50 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 - HE1 HIS 75 0.00 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 HB2 LEU 45 - HN GLY 49 13.25 Upper QD TYR 87 - HN VAL 102 8.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 11.00 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 HG12 ILE 61 - HD22 ASN 65 13.75 Upper HB3 TYR 87 - HN VAL 102 8.00 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 4.50 Upper HA2 GLY 49 - QD TYR 59 6.00 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 QE PHE 60 - HN LEU 66 11.75 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HB2 HIS 69 4.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper HG LEU 66 - QE PHE 70 11.25 Upper QE PHE 60 - HZ PHE 70 2.50 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HG2 ARG+ 52 - QE TYR 59 20.00 Upper HB3 CYS 53 - HZ PHE 60 11.50 Upper HE1 HIS 75 - QD2 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 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 QE PHE 60 - QB HIS 69 4.50 Upper HZ PHE 60 - QB HIS 69 4.50 Upper HN ILE 61 - QB ASN 65 13.75 Upper QG2 ILE 61 - QD2 ASN 65 13.75 Upper QD1 ILE 61 - QD2 ASN 65 13.75 Upper QB LEU 66 - HZ PHE 70 11.25 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 - HN TYR 101 11.00 Upper QB TYR 87 - HA TYR 101 11.00 Upper QB TYR 87 - QB TYR 101 11.00 Upper HB2 TYR 87 - HB2 TYR 101 11.00 Upper HB3 TYR 87 - HB2 TYR 101 11.00 Upper QB TYR 87 - HN VAL 102 8.00 Upper QD TYR 87 - QB GLU- 91 5.00 Upper QD TYR 87 - QB TYR 101 11.00 Upper QE TYR 87 - QB GLU- 91 5.00 Upper QE TYR 87 - QB TYR 101 11.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 740 upper limits, 740 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 217 218 162 143 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 3.07280. Structure annealed in 14 s, f = 16.5805. Structure annealed in 14 s, f = 2.85588. Structure annealed in 14 s, f = 0.962016. Structure annealed in 14 s, f = 4.26991. Structure annealed in 13 s, f = 1.74863. Structure annealed in 13 s, f = 1.92195. Structure annealed in 13 s, f = 1.31185. Structure annealed in 14 s, f = 2.54032. Structure annealed in 14 s, f = 1.84968. Structure annealed in 14 s, f = 17.6290. Structure annealed in 14 s, f = 5.14134. Structure annealed in 14 s, f = 1.76717. Structure annealed in 14 s, f = 2.01230. Structure annealed in 14 s, f = 1.51375. Structure annealed in 14 s, f = 25.5246. Structure annealed in 14 s, f = 1.32222. Structure annealed in 14 s, f = 0.890511. Structure annealed in 13 s, f = 2.08229. Structure annealed in 14 s, f = 3.19459. Structure annealed in 14 s, f = 3.44156. Structure annealed in 14 s, f = 3.35079. Structure annealed in 14 s, f = 1.96120. Structure annealed in 14 s, f = 1.99570. Structure annealed in 14 s, f = 1.67654. Structure annealed in 12 s, f = 2.63093. Structure annealed in 13 s, f = 1.74480. Structure annealed in 13 s, f = 2.12445. Structure annealed in 14 s, f = 2.43205. Structure annealed in 14 s, f = 3.64394. Structure annealed in 14 s, f = 1.64829. Structure annealed in 14 s, f = 0.941313. Structure annealed in 14 s, f = 1.31716. Structure annealed in 14 s, f = 3.67306. Structure annealed in 14 s, f = 3.97203. Structure annealed in 14 s, f = 1.87189. Structure annealed in 14 s, f = 0.645833. Structure annealed in 14 s, f = 1.67482. Structure annealed in 14 s, f = 1.12029. Structure annealed in 14 s, f = 1.25473. Structure annealed in 14 s, f = 0.933108. Structure annealed in 13 s, f = 1.67534. Structure annealed in 14 s, f = 1.09549. Structure annealed in 14 s, f = 3.14467. Structure annealed in 14 s, f = 1.84989. Structure annealed in 14 s, f = 12.1279. Structure annealed in 14 s, f = 3.11983. Structure annealed in 14 s, f = 1.49379. Structure annealed in 14 s, f = 10.3237. Structure annealed in 14 s, f = 2.82173. Structure annealed in 12 s, f = 1.28062. Structure annealed in 13 s, f = 1.27620. Structure annealed in 14 s, f = 0.980802. Structure annealed in 13 s, f = 3.43635. Structure annealed in 13 s, f = 5.70420. Structure annealed in 14 s, f = 3.09963. Structure annealed in 14 s, f = 2.16698. Structure annealed in 14 s, f = 1.73755. Structure annealed in 14 s, f = 16.5953. Structure annealed in 14 s, f = 1.47186. Structure annealed in 14 s, f = 1.49924. Structure annealed in 14 s, f = 2.12577. Structure annealed in 14 s, f = 1.34791. Structure annealed in 14 s, f = 2.35824. Structure annealed in 14 s, f = 1.85596. Structure annealed in 14 s, f = 1.60817. Structure annealed in 14 s, f = 2.00891. Structure annealed in 14 s, f = 2.19829. Structure annealed in 14 s, f = 1.70318. Structure annealed in 14 s, f = 3.21688. Structure annealed in 14 s, f = 1.72515. Structure annealed in 14 s, f = 41.0639. Structure annealed in 14 s, f = 6.48021. Structure annealed in 14 s, f = 1.75119. Structure annealed in 14 s, f = 1.55597. Structure annealed in 12 s, f = 3.56923. Structure annealed in 13 s, f = 3.01502. Structure annealed in 14 s, f = 27.4519. Structure annealed in 14 s, f = 0.835056. Structure annealed in 14 s, f = 2.32270. Structure annealed in 14 s, f = 2.08088. Structure annealed in 14 s, f = 1.06696. Structure annealed in 14 s, f = 2.61287. Structure annealed in 14 s, f = 2.99358. Structure annealed in 14 s, f = 2.19871. Structure annealed in 14 s, f = 5.02449. Structure annealed in 14 s, f = 2.27978. Structure annealed in 14 s, f = 1.19092. Structure annealed in 14 s, f = 1.10791. Structure annealed in 14 s, f = 1.16679. Structure annealed in 14 s, f = 1.16914. Structure annealed in 14 s, f = 1.74392. Structure annealed in 14 s, f = 1.40844. Structure annealed in 14 s, f = 2.97737. Structure annealed in 14 s, f = 1.33385. Structure annealed in 14 s, f = 1.25675. Structure annealed in 14 s, f = 1.60912. Structure annealed in 14 s, f = 1.25311. Structure annealed in 14 s, f = 0.933345. Structure annealed in 14 s, f = 2.33660. 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 0.65 3 3.7 0.31 0 1.7 0.11 0 19.0 2.80 2 0.84 5 3.7 0.31 0 2.1 0.14 0 24.7 3.39 3 0.89 4 4.4 0.31 0 2.4 0.12 0 15.8 2.82 4 0.93 5 4.5 0.32 0 2.4 0.14 0 22.8 2.72 5 0.93 4 4.9 0.31 0 2.2 0.12 0 26.9 4.18 6 0.94 4 4.9 0.31 0 2.1 0.14 0 15.9 2.86 7 0.96 4 4.8 0.30 0 2.4 0.13 0 24.0 2.89 8 0.98 4 4.6 0.43 0 2.2 0.14 0 14.1 2.80 9 1.07 5 5.4 0.31 0 2.5 0.15 0 22.8 2.99 10 1.10 5 4.6 0.33 1 2.9 0.23 0 20.5 2.87 11 1.11 7 5.0 0.31 0 2.5 0.17 0 16.8 2.83 12 1.12 4 4.7 0.58 0 1.7 0.15 0 18.2 2.71 13 1.17 7 5.5 0.37 0 2.2 0.18 0 24.7 2.80 14 1.17 6 4.8 0.40 0 2.6 0.15 0 27.8 2.83 15 1.19 6 5.1 0.43 0 2.7 0.15 0 22.8 2.80 16 1.25 6 5.7 0.33 0 2.8 0.12 0 32.9 3.57 17 1.25 7 5.3 0.39 0 2.4 0.13 0 26.9 3.24 18 1.26 8 6.5 0.31 0 2.7 0.08 0 30.9 3.40 19 1.28 5 6.1 0.30 0 2.8 0.12 0 21.2 3.27 20 1.28 8 5.6 0.43 0 2.5 0.15 0 23.1 2.81 Ave 1.07 5 5.0 0.35 0 2.4 0.14 0 22.6 3.03 +/- 0.17 1 0.7 0.07 0 0.3 0.03 0 4.9 0.36 Min 0.65 3 3.7 0.30 0 1.7 0.08 0 14.1 2.71 Max 1.28 8 6.5 0.58 1 2.9 0.23 0 32.9 4.18 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 41 14 1 0 2 38 11 6 1 (GLU- 85) 3 38 13 5 0 4 38 14 3 1 (GLU- 85) 5 42 12 2 0 6 41 10 5 0 7 39 14 2 1 (GLU- 40) 8 38 14 2 2 (GLU- 40, SER 100) 9 38 12 4 2 (GLU- 40, PHE 41) 10 40 10 4 2 (VAL 84, GLU- 85) 11 39 13 1 3 (GLU- 40, VAL 84, GLU- 85) 12 41 8 6 1 (SER 88) 13 43 9 4 0 14 39 10 6 1 (SER 100) 15 41 8 5 2 (GLU- 40, SER 100) 16 41 10 3 2 (GLU- 85, MET 98) 17 42 8 6 0 18 41 8 5 2 (GLU- 40, TYR 87) 19 39 14 2 1 (SER 100) 20 39 11 5 1 (SER 88) all 71% 20% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 21:50:35