11-Jan-2005 21:40:14 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=8.0E+06 dmax=5.5 Calibration class: backbone 401 of 548 peaks, 401 of 548 assignments selected. Calibration function: 8.00E+06 * 1/d**6 329 upper limits added, 0 at lower, 0 at upper limit, average 3.69 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: 1.39E+06 * 1/d**4 98 upper limits added, 0 at lower, 38 at upper limit, average 5.26 A. Calibration class: methyl 44 of 548 peaks, 44 of 548 assignments selected. Calibration function: 4.63E+05 * 1/d**4 44 upper limits added, 0 at lower, 16 at upper limit, average 5.83 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: 720 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA2 GLY 49 14.25 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 14.25 Upper QD2 LEU 45 - HA1 GLY 49 14.25 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 14.25 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 7.25 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 - HN GLY 49 14.25 Upper QB LEU 45 - QA GLY 49 14.25 Upper HB2 LEU 45 - HA2 GLY 49 14.25 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 14.25 Upper QQD LEU 45 - QA GLY 49 14.25 Upper QD1 LEU 45 - HA1 GLY 49 14.25 Upper QD1 LEU 45 - HA2 GLY 49 14.25 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, 720 upper limits, 720 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 208 207 162 143 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 19.8665. Structure annealed in 14 s, f = 0.650893. Structure annealed in 14 s, f = 21.0159. Structure annealed in 13 s, f = 1.87260. Structure annealed in 14 s, f = 1.46493. Structure annealed in 13 s, f = 1.10405. Structure annealed in 14 s, f = 0.538620. Structure annealed in 13 s, f = 1.00851. Structure annealed in 14 s, f = 0.490200. Structure annealed in 13 s, f = 0.477262. Structure annealed in 13 s, f = 2.67709. Structure annealed in 14 s, f = 1.05985. Structure annealed in 14 s, f = 0.671698. Structure annealed in 14 s, f = 6.74276. Structure annealed in 14 s, f = 1.20753. Structure annealed in 14 s, f = 0.786161. Structure annealed in 13 s, f = 2.58733. Structure annealed in 14 s, f = 31.4662. Structure annealed in 13 s, f = 0.702905. Structure annealed in 14 s, f = 0.901427. Structure annealed in 14 s, f = 0.352925. Structure annealed in 14 s, f = 1.05168. Structure annealed in 14 s, f = 0.584131. Structure annealed in 14 s, f = 2.42535. Structure annealed in 14 s, f = 0.489289. Structure annealed in 12 s, f = 1.97130. Structure annealed in 14 s, f = 0.501664. Structure annealed in 13 s, f = 0.880809. Structure annealed in 14 s, f = 0.969878. Structure annealed in 13 s, f = 4.99928. Structure annealed in 14 s, f = 0.653461. Structure annealed in 14 s, f = 1.78307. Structure annealed in 14 s, f = 0.565634. Structure annealed in 14 s, f = 0.724294. Structure annealed in 14 s, f = 0.943050. Structure annealed in 14 s, f = 6.73854. Structure annealed in 14 s, f = 0.644360. Structure annealed in 14 s, f = 0.700853. Structure annealed in 14 s, f = 0.935295. Structure annealed in 14 s, f = 0.768410. Structure annealed in 14 s, f = 0.776350. Structure annealed in 14 s, f = 1.17126. Structure annealed in 14 s, f = 0.994513. Structure annealed in 14 s, f = 0.762875. Structure annealed in 13 s, f = 3.86741. Structure annealed in 14 s, f = 0.752730. Structure annealed in 14 s, f = 1.48746. Structure annealed in 13 s, f = 0.526963. Structure annealed in 13 s, f = 3.58216. Structure annealed in 14 s, f = 5.37858. Structure annealed in 12 s, f = 26.1786. Structure annealed in 13 s, f = 0.729789. Structure annealed in 14 s, f = 1.56683. Structure annealed in 13 s, f = 0.781898. Structure annealed in 13 s, f = 0.697501. Structure annealed in 14 s, f = 0.785477. Structure annealed in 13 s, f = 1.47634. Structure annealed in 14 s, f = 1.12481. Structure annealed in 14 s, f = 0.884569. Structure annealed in 14 s, f = 19.0669. Structure annealed in 13 s, f = 1.47610. Structure annealed in 13 s, f = 1.01887. Structure annealed in 14 s, f = 0.544488. Structure annealed in 13 s, f = 0.926610. Structure annealed in 14 s, f = 1.01806. Structure annealed in 14 s, f = 3.36636. Structure annealed in 14 s, f = 1.14635. Structure annealed in 13 s, f = 1.16989. Structure annealed in 14 s, f = 0.918231. Structure annealed in 14 s, f = 11.4082. Structure annealed in 14 s, f = 1.35039. Structure annealed in 14 s, f = 1.33454. Structure annealed in 14 s, f = 1.63132. Structure annealed in 14 s, f = 2.27586. Structure annealed in 14 s, f = 0.476314. Structure annealed in 13 s, f = 0.722618. Structure annealed in 13 s, f = 0.685947. Structure annealed in 13 s, f = 14.2559. Structure annealed in 14 s, f = 0.938179. Structure annealed in 14 s, f = 1.55145. Structure annealed in 13 s, f = 3.49397. Structure annealed in 13 s, f = 0.658692. Structure annealed in 13 s, f = 0.944932. Structure annealed in 13 s, f = 5.90306. Structure annealed in 13 s, f = 0.886198. Structure annealed in 13 s, f = 1.07362. Structure annealed in 14 s, f = 0.811699. Structure annealed in 14 s, f = 1.79173. Structure annealed in 14 s, f = 1.72707. Structure annealed in 14 s, f = 0.800729. Structure annealed in 14 s, f = 1.06022. Structure annealed in 14 s, f = 0.971543. Structure annealed in 14 s, f = 1.18018. Structure annealed in 14 s, f = 0.899446. Structure annealed in 13 s, f = 0.864185. Structure annealed in 14 s, f = 1.05149. Structure annealed in 14 s, f = 0.850793. Structure annealed in 14 s, f = 0.517329. Structure annealed in 14 s, f = 0.593188. Structure annealed in 14 s, f = 0.676485. 100 structures finished in 58 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 0.35 2 2.0 0.22 0 1.1 0.10 0 5.0 1.26 2 0.48 1 2.8 0.30 0 1.6 0.10 0 23.2 3.60 3 0.48 1 2.5 0.21 0 1.5 0.12 0 7.8 1.33 4 0.49 1 2.7 0.25 0 1.8 0.13 0 7.4 1.18 5 0.49 1 2.8 0.28 0 1.5 0.12 0 9.6 1.24 6 0.50 2 2.8 0.26 0 1.8 0.14 0 5.6 1.22 7 0.52 1 2.9 0.24 0 1.7 0.13 0 7.9 1.47 8 0.53 2 2.6 0.21 0 1.9 0.14 0 12.0 2.19 9 0.54 1 3.5 0.21 0 1.8 0.13 0 11.4 1.22 10 0.54 0 3.0 0.19 0 1.8 0.14 0 16.9 2.73 11 0.57 2 3.1 0.33 0 1.6 0.10 0 14.8 2.16 12 0.58 2 3.3 0.27 0 1.7 0.13 0 14.3 1.57 13 0.59 2 3.4 0.24 0 1.9 0.09 0 12.5 2.17 14 0.64 1 2.8 0.26 0 2.3 0.19 0 10.8 2.38 15 0.65 3 2.9 0.27 0 1.6 0.20 0 8.4 1.22 16 0.65 2 3.2 0.31 0 2.2 0.15 0 11.5 2.02 17 0.66 0 3.9 0.20 0 2.0 0.10 0 9.8 1.83 18 0.67 1 3.4 0.23 1 2.2 0.24 0 13.2 2.07 19 0.68 2 3.6 0.22 0 2.4 0.11 0 9.6 1.22 20 0.69 3 3.4 0.31 0 2.1 0.12 0 12.7 2.58 Ave 0.56 2 3.0 0.25 0 1.8 0.13 0 11.2 1.83 +/- 8.68E-02 1 0.4 0.04 0 0.3 0.04 0 4.0 0.64 Min 0.35 0 2.0 0.19 0 1.1 0.09 0 5.0 1.18 Max 0.69 3 3.9 0.33 1 2.4 0.24 0 23.2 3.60 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 43 10 2 1 (VAL 84) 2 41 10 5 0 3 38 12 2 4 (LEU 50, GLU- 85, TYR 87, ALA 96) 4 40 8 6 2 (ALA 96, SER 100) 5 40 13 3 0 6 41 11 1 3 (PHE 41, SER 83, SER 100) 7 41 8 6 1 (SER 88) 8 39 14 2 1 (LEU 50) 9 40 13 2 1 (LEU 50) 10 43 10 1 2 (GLU- 40, PHE 41) 11 45 8 3 0 12 42 10 4 0 13 42 9 3 2 (LEU 50, VAL 84) 14 43 7 5 1 (MET 98) 15 40 12 3 1 (LEU 50) 16 41 11 3 1 (MET 98) 17 37 15 3 1 (GLU- 85) 18 38 13 3 2 (PHE 41, GLU- 85) 19 41 9 3 3 (LEU 50, VAL 84, GLU- 85) 20 42 12 2 0 all 73% 19% 6% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 21:42:43