11-Jan-2005 07:54:00 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, 664 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 152. *** WARNING: Assignment of peak 2332 not found in chemical shift list. *** WARNING: Assignment of peak 2333 not found in chemical shift list. *** WARNING: Assignment of peak 2336 not found in chemical shift list. *** WARNING: Assignment of peak 2337 not found in chemical shift list. *** 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. Peak list "c13no.peaks" read, 1781 peaks, 1078 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 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 16 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 47 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 664 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1007 peaks, 545 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, 664 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 225 peaks, 101 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 CE1 HIS 69 141.656 139.998 1.658 5 HE1 HIS 69 8.291 8.349 0.058 6 CE1 HIS 75 139.998 141.656 1.658 6 HE1 HIS 75 8.349 8.291 0.058 8 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2 1 -0.058 HE1 HIS 75 2 2 -0.058 HE1 HIS 75 2 3 1.658 CE1 HIS 75 3 1 0.058 HE1 HIS 69 3 2 0.058 HE1 HIS 69 3 3 -1.658 CE1 HIS 69 42 2 -0.058 HE1 HIS 75 42 3 1.658 CE1 HIS 75 43 2 -0.058 HE1 HIS 75 43 3 1.658 CE1 HIS 75 44 2 -0.058 HE1 HIS 75 44 3 1.658 CE1 HIS 75 45 2 -0.058 HE1 HIS 75 45 3 1.658 CE1 HIS 75 46 2 -0.058 HE1 HIS 75 46 3 1.658 CE1 HIS 75 47 2 0.058 HE1 HIS 69 47 3 -1.658 CE1 HIS 69 48 2 0.058 HE1 HIS 69 48 3 -1.658 CE1 HIS 69 52 2 0.058 HE1 HIS 69 52 3 -1.658 CE1 HIS 69 54 2 0.058 HE1 HIS 69 54 3 -1.658 CE1 HIS 69 98 1 -0.072 HG3 PRO 46 135 1 -0.056 HE1 HIS 75 26 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 664 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. Peak list "./c13no.peaks" read, 1074 peaks, 1074 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1074 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 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 16 shifts with spread larger than tolerance. - bc019267: caliba bb=4.0E+06 dmax=5.5 Calibration class: backbone 360 of 1074 peaks, 360 of 1074 assignments selected. Calibration function: 4.00E+06 * 1/d**6 305 upper limits added, 2 at lower, 1 at upper limit, average 3.71 A. Calibration class: side-chain 523 of 1074 peaks, 523 of 1074 assignments selected. 523 of 1074 peaks, 523 of 1074 assignments selected. Calibration function: 6.94E+05 * 1/d**4 398 upper limits added, 18 at lower, 110 at upper limit, average 4.66 A. Calibration class: methyl 191 of 1074 peaks, 191 of 1074 assignments selected. Calibration function: 2.31E+05 * 1/d**4 168 upper limits added, 0 at lower, 25 at upper limit, average 5.40 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 871 upper limits, 871 assignments. - bc019267: distance delete 871 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, 545 peaks, 545 assignments. - bc019267: peaks set volume=abs(volume) Volume of 545 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=7.0E+06 dmax=5.5 Calibration class: backbone 400 of 545 peaks, 400 of 545 assignments selected. Calibration function: 7.00E+06 * 1/d**6 328 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 101 of 545 peaks, 101 of 545 assignments selected. 101 of 545 peaks, 101 of 545 assignments selected. Calibration function: 1.22E+06 * 1/d**4 96 upper limits added, 0 at lower, 29 at upper limit, average 5.15 A. Calibration class: methyl 44 of 545 peaks, 44 of 545 assignments selected. Calibration function: 4.05E+05 * 1/d**4 44 upper limits added, 0 at lower, 13 at upper limit, average 5.73 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 468 upper limits, 468 assignments. - bc019267: distance delete 468 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, 101 peaks, 101 assignments. - bc019267: peaks set volume=abs(volume) Volume of 101 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 101 peaks, 0 of 101 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 88 of 101 peaks, 88 of 101 assignments selected. 88 of 101 peaks, 88 of 101 assignments selected. Calibration function: 1.74E+05 * 1/d**4 75 upper limits added, 4 at lower, 0 at upper limit, average 5.82 A. Calibration class: methyl 13 of 101 peaks, 13 of 101 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, 88 upper limits, 88 assignments. - bc019267: distance delete 88 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 871 upper limits, 871 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 468 upper limits, 468 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 88 upper limits, 88 assignments. - bc019267: distance modify Number of modified constraints: 705 - 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 HB3 LEU 45 - HA1 GLY 49 13.25 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 TYR 87 - HB3 TYR 101 11.00 Upper HB2 TYR 87 - HB3 TYR 101 11.00 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 HB2 TYR 87 - HN VAL 102 8.00 Upper HB3 ARG+ 52 - QD TYR 59 20.00 Upper HB2 ARG+ 52 - QD 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 11.75 Upper HG2 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 HA2 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 HB3 CYS 53 - QE PHE 60 11.50 Upper HB2 CYS 53 - QD PHE 70 7.00 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 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 HB3 PHE 41 - QD1 LEU 50 5.00 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 1.00 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper QB ALA 55 - HD2 ARG+ 78 1.00 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 HG13 ILE 61 - HD22 ASN 65 13.75 Upper HB3 TYR 87 - HN VAL 102 8.00 Upper QE PHE 70 - HE1 HIS 75 3.00 Upper HZ PHE 60 - HE1 HIS 69 4.50 Upper HA1 GLY 49 - QD TYR 59 6.00 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 3.00 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 11.75 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 11.75 Upper QE PHE 60 - HZ PHE 70 2.50 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 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 HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB3 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 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 HB3 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 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 11.75 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HE1 HIS 69 - QQD LEU 79 0.00 Upper HA PHE 70 - QB HIS 75 3.00 Upper QB PHE 70 - QB HIS 75 3.00 Upper QB SER 72 - HN LYS+ 76 6.50 Upper QG LYS+ 73 - HN LYS+ 77 4.00 Upper QE LYS+ 73 - QG LYS+ 77 4.00 Upper HE1 HIS 75 - QQD LEU 79 3.50 Upper QB GLN 81 - HA GLN 89 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, 705 upper limits, 705 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 191 208 164 142 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.973663. Structure annealed in 14 s, f = 13.7827. Structure annealed in 13 s, f = 5.21046. Structure annealed in 14 s, f = 5.81695. Structure annealed in 14 s, f = 27.2330. Structure annealed in 14 s, f = 18.7600. Structure annealed in 14 s, f = 1.07207. Structure annealed in 14 s, f = 1.67668. Structure annealed in 13 s, f = 4.13135. Structure annealed in 14 s, f = 3.53782. Structure annealed in 13 s, f = 16.3705. Structure annealed in 14 s, f = 3.63957. Structure annealed in 14 s, f = 1.06152. Structure annealed in 13 s, f = 1.23398. Structure annealed in 13 s, f = 5.99125. Structure annealed in 13 s, f = 3.63096. Structure annealed in 14 s, f = 34.5835. Structure annealed in 14 s, f = 0.860388. Structure annealed in 13 s, f = 1.10584. Structure annealed in 13 s, f = 5.50633. Structure annealed in 14 s, f = 0.624254. Structure annealed in 13 s, f = 1.72497. Structure annealed in 13 s, f = 2.32348. Structure annealed in 14 s, f = 0.511083. Structure annealed in 13 s, f = 1.11305. Structure annealed in 13 s, f = 1.01353. Structure annealed in 13 s, f = 4.10028. Structure annealed in 14 s, f = 28.6905. Structure annealed in 14 s, f = 26.6943. Structure annealed in 13 s, f = 1.76731. Structure annealed in 14 s, f = 1.15461. Structure annealed in 13 s, f = 5.64025. Structure annealed in 13 s, f = 1.49560. Structure annealed in 14 s, f = 4.26935. Structure annealed in 14 s, f = 1.08112. Structure annealed in 14 s, f = 2.64764. Structure annealed in 14 s, f = 3.77292. Structure annealed in 14 s, f = 2.99285. Structure annealed in 14 s, f = 0.938265. Structure annealed in 14 s, f = 3.56351. Structure annealed in 13 s, f = 1.74180. Structure annealed in 14 s, f = 4.71438. Structure annealed in 14 s, f = 2.31116. Structure annealed in 13 s, f = 33.8316. Structure annealed in 13 s, f = 3.42788. Structure annealed in 13 s, f = 11.9189. Structure annealed in 14 s, f = 1.08144. Structure annealed in 14 s, f = 0.706718. Structure annealed in 13 s, f = 12.6151. Structure annealed in 13 s, f = 3.94647. Structure annealed in 12 s, f = 1.24457. Structure annealed in 14 s, f = 0.889607. Structure annealed in 13 s, f = 1.14686. Structure annealed in 14 s, f = 0.776518. Structure annealed in 13 s, f = 1.13552. Structure annealed in 13 s, f = 3.90292. Structure annealed in 14 s, f = 0.647560. Structure annealed in 14 s, f = 3.53179. Structure annealed in 13 s, f = 7.78890. Structure annealed in 14 s, f = 0.798864. Structure annealed in 13 s, f = 7.16348. Structure annealed in 13 s, f = 7.19465. Structure annealed in 14 s, f = 1.84543. Structure annealed in 13 s, f = 5.62226. Structure annealed in 14 s, f = 41.7814. Structure annealed in 14 s, f = 1.04169. Structure annealed in 14 s, f = 12.1958. Structure annealed in 14 s, f = 22.4057. Structure annealed in 14 s, f = 0.929564. Structure annealed in 13 s, f = 5.79885. Structure annealed in 14 s, f = 0.964032. Structure annealed in 14 s, f = 5.95144. Structure annealed in 14 s, f = 0.733721. Structure annealed in 14 s, f = 0.865054. Structure annealed in 13 s, f = 17.2851. Structure annealed in 12 s, f = 1.19602. Structure annealed in 13 s, f = 1.87130. Structure annealed in 14 s, f = 1.01432. Structure annealed in 13 s, f = 20.9651. Structure annealed in 13 s, f = 1.61284. Structure annealed in 13 s, f = 1.68300. Structure annealed in 14 s, f = 1.13819. Structure annealed in 14 s, f = 18.4173. Structure annealed in 14 s, f = 1.18085. Structure annealed in 14 s, f = 3.45599. Structure annealed in 14 s, f = 1.38677. Structure annealed in 14 s, f = 0.440052. Structure annealed in 13 s, f = 4.18771. Structure annealed in 13 s, f = 1.93557. Structure annealed in 14 s, f = 0.600111. Structure annealed in 14 s, f = 5.73457. Structure annealed in 13 s, f = 1.04255. Structure annealed in 14 s, f = 1.37896. Structure annealed in 13 s, f = 4.04967. Structure annealed in 14 s, f = 1.17169. Structure annealed in 14 s, f = 1.06017. Structure annealed in 14 s, f = 13.5235. Structure annealed in 14 s, f = 18.4228. Structure annealed in 14 s, f = 0.460705. Structure annealed in 14 s, f = 1.02468. 100 structures finished in 57 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 0.44 1 2.4 0.25 0 1.5 0.11 0 19.0 2.26 2 0.46 3 2.4 0.29 0 1.2 0.09 0 8.9 1.72 3 0.51 1 2.6 0.29 0 1.8 0.13 0 16.1 2.37 4 0.60 2 3.2 0.29 0 1.5 0.12 0 11.2 2.25 5 0.62 3 3.2 0.29 0 2.0 0.12 0 15.6 1.71 6 0.65 4 2.8 0.29 0 2.2 0.14 0 12.1 1.88 7 0.71 3 3.6 0.29 0 1.8 0.10 0 18.0 1.70 8 0.73 6 3.5 0.27 0 1.9 0.11 0 10.7 1.83 9 0.78 3 3.3 0.34 0 2.2 0.12 0 17.4 2.90 10 0.80 3 3.6 0.29 0 2.3 0.14 0 10.1 1.79 11 0.86 4 3.7 0.28 0 2.6 0.12 0 12.9 2.56 12 0.87 5 3.8 0.37 0 2.0 0.11 0 23.3 3.38 13 0.89 3 3.9 0.40 0 2.5 0.14 0 17.3 3.20 14 0.93 6 3.7 0.37 0 2.3 0.15 0 16.5 2.94 15 0.94 3 4.0 0.29 0 2.7 0.13 0 13.0 1.75 16 0.96 7 3.7 0.31 0 2.9 0.16 0 11.0 1.72 17 0.97 4 3.9 0.37 0 2.6 0.16 0 26.8 2.31 18 1.01 6 4.6 0.29 0 2.6 0.14 0 18.4 3.54 19 1.01 6 4.1 0.49 0 2.1 0.12 0 16.0 1.78 20 1.02 6 4.0 0.49 0 1.8 0.15 0 17.5 2.16 Ave 0.79 4 3.5 0.33 0 2.1 0.13 0 15.6 2.29 +/- 0.18 2 0.6 0.07 0 0.4 0.02 0 4.4 0.59 Min 0.44 1 2.4 0.25 0 1.2 0.09 0 8.9 1.70 Max 1.02 7 4.6 0.49 0 2.9 0.16 0 26.8 3.54 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 37 13 5 1 (GLU- 40) 2 42 10 3 1 (SER 100) 3 37 12 4 3 (GLU- 40, TYR 87, SER 100) 4 35 17 4 0 5 41 10 5 0 6 39 14 3 0 7 43 10 2 1 (GLU- 40) 8 41 10 5 0 9 40 11 5 0 10 39 12 4 1 (PHE 41) 11 42 13 1 0 12 41 13 2 0 13 42 9 2 3 (VAL 84, GLU- 85, SER 88) 14 39 16 1 0 15 40 14 1 1 (GLU- 85) 16 40 9 7 0 17 39 11 5 1 (SER 83) 18 40 12 4 0 19 39 14 3 0 20 38 14 3 1 (SER 100) all 71% 22% 6% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 07:56:28