11-Jan-2005 22:17:47 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, 669 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: 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, 1765 peaks, 1084 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, 669 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1008 peaks, 547 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, 669 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, 669 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, 1076 peaks, 1076 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1076 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 361 of 1076 peaks, 361 of 1076 assignments selected. Calibration function: 3.00E+06 * 1/d**6 306 upper limits added, 2 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 526 of 1076 peaks, 526 of 1076 assignments selected. 526 of 1076 peaks, 526 of 1076 assignments selected. Calibration function: 5.21E+05 * 1/d**4 400 upper limits added, 26 at lower, 75 at upper limit, average 4.44 A. Calibration class: methyl 189 of 1076 peaks, 189 of 1076 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, 874 upper limits, 874 assignments. - bc019267: distance delete 874 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, 547 peaks, 547 assignments. - bc019267: peaks set volume=abs(volume) Volume of 547 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 402 of 547 peaks, 402 of 547 assignments selected. Calibration function: 6.00E+06 * 1/d**6 330 upper limits added, 0 at lower, 0 at upper limit, average 3.51 A. Calibration class: side-chain 101 of 547 peaks, 101 of 547 assignments selected. 101 of 547 peaks, 101 of 547 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 547 peaks, 44 of 547 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, 470 upper limits, 470 assignments. - bc019267: distance delete 470 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, 874 upper limits, 874 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 470 upper limits, 470 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: 727 - 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 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 HB3 ARG+ 52 - QE TYR 59 20.00 Upper HB3 ARG+ 52 - QD TYR 59 20.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB2 ARG+ 52 - QD TYR 59 20.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HD3 ARG+ 52 - QE TYR 59 20.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG3 ARG+ 52 - QE TYR 59 20.00 Upper QE PHE 60 - HB3 HIS 69 4.50 Upper QE PHE 60 - HB2 HIS 69 4.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 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 - QE PHE 60 11.50 Upper HB2 CYS 53 - HN ARG+ 58 7.25 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper HB3 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 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 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 HB2 LEU 45 - HN GLY 49 13.25 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 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 QD1 ILE 61 - HD21 ASN 65 13.75 Upper QD1 ILE 61 - HD22 ASN 65 13.75 Upper QE PHE 70 - HE1 HIS 75 1.00 Upper HZ PHE 60 - HE1 HIS 69 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 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 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 HA1 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 - 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, 727 upper limits, 727 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 214 219 162 132 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.52012. Structure annealed in 14 s, f = 27.6628. Structure annealed in 14 s, f = 1.93498. Structure annealed in 14 s, f = 1.24841. Structure annealed in 13 s, f = 1.51039. Structure annealed in 14 s, f = 0.861409. Structure annealed in 13 s, f = 0.776407. Structure annealed in 13 s, f = 0.945976. Structure annealed in 13 s, f = 1.09336. Structure annealed in 14 s, f = 2.55187. Structure annealed in 14 s, f = 1.79327. Structure annealed in 13 s, f = 6.08357. Structure annealed in 13 s, f = 2.48048. Structure annealed in 14 s, f = 3.75820. Structure annealed in 14 s, f = 2.95885. Structure annealed in 14 s, f = 16.7921. Structure annealed in 14 s, f = 1.24585. Structure annealed in 14 s, f = 1.48361. Structure annealed in 14 s, f = 4.28743. Structure annealed in 13 s, f = 3.45096. Structure annealed in 14 s, f = 1.46735. Structure annealed in 14 s, f = 1.75620. Structure annealed in 14 s, f = 1.96744. Structure annealed in 13 s, f = 4.10115. Structure annealed in 14 s, f = 1.24196. Structure annealed in 13 s, f = 1.77359. Structure annealed in 13 s, f = 2.66077. Structure annealed in 13 s, f = 2.67689. Structure annealed in 13 s, f = 1.62993. Structure annealed in 14 s, f = 13.9404. Structure annealed in 13 s, f = 1.43488. Structure annealed in 13 s, f = 1.78281. Structure annealed in 13 s, f = 1.54259. Structure annealed in 14 s, f = 0.919696. Structure annealed in 14 s, f = 38.7078. Structure annealed in 14 s, f = 0.944374. Structure annealed in 14 s, f = 1.35233. Structure annealed in 14 s, f = 3.20642. Structure annealed in 14 s, f = 1.14415. Structure annealed in 14 s, f = 1.14621. Structure annealed in 14 s, f = 4.21067. Structure annealed in 14 s, f = 1.40820. Structure annealed in 14 s, f = 25.6851. Structure annealed in 13 s, f = 1.25810. Structure annealed in 14 s, f = 1.03914. Structure annealed in 14 s, f = 4.05498. Structure annealed in 14 s, f = 0.807632. Structure annealed in 13 s, f = 2.68998. Structure annealed in 14 s, f = 0.876100. Structure annealed in 14 s, f = 1.14296. Structure annealed in 13 s, f = 22.0953. Structure annealed in 13 s, f = 1.41960. Structure annealed in 13 s, f = 1.16524. Structure annealed in 14 s, f = 2.74563. Structure annealed in 13 s, f = 4.45642. Structure annealed in 13 s, f = 1.62009. Structure annealed in 14 s, f = 2.06983. Structure annealed in 13 s, f = 3.85861. Structure annealed in 13 s, f = 1.84438. Structure annealed in 14 s, f = 1.71491. Structure annealed in 14 s, f = 2.53387. Structure annealed in 14 s, f = 1.47013. Structure annealed in 14 s, f = 6.52613. Structure annealed in 14 s, f = 1.43670. Structure annealed in 13 s, f = 1.85352. Structure annealed in 14 s, f = 1.33167. Structure annealed in 13 s, f = 4.81633. Structure annealed in 14 s, f = 1.45687. Structure annealed in 14 s, f = 1.33002. Structure annealed in 14 s, f = 1.74482. Structure annealed in 13 s, f = 1.64389. Structure annealed in 14 s, f = 1.59363. Structure annealed in 13 s, f = 4.62967. Structure annealed in 14 s, f = 1.55423. Structure annealed in 14 s, f = 6.44910. Structure annealed in 13 s, f = 2.35971. Structure annealed in 13 s, f = 1.50712. Structure annealed in 14 s, f = 27.5719. Structure annealed in 13 s, f = 6.73972. Structure annealed in 14 s, f = 1.19632. Structure annealed in 14 s, f = 1.59258. Structure annealed in 13 s, f = 5.31070. Structure annealed in 13 s, f = 3.91261. Structure annealed in 14 s, f = 1.26258. Structure annealed in 13 s, f = 9.18834. Structure annealed in 14 s, f = 1.71695. Structure annealed in 14 s, f = 1.43475. Structure annealed in 14 s, f = 19.8650. Structure annealed in 14 s, f = 1.49156. Structure annealed in 14 s, f = 2.83805. Structure annealed in 13 s, f = 1.88827. Structure annealed in 14 s, f = 0.986065. Structure annealed in 14 s, f = 20.5893. Structure annealed in 13 s, f = 2.45595. Structure annealed in 13 s, f = 2.17366. Structure annealed in 14 s, f = 1.15925. Structure annealed in 14 s, f = 2.69701. Structure annealed in 14 s, f = 6.33282. Structure annealed in 14 s, f = 1.31048. Structure annealed in 14 s, f = 1.14382. 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 0.78 1 4.5 0.31 0 2.5 0.12 0 23.8 4.05 2 0.81 4 4.7 0.31 0 1.7 0.12 0 11.4 1.91 3 0.86 3 4.3 0.38 0 2.5 0.13 0 12.1 1.86 4 0.88 5 4.8 0.31 0 2.0 0.10 0 16.9 2.14 5 0.92 3 4.4 0.31 0 2.2 0.18 0 9.6 2.56 6 0.94 4 4.4 0.42 0 2.5 0.17 0 18.3 2.46 7 0.95 5 5.1 0.30 0 2.1 0.15 0 19.0 2.19 8 0.99 4 3.9 0.31 1 2.4 0.32 0 9.8 2.38 9 1.04 6 5.2 0.30 0 2.3 0.14 0 18.3 2.56 10 1.09 5 5.0 0.43 0 2.3 0.13 0 17.9 2.64 11 1.14 5 4.7 0.34 0 3.0 0.14 0 15.6 1.95 12 1.14 4 5.8 0.35 0 2.2 0.15 0 25.0 2.48 13 1.14 3 4.2 0.31 0 3.2 0.19 1 23.3 7.04 14 1.15 8 5.3 0.34 0 2.8 0.10 0 11.8 1.52 15 1.16 5 4.6 0.40 0 3.2 0.20 0 23.7 3.65 16 1.17 6 5.0 0.37 1 2.6 0.20 0 7.9 1.75 17 1.20 6 5.5 0.53 0 2.7 0.13 0 19.9 2.45 18 1.24 8 6.0 0.35 0 2.1 0.09 0 29.8 3.71 19 1.25 8 5.8 0.35 0 2.7 0.12 0 20.6 2.91 20 1.25 3 4.9 0.31 1 3.6 0.21 0 25.1 3.56 Ave 1.05 5 4.9 0.35 0 2.5 0.16 0 18.0 2.79 +/- 0.15 2 0.6 0.06 0 0.5 0.05 0 5.9 1.19 Min 0.78 1 3.9 0.30 0 1.7 0.09 0 7.9 1.52 Max 1.25 8 6.0 0.53 1 3.6 0.32 1 29.8 7.04 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 39 14 3 0 2 40 15 1 0 3 41 8 6 1 (VAL 84) 4 37 14 5 0 5 41 9 5 1 (MET 98) 6 38 14 4 0 7 41 8 6 1 (VAL 84) 8 40 10 5 1 (PHE 41) 9 39 10 6 1 (GLU- 40) 10 44 9 2 1 (MET 98) 11 38 13 4 1 (PHE 41) 12 40 8 7 1 (GLU- 85) 13 37 16 3 0 14 39 9 6 2 (GLU- 40, SER 100) 15 40 9 5 2 (GLU- 40, VAL 84) 16 38 13 4 1 (MET 98) 17 40 12 4 0 18 38 14 2 2 (TYR 87, MET 98) 19 36 15 5 0 20 36 15 5 0 all 70% 21% 8% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 22:20:15