14-Jan-2005 14:53:03 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, 677 chemical shifts. - peakcheck: read peaks c13no *** 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. Peak list "c13no.peaks" read, 1784 peaks, 1108 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 37 1.983 1.986 0.324 7 CA ALA 39 53.729 52.873 0.856 6 CB ALA 39 19.566 60.965 41.399 6 HB3 PRO 43 2.027 2.016 0.279 3 HG3 PRO 43 2.023 2.028 0.101 10 HG3 PRO 46 2.045 1.987 0.067 11 CB ALA 55 19.278 40.260 41.687 4 QD PHE 70 7.566 7.573 0.032 6 HB3 HIS 75 1.888 1.885 1.087 8 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 HB3 GLU- 85 1.752 1.902 0.157 7 13 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 37 676 2 1.087 HB3 HIS 75 763 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 1560 3 41.687 CB ALA 55 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 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 2 0.150 HB3 GLU- 85 2334 2 0.150 HB3 GLU- 85 2335 2 0.150 HB3 GLU- 85 2399 3 41.687 CB ALA 55 39 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 677 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "n15no.peaks" read, 1007 peaks, 544 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 1 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 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 HIS 75 1.888 2.963 1.080 2 HN VAL 84 7.736 7.742 0.032 9 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 12 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 56 517 1 1.080 HB3 HIS 75 524 1 -0.035 HB2 ASP- 74 554 1 0.032 HN VAL 84 609 1 1.070 HB3 HIS 75 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 703 1 -0.070 HA2 GLY 47 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 13 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 677 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. Peak list "c13noar.peaks" read, 228 peaks, 116 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 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 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 3 1.658 CE1 HIS 75 43 3 1.658 CE1 HIS 75 44 3 1.658 CE1 HIS 75 45 3 1.658 CE1 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 18 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 677 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. Peak list "./c13no.peaks" read, 1102 peaks, 1102 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1102 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 4 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 ALA 55 19.278 40.260 41.687 4 QD PHE 70 7.566 7.573 0.032 6 HB3 HIS 75 1.888 1.885 1.087 8 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 HB3 GLU- 85 1.752 1.902 0.157 4 13 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 371 of 1102 peaks, 371 of 1102 assignments selected. Calibration function: 3.00E+06 * 1/d**6 316 upper limits added, 2 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 538 of 1102 peaks, 538 of 1102 assignments selected. 538 of 1102 peaks, 538 of 1102 assignments selected. Calibration function: 5.21E+05 * 1/d**4 411 upper limits added, 26 at lower, 80 at upper limit, average 4.46 A. Calibration class: methyl 193 of 1102 peaks, 193 of 1102 assignments selected. Calibration function: 1.74E+05 * 1/d**4 172 upper limits added, 2 at lower, 23 at upper limit, average 5.15 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 899 upper limits, 899 assignments. - bc019267: distance delete 899 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Assignment of peak 904 not found in chemical shift list. Peak list "./n15no.peaks" read, 543 peaks, 543 assignments. - bc019267: peaks set volume=abs(volume) Volume of 543 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 1 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 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 HIS 75 1.888 2.963 1.080 2 HN VAL 84 7.736 7.742 0.032 8 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 12 shifts with spread larger than tolerance. - bc019267: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 398 of 543 peaks, 398 of 543 assignments selected. Calibration function: 6.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.51 A. Calibration class: side-chain 101 of 543 peaks, 101 of 543 assignments selected. 101 of 543 peaks, 101 of 543 assignments selected. Calibration function: 1.04E+06 * 1/d**4 96 upper limits added, 1 at lower, 24 at upper limit, average 5.05 A. Calibration class: methyl 44 of 543 peaks, 44 of 543 assignments selected. Calibration function: 3.47E+05 * 1/d**4 44 upper limits added, 0 at lower, 9 at upper limit, average 5.61 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 466 upper limits, 466 assignments. - bc019267: distance delete 466 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HA2 GLY 47 4.196 4.126 0.070 1 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 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 HIS 75 1.888 2.963 1.080 2 HN VAL 84 7.736 7.742 0.032 8 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 12 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated *** WARNING: Assignment of peak 13 not found in chemical shift list. *** WARNING: Assignment of peak 13 not found in chemical shift list. Peak list "./c13noar.peaks" read, 116 peaks, 116 assignments. - bc019267: peaks set volume=abs(volume) Volume of 116 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 116 peaks, 0 of 116 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 101 of 116 peaks, 101 of 116 assignments selected. 101 of 116 peaks, 101 of 116 assignments selected. Calibration function: 1.74E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.60 A. Calibration class: methyl 15 of 116 peaks, 15 of 116 assignments selected. Calibration function: 5.79E+04 * 1/d**4 15 upper limits added, 0 at lower, 0 at upper limit, average 6.04 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 100 upper limits, 100 assignments. - bc019267: distance delete 100 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 899 upper limits, 899 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 466 upper limits, 466 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 100 upper limits, 100 assignments. - bc019267: distance modify Number of modified constraints: 741 - 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 4.00 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 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 HG2 ARG+ 52 - QE TYR 59 20.00 Upper HG3 ARG+ 52 - QE TYR 59 20.00 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA1 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 - HN ARG+ 58 7.25 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD2 LEU 45 - HA2 GLY 49 13.25 Upper QD1 LEU 45 - QE TYR 59 14.50 Upper QD2 LEU 45 - QE TYR 59 14.50 Upper QD2 LEU 45 - QD TYR 59 14.50 Upper QD2 LEU 45 - HA1 GLY 49 13.25 Upper QD1 ILE 61 - HD22 ASN 65 13.75 Upper QD1 ILE 61 - HD21 ASN 65 13.75 Upper HE1 HIS 75 - QD1 LEU 79 6.50 Upper HB2 CYS 53 - QD1 LEU 66 10.00 Upper HB3 CYS 53 - QD1 LEU 66 10.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 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 1.00 Upper QD TYR 87 - HN ALA 92 4.25 Upper QD TYR 87 - HN TYR 101 1.50 Upper HG LEU 54 - HN LEU 82 1.00 Upper HG LEU 45 - HN LEU 50 6.75 Upper HB3 CYS 53 - HN ARG+ 58 7.25 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HN ARG+ 52 - QD TYR 59 20.00 Upper HN CYS 53 - QE PHE 60 11.50 Upper HN CYS 53 - HG LEU 66 10.00 Upper HN CYS 53 - QD PHE 60 11.50 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD21 ASN 65 13.75 Upper HG12 ILE 61 - HD22 ASN 65 13.75 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 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 2.00 Upper HB3 CYS 53 - QD PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB2 CYS 53 - QE PHE 60 11.50 Upper HB3 CYS 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 11.75 Upper QE PHE 70 - HE1 HIS 75 2.00 Upper HG LEU 66 - QE PHE 70 11.25 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB3 CYS 53 - HZ PHE 60 11.50 Upper HA PHE 70 - HD2 HIS 75 2.00 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD2 LEU 79 6.50 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 4.25 Upper HD2 HIS 75 - QD2 LEU 79 6.50 Upper HD2 HIS 75 - QD1 LEU 79 6.50 Upper QB ASP- 36 - QB LEU 79 4.00 Upper HB2 ASP- 36 - HB3 LEU 79 4.00 Upper HB3 ASP- 36 - HB3 LEU 79 4.00 Upper QB PRO 37 - QD PRO 43 1.00 Upper QG PRO 37 - QD PRO 43 1.00 Upper HA GLU- 40 - QG LYS+ 80 0.00 Upper QB PHE 41 - HN LEU 50 5.00 Upper QB PHE 41 - QQD LEU 50 5.00 Upper HB2 PHE 41 - QD1 LEU 50 5.00 Upper HB2 PHE 41 - QD2 LEU 50 5.00 Upper HA LEU 45 - QB TYR 59 14.50 Upper QB LEU 45 - QA GLY 49 13.25 Upper HB2 LEU 45 - HA2 GLY 49 13.25 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper QB LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - HN GLY 49 13.25 Upper QQD LEU 45 - QA GLY 49 13.25 Upper QD1 LEU 45 - HA1 GLY 49 13.25 Upper QD1 LEU 45 - HA2 GLY 49 13.25 Upper QQD LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - QE TYR 59 14.50 Upper QB PRO 46 - QB TYR 59 15.00 Upper HB2 PRO 46 - HB2 TYR 59 15.00 Upper HB2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QB TYR 59 15.00 Upper HG2 PRO 46 - HB2 TYR 59 15.00 Upper HG2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QD TYR 59 15.00 Upper QA GLY 49 - QD TYR 59 6.00 Upper QA GLY 49 - QE TYR 59 6.00 Upper HN HIS 51 - QB PHE 60 4.50 Upper QB HIS 51 - QB LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper QB HIS 51 - HG LEU 66 9.00 Upper HE1 HIS 51 - QB SER 63 2.50 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 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 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 HD2 HIS 75 - QQD LEU 79 6.50 Upper HE1 HIS 75 - QQD LEU 79 6.50 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, 741 upper limits, 741 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 220 225 166 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 2.15967. Structure annealed in 14 s, f = 3.38893. Structure annealed in 13 s, f = 5.14623. Structure annealed in 14 s, f = 4.50346. Structure annealed in 14 s, f = 4.49049. Structure annealed in 14 s, f = 2.99761. Structure annealed in 14 s, f = 4.55299. Structure annealed in 14 s, f = 2.01409. Structure annealed in 14 s, f = 11.5008. Structure annealed in 13 s, f = 2.62902. Structure annealed in 13 s, f = 3.37627. Structure annealed in 14 s, f = 3.25684. Structure annealed in 14 s, f = 1.54572. Structure annealed in 14 s, f = 5.12559. Structure annealed in 14 s, f = 2.66677. Structure annealed in 14 s, f = 2.74695. Structure annealed in 15 s, f = 5.54267. Structure annealed in 14 s, f = 6.00849. Structure annealed in 14 s, f = 3.45290. Structure annealed in 14 s, f = 2.84054. Structure annealed in 14 s, f = 3.19572. Structure annealed in 13 s, f = 1.64121. Structure annealed in 14 s, f = 1.91096. Structure annealed in 14 s, f = 5.43677. Structure annealed in 14 s, f = 5.10595. Structure annealed in 12 s, f = 5.41196. Structure annealed in 13 s, f = 6.80258. Structure annealed in 13 s, f = 2.91673. Structure annealed in 13 s, f = 4.76175. Structure annealed in 13 s, f = 7.93539. Structure annealed in 13 s, f = 2.10271. Structure annealed in 14 s, f = 5.30919. Structure annealed in 14 s, f = 43.3764. Structure annealed in 14 s, f = 1.74548. Structure annealed in 14 s, f = 7.17651. Structure annealed in 14 s, f = 1.93356. Structure annealed in 14 s, f = 3.20478. Structure annealed in 14 s, f = 2.49872. Structure annealed in 14 s, f = 2.40003. Structure annealed in 14 s, f = 1.85799. Structure annealed in 14 s, f = 10.3956. Structure annealed in 14 s, f = 6.12830. Structure annealed in 14 s, f = 3.33798. Structure annealed in 14 s, f = 2.71219. Structure annealed in 14 s, f = 5.43689. Structure annealed in 14 s, f = 2.39814. Structure annealed in 14 s, f = 2.17981. Structure annealed in 14 s, f = 2.97817. Structure annealed in 14 s, f = 6.40560. Structure annealed in 15 s, f = 2.39223. Structure annealed in 12 s, f = 4.76295. Structure annealed in 13 s, f = 7.03925. Structure annealed in 13 s, f = 5.66280. Structure annealed in 14 s, f = 1.83634. Structure annealed in 14 s, f = 1.88313. Structure annealed in 14 s, f = 6.68303. Structure annealed in 13 s, f = 2.47280. Structure annealed in 14 s, f = 5.80180. Structure annealed in 14 s, f = 5.41979. Structure annealed in 14 s, f = 1.86869. Structure annealed in 13 s, f = 5.58952. Structure annealed in 14 s, f = 4.83938. Structure annealed in 14 s, f = 5.06400. Structure annealed in 14 s, f = 4.12971. Structure annealed in 14 s, f = 1.80989. Structure annealed in 14 s, f = 1.66304. Structure annealed in 14 s, f = 2.41947. Structure annealed in 14 s, f = 2.71045. Structure annealed in 14 s, f = 2.77068. Structure annealed in 14 s, f = 3.80216. Structure annealed in 14 s, f = 7.31396. Structure annealed in 14 s, f = 3.01973. Structure annealed in 14 s, f = 1.53984. Structure annealed in 14 s, f = 1.88734. Structure annealed in 15 s, f = 4.97788. Structure annealed in 12 s, f = 2.59691. Structure annealed in 14 s, f = 1.98404. Structure annealed in 14 s, f = 2.19727. Structure annealed in 13 s, f = 2.42223. Structure annealed in 13 s, f = 3.18951. Structure annealed in 13 s, f = 5.66581. Structure annealed in 14 s, f = 3.50131. Structure annealed in 13 s, f = 2.14314. Structure annealed in 14 s, f = 4.79452. Structure annealed in 14 s, f = 5.20402. Structure annealed in 14 s, f = 5.84092. Structure annealed in 14 s, f = 6.39531. Structure annealed in 14 s, f = 1.78926. Structure annealed in 14 s, f = 1.87989. Structure annealed in 14 s, f = 2.43183. Structure annealed in 14 s, f = 1.42091. Structure annealed in 14 s, f = 6.91538. Structure annealed in 14 s, f = 4.06101. Structure annealed in 14 s, f = 10.1153. Structure annealed in 14 s, f = 2.27214. Structure annealed in 14 s, f = 1.51177. Structure annealed in 14 s, f = 3.20027. Structure annealed in 14 s, f = 6.98865. Structure annealed in 14 s, f = 2.17818. Structure annealed in 15 s, f = 2.51024. 100 structures finished in 60 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 1.42 6 6.3 0.31 0 3.6 0.17 0 14.6 2.44 2 1.51 5 6.6 0.32 0 3.2 0.17 0 36.2 3.83 3 1.54 8 6.6 0.45 0 3.2 0.16 0 19.0 3.06 4 1.55 11 6.4 0.38 0 3.0 0.12 0 25.8 2.82 5 1.64 10 7.2 0.32 0 3.0 0.17 0 37.6 4.74 6 1.66 9 7.2 0.34 0 3.7 0.19 0 26.1 2.43 7 1.75 7 7.0 0.39 0 3.5 0.16 1 37.9 5.78 8 1.79 7 7.3 0.36 0 3.3 0.20 2 48.9 5.32 9 1.81 9 7.4 0.44 0 3.1 0.19 0 22.9 3.90 10 1.84 6 7.2 0.34 1 3.9 0.33 1 22.2 5.44 11 1.86 9 7.7 0.36 0 4.2 0.15 0 43.5 4.79 12 1.87 6 6.5 0.55 0 3.9 0.16 0 31.3 3.37 13 1.88 8 7.1 0.44 1 4.3 0.31 1 40.0 5.10 14 1.88 8 8.6 0.34 0 4.1 0.13 0 27.3 2.76 15 1.89 11 7.4 0.39 0 3.4 0.14 0 21.0 3.47 16 1.91 5 7.1 0.57 0 2.8 0.13 0 36.9 4.70 17 1.93 9 7.9 0.39 0 3.7 0.20 1 40.5 7.85 18 1.98 11 7.2 0.35 0 4.2 0.20 1 32.4 8.11 19 2.01 8 6.6 0.44 1 3.8 0.27 1 50.1 7.77 20 2.10 11 7.5 0.52 0 3.7 0.20 0 32.8 3.41 Ave 1.79 8 7.1 0.40 0 3.6 0.19 0 32.4 4.55 +/- 0.18 2 0.5 0.07 0 0.4 0.05 1 9.6 1.72 Min 1.42 5 6.3 0.31 0 2.8 0.12 0 14.6 2.43 Max 2.10 11 8.6 0.57 1 4.3 0.33 2 50.1 8.11 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 14 5 0 2 40 13 2 1 (SER 100) 3 37 15 4 0 4 40 11 4 1 (VAL 84) 5 39 12 4 1 (TYR 87) 6 38 14 2 2 (GLU- 40, TYR 87) 7 38 13 5 0 8 38 11 6 1 (PHE 41) 9 39 9 8 0 10 40 12 3 1 (ASP- 44) 11 38 13 3 2 (PHE 41, MET 98) 12 39 10 4 3 (PHE 41, MET 98, SER 100) 13 40 10 5 1 (PHE 41) 14 38 13 4 1 (PHE 41) 15 38 13 4 1 (SER 88) 16 41 13 2 0 17 39 12 4 1 (SER 100) 18 38 14 4 0 19 38 16 1 1 (SER 100) 20 37 14 5 0 all 69% 23% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 14-Jan-2005 14:55:34