17-Jan-2005 14:49:21 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=7.0E+06 dmax=5.5 Calibration class: backbone 398 of 543 peaks, 398 of 543 assignments selected. Calibration function: 7.00E+06 * 1/d**6 326 upper limits added, 0 at lower, 0 at upper limit, average 3.60 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: 1.22E+06 * 1/d**4 96 upper limits added, 0 at lower, 30 at upper limit, average 5.17 A. Calibration class: methyl 44 of 543 peaks, 44 of 543 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, 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=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 116 peaks, 0 of 116 assignments selected. Calibration function: 1.50E+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: 2.60E+05 * 1/d**4 85 upper limits added, 1 at lower, 1 at upper limit, average 5.98 A. Calibration class: methyl 15 of 116 peaks, 15 of 116 assignments selected. Calibration function: 8.68E+04 * 1/d**4 15 upper limits added, 0 at lower, 0 at upper limit, average 6.44 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: 729 - 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 HB3 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA2 GLY 49 14.25 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 14.25 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 14.25 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 14.25 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 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 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 - 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 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, 729 upper limits, 729 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 216 217 166 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 3.54071. Structure annealed in 14 s, f = 2.52287. Structure annealed in 14 s, f = 1.40125. Structure annealed in 14 s, f = 2.48668. Structure annealed in 14 s, f = 2.42594. Structure annealed in 14 s, f = 5.59205. Structure annealed in 14 s, f = 1.01059. Structure annealed in 14 s, f = 2.20297. Structure annealed in 14 s, f = 1.31849. Structure annealed in 13 s, f = 0.673229. Structure annealed in 14 s, f = 0.857028. Structure annealed in 13 s, f = 2.88897. Structure annealed in 14 s, f = 0.752949. Structure annealed in 14 s, f = 2.45825. Structure annealed in 14 s, f = 0.832982. Structure annealed in 14 s, f = 0.986351. Structure annealed in 14 s, f = 1.05055. Structure annealed in 13 s, f = 2.14811. Structure annealed in 14 s, f = 1.03399. Structure annealed in 14 s, f = 0.760418. Structure annealed in 13 s, f = 1.85602. Structure annealed in 13 s, f = 2.06149. Structure annealed in 14 s, f = 1.32667. Structure annealed in 13 s, f = 0.912785. Structure annealed in 13 s, f = 5.72322. Structure annealed in 13 s, f = 3.78914. Structure annealed in 13 s, f = 1.52914. Structure annealed in 13 s, f = 1.27354. Structure annealed in 13 s, f = 1.14024. Structure annealed in 13 s, f = 1.94303. Structure annealed in 13 s, f = 1.51398. Structure annealed in 14 s, f = 0.846427. Structure annealed in 13 s, f = 4.62439. Structure annealed in 14 s, f = 4.70661. Structure annealed in 14 s, f = 1.24083. Structure annealed in 14 s, f = 1.65662. Structure annealed in 14 s, f = 1.60506. Structure annealed in 14 s, f = 8.00971. Structure annealed in 13 s, f = 4.62757. Structure annealed in 14 s, f = 1.75033. Structure annealed in 14 s, f = 1.42990. Structure annealed in 14 s, f = 1.20559. Structure annealed in 14 s, f = 2.71423. Structure annealed in 13 s, f = 1.52633. Structure annealed in 14 s, f = 0.761411. Structure annealed in 14 s, f = 2.28128. Structure annealed in 13 s, f = 6.28499. Structure annealed in 14 s, f = 1.74679. Structure annealed in 14 s, f = 4.15119. Structure annealed in 14 s, f = 2.04900. Structure annealed in 13 s, f = 8.77015. Structure annealed in 14 s, f = 1.33193. Structure annealed in 13 s, f = 0.754932. Structure annealed in 13 s, f = 0.800900. Structure annealed in 13 s, f = 1.45210. Structure annealed in 14 s, f = 0.899869. Structure annealed in 13 s, f = 2.20579. Structure annealed in 13 s, f = 3.39287. Structure annealed in 14 s, f = 1.41697. Structure annealed in 14 s, f = 1.59068. Structure annealed in 14 s, f = 2.04183. Structure annealed in 13 s, f = 16.5042. Structure annealed in 14 s, f = 1.20479. Structure annealed in 14 s, f = 1.95504. Structure annealed in 14 s, f = 1.17764. Structure annealed in 13 s, f = 1.79582. Structure annealed in 14 s, f = 3.85812. Structure annealed in 13 s, f = 2.25343. Structure annealed in 13 s, f = 4.18445. Structure annealed in 14 s, f = 0.926601. Structure annealed in 14 s, f = 14.7872. Structure annealed in 14 s, f = 0.888031. Structure annealed in 14 s, f = 5.51687. Structure annealed in 15 s, f = 0.995613. Structure annealed in 14 s, f = 1.54904. Structure annealed in 12 s, f = 6.49147. Structure annealed in 13 s, f = 4.34294. Structure annealed in 13 s, f = 0.883068. Structure annealed in 14 s, f = 1.52104. Structure annealed in 13 s, f = 3.05435. Structure annealed in 14 s, f = 2.31740. Structure annealed in 14 s, f = 2.04533. Structure annealed in 14 s, f = 0.497675. Structure annealed in 13 s, f = 5.48367. Structure annealed in 13 s, f = 2.10995. Structure annealed in 14 s, f = 1.21496. Structure annealed in 13 s, f = 2.44116. Structure annealed in 13 s, f = 1.48741. Structure annealed in 14 s, f = 1.40590. Structure annealed in 14 s, f = 2.14588. Structure annealed in 14 s, f = 2.66381. Structure annealed in 14 s, f = 0.934701. Structure annealed in 14 s, f = 3.18786. Structure annealed in 14 s, f = 5.83393. Structure annealed in 14 s, f = 1.18951. Structure annealed in 14 s, f = 1.03966. Structure annealed in 14 s, f = 1.79586. Structure annealed in 14 s, f = 1.18452. Structure annealed in 14 s, f = 2.69999. Structure annealed in 14 s, f = 1.68326. 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 0.50 1 3.1 0.31 0 1.5 0.10 0 17.5 3.30 2 0.67 2 3.7 0.33 0 1.6 0.13 0 22.2 3.43 3 0.75 4 3.9 0.32 0 2.0 0.12 0 13.6 2.26 4 0.75 3 3.8 0.32 0 2.1 0.13 0 23.5 3.67 5 0.76 2 4.3 0.30 0 1.9 0.14 0 22.3 2.73 6 0.76 4 3.8 0.33 0 1.7 0.10 0 24.8 3.42 7 0.80 4 3.8 0.33 0 1.8 0.11 0 27.6 3.73 8 0.83 2 4.9 0.34 0 2.4 0.14 0 17.9 3.50 9 0.85 3 3.7 0.32 0 2.4 0.19 1 28.0 6.94 10 0.86 4 4.6 0.30 0 2.6 0.14 0 19.4 2.79 11 0.88 3 4.2 0.38 0 2.2 0.11 0 24.3 3.24 12 0.89 4 4.7 0.37 0 2.3 0.14 0 18.9 1.58 13 0.90 4 4.1 0.33 0 2.5 0.15 0 19.2 2.21 14 0.91 3 4.8 0.27 0 2.7 0.14 0 18.5 2.39 15 0.93 4 4.3 0.33 0 2.0 0.13 0 28.8 3.91 16 0.93 3 4.1 0.39 0 2.8 0.11 0 12.3 1.68 17 0.99 6 4.8 0.28 0 2.4 0.16 0 20.3 3.19 18 1.00 4 4.4 0.41 0 1.9 0.14 0 16.4 4.69 19 1.01 3 4.5 0.34 0 2.8 0.14 0 18.4 2.75 20 1.03 3 4.7 0.45 0 2.0 0.12 0 32.2 4.09 Ave 0.85 3 4.2 0.34 0 2.2 0.13 0 21.3 3.27 +/- 0.13 1 0.5 0.04 0 0.4 0.02 0 5.0 1.14 Min 0.50 1 3.1 0.27 0 1.5 0.10 0 12.3 1.58 Max 1.03 6 4.9 0.45 0 2.8 0.19 1 32.2 6.94 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 40 11 5 0 2 38 15 1 2 (GLU- 85, SER 100) 3 37 15 3 1 (VAL 84) 4 38 14 2 2 (GLU- 40, GLU- 85) 5 39 10 5 2 (GLU- 40, PHE 41) 6 39 12 4 1 (TYR 87) 7 39 14 1 2 (PHE 41, VAL 84) 8 41 10 5 0 9 37 15 3 1 (SER 100) 10 41 11 4 0 11 39 11 4 2 (PHE 41, SER 100) 12 39 11 5 1 (MET 98) 13 37 14 3 2 (GLU- 40, PHE 41) 14 40 10 5 1 (PHE 41) 15 41 9 4 2 (SER 83, TYR 87) 16 41 10 2 3 (GLU- 40, VAL 84, MET 98) 17 38 11 7 0 18 38 12 6 0 19 40 12 4 0 20 39 14 2 1 (SER 88) all 70% 22% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Jan-2005 14:51:50