11-Jan-2005 09:34:54 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=1.5E+06 dmax=5.5 Calibration class: backbone 0 of 101 peaks, 0 of 101 assignments selected. Calibration function: 1.50E+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: 2.60E+05 * 1/d**4 75 upper limits added, 1 at lower, 1 at upper limit, average 6.21 A. Calibration class: methyl 13 of 101 peaks, 13 of 101 assignments selected. Calibration function: 8.68E+04 * 1/d**4 13 upper limits added, 0 at lower, 0 at upper limit, average 6.66 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 13 s, f = 0.903859. Structure annealed in 13 s, f = 3.10645. Structure annealed in 13 s, f = 2.02794. Structure annealed in 14 s, f = 11.7262. Structure annealed in 13 s, f = 8.73712. Structure annealed in 13 s, f = 4.35023. Structure annealed in 13 s, f = 1.63339. Structure annealed in 13 s, f = 0.441471. Structure annealed in 14 s, f = 25.3796. Structure annealed in 14 s, f = 0.785850. Structure annealed in 14 s, f = 0.978950. Structure annealed in 13 s, f = 1.82456. Structure annealed in 14 s, f = 1.18950. Structure annealed in 14 s, f = 11.3223. Structure annealed in 13 s, f = 1.97750. Structure annealed in 13 s, f = 2.58965. Structure annealed in 14 s, f = 0.536568. Structure annealed in 14 s, f = 1.07112. Structure annealed in 14 s, f = 0.829653. Structure annealed in 14 s, f = 13.5132. Structure annealed in 13 s, f = 2.20673. Structure annealed in 14 s, f = 0.348920. Structure annealed in 14 s, f = 0.406169. Structure annealed in 13 s, f = 0.998000. Structure annealed in 14 s, f = 0.464692. Structure annealed in 13 s, f = 1.06429. Structure annealed in 13 s, f = 13.9318. Structure annealed in 14 s, f = 1.77647. Structure annealed in 14 s, f = 0.927989. Structure annealed in 13 s, f = 3.63393. Structure annealed in 14 s, f = 0.966431. Structure annealed in 13 s, f = 1.70229. Structure annealed in 14 s, f = 0.416612. Structure annealed in 14 s, f = 4.29092. Structure annealed in 14 s, f = 0.720739. Structure annealed in 13 s, f = 2.23842. Structure annealed in 14 s, f = 7.53168. Structure annealed in 14 s, f = 4.70191. Structure annealed in 14 s, f = 0.451987. Structure annealed in 14 s, f = 2.53578. Structure annealed in 14 s, f = 0.896540. Structure annealed in 13 s, f = 3.04475. Structure annealed in 14 s, f = 0.920422. Structure annealed in 14 s, f = 0.868910. Structure annealed in 13 s, f = 4.02517. Structure annealed in 13 s, f = 2.58805. Structure annealed in 14 s, f = 1.78347. Structure annealed in 14 s, f = 1.43954. Structure annealed in 13 s, f = 3.02256. Structure annealed in 14 s, f = 0.898520. Structure annealed in 13 s, f = 1.88592. Structure annealed in 13 s, f = 0.442283. Structure annealed in 13 s, f = 14.1696. Structure annealed in 14 s, f = 1.00805. Structure annealed in 14 s, f = 3.46588. Structure annealed in 14 s, f = 24.0888. Structure annealed in 14 s, f = 0.606496. Structure annealed in 14 s, f = 1.72591. Structure annealed in 13 s, f = 0.625399. Structure annealed in 13 s, f = 2.73646. Structure annealed in 14 s, f = 3.87068. Structure annealed in 13 s, f = 3.75093. Structure annealed in 14 s, f = 1.50767. Structure annealed in 14 s, f = 3.54384. Structure annealed in 13 s, f = 1.61193. Structure annealed in 13 s, f = 1.39923. Structure annealed in 14 s, f = 1.80471. Structure annealed in 13 s, f = 5.13402. Structure annealed in 14 s, f = 2.61211. Structure annealed in 14 s, f = 0.913707. Structure annealed in 13 s, f = 0.957548. Structure annealed in 14 s, f = 1.70381. Structure annealed in 13 s, f = 0.933327. Structure annealed in 13 s, f = 1.69395. Structure annealed in 13 s, f = 1.86671. Structure annealed in 13 s, f = 0.884832. Structure annealed in 14 s, f = 4.26714. Structure annealed in 14 s, f = 8.52969. Structure annealed in 13 s, f = 4.35283. Structure annealed in 13 s, f = 1.64653. Structure annealed in 14 s, f = 1.36572. Structure annealed in 14 s, f = 23.2684. Structure annealed in 13 s, f = 0.904865. Structure annealed in 14 s, f = 0.451150. Structure annealed in 14 s, f = 0.800102. Structure annealed in 13 s, f = 3.95729. Structure annealed in 13 s, f = 0.688952. Structure annealed in 14 s, f = 3.67892. Structure annealed in 14 s, f = 0.233529. Structure annealed in 13 s, f = 0.718003. Structure annealed in 13 s, f = 4.58101. Structure annealed in 13 s, f = 1.98176. Structure annealed in 13 s, f = 15.4901. Structure annealed in 13 s, f = 2.02105. Structure annealed in 13 s, f = 3.65295. Structure annealed in 13 s, f = 1.68959. Structure annealed in 13 s, f = 1.25377. Structure annealed in 14 s, f = 4.67845. Structure annealed in 14 s, f = 6.09476. Structure annealed in 13 s, f = 0.585035. 100 structures finished in 138 s (1 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 0.23 1 1.3 0.25 0 0.8 0.11 0 13.4 2.01 2 0.35 1 2.3 0.24 0 1.1 0.08 0 13.6 1.74 3 0.41 1 2.7 0.27 0 1.1 0.06 0 18.1 1.90 4 0.42 1 2.5 0.32 0 1.4 0.07 0 10.8 2.33 5 0.44 3 2.2 0.27 0 1.4 0.14 0 9.6 1.71 6 0.44 1 2.2 0.27 0 1.4 0.11 0 15.0 2.20 7 0.45 1 3.0 0.28 0 1.1 0.07 0 16.9 2.10 8 0.45 2 2.0 0.37 0 1.0 0.12 0 16.4 2.13 9 0.46 1 2.6 0.27 0 1.4 0.13 0 14.1 1.89 10 0.54 2 2.3 0.27 0 2.0 0.13 0 17.6 2.05 11 0.59 3 2.6 0.26 0 1.8 0.15 0 12.4 2.12 12 0.61 3 2.8 0.26 0 2.0 0.14 0 17.4 1.88 13 0.63 3 2.6 0.31 0 1.8 0.12 0 23.8 2.86 14 0.69 4 3.3 0.27 0 2.2 0.13 0 14.2 1.72 15 0.72 4 2.9 0.48 0 1.1 0.09 0 8.0 2.03 16 0.72 4 2.6 0.47 0 1.4 0.11 0 12.9 1.96 17 0.79 2 4.0 0.34 0 2.5 0.14 0 15.8 3.18 18 0.80 4 4.1 0.32 0 2.0 0.11 0 21.9 2.30 19 0.83 3 3.5 0.34 0 2.1 0.19 0 16.5 4.21 20 0.87 5 3.6 0.48 0 1.5 0.13 0 10.7 2.24 Ave 0.57 2 2.8 0.32 0 1.6 0.12 0 15.0 2.23 +/- 0.17 1 0.7 0.08 0 0.5 0.03 0 3.8 0.57 Min 0.23 1 1.3 0.24 0 0.8 0.06 0 8.0 1.71 Max 0.87 5 4.1 0.48 0 2.5 0.19 0 23.8 4.21 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 41 9 5 1 (PHE 41) 2 38 13 4 1 (GLU- 85) 3 39 14 3 0 4 39 12 4 1 (GLU- 85) 5 42 12 2 0 6 37 14 5 0 7 38 15 2 1 (GLU- 85) 8 43 10 3 0 9 38 11 5 2 (PHE 41, MET 98) 10 38 17 1 0 11 37 15 3 1 (GLU- 85) 12 39 12 5 0 13 39 14 3 0 14 36 15 4 1 (LEU 50) 15 41 10 3 2 (VAL 84, GLU- 85) 16 41 10 5 0 17 38 13 4 1 (VAL 84) 18 43 7 5 1 (SER 88) 19 38 13 4 1 (SER 100) 20 43 10 3 0 all 70% 22% 7% 1% *** ERROR: Cannot open input plot file "rama.grf". *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() Rank (9, MPI_COMM_WORLD): Call stack within LAM: Rank (9, MPI_COMM_WORLD): - MPI_Recv() Rank (9, MPI_COMM_WORLD): - MPI_Bcast() Rank (9, MPI_COMM_WORLD): - main() Rank (10, MPI_COMM_WORLD): Call stack within LAM: Rank (10, MPI_COMM_WORLD): - MPI_Recv() Rank (10, MPI_COMM_WORLD): - MPI_Bcast() Rank (10, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 11-Jan-2005 09:37:50