13-Jan-2005 15:10:59 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, 1785 peaks, 1102 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 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 11 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 56 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 12 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 Peak list "c13noar.peaks" read, 226 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, 1096 peaks, 1096 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1096 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 7 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 367 of 1096 peaks, 367 of 1096 assignments selected. Calibration function: 3.00E+06 * 1/d**6 313 upper limits added, 2 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 536 of 1096 peaks, 536 of 1096 assignments selected. 536 of 1096 peaks, 536 of 1096 assignments selected. Calibration function: 5.21E+05 * 1/d**4 409 upper limits added, 26 at lower, 78 at upper limit, average 4.45 A. Calibration class: methyl 193 of 1096 peaks, 193 of 1096 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, 894 upper limits, 894 assignments. - bc019267: distance delete 894 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 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 11 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 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 11 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated 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 5.52 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, 894 upper limits, 894 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: 744 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HN GLY 49 13.25 Upper HB2 LEU 45 - HA1 GLY 49 13.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 13.25 Upper HB3 LEU 45 - HA2 GLY 49 13.25 Upper HG12 ILE 61 - HD22 ASN 65 13.75 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 - QD 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 HG LEU 66 - QD PHE 70 11.25 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 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 HA1 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 HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 45 - HA1 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 - HA2 GLY 49 13.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 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 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 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 QD1 ILE 61 - HD21 ASN 65 13.75 Upper QD1 ILE 61 - HD22 ASN 65 13.75 Upper QD PHE 70 - HE1 HIS 75 2.00 Upper QE PHE 70 - HE1 HIS 75 2.00 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 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 HB3 CYS 53 - QD PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 11.75 Upper HB3 CYS 53 - QE PHE 60 11.50 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 1.50 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 HA2 GLY 49 - QE TYR 59 6.00 Upper HB2 ARG+ 52 - QE TYR 59 20.00 Upper HB3 ARG+ 52 - QE TYR 59 20.00 Upper HG2 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 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 QD1 LEU 45 - QE 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, 744 upper limits, 744 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 224 224 166 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 6.14357. Structure annealed in 13 s, f = 5.83327. Structure annealed in 14 s, f = 6.62496. Structure annealed in 14 s, f = 7.61010. Structure annealed in 14 s, f = 4.50434. Structure annealed in 14 s, f = 5.42585. Structure annealed in 13 s, f = 4.96893. Structure annealed in 14 s, f = 9.07678. Structure annealed in 14 s, f = 7.12087. Structure annealed in 14 s, f = 4.58531. Structure annealed in 13 s, f = 14.0222. Structure annealed in 13 s, f = 5.91985. Structure annealed in 14 s, f = 4.10826. Structure annealed in 13 s, f = 4.25410. Structure annealed in 14 s, f = 6.42927. Structure annealed in 13 s, f = 5.92589. Structure annealed in 14 s, f = 5.18079. Structure annealed in 14 s, f = 5.92427. Structure annealed in 14 s, f = 7.32695. Structure annealed in 14 s, f = 3.04882. Structure annealed in 13 s, f = 5.99453. Structure annealed in 13 s, f = 6.18996. Structure annealed in 13 s, f = 5.01187. Structure annealed in 14 s, f = 6.49056. Structure annealed in 13 s, f = 4.62139. Structure annealed in 14 s, f = 5.31974. Structure annealed in 14 s, f = 5.72879. Structure annealed in 13 s, f = 6.45882. Structure annealed in 14 s, f = 4.52779. Structure annealed in 14 s, f = 4.62491. Structure annealed in 13 s, f = 5.62109. Structure annealed in 13 s, f = 7.89220. Structure annealed in 13 s, f = 4.14341. Structure annealed in 13 s, f = 4.80302. Structure annealed in 14 s, f = 5.94406. Structure annealed in 14 s, f = 4.63085. Structure annealed in 14 s, f = 4.48822. Structure annealed in 14 s, f = 6.36382. Structure annealed in 14 s, f = 5.65923. Structure annealed in 14 s, f = 7.01010. Structure annealed in 13 s, f = 4.69247. Structure annealed in 13 s, f = 4.71451. Structure annealed in 13 s, f = 7.17319. Structure annealed in 13 s, f = 5.82542. Structure annealed in 14 s, f = 8.50110. Structure annealed in 14 s, f = 6.27928. Structure annealed in 13 s, f = 5.47297. Structure annealed in 14 s, f = 3.96239. Structure annealed in 14 s, f = 5.24035. Structure annealed in 14 s, f = 7.47601. Structure annealed in 13 s, f = 7.06060. Structure annealed in 13 s, f = 5.39340. Structure annealed in 13 s, f = 4.56045. Structure annealed in 13 s, f = 6.38567. Structure annealed in 14 s, f = 6.16042. Structure annealed in 14 s, f = 3.95685. Structure annealed in 14 s, f = 7.18947. Structure annealed in 14 s, f = 3.91694. Structure annealed in 14 s, f = 6.04039. Structure annealed in 14 s, f = 4.52126. Structure annealed in 13 s, f = 3.66857. Structure annealed in 13 s, f = 6.72210. Structure annealed in 14 s, f = 6.32197. Structure annealed in 13 s, f = 6.30894. Structure annealed in 14 s, f = 5.76570. Structure annealed in 14 s, f = 4.21735. Structure annealed in 14 s, f = 5.02928. Structure annealed in 14 s, f = 7.86846. Structure annealed in 14 s, f = 3.95809. Structure annealed in 14 s, f = 7.81137. Structure annealed in 14 s, f = 49.2421. Structure annealed in 14 s, f = 5.14601. Structure annealed in 14 s, f = 7.42875. Structure annealed in 13 s, f = 6.13492. Structure annealed in 14 s, f = 7.89126. Structure annealed in 14 s, f = 10.9239. Structure annealed in 14 s, f = 5.55924. Structure annealed in 14 s, f = 4.27350. Structure annealed in 14 s, f = 5.96123. Structure annealed in 14 s, f = 6.35494. Structure annealed in 13 s, f = 9.04523. Structure annealed in 13 s, f = 6.62398. Structure annealed in 13 s, f = 6.33109. Structure annealed in 14 s, f = 6.50107. Structure annealed in 13 s, f = 8.24005. Structure annealed in 13 s, f = 7.08766. Structure annealed in 13 s, f = 6.63131. Structure annealed in 14 s, f = 9.29032. Structure annealed in 14 s, f = 6.85368. Structure annealed in 14 s, f = 4.24258. Structure annealed in 13 s, f = 5.57092. Structure annealed in 13 s, f = 6.39624. Structure annealed in 13 s, f = 4.78089. Structure annealed in 13 s, f = 8.34794. Structure annealed in 14 s, f = 5.93284. Structure annealed in 13 s, f = 11.7451. Structure annealed in 14 s, f = 7.50197. Structure annealed in 14 s, f = 3.45032. Structure annealed in 14 s, f = 7.25196. Structure annealed in 14 s, f = 5.57996. 100 structures finished in 139 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 3.05 7 8.6 0.67 1 4.9 0.30 0 36.8 3.39 2 3.45 14 10.3 0.50 0 4.5 0.19 0 45.2 4.79 3 3.67 13 9.7 0.87 0 4.0 0.16 0 53.6 4.86 4 3.92 12 9.9 0.90 1 4.2 0.30 0 29.1 3.74 5 3.96 15 9.6 0.94 1 5.8 0.23 3 51.4 5.69 6 3.96 10 9.0 1.04 3 4.7 0.25 0 46.9 4.50 7 3.96 17 10.5 0.69 1 4.6 0.23 1 50.9 5.58 8 4.11 12 10.6 0.97 1 4.0 0.29 0 36.8 3.30 9 4.14 19 11.4 0.91 0 5.2 0.20 0 44.0 4.72 10 4.22 13 10.3 0.93 1 5.4 0.31 0 34.0 4.64 11 4.24 18 10.6 0.61 0 5.3 0.19 4 64.2 5.38 12 4.25 15 10.3 0.86 2 5.6 0.26 2 57.2 7.72 13 4.27 20 11.9 0.58 0 5.2 0.18 2 52.7 5.43 14 4.49 16 12.2 0.65 2 5.8 0.30 0 41.6 4.39 15 4.50 21 12.5 0.88 0 5.0 0.16 2 44.7 7.28 16 4.52 13 9.6 0.90 5 4.4 0.30 4 69.2 10.80 17 4.53 11 8.9 0.89 6 5.3 0.30 3 71.9 13.38 18 4.56 16 12.1 0.70 1 6.6 0.22 0 52.3 4.80 19 4.59 12 10.6 0.99 2 6.3 0.29 1 31.2 5.27 20 4.62 23 13.0 0.68 0 5.6 0.17 2 49.2 5.37 Ave 4.15 15 10.6 0.81 1 5.1 0.24 1 48.1 5.75 +/- 0.40 4 1.2 0.15 2 0.7 0.05 1 11.4 2.39 Min 3.05 7 8.6 0.50 0 4.0 0.16 0 29.1 3.30 Max 4.62 23 13.0 1.04 6 6.6 0.31 4 71.9 13.38 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 4 1 (PHE 41) 2 36 14 5 1 (GLU- 85) 3 43 9 3 1 (SER 100) 4 41 12 3 0 5 40 11 5 0 6 38 13 3 2 (GLU- 40, GLU- 85) 7 36 14 5 1 (SER 83) 8 45 8 3 0 9 42 8 3 3 (LEU 50, VAL 84, MET 98) 10 39 12 4 1 (GLU- 40) 11 40 11 3 2 (PHE 41, SER 88) 12 40 11 4 1 (PHE 41) 13 41 11 2 2 (SER 83, SER 88) 14 39 13 4 0 15 40 10 3 3 (LEU 50, VAL 84, SER 88) 16 40 10 4 2 (PHE 41, MET 98) 17 41 11 4 0 18 38 14 3 1 (GLU- 85) 19 39 8 9 0 20 38 10 7 1 (GLU- 85) all 71% 20% 7% 2% *** 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 5, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) Rank (5, MPI_COMM_WORLD): Call stack within LAM: Rank (5, MPI_COMM_WORLD): - MPI_Recv() Rank (5, MPI_COMM_WORLD): - MPI_Bcast() Rank (5, MPI_COMM_WORLD): - main() 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 (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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 13-Jan-2005 15:13:56