18-Jan-2005 15:07:30 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, 680 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 1793 peaks, 1115 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 75 141.656 126.600 140.400 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 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 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 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 10 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 37 711 1 0.062 HB3 ARG+ 78 711 2 0.062 HB3 ARG+ 78 763 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 1457 2 0.062 HB3 ARG+ 78 1514 1 0.032 QD PHE 70 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 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 2331 2 0.150 HB3 GLU- 85 2336 2 0.131 HB2 ARG+ 78 2337 2 0.131 HB2 ARG+ 78 26 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 680 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 999 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 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 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 56 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 535 1 -0.035 QD2 LEU 82 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYS 56 667 1 -0.035 HB3 LEU 82 780 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, 680 chemical shifts. - peakcheck: read peaks c13noar 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 HB2 HIS 75 2.968 2.945 0.042 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 52 1 -0.042 HB2 HIS 75 98 1 -0.072 HG3 PRO 46 2 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 680 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1115 peaks, 1115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1115 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 37 1.983 2.143 0.324 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 QD PHE 70 7.566 7.573 0.032 6 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.250 0.033 2 HB3 GLU- 85 1.752 1.902 0.157 4 10 shifts with spread larger than tolerance. - bc019267: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 383 of 1115 peaks, 383 of 1115 assignments selected. Calibration function: 2.00E+06 * 1/d**6 327 upper limits added, 7 at lower, 0 at upper limit, average 3.31 A. Calibration class: side-chain 537 of 1115 peaks, 537 of 1115 assignments selected. 537 of 1115 peaks, 537 of 1115 assignments selected. Calibration function: 3.47E+05 * 1/d**4 410 upper limits added, 37 at lower, 35 at upper limit, average 4.14 A. Calibration class: methyl 195 of 1115 peaks, 195 of 1115 assignments selected. Calibration function: 1.16E+05 * 1/d**4 174 upper limits added, 6 at lower, 6 at upper limit, average 4.81 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 911 upper limits, 911 assignments. - bc019267: distance delete 911 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated 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 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 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 401 of 543 peaks, 401 of 543 assignments selected. Calibration function: 7.00E+06 * 1/d**6 331 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 97 of 543 peaks, 97 of 543 assignments selected. 97 of 543 peaks, 97 of 543 assignments selected. Calibration function: 1.22E+06 * 1/d**4 92 upper limits added, 0 at lower, 28 at upper limit, average 5.11 A. Calibration class: methyl 45 of 543 peaks, 45 of 543 assignments selected. Calibration function: 4.05E+05 * 1/d**4 45 upper limits added, 0 at lower, 13 at upper limit, average 5.74 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 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 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 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 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 5.55 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, 911 upper limits, 911 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, 100 upper limits, 100 assignments. - bc019267: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA ASP- 36 - HG2 PRO 37 4.14 4.24 6.05 Number of modified constraints: 785 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA2 GLY 49 14.25 Upper HG12 ILE 61 - HD22 ASN 65 14.25 Upper HG13 ILE 61 - HD22 ASN 65 14.25 Upper HG12 ILE 61 - HD21 ASN 65 14.25 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.25 Upper HB2 ARG+ 52 - HB3 TYR 59 20.25 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 20.25 Upper HD3 ARG+ 52 - QE TYR 59 20.25 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 11.00 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 HA1 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QE TYR 59 20.25 Upper HD2 ARG+ 52 - QE TYR 59 20.25 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 CYS 53 - HG LEU 66 11.00 Upper HB3 CYS 53 - HG LEU 66 11.00 Upper HB2 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - HN ARG+ 58 8.25 Upper HB3 CYS 53 - HZ PHE 70 7.00 Upper HB2 CYS 53 - QD PHE 70 7.00 Upper HB3 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 HE1 HIS 75 - QD1 LEU 79 7.00 Upper HB2 CYS 53 - QD1 LEU 66 11.00 Upper HB3 CYS 53 - QD1 LEU 66 11.00 Upper HE1 HIS 75 - QD2 LEU 79 7.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HN SER 72 - HN LYS+ 76 4.50 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HN CYS 53 - HN ARG+ 58 8.25 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS 53 - HN ARG+ 58 8.25 Upper HN ARG+ 52 - QD TYR 59 20.25 Upper HN CYS 53 - QE PHE 60 11.50 Upper HN CYS 53 - HG LEU 66 11.00 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 14.25 Upper QD1 ILE 61 - HD21 ASN 65 14.25 Upper QD1 ILE 61 - HD22 ASN 65 14.25 Upper QE PHE 70 - HE1 HIS 75 3.50 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 69 - HB2 HIS 75 3.50 Upper HE1 HIS 69 - HB3 HIS 75 3.50 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 20.25 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 11.50 Upper QD PHE 60 - HB2 ASN 65 11.50 Upper QD PHE 60 - HB3 LEU 66 12.00 Upper QD PHE 60 - HB2 LEU 66 12.00 Upper QD PHE 60 - HN ASN 65 11.50 Upper HA CYS 53 - QD PHE 70 7.00 Upper QD PHE 70 - HE1 HIS 75 3.50 Upper HG LEU 66 - QD PHE 70 10.75 Upper QE PHE 60 - HN LEU 66 12.00 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 12.00 Upper HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS 53 - HZ PHE 60 11.50 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HB2 ARG+ 52 - QE TYR 59 20.25 Upper HG2 ARG+ 52 - QE TYR 59 20.25 Upper HG3 ARG+ 52 - QE TYR 59 20.25 Upper HB3 CYS 53 - HZ PHE 60 11.50 Upper HA PHE 70 - HD2 HIS 75 3.50 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 2.75 Upper HD2 HIS 75 - QD2 LEU 79 7.00 Upper HD2 HIS 75 - QD1 LEU 79 7.00 Upper QB PRO 37 - QD PRO 43 1.00 Upper QG PRO 37 - QD PRO 43 1.00 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 11.00 Upper QB ARG+ 52 - QB TYR 59 20.25 Upper HB3 ARG+ 52 - HB2 TYR 59 20.25 Upper HB3 ARG+ 52 - HB3 TYR 59 20.25 Upper QB ARG+ 52 - QD TYR 59 20.25 Upper QB ARG+ 52 - QE TYR 59 20.25 Upper QG ARG+ 52 - QE TYR 59 20.25 Upper QD ARG+ 52 - QE TYR 59 20.25 Upper HN CYS 53 - QQD LEU 66 11.00 Upper HA CYS 53 - QQD LEU 66 11.00 Upper QB CYS 53 - HN ALA 57 6.50 Upper QB CYS 53 - HN ARG+ 58 8.25 Upper QB CYS 53 - QE PHE 60 11.50 Upper QB CYS 53 - HZ PHE 60 11.50 Upper QB CYS 53 - HG LEU 66 11.00 Upper QB CYS 53 - QQD LEU 66 11.00 Upper HB2 CYS 53 - QD2 LEU 66 11.00 Upper HB3 CYS 53 - QD2 LEU 66 11.00 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 QB PHE 60 - HN LEU 66 12.00 Upper QB PHE 60 - QQD LEU 66 12.00 Upper QD PHE 60 - QB LEU 66 12.00 Upper QD PHE 60 - QQD LEU 66 12.00 Upper QE PHE 60 - QQD LEU 66 12.00 Upper HN ILE 61 - QB ASN 65 14.25 Upper QG2 ILE 61 - QD2 ASN 65 14.25 Upper QG1 ILE 61 - QD2 ASN 65 14.25 Upper QD1 ILE 61 - QD2 ASN 65 14.25 Upper QB LEU 66 - HZ PHE 70 10.75 Upper QQD LEU 66 - QD PHE 70 10.75 Upper QQD LEU 66 - QE PHE 70 10.75 Upper QQD LEU 66 - HZ PHE 70 10.75 Upper HE1 HIS 69 - QB HIS 75 3.50 Upper HN SER 72 - QE LYS+ 76 4.50 Upper QB SER 72 - HN LYS+ 76 4.50 Upper QG LYS+ 73 - HN LYS+ 77 2.75 Upper QE LYS+ 73 - QG LYS+ 77 2.75 Upper HD2 HIS 75 - QQD LEU 79 7.00 Upper HE1 HIS 75 - QQD LEU 79 7.00 Upper QB GLN 81 - HA GLN 89 1.00 Upper QG GLN 81 - HA GLN 89 1.00 Upper QB TYR 87 - QB GLU- 91 3.50 Upper QB TYR 87 - QB ALA 92 2.75 Upper QD TYR 87 - QB GLU- 91 3.50 Upper QE TYR 87 - QB GLU- 91 3.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 785 upper limits, 785 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 266 226 172 121 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 2.63855. Structure annealed in 13 s, f = 2.93021. Structure annealed in 13 s, f = 2.66310. Structure annealed in 13 s, f = 2.14719. Structure annealed in 13 s, f = 3.32066. Structure annealed in 13 s, f = 1.98287. Structure annealed in 13 s, f = 2.67653. Structure annealed in 13 s, f = 2.40065. Structure annealed in 13 s, f = 2.68976. Structure annealed in 13 s, f = 3.44549. Structure annealed in 13 s, f = 2.47952. Structure annealed in 13 s, f = 1.84148. Structure annealed in 13 s, f = 2.29087. Structure annealed in 13 s, f = 2.05814. Structure annealed in 13 s, f = 1.64419. Structure annealed in 13 s, f = 2.53573. Structure annealed in 13 s, f = 2.03888. Structure annealed in 13 s, f = 1.70569. Structure annealed in 13 s, f = 2.95346. Structure annealed in 13 s, f = 1.88202. Structure annealed in 13 s, f = 3.03845. Structure annealed in 13 s, f = 1.91143. Structure annealed in 13 s, f = 1.99715. Structure annealed in 13 s, f = 2.06653. Structure annealed in 13 s, f = 1.89817. Structure annealed in 13 s, f = 1.86621. Structure annealed in 13 s, f = 2.23063. Structure annealed in 13 s, f = 3.67343. Structure annealed in 13 s, f = 2.59108. Structure annealed in 13 s, f = 2.64038. Structure annealed in 13 s, f = 1.69652. Structure annealed in 13 s, f = 1.78225. Structure annealed in 13 s, f = 3.48231. Structure annealed in 13 s, f = 2.19410. Structure annealed in 13 s, f = 1.94735. Structure annealed in 13 s, f = 36.7306. Structure annealed in 13 s, f = 2.63008. Structure annealed in 13 s, f = 2.61579. Structure annealed in 13 s, f = 1.88387. Structure annealed in 13 s, f = 2.43878. Structure annealed in 13 s, f = 1.92756. Structure annealed in 13 s, f = 2.19818. Structure annealed in 13 s, f = 1.95853. Structure annealed in 13 s, f = 2.95084. Structure annealed in 13 s, f = 2.14280. Structure annealed in 13 s, f = 1.93044. Structure annealed in 13 s, f = 24.3066. Structure annealed in 13 s, f = 3.93461. Structure annealed in 13 s, f = 1.58496. Structure annealed in 14 s, f = 2.53728. Structure annealed in 13 s, f = 2.29613. Structure annealed in 13 s, f = 2.17734. Structure annealed in 13 s, f = 3.05937. Structure annealed in 13 s, f = 4.80345. Structure annealed in 12 s, f = 2.93786. Structure annealed in 13 s, f = 3.33338. Structure annealed in 13 s, f = 1.98388. Structure annealed in 13 s, f = 2.50440. Structure annealed in 13 s, f = 1.86639. Structure annealed in 13 s, f = 4.97752. Structure annealed in 13 s, f = 2.35081. Structure annealed in 13 s, f = 2.77997. Structure annealed in 13 s, f = 1.89995. Structure annealed in 13 s, f = 1.99234. Structure annealed in 13 s, f = 2.88419. Structure annealed in 13 s, f = 1.90260. Structure annealed in 13 s, f = 2.34303. Structure annealed in 13 s, f = 2.39195. Structure annealed in 13 s, f = 3.01410. Structure annealed in 13 s, f = 2.53216. Structure annealed in 13 s, f = 2.80644. Structure annealed in 13 s, f = 1.88931. Structure annealed in 13 s, f = 2.73010. Structure annealed in 13 s, f = 5.43289. Structure annealed in 13 s, f = 2.76189. Structure annealed in 13 s, f = 6.59002. Structure annealed in 13 s, f = 6.19125. Structure annealed in 13 s, f = 39.1214. Structure annealed in 13 s, f = 1.96985. Structure annealed in 13 s, f = 2.28291. Structure annealed in 13 s, f = 2.53526. Structure annealed in 13 s, f = 4.08815. Structure annealed in 13 s, f = 2.43636. Structure annealed in 13 s, f = 3.27752. Structure annealed in 13 s, f = 1.96563. Structure annealed in 13 s, f = 1.87635. Structure annealed in 13 s, f = 1.99302. Structure annealed in 13 s, f = 4.94965. Structure annealed in 13 s, f = 1.95931. Structure annealed in 13 s, f = 2.15316. Structure annealed in 13 s, f = 1.60362. Structure annealed in 13 s, f = 2.77941. Structure annealed in 13 s, f = 2.74732. Structure annealed in 13 s, f = 2.32800. Structure annealed in 13 s, f = 2.36715. Structure annealed in 13 s, f = 1.98694. Structure annealed in 13 s, f = 1.63932. Structure annealed in 13 s, f = 3.19006. Structure annealed in 13 s, f = 2.92637. Structure annealed in 13 s, f = 2.00832. 100 structures finished in 135 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 1.58 7 8.4 0.41 0 1.8 0.14 0 25.0 3.83 2 1.60 8 8.3 0.41 0 2.7 0.20 0 16.2 2.61 3 1.64 7 8.6 0.44 0 2.4 0.10 0 20.9 3.04 4 1.64 8 8.5 0.41 0 2.3 0.12 0 24.7 3.80 5 1.70 7 7.8 0.42 0 2.7 0.13 0 21.9 4.69 6 1.71 6 8.3 0.40 0 3.0 0.16 0 23.9 3.44 7 1.78 7 8.8 0.40 0 2.6 0.12 0 31.6 4.39 8 1.84 10 8.8 0.43 0 2.2 0.13 0 27.5 3.68 9 1.87 10 9.2 0.44 0 2.3 0.11 0 28.2 3.83 10 1.87 8 8.4 0.40 0 2.7 0.16 0 26.4 3.90 11 1.88 11 8.4 0.46 0 2.2 0.15 0 22.3 4.44 12 1.88 9 9.1 0.43 0 2.1 0.13 0 28.7 3.99 13 1.88 11 8.9 0.42 0 2.6 0.15 0 32.3 3.83 14 1.89 11 9.6 0.42 0 2.3 0.11 0 18.4 3.05 15 1.90 12 9.5 0.44 0 2.5 0.12 1 36.3 5.65 16 1.90 8 8.7 0.42 0 3.0 0.17 0 25.9 4.31 17 1.90 9 8.9 0.44 1 2.1 0.26 0 25.5 4.13 18 1.91 9 8.8 0.47 0 2.5 0.14 0 26.2 4.40 19 1.93 7 8.6 0.56 0 2.6 0.13 0 20.0 3.55 20 1.93 8 9.1 0.65 0 2.4 0.12 0 26.9 4.02 Ave 1.81 9 8.7 0.44 0 2.5 0.14 0 25.5 3.93 +/- 0.12 2 0.4 0.06 0 0.3 0.03 0 4.7 0.64 Min 1.58 6 7.8 0.40 0 1.8 0.10 0 16.2 2.61 Max 1.93 12 9.6 0.65 1 3.0 0.26 1 36.3 5.65 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 42 12 1 1 (PHE 41) 2 41 11 3 1 (MET 98) 3 47 6 2 1 (SER 100) 4 40 12 3 1 (GLU- 85) 5 42 13 0 1 (PHE 41) 6 40 11 3 2 (PHE 41, GLU- 85) 7 41 10 5 0 8 40 13 1 2 (PHE 41, GLU- 85) 9 42 10 2 2 (GLU- 85, SER 88) 10 42 9 5 0 11 41 12 2 1 (SER 83) 12 41 11 2 2 (GLU- 85, SER 88) 13 39 12 4 1 (PHE 41) 14 39 10 5 2 (PHE 41, SER 83) 15 39 13 2 2 (PHE 41, GLU- 85) 16 40 13 2 1 (GLU- 85) 17 39 12 3 2 (PHE 41, SER 88) 18 43 12 1 0 19 40 10 4 2 (GLU- 40, GLU- 85) 20 41 13 1 1 (ASP- 42) all 73% 20% 5% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) 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 18-Jan-2005 15:10:22