04-Feb-2005 22:30:47 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 ./cyana-zn.lib Library file "./cyana-zn.lib" read, 53 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, 685 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1805 not found in chemical shift list. *** WARNING: Assignment of peak 1810 not found in chemical shift list. *** WARNING: Assignment of peak 1813 not found in chemical shift list. *** WARNING: Assignment of peak 1814 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2043. Peak list "c13no.peaks" read, 1815 peaks, 1139 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 QE PHE 70 7.566 5.560 7.510 CE1 HIS 75 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 7 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.947 0.816 6 HB3 PRO 37 1.983 1.986 0.324 7 HD3 PRO 37 3.897 3.897 0.037 9 HB3 PRO 43 2.027 2.026 0.288 8 HN ASP- 44 8.306 8.342 0.036 4 HG3 PRO 46 2.045 1.987 0.067 11 QE PHE 70 7.566 7.573 0.032 6 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 QD2 LEU 82 0.931 0.887 0.044 2 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.241 0.033 4 HB3 GLU- 85 1.752 1.902 0.157 5 13 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 398 3 -0.779 CD PRO 37 408 3 -0.816 CD PRO 37 410 3 -0.779 CD 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 0.288 HB3 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 QE PHE 70 1683 1 -0.044 QD2 LEU 82 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1822 1 0.036 HN ASP- 44 2045 1 0.036 HN ASP- 44 2197 2 0.139 HB3 GLU- 85 2263 2 0.033 HB3 LYS+ 77 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 0.062 HB3 ARG+ 78 2337 2 0.062 HB3 ARG+ 78 2346 1 -0.037 HD3 PRO 37 2360 1 0.036 HN ASP- 44 2438 3 -0.816 CD PRO 37 2439 3 -0.779 CD PRO 37 2442 1 0.036 HN ASP- 44 2490 1 -0.039 HB VAL 84 2502 3 -0.810 CD PRO 37 2506 1 0.040 HB3 LYS+ 77 2506 2 0.033 HB3 LYS+ 77 39 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 685 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "n15no.peaks" read, 1002 peaks, 554 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 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 10 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 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 96 203 1 -0.031 HA GLN 89 302 1 -0.036 HB3 LYS+ 73 431 1 -0.074 HB3 LEU 50 471 1 -0.034 HA CYSZ 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 CYSZ 56 667 1 -0.035 HB3 LEU 82 708 1 -0.051 HB3 PRO 46 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 16 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 685 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 234 peaks, 131 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CZ PHE 41 128.424 131.044 2.620 2 HZ PHE 41 5.880 7.294 1.414 2 HB2 PRO 43 2.347 2.319 0.036 2 HG3 PRO 46 2.045 1.973 0.072 1 HB2 CYSZ 56 2.638 2.677 0.039 1 HB3 CYSZ 56 3.245 3.212 0.033 1 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 51 1 -0.033 HB3 CYSZ 56 98 1 -0.072 HG3 PRO 46 129 1 -0.036 HB2 PRO 43 142 2 1.414 HZ PHE 41 142 3 2.620 CZ PHE 41 145 2 1.414 HZ PHE 41 145 3 2.620 CZ PHE 41 269 1 0.039 HB2 CYSZ 56 8 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 685 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1805 not found in chemical shift list. *** WARNING: Assignment of peak 1810 not found in chemical shift list. *** WARNING: Assignment of peak 1813 not found in chemical shift list. *** WARNING: Assignment of peak 1814 not found in chemical shift list. Peak list "./c13no.peaks" read, 1138 peaks, 1138 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1138 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.947 0.816 6 HD3 PRO 37 3.897 3.897 0.037 9 HB3 PRO 43 2.027 2.026 0.288 7 HN ASP- 44 8.306 8.342 0.036 4 HG3 PRO 46 2.045 1.987 0.067 11 QE PHE 70 7.566 7.573 0.032 6 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 QD2 LEU 82 0.931 0.887 0.044 2 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 5 12 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 386 of 1138 peaks, 386 of 1138 assignments selected. Calibration function: 3.00E+06 * 1/d**6 331 upper limits added, 3 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 552 of 1138 peaks, 552 of 1138 assignments selected. 552 of 1138 peaks, 552 of 1138 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 26 at lower, 83 at upper limit, average 4.47 A. Calibration class: methyl 200 of 1138 peaks, 200 of 1138 assignments selected. Calibration function: 1.74E+05 * 1/d**4 181 upper limits added, 1 at lower, 23 at upper limit, average 5.18 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 932 upper limits, 932 assignments. - bc019267: distance delete 932 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "./n15no.peaks" read, 551 peaks, 551 assignments. - bc019267: peaks set volume=abs(volume) Volume of 551 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 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 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 408 of 551 peaks, 408 of 551 assignments selected. Calibration function: 8.00E+06 * 1/d**6 338 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 98 of 551 peaks, 98 of 551 assignments selected. 98 of 551 peaks, 98 of 551 assignments selected. Calibration function: 1.39E+06 * 1/d**4 93 upper limits added, 0 at lower, 36 at upper limit, average 5.26 A. Calibration class: methyl 45 of 551 peaks, 45 of 551 assignments selected. Calibration function: 4.63E+05 * 1/d**4 45 upper limits added, 0 at lower, 16 at upper limit, average 5.84 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 476 upper limits, 476 assignments. - bc019267: distance delete 476 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 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 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 131 peaks, 131 assignments. - bc019267: peaks set volume=abs(volume) Volume of 131 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 131 peaks, 0 of 131 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 115 of 131 peaks, 115 of 131 assignments selected. 115 of 131 peaks, 115 of 131 assignments selected. Calibration function: 1.65E+05 * 1/d**4 97 upper limits added, 6 at lower, 0 at upper limit, average 5.50 A. Calibration class: methyl 16 of 131 peaks, 16 of 131 assignments selected. Calibration function: 5.50E+04 * 1/d**4 16 upper limits added, 0 at lower, 0 at upper limit, average 6.06 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 113 upper limits, 113 assignments. - bc019267: distance delete 113 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 932 upper limits, 932 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 476 upper limits, 476 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 113 upper limits, 113 assignments. - bc019267: read upl zinc.upl append Distance constraint file "zinc.upl" read, 10 upper limits, 10 assignments. - bc019267: read lol zinc.lol append Distance constraint file "zinc.lol" read, 10 upper limits, 10 assignments. - bc019267: distance modify Number of modified constraints: 752 - bc019267: distance check Distance constraint Score 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 HA PHE 70 - HB3 HIS 75 8.00 Upper HA PHE 70 - HB2 HIS 75 8.00 Upper HG12 ILE 61 - HD21 ASN 65 13.50 Upper HG13 ILE 61 - HD21 ASN 65 13.50 Upper HG3 PRO 46 - HB2 TYR 59 15.00 Upper HB2 ARG+ 52 - HB2 TYR 59 20.50 Upper HB2 ARG+ 52 - HB3 TYR 59 20.50 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 20.50 Upper HB2 ARG+ 52 - QE TYR 59 20.50 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HA HIS 51 - HG LEU 66 9.00 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 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 HA2 GLY 49 - QE TYR 59 6.00 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 HD2 HIS 51 - HA ASP- 62 1.50 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 12.00 Upper HB2 CYS- 53 - HN ARG+ 58 7.25 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.25 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper QD2 LEU 45 - HA1 GLY 49 14.25 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 14.25 Upper QD1 ILE 61 - HD22 ASN 65 13.50 Upper HE1 HIS 75 - QD1 LEU 79 8.00 Upper HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 Upper QB ALA 55 - HE1 HIS 75 2.00 Upper HA ARG+ 52 - HN PHE 60 13.50 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HN CYS- 53 - HN ARG+ 58 7.25 Upper HA HIS 75 - HN LEU 79 8.00 Upper HG LEU 45 - HN LEU 50 7.25 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HN ARG+ 52 - QD TYR 59 20.50 Upper HN CYS- 53 - QE PHE 60 12.00 Upper HN CYS- 53 - HG LEU 66 10.00 Upper HN CYS- 53 - QD PHE 60 12.00 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD22 ASN 65 13.50 Upper HG12 ILE 61 - HD22 ASN 65 13.50 Upper QD1 ILE 61 - HD21 ASN 65 13.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 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 HB2 ARG+ 52 - QD TYR 59 20.50 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 12.75 Upper QD PHE 60 - HB2 LEU 66 12.75 Upper QD PHE 60 - HG LEU 66 12.75 Upper QD PHE 60 - HN ASN 65 11.50 Upper HA CYS- 53 - QE PHE 70 7.00 Upper QE PHE 70 - HE1 HIS 75 8.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 12.75 Upper HB3 CYS- 53 - QE PHE 60 12.00 Upper QE PHE 60 - HG LEU 66 12.75 Upper QD PHE 70 - HE1 HIS 75 8.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB2 CYS- 53 - HZ PHE 60 12.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB3 ARG+ 52 - QE TYR 59 20.50 Upper HG2 ARG+ 52 - QE TYR 59 20.50 Upper HG3 ARG+ 52 - QE TYR 59 20.50 Upper HB3 CYS- 53 - HZ PHE 60 12.00 Upper HA PHE 70 - HD2 HIS 75 8.00 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 75 - QD2 LEU 79 8.00 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 2.25 Upper HD2 HIS 75 - QD2 LEU 79 8.00 Upper HD2 HIS 75 - QD1 LEU 79 8.00 Upper QD TYR 87 - QB ALA 92 2.25 Upper ZN CYSZ 56 - NE2 HIS 69 5.00 Upper ZN CYSZ 56 - NE2 HIS 75 2.50 Upper SG CYS- 53 - NE2 HIS 75 0.00 Upper SG CYSZ 56 - NE2 HIS 75 2.50 Upper SG CYSZ 56 - NE2 HIS 69 5.00 Upper SG CYS- 53 - NE2 HIS 69 3.50 Upper NE2 HIS 69 - NE2 HIS 75 4.00 Lower ZN CYSZ 56 - NE2 HIS 69 5.00 Lower ZN CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 Lower SG CYS- 53 - NE2 HIS 69 3.50 Lower NE2 HIS 69 - NE2 HIS 75 4.00 Upper QB PHE 41 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 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 5.00 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 20.50 Upper HB3 ARG+ 52 - HB2 TYR 59 20.50 Upper HB3 ARG+ 52 - HB3 TYR 59 20.50 Upper QB ARG+ 52 - QD TYR 59 20.50 Upper QB ARG+ 52 - QE TYR 59 20.50 Upper QG ARG+ 52 - QE TYR 59 20.50 Upper QD ARG+ 52 - QE TYR 59 20.50 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 9.00 Upper QB CYS- 53 - QE PHE 60 12.00 Upper QB CYS- 53 - HZ PHE 60 12.00 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 - HZ PHE 70 7.00 Upper QB CYSZ 56 - HE1 HIS 69 6.00 Upper QB PHE 60 - HN LEU 66 12.75 Upper QB PHE 60 - QQD LEU 66 12.75 Upper QD PHE 60 - QB LEU 66 12.75 Upper QD PHE 60 - QQD LEU 66 12.75 Upper QE PHE 60 - QQD LEU 66 12.75 Upper HN ILE 61 - QB ASN 65 13.50 Upper QG2 ILE 61 - QD2 ASN 65 13.50 Upper QD1 ILE 61 - QD2 ASN 65 13.50 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 HA PHE 70 - QB HIS 75 8.00 Upper QB PHE 70 - QB HIS 75 8.00 Upper QB PHE 70 - HD2 HIS 75 8.00 Upper HN SER 72 - QE LYS+ 76 2.50 Upper QB SER 72 - HN LYS+ 76 2.50 Upper QG LYS+ 73 - HN LYS+ 77 2.50 Upper QE LYS+ 73 - QG LYS+ 77 2.50 Upper HD2 HIS 75 - QQD LEU 79 8.00 Upper HE1 HIS 75 - QQD LEU 79 8.00 Upper QD TYR 87 - QB GLU- 91 2.50 Upper QE TYR 87 - QB GLU- 91 2.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 743 upper limits, 743 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 47 constraints for 47 angles. - bc019267: distance stat Residue intra short med long Total 224 218 180 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 11 s, f = 3.89781. Structure annealed in 12 s, f = 32.3029. Structure annealed in 12 s, f = 1.54762. Structure annealed in 12 s, f = 1.40102. Structure annealed in 12 s, f = 1.41340. Structure annealed in 13 s, f = 4.24790. Structure annealed in 13 s, f = 2.33750. Structure annealed in 12 s, f = 4.28321. Structure annealed in 12 s, f = 2.66351. Structure annealed in 12 s, f = 2.12943. Structure annealed in 12 s, f = 1.62086. Structure annealed in 12 s, f = 3.47344. Structure annealed in 12 s, f = 1.98773. Structure annealed in 12 s, f = 3.70955. Structure annealed in 12 s, f = 1.13192. Structure annealed in 12 s, f = 1.26513. Structure annealed in 13 s, f = 60.6953. Structure annealed in 12 s, f = 1.62099. Structure annealed in 12 s, f = 1.68609. Structure annealed in 12 s, f = 1.49331. Structure annealed in 13 s, f = 1.95879. Structure annealed in 12 s, f = 28.7116. Structure annealed in 12 s, f = 1.42606. Structure annealed in 13 s, f = 1.84847. Structure annealed in 12 s, f = 1.68399. Structure annealed in 11 s, f = 2.96714. Structure annealed in 12 s, f = 1.52072. Structure annealed in 12 s, f = 3.51701. Structure annealed in 12 s, f = 1.85329. Structure annealed in 12 s, f = 2.50692. Structure annealed in 13 s, f = 2.27618. Structure annealed in 12 s, f = 3.61607. Structure annealed in 12 s, f = 1.26779. Structure annealed in 12 s, f = 2.03403. Structure annealed in 13 s, f = 1.91014. Structure annealed in 13 s, f = 2.10501. Structure annealed in 12 s, f = 4.30529. Structure annealed in 12 s, f = 3.18353. Structure annealed in 12 s, f = 2.81884. Structure annealed in 12 s, f = 1.51851. Structure annealed in 12 s, f = 1.78249. Structure annealed in 12 s, f = 1.52304. Structure annealed in 12 s, f = 11.7731. Structure annealed in 13 s, f = 1.34940. Structure annealed in 12 s, f = 1.51571. Structure annealed in 13 s, f = 1.53205. Structure annealed in 12 s, f = 2.02364. Structure annealed in 12 s, f = 3.17061. Structure annealed in 12 s, f = 5.87998. Structure annealed in 12 s, f = 1.58064. Structure annealed in 11 s, f = 7.04347. Structure annealed in 12 s, f = 4.27755. Structure annealed in 12 s, f = 1.81763. Structure annealed in 12 s, f = 2.49443. Structure annealed in 12 s, f = 1.67042. Structure annealed in 13 s, f = 1.97801. Structure annealed in 12 s, f = 1.39988. Structure annealed in 12 s, f = 1.41654. Structure annealed in 12 s, f = 1.64312. Structure annealed in 13 s, f = 2.27883. Structure annealed in 12 s, f = 1.42107. Structure annealed in 12 s, f = 1.19831. Structure annealed in 12 s, f = 3.88794. Structure annealed in 13 s, f = 1.45399. Structure annealed in 12 s, f = 1.80504. Structure annealed in 12 s, f = 1.78729. Structure annealed in 12 s, f = 1.34069. Structure annealed in 12 s, f = 3.96132. Structure annealed in 12 s, f = 1.70301. Structure annealed in 12 s, f = 1.51142. Structure annealed in 12 s, f = 2.58646. Structure annealed in 12 s, f = 5.23453. Structure annealed in 13 s, f = 4.09139. Structure annealed in 13 s, f = 1.62251. Structure annealed in 13 s, f = 27.5965. Structure annealed in 11 s, f = 1.84060. Structure annealed in 12 s, f = 1.71074. Structure annealed in 12 s, f = 2.25464. Structure annealed in 12 s, f = 3.28486. Structure annealed in 12 s, f = 2.30133. Structure annealed in 12 s, f = 1.50401. Structure annealed in 13 s, f = 1.62436. Structure annealed in 12 s, f = 1.88251. Structure annealed in 12 s, f = 1.48917. Structure annealed in 12 s, f = 2.20464. Structure annealed in 13 s, f = 1.84298. Structure annealed in 12 s, f = 1.66783. Structure annealed in 12 s, f = 1.44362. Structure annealed in 12 s, f = 1.61680. Structure annealed in 12 s, f = 2.41815. Structure annealed in 12 s, f = 17.3173. Structure annealed in 12 s, f = 1.67594. Structure annealed in 12 s, f = 5.90381. Structure annealed in 12 s, f = 1.95181. Structure annealed in 12 s, f = 2.21510. Structure annealed in 12 s, f = 1.71144. Structure annealed in 12 s, f = 2.41374. Structure annealed in 12 s, f = 2.28438. Structure annealed in 12 s, f = 3.32937. Structure annealed in 13 s, f = 1.01232. 100 structures finished in 52 s (0 s/structure). - bc019267: overview structures=20 range=50..78 cor full vdw 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 1.01 0 1.9 0.18 0 0.3 0.09 0 0.8 0.08 0 6.0 1.52 2 1.13 1 2.4 0.22 0 0.3 0.09 0 1.3 0.12 0 7.0 1.69 3 1.20 1 2.7 0.23 0 0.3 0.08 0 1.6 0.12 0 6.4 1.63 4 1.27 2 2.9 0.24 0 0.3 0.09 0 1.4 0.12 0 4.2 1.53 5 1.27 2 2.8 0.24 0 0.3 0.09 0 1.4 0.12 0 9.6 1.44 6 1.34 2 3.2 0.27 0 0.3 0.09 0 1.4 0.12 0 10.0 1.31 7 1.35 2 2.8 0.32 0 0.4 0.09 0 1.4 0.18 0 11.3 3.11 8 1.40 2 3.0 0.24 0 0.3 0.09 1 2.0 0.23 0 3.7 1.25 9 1.40 4 3.6 0.28 0 0.3 0.09 0 1.4 0.11 0 5.0 1.75 10 1.41 3 3.5 0.33 0 0.3 0.09 0 1.4 0.12 0 10.1 3.96 11 1.42 3 3.2 0.25 0 0.3 0.09 0 2.0 0.12 0 3.6 0.98 12 1.42 3 3.6 0.32 0 0.3 0.09 0 1.4 0.09 0 7.8 4.31 13 1.43 5 3.0 0.24 0 0.3 0.09 0 1.6 0.12 0 5.9 2.15 14 1.44 3 3.8 0.32 0 0.3 0.09 0 1.9 0.13 0 3.7 1.73 15 1.45 2 3.7 0.28 0 0.3 0.09 0 1.8 0.11 0 12.0 1.60 16 1.49 4 3.6 0.37 0 0.3 0.09 0 1.5 0.13 0 7.3 4.00 17 1.49 3 3.7 0.23 0 0.3 0.09 0 1.9 0.11 0 15.9 1.80 18 1.50 3 3.6 0.22 0 0.3 0.09 0 2.2 0.17 0 7.0 1.98 19 1.51 1 4.0 0.32 0 0.3 0.09 0 1.9 0.12 0 6.3 3.78 20 1.52 5 3.7 0.26 0 0.4 0.09 0 1.9 0.12 0 5.4 1.78 Ave 1.37 3 3.2 0.27 0 0.3 0.09 0 1.6 0.13 0 7.4 2.16 +/- 0.13 1 0.5 0.05 0 0.0 0.00 0 0.3 0.03 0 3.1 1.01 Min 1.01 0 1.9 0.18 0 0.3 0.08 0 0.8 0.08 0 3.6 0.98 Max 1.52 5 4.0 0.37 0 0.4 0.09 1 2.2 0.23 0 15.9 4.31 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 36 17 3 0 2 35 16 4 1 (GLU- 90) 3 35 17 4 0 4 33 16 5 2 (ARG+ 94, SER 100) 5 37 14 4 1 (TYR 101) 6 35 16 3 2 (MET 98, SER 100) 7 38 17 0 1 (ARG+ 94) 8 38 15 3 0 9 36 16 4 0 10 38 15 2 1 (ARG+ 94) 11 39 13 3 1 (GLU- 90) 12 35 16 2 3 (TYR 87, ARG+ 94, SER 100) 13 36 18 2 0 14 37 15 3 1 (GLU- 90) 15 34 19 3 0 16 33 19 3 1 (GLU- 90) 17 34 18 4 0 18 37 13 5 1 (ARG+ 94) 19 38 9 7 2 (GLU- 90, ARG+ 94) 20 35 18 3 0 all 64% 28% 6% 2% *** ERROR: Graphics file "rama.grf" not found. *** 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 10, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 18, 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 11, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 19, 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 17, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 8, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 16, 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() MPI_Recv: process in local group is dead (rank 13, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 21, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 12, MPI_COMM_WORLD) Rank (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 20, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 14, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 22, MPI_COMM_WORLD) 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() MPI_Recv: process in local group is dead (rank 15, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 23, 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() 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() Rank (11, MPI_COMM_WORLD): Call stack within LAM: Rank (11, MPI_COMM_WORLD): - MPI_Recv() Rank (11, MPI_COMM_WORLD): - MPI_Bcast() Rank (11, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 25, MPI_COMM_WORLD) Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 24, MPI_COMM_WORLD) Rank (13, MPI_COMM_WORLD): Call stack within LAM: Rank (13, MPI_COMM_WORLD): - MPI_Recv() Rank (13, MPI_COMM_WORLD): - MPI_Bcast() Rank (13, MPI_COMM_WORLD): - main() Rank (14, MPI_COMM_WORLD): Call stack within LAM: Rank (14, MPI_COMM_WORLD): - MPI_Recv() Rank (14, MPI_COMM_WORLD): - MPI_Bcast() Rank (14, MPI_COMM_WORLD): - main() Rank (15, MPI_COMM_WORLD): Call stack within LAM: Rank (15, MPI_COMM_WORLD): - MPI_Recv() Rank (15, MPI_COMM_WORLD): - MPI_Bcast() Rank (15, MPI_COMM_WORLD): - main() Rank (16, MPI_COMM_WORLD): Call stack within LAM: Rank (16, MPI_COMM_WORLD): - MPI_Recv() Rank (16, MPI_COMM_WORLD): - MPI_Bcast() Rank (16, MPI_COMM_WORLD): - main() Rank (18, MPI_COMM_WORLD): Call stack within LAM: Rank (18, MPI_COMM_WORLD): - MPI_Recv() Rank (18, MPI_COMM_WORLD): - MPI_Bcast() Rank (18, MPI_COMM_WORLD): - main() Rank (20, MPI_COMM_WORLD): Call stack within LAM: Rank (20, MPI_COMM_WORLD): - MPI_Recv() Rank (20, MPI_COMM_WORLD): - MPI_Bcast() Rank (20, MPI_COMM_WORLD): - main() Rank (17, MPI_COMM_WORLD): Call stack within LAM: Rank (17, MPI_COMM_WORLD): - MPI_Recv() Rank (17, MPI_COMM_WORLD): - MPI_Bcast() Rank (17, MPI_COMM_WORLD): - main() Rank (19, MPI_COMM_WORLD): Call stack within LAM: Rank (19, MPI_COMM_WORLD): - MPI_Recv() Rank (19, MPI_COMM_WORLD): - MPI_Bcast() Rank (19, MPI_COMM_WORLD): - main() Rank (22, MPI_COMM_WORLD): Call stack within LAM: Rank (22, MPI_COMM_WORLD): - MPI_Recv() Rank (22, MPI_COMM_WORLD): - MPI_Bcast() Rank (22, MPI_COMM_WORLD): - main() Rank (23, MPI_COMM_WORLD): Call stack within LAM: Rank (23, MPI_COMM_WORLD): - MPI_Recv() Rank (23, MPI_COMM_WORLD): - MPI_Bcast() Rank (23, MPI_COMM_WORLD): - main() Rank (21, MPI_COMM_WORLD): Call stack within LAM: Rank (21, MPI_COMM_WORLD): - MPI_Recv() Rank (21, MPI_COMM_WORLD): - MPI_Bcast() Rank (21, MPI_COMM_WORLD): - main() Rank (24, MPI_COMM_WORLD): Call stack within LAM: Rank (24, MPI_COMM_WORLD): - MPI_Recv() Rank (24, MPI_COMM_WORLD): - MPI_Bcast() Rank (24, MPI_COMM_WORLD): - main() Rank (25, MPI_COMM_WORLD): Call stack within LAM: Rank (25, MPI_COMM_WORLD): - MPI_Recv() Rank (25, MPI_COMM_WORLD): - MPI_Bcast() Rank (25, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 04-Feb-2005 22:33:14