03-Feb-2005 10:35:06 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, 681 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. Peak list "c13no.peaks" read, 1807 peaks, 1132 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 50.962 0.816 5 HB3 PRO 37 1.983 1.986 0.324 7 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 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 5 11 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 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 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 33 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 681 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "n15no.peaks" read, 999 peaks, 548 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 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 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+ 73 431 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 15 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 681 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 235 not found in chemical shift list. Peak list "c13noar.peaks" read, 231 peaks, 115 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 3 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 46 269 1 0.039 HB2 CYSZ 56 3 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 681 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, 1132 peaks, 1132 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1132 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 5 HB3 PRO 37 1.983 1.986 0.324 6 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 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 5 11 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 382 of 1132 peaks, 382 of 1132 assignments selected. Calibration function: 3.00E+06 * 1/d**6 327 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 554 of 1132 peaks, 554 of 1132 assignments selected. 554 of 1132 peaks, 554 of 1132 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 27 at lower, 81 at upper limit, average 4.44 A. Calibration class: methyl 196 of 1132 peaks, 196 of 1132 assignments selected. Calibration function: 1.74E+05 * 1/d**4 175 upper limits added, 2 at lower, 22 at upper limit, average 5.12 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 922 upper limits, 922 assignments. - bc019267: distance delete 922 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "./n15no.peaks" read, 548 peaks, 548 assignments. - bc019267: peaks set volume=abs(volume) Volume of 548 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 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 407 of 548 peaks, 407 of 548 assignments selected. Calibration function: 8.00E+06 * 1/d**6 337 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 96 of 548 peaks, 96 of 548 assignments selected. 96 of 548 peaks, 96 of 548 assignments selected. Calibration function: 1.39E+06 * 1/d**4 91 upper limits added, 0 at lower, 33 at upper limit, average 5.20 A. Calibration class: methyl 45 of 548 peaks, 45 of 548 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, 473 upper limits, 473 assignments. - bc019267: distance delete 473 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 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated *** WARNING: Assignment of peak 235 not found in chemical shift list. Peak list "./c13noar.peaks" read, 114 peaks, 114 assignments. - bc019267: peaks set volume=abs(volume) Volume of 114 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 114 peaks, 0 of 114 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 100 of 114 peaks, 100 of 114 assignments selected. 100 of 114 peaks, 100 of 114 assignments selected. Calibration function: 1.65E+05 * 1/d**4 84 upper limits added, 4 at lower, 0 at upper limit, average 5.48 A. Calibration class: methyl 14 of 114 peaks, 14 of 114 assignments selected. Calibration function: 5.50E+04 * 1/d**4 14 upper limits added, 0 at lower, 0 at upper limit, average 5.86 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 98 upper limits, 98 assignments. - bc019267: distance delete 98 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 922 upper limits, 922 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 473 upper limits, 473 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 98 upper limits, 98 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: 742 - 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 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 - HD22 ASN 65 13.50 Upper HG13 ILE 61 - HD22 ASN 65 13.50 Upper HG12 ILE 61 - HD21 ASN 65 13.50 Upper HG13 ILE 61 - HD21 ASN 65 13.50 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 20.50 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 - QE TYR 59 20.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG2 ARG+ 52 - QE TYR 59 20.50 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 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 HA1 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 - QE PHE 60 12.00 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 5.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper QD2 LEU 45 - HA1 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 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 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 HB3 CYS- 53 - HN ARG+ 58 7.25 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HN ARG+ 52 - QD TYR 59 20.50 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 QD1 ILE 61 - HD21 ASN 65 13.50 Upper QD1 ILE 61 - HD22 ASN 65 13.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 20.50 Upper HB3 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 9.75 Upper QE PHE 60 - HN LEU 66 12.75 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 9.75 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - HZ PHE 60 12.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 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 HE1 HIS 75 - QD1 LEU 79 8.00 Upper QD1 LEU 45 - QD 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 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 0.00 Upper QB PHE 41 - HN LEU 50 5.00 Upper QB PHE 41 - QQD LEU 50 5.00 Upper HB2 PHE 41 - QD1 LEU 50 5.00 Upper HB2 PHE 41 - QD2 LEU 50 5.00 Upper HA LEU 45 - QB TYR 59 14.50 Upper QB LEU 45 - HN GLY 49 14.25 Upper QB LEU 45 - QA GLY 49 14.25 Upper HB2 LEU 45 - HA2 GLY 49 14.25 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper QB LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - HN GLY 49 14.25 Upper QQD LEU 45 - QA GLY 49 14.25 Upper QD1 LEU 45 - HA1 GLY 49 14.25 Upper QD1 LEU 45 - HA2 GLY 49 14.25 Upper QQD LEU 45 - QD TYR 59 14.50 Upper QQD LEU 45 - QE TYR 59 14.50 Upper QB PRO 46 - QB TYR 59 15.00 Upper HB2 PRO 46 - HB2 TYR 59 15.00 Upper HB2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QB TYR 59 15.00 Upper HG2 PRO 46 - HB2 TYR 59 15.00 Upper HG2 PRO 46 - HB3 TYR 59 15.00 Upper QG PRO 46 - QD TYR 59 15.00 Upper QA GLY 49 - QD TYR 59 6.00 Upper QA GLY 49 - QE TYR 59 6.00 Upper HN HIS 51 - QB PHE 60 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 9.75 Upper QQD LEU 66 - QE PHE 70 9.75 Upper QQD LEU 66 - HZ PHE 70 9.75 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 3.00 Upper QE LYS+ 73 - QG LYS+ 77 3.00 Upper HD2 HIS 75 - QQD LEU 79 8.00 Upper HE1 HIS 75 - QQD LEU 79 8.00 Upper QB GLN 81 - HA GLN 89 1.00 Upper QG GLN 81 - HA GLN 89 1.00 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, 733 upper limits, 733 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 219 214 172 137 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.67478. Structure annealed in 12 s, f = 4.49055. Structure annealed in 13 s, f = 1.77904. Structure annealed in 13 s, f = 1.84193. Structure annealed in 13 s, f = 2.30958. Structure annealed in 13 s, f = 1.93598. Structure annealed in 13 s, f = 5.00557. Structure annealed in 13 s, f = 1.96643. Structure annealed in 13 s, f = 2.04141. Structure annealed in 13 s, f = 2.70646. Structure annealed in 12 s, f = 6.02526. Structure annealed in 13 s, f = 1.70412. Structure annealed in 12 s, f = 3.12022. Structure annealed in 13 s, f = 1.83660. Structure annealed in 13 s, f = 1.40167. Structure annealed in 13 s, f = 1.94975. Structure annealed in 12 s, f = 1.80427. Structure annealed in 13 s, f = 6.18895. Structure annealed in 13 s, f = 2.48099. Structure annealed in 13 s, f = 2.04359. Structure annealed in 12 s, f = 1.53235. Structure annealed in 13 s, f = 1.93128. Structure annealed in 12 s, f = 1.59663. Structure annealed in 13 s, f = 2.56739. Structure annealed in 13 s, f = 6.30798. Structure annealed in 13 s, f = 3.76002. Structure annealed in 13 s, f = 3.72827. Structure annealed in 13 s, f = 1.51886. Structure annealed in 13 s, f = 2.07248. Structure annealed in 13 s, f = 1.54689. Structure annealed in 13 s, f = 1.28348. Structure annealed in 13 s, f = 1.41513. Structure annealed in 13 s, f = 2.52430. Structure annealed in 13 s, f = 5.65731. Structure annealed in 13 s, f = 1.47837. Structure annealed in 13 s, f = 11.6568. Structure annealed in 13 s, f = 1.29925. Structure annealed in 13 s, f = 1.87403. Structure annealed in 13 s, f = 1.53633. Structure annealed in 13 s, f = 5.53106. Structure annealed in 13 s, f = 1.72342. Structure annealed in 13 s, f = 2.17668. Structure annealed in 13 s, f = 1.49302. Structure annealed in 12 s, f = 2.32250. Structure annealed in 13 s, f = 9.43302. Structure annealed in 13 s, f = 3.24343. Structure annealed in 13 s, f = 8.36978. Structure annealed in 13 s, f = 6.03028. Structure annealed in 13 s, f = 2.72387. Structure annealed in 13 s, f = 2.99141. Structure annealed in 13 s, f = 21.7690. Structure annealed in 13 s, f = 1.89250. Structure annealed in 13 s, f = 1.87725. Structure annealed in 13 s, f = 18.0780. Structure annealed in 12 s, f = 1.23060. Structure annealed in 13 s, f = 4.24327. Structure annealed in 13 s, f = 1.18397. Structure annealed in 13 s, f = 2.47845. Structure annealed in 13 s, f = 2.12190. Structure annealed in 13 s, f = 4.09063. Structure annealed in 13 s, f = 1.91374. Structure annealed in 13 s, f = 1.78938. Structure annealed in 13 s, f = 2.45736. Structure annealed in 13 s, f = 2.22446. Structure annealed in 13 s, f = 22.5307. Structure annealed in 13 s, f = 1.79476. Structure annealed in 13 s, f = 1.89016. Structure annealed in 13 s, f = 4.63041. Structure annealed in 13 s, f = 2.77420. Structure annealed in 13 s, f = 5.25071. Structure annealed in 13 s, f = 1.95653. Structure annealed in 13 s, f = 1.45358. Structure annealed in 13 s, f = 2.08644. Structure annealed in 13 s, f = 33.8207. Structure annealed in 12 s, f = 1.39284. Structure annealed in 13 s, f = 2.49469. Structure annealed in 13 s, f = 2.19912. Structure annealed in 13 s, f = 1.35244. Structure annealed in 13 s, f = 3.32350. Structure annealed in 13 s, f = 2.17808. Structure annealed in 12 s, f = 1.91245. Structure annealed in 13 s, f = 2.07387. Structure annealed in 13 s, f = 2.20525. Structure annealed in 13 s, f = 2.13044. Structure annealed in 13 s, f = 1.80640. Structure annealed in 12 s, f = 1.45805. Structure annealed in 13 s, f = 1.54875. Structure annealed in 13 s, f = 3.07169. Structure annealed in 13 s, f = 2.58697. Structure annealed in 13 s, f = 4.51603. Structure annealed in 12 s, f = 3.46014. Structure annealed in 13 s, f = 5.21437. Structure annealed in 12 s, f = 1.52846. Structure annealed in 12 s, f = 1.86611. Structure annealed in 13 s, f = 1.84420. Structure annealed in 12 s, f = 4.60636. Structure annealed in 13 s, f = 2.20382. Structure annealed in 13 s, f = 5.98573. Structure annealed in 13 s, f = 1.81159. Structure annealed in 13 s, f = 1.90486. 100 structures finished in 129 s (1 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 1.18 2 2.2 0.24 0 0.3 0.09 0 1.1 0.11 0 3.0 0.80 2 1.23 3 2.9 0.24 0 0.3 0.09 0 1.3 0.09 0 3.7 1.66 3 1.28 2 3.1 0.26 0 0.3 0.09 0 1.5 0.09 0 8.0 1.45 4 1.30 1 2.4 0.40 0 0.3 0.09 0 1.5 0.13 0 2.3 0.80 5 1.35 3 2.8 0.34 0 0.3 0.09 0 1.3 0.14 0 1.6 0.54 6 1.39 4 2.9 0.31 0 0.3 0.09 0 1.7 0.10 0 5.4 1.74 7 1.40 2 3.3 0.33 0 0.3 0.09 0 1.3 0.14 0 9.0 2.10 8 1.42 2 3.0 0.25 0 0.3 0.08 0 2.2 0.10 0 6.6 1.33 9 1.45 4 3.3 0.25 0 0.3 0.08 0 2.0 0.13 0 7.8 1.43 10 1.46 2 3.5 0.35 0 0.3 0.09 0 1.4 0.13 0 6.8 1.83 11 1.48 4 3.9 0.30 0 0.3 0.09 0 1.6 0.11 0 5.8 1.87 12 1.49 3 3.0 0.38 0 0.3 0.09 0 2.0 0.12 0 5.6 0.97 13 1.52 5 3.0 0.38 0 0.3 0.09 0 1.7 0.12 0 4.9 1.92 14 1.53 3 3.2 0.24 0 0.3 0.09 1 2.3 0.23 0 7.8 1.17 15 1.53 5 3.6 0.36 0 0.3 0.09 0 1.4 0.12 0 1.7 0.90 16 1.54 5 3.8 0.33 0 0.3 0.09 0 1.6 0.12 0 3.4 1.74 17 1.55 4 3.8 0.28 0 0.3 0.08 0 1.9 0.14 0 6.8 1.21 18 1.55 2 3.1 0.30 0 0.3 0.09 1 2.4 0.21 0 6.9 1.30 19 1.60 3 3.6 0.43 0 0.3 0.09 0 2.0 0.17 0 5.0 1.46 20 1.67 6 4.0 0.37 0 0.3 0.09 0 1.9 0.14 0 2.0 0.74 Ave 1.45 3 3.2 0.32 0 0.3 0.09 0 1.7 0.13 0 5.2 1.35 +/- 0.12 1 0.5 0.06 0 0.0 0.00 0 0.4 0.03 0 2.3 0.44 Min 1.18 1 2.2 0.24 0 0.3 0.08 0 1.1 0.09 0 1.6 0.54 Max 1.67 6 4.0 0.43 0 0.3 0.09 1 2.4 0.23 0 9.0 2.10 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 34 17 5 0 2 36 19 1 0 3 39 13 3 1 (ALA 96) 4 38 17 1 0 5 32 20 2 2 (GLU- 40, GLU- 85) 6 36 18 0 2 (GLU- 40, GLU- 85) 7 39 14 3 0 8 33 17 5 1 (TYR 87) 9 37 16 2 1 (GLU- 40) 10 35 15 4 2 (GLN 89, MET 98) 11 35 18 2 1 (GLU- 90) 12 33 18 4 1 (ARG+ 94) 13 37 16 2 1 (GLU- 40) 14 33 16 3 4 (ARG+ 94, ALA 95, SER 100, TYR 101) 15 37 15 3 1 (GLU- 90) 16 37 14 5 0 17 30 17 6 3 (GLU- 40, GLU- 90, ARG+ 94) 18 31 21 2 2 (GLU- 40, TYR 87) 19 36 17 3 0 20 32 17 6 1 (ALA 96) all 63% 30% 6% 2% *** ERROR: Cannot open input plot file "rama.grf". *** FATAL ERROR: Program aborted. 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 6, 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 9, 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 (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 03-Feb-2005 10:37:54