28-Jan-2005 17:59:13 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, 680 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 1803 peaks, 1128 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 4 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 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 32 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 *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "n15no.peaks" read, 999 peaks, 545 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 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 13 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 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 14 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, 231 peaks, 117 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, 680 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1127 peaks, 1127 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1127 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 4 11 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 380 of 1127 peaks, 380 of 1127 assignments selected. Calibration function: 3.00E+06 * 1/d**6 325 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 554 of 1127 peaks, 554 of 1127 assignments selected. 554 of 1127 peaks, 554 of 1127 assignments selected. Calibration function: 5.21E+05 * 1/d**4 423 upper limits added, 27 at lower, 81 at upper limit, average 4.45 A. Calibration class: methyl 193 of 1127 peaks, 193 of 1127 assignments selected. Calibration function: 1.74E+05 * 1/d**4 172 upper limits added, 2 at lower, 23 at upper limit, average 5.14 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 920 upper limits, 920 assignments. - bc019267: distance delete 920 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, 545 peaks, 545 assignments. - bc019267: peaks set volume=abs(volume) Volume of 545 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HA LEU 45 4.548 4.587 0.039 1 HB3 PRO 46 2.238 2.187 0.051 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 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 13 shifts with spread larger than tolerance. - bc019267: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 405 of 545 peaks, 405 of 545 assignments selected. Calibration function: 7.00E+06 * 1/d**6 335 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 95 of 545 peaks, 95 of 545 assignments selected. 95 of 545 peaks, 95 of 545 assignments selected. Calibration function: 1.22E+06 * 1/d**4 90 upper limits added, 0 at lower, 27 at upper limit, average 5.10 A. Calibration class: methyl 45 of 545 peaks, 45 of 545 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, 470 upper limits, 470 assignments. - bc019267: distance delete 470 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 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 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 13 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 102 of 116 peaks, 102 of 116 assignments selected. 102 of 116 peaks, 102 of 116 assignments selected. Calibration function: 1.74E+05 * 1/d**4 86 upper limits added, 4 at lower, 0 at upper limit, average 5.52 A. Calibration class: methyl 14 of 116 peaks, 14 of 116 assignments selected. Calibration function: 5.79E+04 * 1/d**4 14 upper limits added, 0 at lower, 0 at upper limit, average 5.91 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, 920 upper limits, 920 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 470 upper limits, 470 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 100 upper limits, 100 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: 755 - 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 - 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 HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HB3 ARG+ 52 - QD TYR 59 20.50 Upper HB2 ARG+ 52 - QD TYR 59 20.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG3 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 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 HA2 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QE TYR 59 20.50 Upper HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HB2 CYS- 53 - HG LEU 66 10.00 Upper HB3 CYS- 53 - HG LEU 66 10.00 Upper HB2 CYS- 53 - QE PHE 60 12.00 Upper HB2 CYS- 53 - HN ARG+ 58 7.25 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 - QD2 LEU 50 5.00 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 QD2 LEU 45 - HA1 GLY 49 14.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD1 ILE 61 - HD22 ASN 65 13.50 Upper QD1 ILE 61 - HD21 ASN 65 13.50 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 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 - HD21 ASN 65 13.50 Upper HG13 ILE 61 - HD22 ASN 65 13.50 Upper HG12 ILE 61 - HD22 ASN 65 13.50 Upper QE PHE 70 - HE1 HIS 75 8.00 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 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 HG LEU 66 - QE PHE 70 9.75 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 9.75 Upper HB2 CYS- 53 - HZ PHE 70 7.00 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - HZ PHE 60 12.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HB2 ARG+ 52 - QE TYR 59 20.50 Upper HG2 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 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 QD1 LEU 45 - QE TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 3.75 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 3.75 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 QB TYR 87 - QB GLU- 91 4.00 Upper QB TYR 87 - QB ALA 92 3.75 Upper QB TYR 87 - HA TYR 101 0.00 Upper QD TYR 87 - QB GLU- 91 4.00 Upper QE TYR 87 - QB GLU- 91 4.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 746 upper limits, 746 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 219 227 171 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 3.82009. Structure annealed in 13 s, f = 2.26345. Structure annealed in 13 s, f = 3.27245. Structure annealed in 13 s, f = 3.27229. Structure annealed in 13 s, f = 4.07506. Structure annealed in 13 s, f = 2.67749. Structure annealed in 13 s, f = 2.40691. Structure annealed in 13 s, f = 2.66168. Structure annealed in 13 s, f = 2.68155. Structure annealed in 13 s, f = 2.89414. Structure annealed in 13 s, f = 25.3204. Structure annealed in 13 s, f = 28.0561. Structure annealed in 13 s, f = 5.00825. Structure annealed in 13 s, f = 2.47233. Structure annealed in 13 s, f = 3.19195. Structure annealed in 13 s, f = 3.55485. Structure annealed in 13 s, f = 3.61500. Structure annealed in 13 s, f = 2.01539. Structure annealed in 13 s, f = 2.51669. Structure annealed in 13 s, f = 23.6167. Structure annealed in 13 s, f = 3.62147. Structure annealed in 13 s, f = 3.19537. Structure annealed in 13 s, f = 29.4970. Structure annealed in 13 s, f = 2.33929. Structure annealed in 13 s, f = 2.36906. Structure annealed in 13 s, f = 2.62237. Structure annealed in 13 s, f = 2.21465. Structure annealed in 13 s, f = 2.62733. Structure annealed in 13 s, f = 3.39690. Structure annealed in 13 s, f = 2.01599. Structure annealed in 13 s, f = 2.36628. Structure annealed in 13 s, f = 5.36054. Structure annealed in 13 s, f = 2.85927. Structure annealed in 13 s, f = 2.41277. Structure annealed in 13 s, f = 3.78713. Structure annealed in 13 s, f = 2.35069. Structure annealed in 13 s, f = 3.05648. Structure annealed in 13 s, f = 2.52822. Structure annealed in 13 s, f = 2.96508. Structure annealed in 13 s, f = 2.78414. Structure annealed in 13 s, f = 2.90789. Structure annealed in 13 s, f = 7.09603. Structure annealed in 13 s, f = 6.72382. Structure annealed in 13 s, f = 14.2777. Structure annealed in 13 s, f = 7.28881. Structure annealed in 13 s, f = 5.50177. Structure annealed in 13 s, f = 2.45686. Structure annealed in 13 s, f = 7.43005. Structure annealed in 13 s, f = 4.26779. Structure annealed in 13 s, f = 5.86642. Structure annealed in 13 s, f = 1.87290. Structure annealed in 13 s, f = 2.25220. Structure annealed in 13 s, f = 2.44731. Structure annealed in 13 s, f = 2.81812. Structure annealed in 13 s, f = 8.06577. Structure annealed in 13 s, f = 2.44864. Structure annealed in 13 s, f = 2.81417. Structure annealed in 13 s, f = 5.14478. Structure annealed in 13 s, f = 2.99071. Structure annealed in 13 s, f = 3.35607. Structure annealed in 13 s, f = 2.80849. Structure annealed in 13 s, f = 26.3354. Structure annealed in 13 s, f = 2.38645. Structure annealed in 13 s, f = 3.38524. Structure annealed in 13 s, f = 2.69898. Structure annealed in 13 s, f = 4.06441. Structure annealed in 13 s, f = 2.51772. Structure annealed in 13 s, f = 2.41488. Structure annealed in 13 s, f = 3.19515. Structure annealed in 13 s, f = 2.49623. Structure annealed in 13 s, f = 2.16803. Structure annealed in 13 s, f = 2.52053. Structure annealed in 13 s, f = 5.26873. Structure annealed in 13 s, f = 2.80611. Structure annealed in 13 s, f = 2.38148. Structure annealed in 13 s, f = 3.14422. Structure annealed in 13 s, f = 9.61797. Structure annealed in 13 s, f = 16.3273. Structure annealed in 13 s, f = 2.35548. Structure annealed in 13 s, f = 3.63450. Structure annealed in 13 s, f = 2.57841. Structure annealed in 13 s, f = 28.8155. Structure annealed in 13 s, f = 2.58923. Structure annealed in 13 s, f = 2.34646. Structure annealed in 13 s, f = 2.65332. Structure annealed in 13 s, f = 2.59658. Structure annealed in 13 s, f = 3.21637. Structure annealed in 13 s, f = 3.20983. Structure annealed in 13 s, f = 18.0181. Structure annealed in 13 s, f = 5.96682. Structure annealed in 13 s, f = 2.91083. Structure annealed in 13 s, f = 2.10832. Structure annealed in 13 s, f = 5.22861. Structure annealed in 13 s, f = 3.88800. Structure annealed in 13 s, f = 3.12162. Structure annealed in 13 s, f = 4.39600. Structure annealed in 13 s, f = 2.60851. Structure annealed in 13 s, f = 2.52225. Structure annealed in 13 s, f = 7.04408. Structure annealed in 13 s, f = 3.24334. 100 structures finished in 133 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 1.87 3 4.4 0.31 0 0.3 0.11 1 1.7 0.21 0 21.9 4.59 2 2.02 5 4.7 0.35 0 0.3 0.12 0 2.8 0.13 1 31.1 5.65 3 2.02 4 4.9 0.41 0 0.4 0.10 0 2.5 0.17 0 25.8 4.64 4 2.11 4 4.7 0.31 0 0.3 0.11 1 1.9 0.21 2 33.6 6.46 5 2.17 5 6.0 0.31 0 0.4 0.10 0 2.3 0.17 1 24.5 5.57 6 2.21 5 5.2 0.31 0 0.3 0.11 2 2.7 0.20 1 25.3 5.45 7 2.25 4 5.0 0.43 0 0.3 0.11 1 2.2 0.22 1 27.5 5.38 8 2.26 6 4.8 0.37 0 0.3 0.11 1 2.2 0.21 1 28.0 5.83 9 2.34 7 5.4 0.40 0 0.4 0.09 0 3.6 0.17 1 40.3 6.15 10 2.35 7 5.5 0.33 0 0.3 0.11 1 2.4 0.22 1 29.6 5.34 11 2.35 6 6.2 0.33 0 0.3 0.12 0 2.8 0.18 0 27.3 4.28 12 2.36 8 5.5 0.34 0 0.3 0.11 2 2.9 0.22 0 24.8 4.63 13 2.37 5 5.7 0.39 0 0.3 0.11 0 2.5 0.16 0 34.8 4.95 14 2.37 7 6.1 0.37 0 0.3 0.11 0 2.5 0.17 0 27.8 4.63 15 2.38 7 7.4 0.33 0 0.4 0.12 0 3.6 0.10 1 34.0 5.53 16 2.39 4 5.8 0.34 0 0.3 0.12 1 3.0 0.23 0 27.2 4.43 17 2.41 6 5.7 0.37 0 0.4 0.11 0 3.0 0.18 0 29.1 4.43 18 2.41 7 6.2 0.39 0 0.4 0.10 0 2.6 0.14 0 35.0 4.89 19 2.41 4 5.8 0.34 0 0.4 0.11 1 3.0 0.32 0 31.5 4.36 20 2.45 8 6.7 0.32 0 0.3 0.12 1 2.5 0.21 0 26.2 3.75 Ave 2.27 6 5.6 0.35 0 0.3 0.11 1 2.6 0.19 1 29.3 5.05 +/- 0.16 1 0.7 0.04 0 0.0 0.01 1 0.5 0.04 1 4.4 0.68 Min 1.87 3 4.4 0.31 0 0.3 0.09 0 1.7 0.10 0 21.9 3.75 Max 2.45 8 7.4 0.43 0 0.4 0.12 2 3.6 0.32 2 40.3 6.46 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 40 10 5 1 (TYR 101) 2 39 12 5 0 3 33 18 2 3 (GLU- 40, GLU- 90, TYR 101) 4 38 14 4 0 5 35 16 4 1 (GLU- 40) 6 38 14 3 1 (GLU- 40) 7 33 17 4 2 (GLU- 90, SER 100) 8 33 20 3 0 9 32 17 4 3 (PHE 41, VAL 84, SER 88) 10 32 16 6 2 (GLU- 40, GLU- 90) 11 37 18 1 0 12 37 16 2 1 (GLU- 90) 13 36 13 5 2 (LEU 50, VAL 84) 14 34 16 3 3 (GLN 89, GLU- 90, TYR 101) 15 34 17 4 1 (GLN 89) 16 37 15 2 2 (SER 88, GLN 89) 17 32 15 8 1 (SER 88) 18 33 18 4 1 (GLU- 40) 19 35 14 5 2 (ASP- 44, SER 100) 20 35 18 2 1 (GLU- 40) all 63% 28% 7% 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 7, 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 8, 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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 28-Jan-2005 18:02:06