31-Jan-2005 23:46:16 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, 116 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=8.5E+06 dmax=5.5 Calibration class: backbone 405 of 545 peaks, 405 of 545 assignments selected. Calibration function: 8.50E+06 * 1/d**6 335 upper limits added, 0 at lower, 0 at upper limit, average 3.72 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: 1.48E+06 * 1/d**4 90 upper limits added, 0 at lower, 36 at upper limit, average 5.25 A. Calibration class: methyl 45 of 545 peaks, 45 of 545 assignments selected. Calibration function: 4.92E+05 * 1/d**4 45 upper limits added, 0 at lower, 17 at upper limit, average 5.88 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, 115 peaks, 115 assignments. - bc019267: peaks set volume=abs(volume) Volume of 115 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 115 peaks, 0 of 115 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 101 of 115 peaks, 101 of 115 assignments selected. 101 of 115 peaks, 101 of 115 assignments selected. Calibration function: 1.74E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.53 A. Calibration class: methyl 14 of 115 peaks, 14 of 115 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, 99 upper limits, 99 assignments. - bc019267: distance delete 99 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, 99 upper limits, 99 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: 747 - 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 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 - QD TYR 59 20.50 Upper HB2 ARG+ 52 - QD TYR 59 20.50 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 9.75 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG2 ARG+ 52 - QE TYR 59 20.50 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 - 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QE TYR 59 20.50 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 - HZ PHE 70 7.00 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 - QD1 LEU 50 5.00 Upper HB3 PHE 41 - QD2 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 HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 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 - 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 QD1 ILE 61 - HD22 ASN 65 13.50 Upper QE PHE 70 - HE1 HIS 75 8.00 Upper QD 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 HA2 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 QE PHE 60 - HN LEU 66 12.75 Upper HB2 CYS- 53 - QE PHE 60 12.00 Upper HB3 CYS- 53 - QE PHE 60 12.00 Upper QE PHE 60 - HG LEU 66 12.75 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 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 HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 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 QB ALA 55 - HE1 HIS 75 2.00 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 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, 738 upper limits, 738 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 217 221 171 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 3.15079. Structure annealed in 13 s, f = 4.76488. Structure annealed in 13 s, f = 3.17638. Structure annealed in 13 s, f = 2.47777. Structure annealed in 13 s, f = 5.50792. Structure annealed in 13 s, f = 25.0848. Structure annealed in 13 s, f = 5.55378. Structure annealed in 13 s, f = 2.16995. Structure annealed in 13 s, f = 2.89938. Structure annealed in 13 s, f = 4.41868. Structure annealed in 13 s, f = 4.88492. Structure annealed in 13 s, f = 10.4204. Structure annealed in 13 s, f = 8.27165. Structure annealed in 13 s, f = 2.08118. Structure annealed in 13 s, f = 14.4197. Structure annealed in 13 s, f = 2.78204. Structure annealed in 13 s, f = 2.54051. Structure annealed in 13 s, f = 2.40670. Structure annealed in 14 s, f = 2.64534. Structure annealed in 13 s, f = 2.93012. Structure annealed in 13 s, f = 3.26349. Structure annealed in 13 s, f = 2.73834. Structure annealed in 13 s, f = 1.89800. Structure annealed in 13 s, f = 2.49766. Structure annealed in 13 s, f = 2.32139. Structure annealed in 13 s, f = 11.3659. Structure annealed in 13 s, f = 2.35163. Structure annealed in 13 s, f = 3.15148. Structure annealed in 13 s, f = 6.01269. Structure annealed in 13 s, f = 23.6065. Structure annealed in 13 s, f = 3.20750. Structure annealed in 13 s, f = 1.81635. Structure annealed in 13 s, f = 2.67090. Structure annealed in 13 s, f = 2.30987. Structure annealed in 13 s, f = 5.69746. Structure annealed in 13 s, f = 1.98730. Structure annealed in 13 s, f = 24.7432. Structure annealed in 13 s, f = 2.89402. Structure annealed in 13 s, f = 2.94101. Structure annealed in 13 s, f = 19.4395. Structure annealed in 13 s, f = 2.44836. Structure annealed in 13 s, f = 2.88301. Structure annealed in 13 s, f = 2.30400. Structure annealed in 13 s, f = 2.59713. Structure annealed in 13 s, f = 5.68312. Structure annealed in 13 s, f = 2.56680. Structure annealed in 13 s, f = 27.6784. Structure annealed in 13 s, f = 2.31748. Structure annealed in 13 s, f = 2.06706. Structure annealed in 13 s, f = 2.76909. Structure annealed in 13 s, f = 2.88609. Structure annealed in 13 s, f = 3.26336. Structure annealed in 13 s, f = 2.71117. Structure annealed in 13 s, f = 5.18971. Structure annealed in 13 s, f = 2.09794. Structure annealed in 13 s, f = 15.7247. Structure annealed in 13 s, f = 3.52208. Structure annealed in 13 s, f = 2.82655. Structure annealed in 13 s, f = 3.98049. Structure annealed in 13 s, f = 2.73925. Structure annealed in 13 s, f = 29.7863. Structure annealed in 13 s, f = 2.18572. Structure annealed in 13 s, f = 2.32291. Structure annealed in 13 s, f = 2.68423. Structure annealed in 13 s, f = 2.69878. Structure annealed in 13 s, f = 6.45820. Structure annealed in 13 s, f = 3.05535. Structure annealed in 13 s, f = 3.80801. Structure annealed in 13 s, f = 24.0183. Structure annealed in 13 s, f = 6.38975. Structure annealed in 13 s, f = 4.28084. Structure annealed in 13 s, f = 2.89280. Structure annealed in 13 s, f = 8.14583. Structure annealed in 13 s, f = 2.66681. Structure annealed in 13 s, f = 3.04902. Structure annealed in 13 s, f = 4.17085. Structure annealed in 13 s, f = 3.15164. Structure annealed in 13 s, f = 1.97825. Structure annealed in 13 s, f = 28.7116. Structure annealed in 13 s, f = 2.53607. Structure annealed in 13 s, f = 2.43012. Structure annealed in 13 s, f = 5.01642. Structure annealed in 13 s, f = 7.08385. Structure annealed in 13 s, f = 5.19811. Structure annealed in 13 s, f = 2.22149. Structure annealed in 13 s, f = 2.95724. Structure annealed in 13 s, f = 7.47845. Structure annealed in 13 s, f = 51.3610. Structure annealed in 13 s, f = 2.56103. Structure annealed in 13 s, f = 1.84143. Structure annealed in 13 s, f = 3.50677. Structure annealed in 13 s, f = 4.48157. Structure annealed in 13 s, f = 2.74646. Structure annealed in 13 s, f = 2.27273. Structure annealed in 13 s, f = 3.10852. Structure annealed in 13 s, f = 2.31130. Structure annealed in 13 s, f = 3.80230. Structure annealed in 13 s, f = 5.57205. Structure annealed in 14 s, f = 2.07108. Structure annealed in 13 s, f = 2.23699. 100 structures finished in 134 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 1.82 4 3.7 0.32 0 0.3 0.11 0 2.0 0.20 0 23.5 4.74 2 1.84 4 4.6 0.33 0 0.4 0.11 0 1.9 0.12 0 35.8 4.57 3 1.90 5 5.1 0.31 0 0.4 0.10 0 1.8 0.10 0 30.0 4.86 4 1.98 5 5.1 0.35 0 0.4 0.10 0 2.5 0.17 0 26.5 3.09 5 1.99 4 4.2 0.37 0 0.3 0.12 0 2.2 0.20 1 22.2 5.24 6 2.07 4 4.8 0.49 0 0.3 0.11 1 2.0 0.22 1 25.8 5.41 7 2.07 7 4.7 0.38 0 0.4 0.11 0 2.3 0.11 1 32.0 5.01 8 2.08 5 5.0 0.48 0 0.4 0.11 0 1.8 0.15 0 25.4 4.60 9 2.10 3 4.6 0.49 0 0.4 0.10 0 2.3 0.12 2 33.5 5.65 10 2.17 7 5.2 0.33 0 0.3 0.10 0 1.9 0.19 0 21.7 4.34 11 2.19 2 4.2 0.34 0 0.3 0.11 1 3.5 0.23 1 24.6 5.58 12 2.22 6 5.2 0.37 0 0.3 0.11 0 2.6 0.19 1 27.1 6.01 13 2.24 8 4.7 0.33 0 0.3 0.11 0 2.6 0.20 1 24.8 5.11 14 2.27 5 5.4 0.48 0 0.4 0.11 0 2.2 0.16 0 25.5 4.95 15 2.30 5 4.1 0.33 0 0.4 0.10 0 2.9 0.17 1 36.7 6.61 16 2.31 6 5.5 0.37 0 0.4 0.12 0 2.8 0.19 0 16.6 3.12 17 2.31 5 5.1 0.33 0 0.3 0.11 1 3.0 0.27 1 24.0 5.69 18 2.32 6 4.3 0.43 0 0.3 0.12 0 3.2 0.18 0 21.7 4.60 19 2.32 6 4.5 0.41 0 0.3 0.12 0 3.0 0.19 1 29.6 5.73 20 2.32 6 4.9 0.47 0 0.3 0.11 1 1.9 0.21 1 19.8 5.30 Ave 2.14 5 4.7 0.39 0 0.3 0.11 0 2.4 0.18 1 26.3 5.01 +/- 0.16 1 0.5 0.06 0 0.0 0.01 0 0.5 0.04 1 5.1 0.83 Min 1.82 2 3.7 0.31 0 0.3 0.10 0 1.8 0.10 0 16.6 3.09 Max 2.32 8 5.5 0.49 0 0.4 0.12 1 3.5 0.27 2 36.7 6.61 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 16 2 2 (GLU- 40, LEU 50) 2 39 14 2 1 (GLU- 90) 3 39 10 4 3 (GLU- 40, SER 88, GLN 89) 4 34 20 1 1 (ALA 95) 5 32 20 3 1 (GLU- 90) 6 36 15 5 0 7 38 12 5 1 (LEU 50) 8 32 20 3 1 (GLU- 90) 9 34 19 3 0 10 37 13 4 2 (GLN 89, GLU- 90) 11 33 17 5 1 (GLU- 40) 12 32 16 5 3 (SER 88, GLU- 90, SER 100) 13 34 19 1 2 (GLU- 40, VAL 84) 14 35 16 2 3 (LEU 50, VAL 84, MET 98) 15 36 13 6 1 (GLU- 40) 16 30 20 3 3 (LEU 50, MET 98, TYR 101) 17 33 16 5 2 (PHE 41, SER 100) 18 34 19 3 0 19 33 17 4 2 (SER 88, ALA 95) 20 34 18 4 0 all 62% 29% 6% 3% *** ERROR: Cannot open input plot file "rama.grf". *** FATAL ERROR: Program aborted. LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 31-Jan-2005 23:49:07