26-Jan-2005 14:29:56 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, 1127 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 75 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 QD PHE 70 7.566 7.573 0.032 6 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 4 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 QD 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, 546 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, 229 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, 680 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1126 peaks, 1126 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1126 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 QD PHE 70 7.566 7.573 0.032 6 HB2 ARG+ 78 1.890 1.891 0.131 11 HB3 ARG+ 78 1.959 2.021 0.062 3 QD2 LEU 82 0.931 0.887 0.044 2 HN GLU- 85 8.223 8.250 0.033 2 HB3 GLU- 85 1.752 1.902 0.157 4 11 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 380 of 1126 peaks, 380 of 1126 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 553 of 1126 peaks, 553 of 1126 assignments selected. 553 of 1126 peaks, 553 of 1126 assignments selected. Calibration function: 5.21E+05 * 1/d**4 422 upper limits added, 27 at lower, 80 at upper limit, average 4.44 A. Calibration class: methyl 193 of 1126 peaks, 193 of 1126 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, 919 upper limits, 919 assignments. - bc019267: distance delete 919 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, 546 peaks, 546 assignments. - bc019267: peaks set volume=abs(volume) Volume of 546 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 406 of 546 peaks, 406 of 546 assignments selected. Calibration function: 7.00E+06 * 1/d**6 336 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 95 of 546 peaks, 95 of 546 assignments selected. 95 of 546 peaks, 95 of 546 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 546 peaks, 45 of 546 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, 471 upper limits, 471 assignments. - bc019267: distance delete 471 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 5.52 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, 919 upper limits, 919 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 471 upper limits, 471 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: 759 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA2 GLY 49 14.25 Upper HA PHE 70 - HB3 HIS 75 12.00 Upper HA PHE 70 - HB2 HIS 75 12.00 Upper HB3 PHE 70 - HB2 HIS 75 12.00 Upper HG12 ILE 61 - HD22 ASN 65 13.25 Upper HG12 ILE 61 - HD21 ASN 65 13.25 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 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QD PHE 70 10.75 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper QE PHE 60 - HB3 HIS 69 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper 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 - HN ARG+ 58 7.25 Upper HB2 CYS- 53 - QD PHE 70 7.00 Upper HB3 CYS- 53 - QD PHE 70 7.00 Upper HB3 PHE 70 - HB3 HIS 75 12.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 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 13.25 Upper HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 Upper HE1 HIS 75 - QD2 LEU 79 8.00 Upper HB3 PHE 41 - QD2 LEU 50 5.00 Upper HA ARG+ 52 - HN PHE 60 13.50 Upper HN CYS- 53 - HN ARG+ 58 7.25 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HN GLY 49 14.25 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 - 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 13.25 Upper HG13 ILE 61 - HD22 ASN 65 13.25 Upper QD1 ILE 61 - HD21 ASN 65 13.25 Upper QD PHE 70 - HE1 HIS 75 12.00 Upper HZ PHE 60 - HE1 HIS 69 2.50 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 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 11.00 Upper QD PHE 60 - HB2 ASN 65 11.00 Upper QD PHE 60 - HB3 LEU 66 11.75 Upper QD PHE 60 - HB2 LEU 66 11.75 Upper QD PHE 60 - HN ASN 65 11.00 Upper HA CYS- 53 - QD PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 11.75 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 11.75 Upper QE PHE 70 - HE1 HIS 75 12.00 Upper HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 Upper HB2 CYS- 53 - HZ PHE 70 7.00 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - HZ PHE 60 12.00 Upper HA1 GLY 49 - QE TYR 59 6.00 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 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 12.00 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper QB ALA 55 - HE1 HIS 75 2.00 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 6.00 Lower ZN CYSZ 56 - NE2 HIS 69 5.00 Lower ZN CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYS- 53 - NE2 HIS 69 3.50 Lower SG CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 Lower NE2 HIS 69 - NE2 HIS 75 6.00 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 - QE 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 11.75 Upper QB PHE 60 - QQD LEU 66 11.75 Upper QD PHE 60 - QB LEU 66 11.75 Upper QD PHE 60 - QQD LEU 66 11.75 Upper QE PHE 60 - QQD LEU 66 11.75 Upper HN ILE 61 - QB ASN 65 13.25 Upper QG2 ILE 61 - QD2 ASN 65 13.25 Upper QD1 ILE 61 - QD2 ASN 65 13.25 Upper QB LEU 66 - HZ PHE 70 10.75 Upper QQD LEU 66 - QD PHE 70 10.75 Upper QQD LEU 66 - QE PHE 70 10.75 Upper QQD LEU 66 - HZ PHE 70 10.75 Upper HA PHE 70 - QB HIS 75 12.00 Upper QB PHE 70 - QB HIS 75 12.00 Upper HB2 PHE 70 - HB2 HIS 75 12.00 Upper HB2 PHE 70 - HB3 HIS 75 12.00 Upper QB PHE 70 - HD2 HIS 75 12.00 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, 750 upper limits, 750 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 220 225 176 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 3.05508. Structure annealed in 13 s, f = 2.76645. Structure annealed in 13 s, f = 3.87045. Structure annealed in 13 s, f = 3.66375. Structure annealed in 13 s, f = 4.88055. Structure annealed in 13 s, f = 6.26124. Structure annealed in 13 s, f = 6.32003. Structure annealed in 13 s, f = 3.66053. Structure annealed in 13 s, f = 4.09708. Structure annealed in 13 s, f = 2.78622. Structure annealed in 13 s, f = 3.66975. Structure annealed in 13 s, f = 3.79578. Structure annealed in 13 s, f = 3.14870. Structure annealed in 13 s, f = 3.06335. Structure annealed in 13 s, f = 2.97825. Structure annealed in 13 s, f = 2.97677. Structure annealed in 13 s, f = 3.43479. Structure annealed in 13 s, f = 2.80891. Structure annealed in 13 s, f = 10.0289. Structure annealed in 13 s, f = 5.80624. Structure annealed in 13 s, f = 2.47965. Structure annealed in 13 s, f = 3.77599. Structure annealed in 13 s, f = 2.90951. Structure annealed in 13 s, f = 29.3712. Structure annealed in 13 s, f = 3.31892. Structure annealed in 13 s, f = 3.31892. Structure annealed in 13 s, f = 5.17996. Structure annealed in 13 s, f = 4.37212. Structure annealed in 13 s, f = 2.78864. Structure annealed in 13 s, f = 16.0800. Structure annealed in 13 s, f = 2.79397. Structure annealed in 14 s, f = 9.34824. Structure annealed in 13 s, f = 2.77820. Structure annealed in 13 s, f = 4.39187. Structure annealed in 13 s, f = 7.25974. Structure annealed in 13 s, f = 17.4651. Structure annealed in 14 s, f = 2.74164. Structure annealed in 13 s, f = 2.95493. Structure annealed in 13 s, f = 3.00904. Structure annealed in 13 s, f = 2.60999. Structure annealed in 13 s, f = 2.66046. Structure annealed in 13 s, f = 2.94952. Structure annealed in 13 s, f = 3.56739. Structure annealed in 13 s, f = 2.94546. Structure annealed in 13 s, f = 3.83030. Structure annealed in 13 s, f = 26.8349. Structure annealed in 13 s, f = 8.75381. Structure annealed in 13 s, f = 4.62524. Structure annealed in 13 s, f = 2.72852. Structure annealed in 13 s, f = 7.78297. Structure annealed in 13 s, f = 3.69085. Structure annealed in 13 s, f = 3.62585. Structure annealed in 13 s, f = 2.58960. Structure annealed in 13 s, f = 6.37154. Structure annealed in 13 s, f = 3.37291. Structure annealed in 13 s, f = 2.82049. Structure annealed in 13 s, f = 2.65150. Structure annealed in 13 s, f = 32.0544. Structure annealed in 13 s, f = 13.0222. Structure annealed in 13 s, f = 5.58652. Structure annealed in 13 s, f = 3.49200. Structure annealed in 13 s, f = 4.55365. Structure annealed in 13 s, f = 3.21010. Structure annealed in 13 s, f = 2.78055. Structure annealed in 13 s, f = 3.26459. Structure annealed in 14 s, f = 8.67400. Structure annealed in 13 s, f = 11.9179. Structure annealed in 13 s, f = 3.64842. Structure annealed in 13 s, f = 2.94876. Structure annealed in 13 s, f = 2.67710. Structure annealed in 13 s, f = 2.72883. Structure annealed in 13 s, f = 3.89520. Structure annealed in 13 s, f = 4.00752. Structure annealed in 13 s, f = 7.05424. Structure annealed in 13 s, f = 7.98471. Structure annealed in 13 s, f = 42.4746. Structure annealed in 13 s, f = 15.0823. Structure annealed in 13 s, f = 3.04764. Structure annealed in 13 s, f = 2.72787. Structure annealed in 14 s, f = 2.42996. Structure annealed in 13 s, f = 4.41181. Structure annealed in 13 s, f = 2.73942. Structure annealed in 13 s, f = 6.92638. Structure annealed in 13 s, f = 3.20523. Structure annealed in 13 s, f = 3.46176. Structure annealed in 13 s, f = 2.84175. Structure annealed in 14 s, f = 2.91085. Structure annealed in 14 s, f = 2.42579. Structure annealed in 13 s, f = 2.43734. Structure annealed in 13 s, f = 2.86639. Structure annealed in 13 s, f = 27.1110. Structure annealed in 13 s, f = 3.79214. Structure annealed in 13 s, f = 3.23377. Structure annealed in 13 s, f = 2.92498. Structure annealed in 13 s, f = 4.33944. Structure annealed in 13 s, f = 11.6201. Structure annealed in 13 s, f = 3.13495. Structure annealed in 13 s, f = 3.76188. Structure annealed in 13 s, f = 28.4330. Structure annealed in 13 s, f = 3.57092. 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 2.43 6 5.0 0.39 0 0.4 0.12 0 2.9 0.17 1 17.3 5.02 2 2.43 6 5.5 0.36 0 0.4 0.13 0 2.3 0.16 0 10.2 3.19 3 2.44 4 4.7 0.30 0 0.4 0.13 0 3.0 0.17 0 24.9 3.71 4 2.48 7 4.9 0.37 0 0.4 0.12 1 2.4 0.20 0 18.2 4.64 5 2.59 4 5.7 0.32 0 0.3 0.12 0 3.2 0.20 0 17.3 3.03 6 2.61 5 4.1 0.34 0 0.4 0.13 3 3.2 0.25 1 19.2 6.79 7 2.65 4 5.5 0.48 0 0.4 0.12 0 2.5 0.17 0 20.9 3.99 8 2.66 5 5.4 0.44 0 0.3 0.12 1 3.3 0.22 1 30.1 6.80 9 2.68 5 5.7 0.34 0 0.4 0.13 2 3.3 0.23 0 16.2 3.02 10 2.73 6 5.6 0.39 0 0.3 0.13 0 3.5 0.16 0 27.2 3.85 11 2.73 7 5.3 0.34 0 0.4 0.13 2 3.4 0.21 0 27.1 3.91 12 2.73 7 6.4 0.33 0 0.3 0.12 0 3.5 0.18 0 20.9 4.30 13 2.74 8 5.7 0.43 0 0.3 0.12 0 3.4 0.19 0 16.6 3.92 14 2.74 5 5.9 0.31 0 0.4 0.12 0 4.0 0.19 0 20.3 3.28 15 2.77 9 5.9 0.45 0 0.4 0.12 0 2.9 0.19 1 23.3 5.99 16 2.78 6 6.3 0.57 0 0.4 0.12 0 2.3 0.18 1 21.7 5.05 17 2.78 6 5.4 0.33 0 0.4 0.13 3 2.9 0.28 0 13.2 3.02 18 2.79 5 6.6 0.34 0 0.4 0.13 1 3.4 0.20 0 23.4 3.30 19 2.79 7 5.3 0.37 0 0.4 0.12 1 3.3 0.20 1 28.6 5.14 20 2.79 7 6.1 0.35 0 0.4 0.13 0 3.7 0.19 0 18.6 2.66 Ave 2.67 6 5.6 0.38 0 0.4 0.12 1 3.1 0.20 0 20.8 4.23 +/- 0.13 1 0.6 0.07 0 0.0 0.00 1 0.4 0.03 0 5.0 1.20 Min 2.43 4 4.1 0.30 0 0.3 0.12 0 2.3 0.16 0 10.2 2.66 Max 2.79 9 6.6 0.57 0 0.4 0.13 3 4.0 0.28 1 30.1 6.80 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 37 13 1 5 (GLU- 40, TYR 87, GLU- 90, ARG+ 94, TYR 101) 2 37 16 3 0 3 36 15 4 1 (VAL 84) 4 34 19 1 2 (SER 88, TYR 101) 5 32 17 7 0 6 33 18 3 2 (GLU- 40, SER 100) 7 35 18 3 0 8 34 18 3 1 (GLU- 85) 9 36 17 2 1 (TYR 101) 10 32 21 2 1 (LEU 50) 11 33 21 1 1 (GLU- 40) 12 33 18 2 3 (GLU- 40, SER 100, TYR 101) 13 34 14 6 2 (SER 88, GLN 89) 14 33 18 5 0 15 31 21 3 1 (GLU- 40) 16 35 16 3 2 (GLU- 40, LEU 50) 17 36 15 5 0 18 31 21 3 1 (GLU- 40) 19 34 18 3 1 (SER 100) 20 36 16 2 2 (GLU- 85, TYR 87) all 61% 31% 6% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Jan-2005 14:32:50