26-Jan-2005 10:19:19 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, 1802 peaks, 1124 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 HIS 75 2.968 2.945 0.042 2 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 52 1 -0.042 HB2 HIS 75 98 1 -0.072 HG3 PRO 46 2 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, 1124 peaks, 1124 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1124 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 1124 peaks, 380 of 1124 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 551 of 1124 peaks, 551 of 1124 assignments selected. 551 of 1124 peaks, 551 of 1124 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 27 at lower, 79 at upper limit, average 4.44 A. Calibration class: methyl 193 of 1124 peaks, 193 of 1124 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, 917 upper limits, 917 assignments. - bc019267: distance delete 917 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 5.51 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, 917 upper limits, 917 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: 761 - 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 13.50 Upper HA PHE 70 - HB2 HIS 75 13.50 Upper HB3 PHE 70 - HB2 HIS 75 13.50 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 ARG+ 52 - QE TYR 59 20.50 Upper HB3 ARG+ 52 - QD TYR 59 20.50 Upper HB2 ARG+ 52 - QE TYR 59 20.50 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 2.50 Upper QE PHE 60 - HB2 HIS 69 2.50 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 - QD TYR 59 6.00 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 - HZ PHE 70 7.00 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 13.50 Upper HA PHE 70 - HD2 HIS 75 13.50 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 QD2 LEU 45 - HA2 GLY 49 14.25 Upper HB3 PHE 41 - QD1 LEU 50 5.00 Upper QD1 ILE 61 - HD22 ASN 65 13.25 Upper HE1 HIS 75 - QD1 LEU 79 8.00 Upper HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 Upper 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 HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HN CYS- 53 - HN ARG+ 58 7.25 Upper HA HIS 75 - HN LEU 79 8.00 Upper HG LEU 45 - HN LEU 50 7.25 Upper 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 HG13 ILE 61 - HD21 ASN 65 13.25 Upper HG13 ILE 61 - HD22 ASN 65 13.25 Upper HG12 ILE 61 - HD22 ASN 65 13.25 Upper QD1 ILE 61 - HD21 ASN 65 13.25 Upper QD PHE 70 - HE1 HIS 75 13.50 Upper QE PHE 70 - HE1 HIS 75 13.50 Upper HZ PHE 60 - HE1 HIS 69 2.50 Upper HE1 HIS 69 - HB2 HIS 75 10.00 Upper HE1 HIS 69 - HB3 HIS 75 10.00 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 HB2 ARG+ 52 - QD TYR 59 20.50 Upper HB3 LEU 45 - QD TYR 59 14.50 Upper HB2 LEU 45 - QD TYR 59 14.50 Upper QD PHE 60 - HB3 ASN 65 11.00 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 HG LEU 66 - QD PHE 70 10.75 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 HG LEU 66 - QE PHE 70 10.75 Upper QE PHE 60 - HZ PHE 70 1.50 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 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 HG2 ARG+ 52 - QE TYR 59 20.50 Upper HB3 CYS- 53 - HZ PHE 60 12.00 Upper QB ALA 55 - HE1 HIS 75 2.00 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 2.00 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 2.00 Upper SG CYS- 53 - NE2 HIS 69 3.50 Upper NE2 HIS 69 - NE2 HIS 75 9.00 Lower ZN CYSZ 56 - NE2 HIS 69 2.00 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 2.00 Lower SG CYS- 53 - NE2 HIS 69 3.50 Lower NE2 HIS 69 - NE2 HIS 75 9.00 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 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 HE1 HIS 69 - QB HIS 75 10.00 Upper HA PHE 70 - QB HIS 75 13.50 Upper QB PHE 70 - QB HIS 75 13.50 Upper HB2 PHE 70 - HB2 HIS 75 13.50 Upper HB2 PHE 70 - HB3 HIS 75 13.50 Upper QB PHE 70 - HD2 HIS 75 13.50 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, 752 upper limits, 752 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 222 225 176 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 8.17417. Structure annealed in 13 s, f = 4.01644. Structure annealed in 13 s, f = 23.1189. Structure annealed in 13 s, f = 4.88174. Structure annealed in 13 s, f = 5.49706. Structure annealed in 13 s, f = 5.80800. Structure annealed in 13 s, f = 6.60522. Structure annealed in 13 s, f = 4.16134. Structure annealed in 13 s, f = 3.99240. Structure annealed in 13 s, f = 3.35927. Structure annealed in 13 s, f = 4.46497. Structure annealed in 13 s, f = 12.2533. Structure annealed in 13 s, f = 7.39264. Structure annealed in 13 s, f = 4.03374. Structure annealed in 13 s, f = 6.95676. Structure annealed in 13 s, f = 3.68435. Structure annealed in 13 s, f = 3.86306. Structure annealed in 13 s, f = 4.13570. Structure annealed in 13 s, f = 3.32441. Structure annealed in 13 s, f = 4.42606. Structure annealed in 13 s, f = 16.2275. Structure annealed in 13 s, f = 3.19517. Structure annealed in 13 s, f = 12.6388. Structure annealed in 13 s, f = 24.9888. Structure annealed in 13 s, f = 5.33153. Structure annealed in 13 s, f = 11.1167. Structure annealed in 13 s, f = 6.91014. Structure annealed in 13 s, f = 6.64933. Structure annealed in 13 s, f = 2.94177. Structure annealed in 13 s, f = 8.74735. Structure annealed in 13 s, f = 4.93940. Structure annealed in 13 s, f = 3.27239. Structure annealed in 13 s, f = 3.92883. Structure annealed in 13 s, f = 7.60438. Structure annealed in 13 s, f = 4.35530. Structure annealed in 13 s, f = 4.17026. Structure annealed in 13 s, f = 5.43068. Structure annealed in 13 s, f = 4.98951. Structure annealed in 13 s, f = 5.39732. Structure annealed in 13 s, f = 12.8352. Structure annealed in 13 s, f = 5.53054. Structure annealed in 13 s, f = 3.26813. Structure annealed in 13 s, f = 4.09611. Structure annealed in 13 s, f = 3.72763. Structure annealed in 13 s, f = 5.31769. Structure annealed in 13 s, f = 3.69385. Structure annealed in 13 s, f = 3.82135. Structure annealed in 13 s, f = 8.73713. Structure annealed in 13 s, f = 4.44245. Structure annealed in 13 s, f = 4.02480. Structure annealed in 13 s, f = 4.16245. Structure annealed in 13 s, f = 11.1308. Structure annealed in 13 s, f = 2.99256. Structure annealed in 13 s, f = 4.09443. Structure annealed in 13 s, f = 14.4409. Structure annealed in 13 s, f = 4.55249. Structure annealed in 13 s, f = 11.8623. Structure annealed in 13 s, f = 6.38202. Structure annealed in 13 s, f = 3.23474. Structure annealed in 13 s, f = 4.03002. Structure annealed in 13 s, f = 5.96819. Structure annealed in 13 s, f = 2.94600. Structure annealed in 13 s, f = 9.13910. Structure annealed in 13 s, f = 8.89734. Structure annealed in 13 s, f = 3.57792. Structure annealed in 13 s, f = 4.48774. Structure annealed in 13 s, f = 3.96713. Structure annealed in 13 s, f = 3.53741. Structure annealed in 13 s, f = 5.78339. Structure annealed in 13 s, f = 3.04510. Structure annealed in 12 s, f = 3.52847. Structure annealed in 13 s, f = 4.28669. Structure annealed in 13 s, f = 4.63825. Structure annealed in 13 s, f = 3.88197. Structure annealed in 13 s, f = 3.54827. Structure annealed in 13 s, f = 4.26690. Structure annealed in 13 s, f = 3.68816. Structure annealed in 13 s, f = 4.82506. Structure annealed in 13 s, f = 34.9225. Structure annealed in 13 s, f = 3.84414. Structure annealed in 13 s, f = 4.13266. Structure annealed in 13 s, f = 7.86237. Structure annealed in 13 s, f = 8.27215. Structure annealed in 13 s, f = 3.22889. Structure annealed in 13 s, f = 35.9819. Structure annealed in 13 s, f = 4.24029. Structure annealed in 13 s, f = 6.37760. Structure annealed in 13 s, f = 17.5715. Structure annealed in 13 s, f = 7.48582. Structure annealed in 13 s, f = 3.67487. Structure annealed in 13 s, f = 4.32248. Structure annealed in 13 s, f = 12.3251. Structure annealed in 13 s, f = 3.55475. Structure annealed in 13 s, f = 3.20217. Structure annealed in 13 s, f = 9.98463. Structure annealed in 13 s, f = 4.86186. Structure annealed in 13 s, f = 4.52142. Structure annealed in 13 s, f = 3.28511. Structure annealed in 13 s, f = 3.94751. Structure annealed in 12 s, f = 3.54420. 100 structures finished in 132 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 2.94 9 5.9 0.35 0 0.3 0.14 1 3.3 0.40 0 31.2 4.46 2 2.95 10 6.1 0.33 0 0.3 0.14 1 3.3 0.38 0 28.2 4.66 3 2.99 11 6.1 0.39 0 0.3 0.14 1 2.9 0.39 1 33.5 5.82 4 3.05 9 5.9 0.42 0 0.3 0.13 2 3.4 0.28 1 18.1 5.50 5 3.20 10 6.8 0.36 0 0.3 0.14 1 4.3 0.24 2 31.6 6.60 6 3.20 9 6.4 0.39 0 0.3 0.14 1 3.9 0.42 0 25.7 4.20 7 3.23 10 7.3 0.47 0 0.3 0.14 2 4.1 0.30 1 29.4 5.21 8 3.23 9 6.4 0.35 0 0.3 0.14 1 3.2 0.41 3 34.1 5.81 9 3.27 13 6.5 0.39 0 0.3 0.14 1 3.2 0.39 0 26.6 4.69 10 3.27 10 6.9 0.37 0 0.3 0.13 1 4.3 0.40 0 31.4 4.58 11 3.29 12 6.6 0.41 0 0.3 0.13 2 2.9 0.32 0 19.3 4.14 12 3.32 10 7.5 0.46 0 0.3 0.12 1 4.4 0.32 2 24.0 5.85 13 3.36 13 6.6 0.37 0 0.3 0.13 2 3.6 0.25 2 28.0 6.06 14 3.53 15 7.7 0.39 0 0.3 0.14 5 3.8 0.32 0 16.3 4.35 15 3.54 13 6.9 0.47 0 0.3 0.13 1 4.1 0.26 2 28.3 6.78 16 3.54 11 7.5 0.46 0 0.3 0.14 2 4.3 0.31 0 21.6 4.26 17 3.55 11 7.4 0.54 0 0.3 0.13 2 3.1 0.26 2 25.3 5.59 18 3.55 14 7.7 0.37 0 0.3 0.14 1 3.7 0.38 0 36.1 4.43 19 3.58 14 7.7 0.34 0 0.3 0.13 1 4.1 0.42 0 29.0 4.31 20 3.67 14 7.0 0.35 0 0.3 0.14 2 5.0 0.32 1 20.5 5.47 Ave 3.31 11 6.9 0.40 0 0.3 0.14 2 3.7 0.34 1 26.9 5.14 +/- 0.22 2 0.6 0.05 0 0.0 0.00 1 0.6 0.06 1 5.4 0.81 Min 2.94 9 5.9 0.33 0 0.3 0.12 1 2.9 0.24 0 16.3 4.14 Max 3.67 15 7.7 0.54 0 0.3 0.14 5 5.0 0.42 3 36.1 6.78 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 32 19 1 4 (GLU- 40, VAL 84, GLU- 85, GLU- 90) 2 38 10 8 0 3 39 13 3 1 (GLN 89) 4 34 15 5 2 (GLU- 40, GLU- 85) 5 37 13 5 1 (GLU- 40) 6 33 15 6 2 (GLU- 40, VAL 84) 7 34 14 6 2 (VAL 84, GLU- 90) 8 39 12 3 2 (SER 88, GLU- 90) 9 34 19 3 0 10 33 18 3 2 (GLU- 90, GLU- 93) 11 39 13 1 3 (GLU- 40, GLU- 85, MET 98) 12 36 16 2 2 (VAL 84, GLU- 93) 13 34 20 2 0 14 36 14 5 1 (GLU- 40) 15 36 14 4 2 (GLU- 90, TYR 101) 16 32 16 5 3 (GLU- 85, SER 88, ARG+ 94) 17 34 18 3 1 (GLU- 90) 18 36 17 3 0 19 32 21 3 0 20 36 13 6 1 (ARG+ 94) all 63% 28% 7% 3% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Jan-2005 10:22:13