02-Feb-2005 18:29:34 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, 1810 peaks, 1140 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 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 302 1 -0.036 HB3 LYS+ 73 431 1 -0.074 HB3 LEU 50 471 1 -0.034 HA CYSZ 56 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 535 1 -0.035 QD2 LEU 82 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYSZ 56 667 1 -0.035 HB3 LEU 82 708 1 -0.051 HB3 PRO 46 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 15 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 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, 1140 peaks, 1140 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1140 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 384 of 1140 peaks, 384 of 1140 assignments selected. Calibration function: 3.00E+06 * 1/d**6 329 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 559 of 1140 peaks, 559 of 1140 assignments selected. 559 of 1140 peaks, 559 of 1140 assignments selected. Calibration function: 5.21E+05 * 1/d**4 425 upper limits added, 27 at lower, 81 at upper limit, average 4.44 A. Calibration class: methyl 197 of 1140 peaks, 197 of 1140 assignments selected. Calibration function: 1.74E+05 * 1/d**4 176 upper limits added, 2 at lower, 23 at upper limit, average 5.13 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 930 upper limits, 930 assignments. - bc019267: distance delete 930 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 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 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 14 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 405 of 545 peaks, 405 of 545 assignments selected. Calibration function: 8.00E+06 * 1/d**6 335 upper limits added, 0 at lower, 0 at upper limit, average 3.68 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: 1.39E+06 * 1/d**4 90 upper limits added, 0 at lower, 33 at upper limit, average 5.20 A. Calibration class: methyl 45 of 545 peaks, 45 of 545 assignments selected. Calibration function: 4.63E+05 * 1/d**4 45 upper limits added, 0 at lower, 16 at upper limit, average 5.84 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 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 HB3 LEU 50 1.315 1.241 0.074 1 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB3 LEU 82 1.789 1.754 0.035 2 QD2 LEU 82 0.931 0.905 0.035 2 HN VAL 84 7.736 7.742 0.032 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 14 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=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 115 peaks, 0 of 115 assignments selected. Calibration function: 9.50E+05 * 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: 1.65E+05 * 1/d**4 85 upper limits added, 4 at lower, 0 at upper limit, average 5.48 A. Calibration class: methyl 14 of 115 peaks, 14 of 115 assignments selected. Calibration function: 5.50E+04 * 1/d**4 14 upper limits added, 0 at lower, 0 at upper limit, average 5.86 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 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, 930 upper limits, 930 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 - 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 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 HB2 ARG+ 52 - QD TYR 59 20.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 9.75 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 HE1 HIS 51 - HB2 SER 63 2.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper 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 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 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 QB ALA 55 - HE1 HIS 75 2.00 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 - 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 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 HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 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 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 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 HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 75 - QD2 LEU 79 8.00 Upper HE1 HIS 75 - QD1 LEU 79 8.00 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 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 216 222 171 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 2.65177. Structure annealed in 12 s, f = 27.8105. Structure annealed in 13 s, f = 2.07188. Structure annealed in 13 s, f = 2.33391. Structure annealed in 13 s, f = 3.99562. Structure annealed in 13 s, f = 1.94505. Structure annealed in 13 s, f = 4.75002. Structure annealed in 13 s, f = 2.73065. Structure annealed in 13 s, f = 19.7466. Structure annealed in 13 s, f = 3.54858. Structure annealed in 13 s, f = 3.82464. Structure annealed in 13 s, f = 6.06292. Structure annealed in 13 s, f = 2.59341. Structure annealed in 13 s, f = 2.45895. Structure annealed in 13 s, f = 2.76315. Structure annealed in 13 s, f = 2.47765. Structure annealed in 13 s, f = 2.67361. Structure annealed in 13 s, f = 3.07572. Structure annealed in 12 s, f = 8.31842. Structure annealed in 12 s, f = 2.80237. Structure annealed in 13 s, f = 2.30855. Structure annealed in 13 s, f = 2.84339. Structure annealed in 13 s, f = 6.78505. Structure annealed in 13 s, f = 3.01444. Structure annealed in 13 s, f = 2.50937. Structure annealed in 13 s, f = 28.3088. Structure annealed in 13 s, f = 2.31016. Structure annealed in 13 s, f = 2.92627. Structure annealed in 14 s, f = 2.40728. Structure annealed in 13 s, f = 17.6562. Structure annealed in 13 s, f = 1.62298. Structure annealed in 13 s, f = 5.40486. Structure annealed in 13 s, f = 1.93782. Structure annealed in 13 s, f = 3.05519. Structure annealed in 13 s, f = 3.54482. Structure annealed in 13 s, f = 2.36288. Structure annealed in 12 s, f = 3.04781. Structure annealed in 12 s, f = 3.29389. Structure annealed in 13 s, f = 2.44066. Structure annealed in 13 s, f = 2.42286. Structure annealed in 13 s, f = 3.87113. Structure annealed in 13 s, f = 13.0679. Structure annealed in 13 s, f = 2.01389. Structure annealed in 13 s, f = 19.9005. Structure annealed in 13 s, f = 1.92189. Structure annealed in 13 s, f = 2.18438. Structure annealed in 13 s, f = 2.48392. Structure annealed in 13 s, f = 6.31809. Structure annealed in 13 s, f = 2.23219. Structure annealed in 13 s, f = 2.26667. Structure annealed in 13 s, f = 1.69347. Structure annealed in 13 s, f = 2.55748. Structure annealed in 13 s, f = 2.80711. Structure annealed in 13 s, f = 7.66307. Structure annealed in 12 s, f = 2.23454. Structure annealed in 12 s, f = 2.75506. Structure annealed in 13 s, f = 3.82333. Structure annealed in 13 s, f = 2.32696. Structure annealed in 13 s, f = 3.13838. Structure annealed in 13 s, f = 2.00043. Structure annealed in 13 s, f = 3.12002. Structure annealed in 13 s, f = 13.1685. Structure annealed in 13 s, f = 2.85564. Structure annealed in 13 s, f = 2.92366. Structure annealed in 13 s, f = 2.75349. Structure annealed in 13 s, f = 21.0367. Structure annealed in 13 s, f = 2.15625. Structure annealed in 13 s, f = 5.69068. Structure annealed in 13 s, f = 2.49509. Structure annealed in 13 s, f = 2.83854. Structure annealed in 13 s, f = 2.19647. Structure annealed in 13 s, f = 2.61137. Structure annealed in 12 s, f = 19.1259. Structure annealed in 12 s, f = 3.66635. Structure annealed in 13 s, f = 2.86487. Structure annealed in 13 s, f = 2.43389. Structure annealed in 13 s, f = 21.6968. Structure annealed in 13 s, f = 28.9697. Structure annealed in 13 s, f = 2.87611. Structure annealed in 13 s, f = 20.0367. Structure annealed in 13 s, f = 26.5891. Structure annealed in 13 s, f = 2.91771. Structure annealed in 13 s, f = 1.92834. Structure annealed in 13 s, f = 2.98301. Structure annealed in 13 s, f = 3.56762. Structure annealed in 13 s, f = 3.20493. Structure annealed in 13 s, f = 1.93690. Structure annealed in 13 s, f = 2.21919. Structure annealed in 13 s, f = 3.25908. Structure annealed in 13 s, f = 4.69184. Structure annealed in 12 s, f = 2.44670. Structure annealed in 12 s, f = 2.95374. Structure annealed in 13 s, f = 2.41568. Structure annealed in 13 s, f = 2.61054. Structure annealed in 13 s, f = 2.28052. Structure annealed in 13 s, f = 2.47911. Structure annealed in 13 s, f = 2.58679. Structure annealed in 13 s, f = 2.01836. Structure annealed in 13 s, f = 7.92083. Structure annealed in 13 s, f = 2.91312. 100 structures finished in 145 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 1.62 2 4.0 0.28 0 0.4 0.10 0 1.9 0.08 0 30.1 4.45 2 1.69 2 3.7 0.37 0 0.4 0.11 0 1.6 0.12 0 27.6 4.17 3 1.92 4 3.9 0.39 0 0.3 0.11 0 2.1 0.19 0 23.0 4.91 4 1.93 2 5.0 0.37 0 0.4 0.10 0 2.4 0.11 1 29.7 6.33 5 1.94 5 4.5 0.39 0 0.4 0.10 0 2.0 0.15 0 34.8 4.57 6 1.94 3 4.3 0.35 0 0.3 0.12 2 1.9 0.21 0 22.7 4.70 7 1.95 3 5.4 0.37 0 0.4 0.10 0 2.2 0.13 0 27.8 4.24 8 2.00 6 3.6 0.33 0 0.3 0.11 2 2.0 0.24 1 25.3 5.52 9 2.01 5 5.3 0.32 0 0.4 0.10 0 2.1 0.16 0 26.0 3.60 10 2.02 4 4.5 0.42 0 0.4 0.12 0 2.4 0.15 0 27.6 4.39 11 2.07 5 4.6 0.51 0 0.4 0.10 0 2.5 0.13 0 31.7 4.28 12 2.16 5 5.0 0.28 0 0.4 0.11 0 3.3 0.14 0 34.4 4.75 13 2.18 3 4.7 0.33 0 0.3 0.11 2 2.6 0.23 1 25.7 5.16 14 2.20 6 4.8 0.29 0 0.3 0.11 0 2.3 0.19 0 17.4 4.60 15 2.22 5 5.3 0.37 0 0.3 0.11 1 2.2 0.21 1 24.2 5.99 16 2.23 3 5.2 0.30 0 0.4 0.10 1 3.3 0.24 2 40.7 6.60 17 2.23 5 5.4 0.31 0 0.4 0.11 0 3.1 0.17 1 30.7 5.26 18 2.27 4 4.3 0.46 0 0.3 0.12 2 2.0 0.25 1 26.9 5.11 19 2.28 6 6.4 0.42 0 0.4 0.11 0 2.2 0.10 1 30.2 5.18 20 2.31 5 4.6 0.40 0 0.3 0.12 3 2.3 0.22 2 34.0 6.21 Ave 2.06 4 4.7 0.36 0 0.4 0.11 1 2.3 0.17 1 28.5 5.00 +/- 0.19 1 0.7 0.06 0 0.0 0.01 1 0.5 0.05 1 5.0 0.78 Min 1.62 2 3.6 0.28 0 0.3 0.10 0 1.6 0.08 0 17.4 3.60 Max 2.31 6 6.4 0.51 0 0.4 0.12 3 3.3 0.25 2 40.7 6.60 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 31 18 5 2 (GLU- 90, ARG+ 94) 2 36 17 3 0 3 40 11 3 2 (VAL 84, ARG+ 94) 4 31 18 5 2 (GLU- 40, TYR 101) 5 39 12 3 2 (GLU- 40, TYR 101) 6 33 15 5 3 (GLU- 85, TYR 87, GLU- 90) 7 33 19 2 2 (GLU- 85, GLN 89) 8 34 19 1 2 (GLU- 40, GLU- 90) 9 35 13 5 3 (LEU 50, GLU- 85, MET 98) 10 41 13 1 1 (GLU- 90) 11 36 16 2 2 (GLU- 90, SER 100) 12 31 17 3 5 (GLU- 40, VAL 84, GLU- 85, MET 98, TYR 101) 13 36 15 3 2 (GLU- 90, SER 100) 14 33 16 6 1 (GLU- 40) 15 33 14 7 2 (VAL 84, GLU- 85) 16 30 18 5 3 (GLU- 85, SER 88, GLU- 90) 17 36 19 1 0 18 35 16 4 1 (GLU- 90) 19 33 16 4 3 (GLU- 40, VAL 84, GLU- 85) 20 43 9 3 1 (MET 98) all 62% 28% 6% 3% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 02-Feb-2005 18:32:46