05-Feb-2005 07:36:39 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, 685 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1805 not found in chemical shift list. *** WARNING: Assignment of peak 1810 not found in chemical shift list. *** WARNING: Assignment of peak 1813 not found in chemical shift list. *** WARNING: Assignment of peak 1814 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2043. Peak list "c13no.peaks" read, 1815 peaks, 1139 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 50.947 0.816 6 HB3 PRO 37 1.983 1.986 0.324 7 HD3 PRO 37 3.897 3.897 0.037 9 HB3 PRO 43 2.027 2.026 0.288 8 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 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 QD2 LEU 82 0.931 0.887 0.044 2 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.241 0.033 4 HB3 GLU- 85 1.752 1.902 0.157 5 13 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 2197 2 0.139 HB3 GLU- 85 2263 2 0.033 HB3 LYS+ 77 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 0.062 HB3 ARG+ 78 2337 2 0.062 HB3 ARG+ 78 2346 1 -0.037 HD3 PRO 37 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 2490 1 -0.039 HB VAL 84 2502 3 -0.810 CD PRO 37 2506 1 0.040 HB3 LYS+ 77 2506 2 0.033 HB3 LYS+ 77 39 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 685 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "n15no.peaks" read, 1002 peaks, 554 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 10 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 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 96 203 1 -0.031 HA GLN 89 302 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 16 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 685 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 234 peaks, 131 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CZ PHE 41 128.424 131.044 2.620 2 HZ PHE 41 5.880 7.294 1.414 2 HB2 PRO 43 2.347 2.319 0.036 2 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 6 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 46 129 1 -0.036 HB2 PRO 43 142 2 1.414 HZ PHE 41 142 3 2.620 CZ PHE 41 145 2 1.414 HZ PHE 41 145 3 2.620 CZ PHE 41 269 1 0.039 HB2 CYSZ 56 8 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 685 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 1136 not found in chemical shift list. *** WARNING: Assignment of peak 1805 not found in chemical shift list. *** WARNING: Assignment of peak 1810 not found in chemical shift list. *** WARNING: Assignment of peak 1813 not found in chemical shift list. *** WARNING: Assignment of peak 1814 not found in chemical shift list. Peak list "./c13no.peaks" read, 1138 peaks, 1138 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1138 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.947 0.816 6 HD3 PRO 37 3.897 3.897 0.037 9 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 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 QD2 LEU 82 0.931 0.887 0.044 2 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 5 12 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 386 of 1138 peaks, 386 of 1138 assignments selected. Calibration function: 3.00E+06 * 1/d**6 331 upper limits added, 3 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 552 of 1138 peaks, 552 of 1138 assignments selected. 552 of 1138 peaks, 552 of 1138 assignments selected. Calibration function: 5.21E+05 * 1/d**4 420 upper limits added, 26 at lower, 83 at upper limit, average 4.47 A. Calibration class: methyl 200 of 1138 peaks, 200 of 1138 assignments selected. Calibration function: 1.74E+05 * 1/d**4 181 upper limits added, 1 at lower, 23 at upper limit, average 5.18 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 932 upper limits, 932 assignments. - bc019267: distance delete 932 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 613. *** WARNING: Assignment of peak 944 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1537. Peak list "./n15no.peaks" read, 551 peaks, 551 assignments. - bc019267: peaks set volume=abs(volume) Volume of 551 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 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 408 of 551 peaks, 408 of 551 assignments selected. Calibration function: 8.00E+06 * 1/d**6 338 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 98 of 551 peaks, 98 of 551 assignments selected. 98 of 551 peaks, 98 of 551 assignments selected. Calibration function: 1.39E+06 * 1/d**4 93 upper limits added, 0 at lower, 36 at upper limit, average 5.26 A. Calibration class: methyl 45 of 551 peaks, 45 of 551 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, 476 upper limits, 476 assignments. - bc019267: distance delete 476 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 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 131 peaks, 131 assignments. - bc019267: peaks set volume=abs(volume) Volume of 131 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 131 peaks, 0 of 131 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 115 of 131 peaks, 115 of 131 assignments selected. 115 of 131 peaks, 115 of 131 assignments selected. Calibration function: 1.65E+05 * 1/d**4 97 upper limits added, 6 at lower, 0 at upper limit, average 5.50 A. Calibration class: methyl 16 of 131 peaks, 16 of 131 assignments selected. Calibration function: 5.50E+04 * 1/d**4 16 upper limits added, 0 at lower, 0 at upper limit, average 6.06 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 113 upper limits, 113 assignments. - bc019267: distance delete 113 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 932 upper limits, 932 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 476 upper limits, 476 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 113 upper limits, 113 assignments. - bc019267: read upl zinc.upl append Distance constraint file "zinc.upl" read, 4 upper limits, 4 assignments. - bc019267: read lol zinc.lol append Distance constraint file "zinc.lol" read, 4 upper limits, 4 assignments. - bc019267: distance modify Number of modified constraints: 739 - bc019267: distance check Distance constraint Score Upper HB3 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 7.00 Upper HA PHE 70 - HB2 HIS 75 7.00 Upper HG12 ILE 61 - HD22 ASN 65 13.50 Upper HG13 ILE 61 - HD22 ASN 65 13.50 Upper HG12 ILE 61 - HD21 ASN 65 13.50 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 HB2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 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 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QD TYR 59 6.00 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 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 - HZ PHE 70 6.00 Upper HB2 CYS- 53 - HN ARG+ 58 7.25 Upper HB3 CYS- 53 - QE PHE 60 12.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.25 Upper HB2 CYS- 53 - QE PHE 70 6.00 Upper HB3 CYS- 53 - QE PHE 70 6.00 Upper HA PHE 70 - HD2 HIS 75 7.00 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 QD2 LEU 45 - HA1 GLY 49 14.25 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper QD1 ILE 61 - HD22 ASN 65 13.50 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 QB ALA 55 - HE1 HIS 75 1.00 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HA ARG+ 52 - HN PHE 60 13.50 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 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 QD1 ILE 61 - HD21 ASN 65 13.50 Upper QE PHE 70 - HE1 HIS 75 7.00 Upper QD PHE 70 - HE1 HIS 75 7.00 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 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 11.50 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 6.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 12.75 Upper HB2 CYS- 53 - QE PHE 60 12.00 Upper QE PHE 60 - HG LEU 66 12.75 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB3 CYS- 53 - HZ PHE 70 6.00 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 HB3 CYS- 53 - HZ PHE 60 12.00 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper QD1 LEU 45 - QD TYR 59 14.50 Upper QE TYR 87 - QB ALA 92 2.25 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 2.25 Upper ZN CYSZ 56 - NE2 HIS 69 3.00 Upper ZN CYSZ 56 - NE2 HIS 75 0.50 Lower ZN CYSZ 56 - NE2 HIS 69 3.00 Lower ZN CYSZ 56 - NE2 HIS 75 0.50 Upper QB PHE 41 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 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 8.00 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 6.00 Upper QB CYS- 53 - HZ PHE 70 6.00 Upper QB CYSZ 56 - HE1 HIS 69 4.00 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 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HA PHE 70 - QB HIS 75 7.00 Upper QB PHE 70 - QB HIS 75 7.00 Upper QB PHE 70 - HD2 HIS 75 7.00 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 2.50 Upper QE LYS+ 73 - QG LYS+ 77 2.50 Upper HD2 HIS 75 - QQD LEU 79 8.00 Upper HE1 HIS 75 - QQD LEU 79 8.00 Upper QD TYR 87 - QB GLU- 91 2.50 Upper QE TYR 87 - QB GLU- 91 2.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 735 upper limits, 735 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 222 218 178 121 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.629790. Structure annealed in 13 s, f = 0.406242. Structure annealed in 13 s, f = 0.477813. Structure annealed in 13 s, f = 0.226687. Structure annealed in 12 s, f = 1.16321. Structure annealed in 13 s, f = 0.477121. Structure annealed in 13 s, f = 0.557522. Structure annealed in 13 s, f = 1.06830. Structure annealed in 13 s, f = 0.528742. Structure annealed in 12 s, f = 0.855935. Structure annealed in 13 s, f = 0.355566. Structure annealed in 12 s, f = 1.46979. Structure annealed in 12 s, f = 1.43076. Structure annealed in 13 s, f = 0.465416. Structure annealed in 12 s, f = 1.50222. Structure annealed in 13 s, f = 0.279947. Structure annealed in 12 s, f = 0.781289. Structure annealed in 13 s, f = 7.54962. Structure annealed in 12 s, f = 1.55903. Structure annealed in 13 s, f = 0.224955. Structure annealed in 12 s, f = 4.00111. Structure annealed in 12 s, f = 2.87468. Structure annealed in 13 s, f = 0.867941. Structure annealed in 13 s, f = 1.07570. Structure annealed in 13 s, f = 0.739660. Structure annealed in 12 s, f = 0.678424. Structure annealed in 12 s, f = 0.633909. Structure annealed in 13 s, f = 0.242782. Structure annealed in 12 s, f = 4.34226. Structure annealed in 13 s, f = 0.552049. Structure annealed in 13 s, f = 0.446979. Structure annealed in 13 s, f = 0.503840. Structure annealed in 12 s, f = 1.30074. Structure annealed in 12 s, f = 0.488078. Structure annealed in 13 s, f = 0.664442. Structure annealed in 12 s, f = 0.811326. Structure annealed in 13 s, f = 0.818102. Structure annealed in 13 s, f = 0.266363. Structure annealed in 12 s, f = 1.38250. Structure annealed in 13 s, f = 0.639708. Structure annealed in 12 s, f = 0.856423. Structure annealed in 13 s, f = 15.0648. Structure annealed in 13 s, f = 0.589036. Structure annealed in 12 s, f = 0.367746. Structure annealed in 13 s, f = 0.724524. Structure annealed in 13 s, f = 0.367657. Structure annealed in 12 s, f = 0.736064. Structure annealed in 12 s, f = 0.664884. Structure annealed in 13 s, f = 0.846480. Structure annealed in 13 s, f = 0.472941. Structure annealed in 12 s, f = 0.338814. Structure annealed in 12 s, f = 0.534394. Structure annealed in 12 s, f = 0.890981. Structure annealed in 12 s, f = 1.13933. Structure annealed in 12 s, f = 0.920365. Structure annealed in 13 s, f = 0.304149. Structure annealed in 13 s, f = 0.435986. Structure annealed in 12 s, f = 0.864776. Structure annealed in 12 s, f = 0.873509. Structure annealed in 13 s, f = 0.491353. Structure annealed in 12 s, f = 0.543391. Structure annealed in 13 s, f = 0.507513. Structure annealed in 12 s, f = 0.490859. Structure annealed in 13 s, f = 0.301836. Structure annealed in 13 s, f = 0.437765. Structure annealed in 13 s, f = 0.568428. Structure annealed in 12 s, f = 1.13421. Structure annealed in 12 s, f = 2.01523. Structure annealed in 13 s, f = 1.42232. Structure annealed in 13 s, f = 1.31047. Structure annealed in 13 s, f = 0.402366. Structure annealed in 12 s, f = 8.94998. Structure annealed in 13 s, f = 0.857576. Structure annealed in 12 s, f = 0.646450. Structure annealed in 13 s, f = 0.786145. Structure annealed in 12 s, f = 0.590987. Structure annealed in 12 s, f = 1.22783. Structure annealed in 12 s, f = 1.25551. Structure annealed in 12 s, f = 0.480938. Structure annealed in 13 s, f = 0.434236. Structure annealed in 13 s, f = 0.240496. Structure annealed in 13 s, f = 0.989635. Structure annealed in 12 s, f = 0.434093. Structure annealed in 13 s, f = 0.770630. Structure annealed in 13 s, f = 0.397640. Structure annealed in 12 s, f = 1.13503. Structure annealed in 13 s, f = 0.705221. Structure annealed in 12 s, f = 0.340876. Structure annealed in 12 s, f = 0.736667. Structure annealed in 12 s, f = 1.15802. Structure annealed in 12 s, f = 1.11694. Structure annealed in 12 s, f = 22.3897. Structure annealed in 13 s, f = 0.603464. Structure annealed in 13 s, f = 1.01680. Structure annealed in 13 s, f = 0.357009. Structure annealed in 13 s, f = 0.521806. Structure annealed in 13 s, f = 0.357226. Structure annealed in 13 s, f = 0.729029. Structure annealed in 13 s, f = 0.250345. Structure annealed in 13 s, f = 0.498679. 100 structures finished in 53 s (0 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 0.22 0 1.8 0.17 0 0.0 0.00 0 0.9 0.04 0 12.0 2.03 2 0.23 0 2.0 0.15 0 0.0 0.00 0 1.2 0.07 0 6.5 1.86 3 0.24 1 2.5 0.20 0 0.0 0.00 0 1.0 0.05 0 6.3 1.70 4 0.24 0 1.9 0.19 0 0.0 0.00 0 1.0 0.09 0 6.2 1.59 5 0.25 0 1.5 0.18 0 0.0 0.00 0 1.0 0.14 0 5.8 2.84 6 0.27 0 2.5 0.16 0 0.0 0.00 0 1.1 0.07 0 2.1 0.64 7 0.28 0 1.9 0.17 0 0.0 0.00 0 1.1 0.12 0 6.0 0.73 8 0.30 1 2.2 0.21 0 0.0 0.00 0 1.2 0.12 0 6.0 1.23 9 0.30 0 2.2 0.19 0 0.0 0.00 0 1.2 0.11 0 6.4 1.31 10 0.34 1 2.2 0.29 0 0.0 0.00 0 1.0 0.11 0 7.5 1.40 11 0.34 1 2.1 0.37 0 0.0 0.00 0 0.7 0.11 0 2.6 1.04 12 0.36 1 2.3 0.37 0 0.0 0.00 0 0.9 0.09 0 6.1 1.51 13 0.36 2 2.2 0.37 0 0.0 0.00 0 1.1 0.09 0 5.1 0.74 14 0.36 1 2.2 0.27 0 0.0 0.00 0 1.1 0.14 0 5.0 0.75 15 0.37 1 2.3 0.29 0 0.0 0.01 0 1.2 0.13 0 7.1 1.16 16 0.37 0 2.5 0.18 0 0.0 0.00 0 1.3 0.13 0 3.2 1.44 17 0.40 1 2.1 0.31 0 0.0 0.00 0 1.3 0.10 0 10.7 2.25 18 0.40 2 2.3 0.26 0 0.0 0.00 0 1.2 0.11 0 7.8 1.28 19 0.41 3 2.3 0.25 0 0.0 0.00 0 1.2 0.11 0 2.8 0.55 20 0.43 1 2.4 0.27 0 0.0 0.00 1 1.2 0.23 0 6.8 1.28 Ave 0.32 1 2.2 0.24 0 0.0 0.00 0 1.1 0.11 0 6.1 1.37 +/- 6.42E-02 1 0.2 0.07 0 0.0 0.00 0 0.1 0.04 0 2.4 0.56 Min 0.22 0 1.5 0.15 0 0.0 0.00 0 0.7 0.04 0 2.1 0.55 Max 0.43 3 2.5 0.37 0 0.0 0.01 1 1.3 0.23 0 12.0 2.84 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 16 2 1 (GLU- 90) 2 36 15 4 1 (ARG+ 94) 3 39 10 3 4 (SER 88, GLN 89, GLU- 90, ARG+ 94) 4 35 19 2 0 5 33 18 4 1 (SER 100) 6 37 13 3 3 (VAL 84, ARG+ 94, SER 100) 7 38 14 4 0 8 35 16 3 2 (SER 83, TYR 101) 9 38 12 6 0 10 40 11 3 2 (SER 83, GLN 89) 11 39 14 3 0 12 38 15 2 1 (TYR 101) 13 35 19 2 0 14 38 15 2 1 (SER 100) 15 37 18 1 0 16 35 18 3 0 17 33 19 4 0 18 32 19 2 3 (SER 83, GLU- 85, ARG+ 94) 19 35 16 3 2 (VAL 84, SER 100) 20 36 18 2 0 all 65% 28% 5% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Feb-2005 07:39:03