04-Feb-2005 16:41:33 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, 681 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. Peak list "c13no.peaks" read, 1816 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 50.947 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 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 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 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 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 36 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 681 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, 548 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 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, 681 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 235 not found in chemical shift list. Peak list "c13noar.peaks" read, 231 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, 681 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, 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 50.947 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 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 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 13 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 386 of 1140 peaks, 386 of 1140 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 1140 peaks, 552 of 1140 assignments selected. 552 of 1140 peaks, 552 of 1140 assignments selected. Calibration function: 5.21E+05 * 1/d**4 421 upper limits added, 26 at lower, 82 at upper limit, average 4.44 A. Calibration class: methyl 202 of 1140 peaks, 202 of 1140 assignments selected. Calibration function: 1.74E+05 * 1/d**4 182 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, 934 upper limits, 934 assignments. - bc019267: distance delete 934 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, 548 peaks, 548 assignments. - bc019267: peaks set volume=abs(volume) Volume of 548 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 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 407 of 548 peaks, 407 of 548 assignments selected. Calibration function: 8.00E+06 * 1/d**6 337 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 96 of 548 peaks, 96 of 548 assignments selected. 96 of 548 peaks, 96 of 548 assignments selected. Calibration function: 1.39E+06 * 1/d**4 91 upper limits added, 0 at lower, 33 at upper limit, average 5.20 A. Calibration class: methyl 45 of 548 peaks, 45 of 548 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, 473 upper limits, 473 assignments. - bc019267: distance delete 473 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 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 *** WARNING: Assignment of peak 235 not found in chemical shift list. Peak list "./c13noar.peaks" read, 114 peaks, 114 assignments. - bc019267: peaks set volume=abs(volume) Volume of 114 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 114 peaks, 0 of 114 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 100 of 114 peaks, 100 of 114 assignments selected. 100 of 114 peaks, 100 of 114 assignments selected. Calibration function: 1.65E+05 * 1/d**4 84 upper limits added, 4 at lower, 0 at upper limit, average 5.48 A. Calibration class: methyl 14 of 114 peaks, 14 of 114 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, 98 upper limits, 98 assignments. - bc019267: distance delete 98 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 934 upper limits, 934 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 473 upper limits, 473 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 98 upper limits, 98 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: 744 - 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 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 8.00 Upper HA PHE 70 - HB2 HIS 75 8.00 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 HB2 CYSZ 56 - HE1 HIS 69 6.00 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 HD3 ARG+ 52 - QE TYR 59 20.50 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 11.75 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 HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QE TYR 59 6.00 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 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 HB3 CYS- 53 - HN ARG+ 58 7.25 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 PHE 41 - QD1 LEU 50 5.00 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 QD1 ILE 61 - HD21 ASN 65 13.50 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 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 HG13 ILE 61 - HD22 ASN 65 13.50 Upper HG12 ILE 61 - HD22 ASN 65 13.50 Upper QD1 ILE 61 - HD22 ASN 65 13.50 Upper QD PHE 70 - HE1 HIS 75 8.00 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA1 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 11.50 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 70 - HE1 HIS 75 8.00 Upper QE PHE 60 - HN LEU 66 12.75 Upper HB2 CYS- 53 - QE PHE 60 12.00 Upper HB3 CYS- 53 - QE PHE 60 12.00 Upper QE PHE 60 - HG LEU 66 12.75 Upper HG LEU 66 - QD PHE 70 11.75 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HD2 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 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 QD1 LEU 45 - QE 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 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 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 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 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 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 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 217 215 180 132 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.90464. Structure annealed in 12 s, f = 4.17688. Structure annealed in 12 s, f = 2.28303. Structure annealed in 12 s, f = 5.37180. Structure annealed in 12 s, f = 1.41628. Structure annealed in 13 s, f = 1.82298. Structure annealed in 12 s, f = 3.58783. Structure annealed in 13 s, f = 1.92083. Structure annealed in 13 s, f = 2.20105. Structure annealed in 12 s, f = 4.11982. Structure annealed in 12 s, f = 3.80460. Structure annealed in 13 s, f = 2.38406. Structure annealed in 13 s, f = 2.16965. Structure annealed in 12 s, f = 2.72175. Structure annealed in 12 s, f = 2.37748. Structure annealed in 13 s, f = 2.21521. Structure annealed in 12 s, f = 2.35117. Structure annealed in 12 s, f = 5.63457. Structure annealed in 12 s, f = 2.00271. Structure annealed in 12 s, f = 2.21630. Structure annealed in 13 s, f = 3.12689. Structure annealed in 12 s, f = 5.35370. Structure annealed in 13 s, f = 1.53575. Structure annealed in 13 s, f = 1.87794. Structure annealed in 13 s, f = 16.1506. Structure annealed in 11 s, f = 4.91928. Structure annealed in 12 s, f = 1.74708. Structure annealed in 13 s, f = 1.23815. Structure annealed in 13 s, f = 2.18097. Structure annealed in 12 s, f = 2.05239. Structure annealed in 13 s, f = 1.49826. Structure annealed in 12 s, f = 2.46301. Structure annealed in 12 s, f = 1.89868. Structure annealed in 13 s, f = 1.40090. Structure annealed in 13 s, f = 5.48040. Structure annealed in 13 s, f = 2.20574. Structure annealed in 13 s, f = 2.07870. Structure annealed in 13 s, f = 1.73954. Structure annealed in 12 s, f = 2.09219. Structure annealed in 13 s, f = 1.56246. Structure annealed in 12 s, f = 2.95172. Structure annealed in 13 s, f = 2.23611. Structure annealed in 13 s, f = 1.96258. Structure annealed in 12 s, f = 3.59642. Structure annealed in 13 s, f = 1.99169. Structure annealed in 13 s, f = 2.68490. Structure annealed in 13 s, f = 2.06431. Structure annealed in 13 s, f = 2.16751. Structure annealed in 13 s, f = 3.46514. Structure annealed in 13 s, f = 3.74018. Structure annealed in 11 s, f = 2.39909. Structure annealed in 12 s, f = 1.94277. Structure annealed in 13 s, f = 3.14915. Structure annealed in 12 s, f = 3.22788. Structure annealed in 12 s, f = 1.72212. Structure annealed in 12 s, f = 2.34630. Structure annealed in 13 s, f = 1.69509. Structure annealed in 12 s, f = 2.92464. Structure annealed in 12 s, f = 2.38843. Structure annealed in 12 s, f = 1.53002. Structure annealed in 12 s, f = 1.65100. Structure annealed in 13 s, f = 2.17141. Structure annealed in 12 s, f = 2.94944. Structure annealed in 13 s, f = 1.67300. Structure annealed in 12 s, f = 4.00614. Structure annealed in 13 s, f = 4.67808. Structure annealed in 12 s, f = 2.76378. Structure annealed in 13 s, f = 1.64086. Structure annealed in 12 s, f = 3.72895. Structure annealed in 13 s, f = 2.11458. Structure annealed in 13 s, f = 3.18828. Structure annealed in 12 s, f = 4.52460. Structure annealed in 13 s, f = 3.60785. Structure annealed in 13 s, f = 2.80879. Structure annealed in 13 s, f = 3.13471. Structure annealed in 12 s, f = 2.22509. Structure annealed in 12 s, f = 1.98975. Structure annealed in 12 s, f = 9.81020. Structure annealed in 12 s, f = 2.36873. Structure annealed in 12 s, f = 3.72240. Structure annealed in 12 s, f = 1.57131. Structure annealed in 12 s, f = 1.95811. Structure annealed in 12 s, f = 2.10513. Structure annealed in 12 s, f = 9.89193. Structure annealed in 12 s, f = 11.6816. Structure annealed in 12 s, f = 4.49422. Structure annealed in 12 s, f = 3.75533. Structure annealed in 12 s, f = 2.16228. Structure annealed in 12 s, f = 2.16598. Structure annealed in 12 s, f = 3.84705. Structure annealed in 12 s, f = 2.25374. Structure annealed in 13 s, f = 1.57447. Structure annealed in 12 s, f = 18.9953. Structure annealed in 12 s, f = 2.49114. Structure annealed in 13 s, f = 1.88776. Structure annealed in 13 s, f = 20.5774. Structure annealed in 12 s, f = 1.83610. Structure annealed in 13 s, f = 3.68762. Structure annealed in 13 s, f = 1.75492. Structure annealed in 13 s, f = 2.65530. 100 structures finished in 54 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 1.24 2 3.0 0.22 0 0.3 0.08 0 1.2 0.11 0 2.9 0.70 2 1.40 3 3.4 0.25 0 0.3 0.09 0 1.6 0.10 0 4.1 0.85 3 1.42 4 3.6 0.25 0 0.3 0.09 0 1.4 0.11 0 6.5 1.92 4 1.50 3 3.3 0.40 0 0.3 0.08 0 1.4 0.11 0 4.6 1.41 5 1.53 3 3.5 0.42 0 0.3 0.08 0 1.5 0.12 0 4.9 4.18 6 1.54 3 3.8 0.25 0 0.3 0.09 0 2.0 0.13 0 8.0 1.45 7 1.56 3 3.9 0.37 0 0.3 0.09 0 2.2 0.11 0 3.2 0.69 8 1.57 4 4.1 0.30 0 0.3 0.09 0 2.1 0.12 0 7.4 2.19 9 1.57 2 4.2 0.22 0 0.3 0.09 0 2.2 0.19 0 8.2 1.39 10 1.64 4 4.1 0.29 0 0.3 0.09 0 1.6 0.19 0 9.5 4.70 11 1.65 4 4.5 0.33 0 0.3 0.09 0 1.3 0.12 0 5.5 3.44 12 1.67 3 4.2 0.32 0 0.3 0.09 0 2.3 0.17 0 15.3 2.97 13 1.70 5 4.9 0.27 0 0.3 0.09 1 1.9 0.22 0 8.6 4.12 14 1.72 3 4.4 0.32 0 0.3 0.09 0 1.9 0.17 0 5.5 1.36 15 1.74 7 4.6 0.38 0 0.3 0.09 0 1.8 0.14 0 6.1 3.88 16 1.75 5 4.7 0.37 0 0.3 0.09 0 1.7 0.16 0 5.6 1.07 17 1.75 5 4.0 0.38 0 0.4 0.09 0 2.1 0.13 0 13.4 4.45 18 1.82 6 5.1 0.37 0 0.3 0.09 0 1.8 0.13 0 8.2 2.06 19 1.84 3 4.7 0.30 0 0.3 0.09 1 2.4 0.21 0 1.9 0.69 20 1.88 5 4.7 0.52 0 0.4 0.09 0 1.5 0.12 0 18.5 3.02 Ave 1.62 4 4.1 0.33 0 0.3 0.09 0 1.8 0.14 0 7.4 2.33 +/- 0.16 1 0.6 0.07 0 0.0 0.00 0 0.3 0.04 0 4.1 1.36 Min 1.24 2 3.0 0.22 0 0.3 0.08 0 1.2 0.10 0 1.9 0.69 Max 1.88 7 5.1 0.52 0 0.4 0.09 1 2.4 0.22 0 18.5 4.70 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 33 19 4 0 2 35 16 4 1 (GLN 89) 3 36 16 4 0 4 36 16 3 1 (GLU- 85) 5 35 16 5 0 6 36 15 4 1 (SER 100) 7 34 15 3 4 (GLU- 40, PHE 41, GLN 89, TYR 101) 8 36 16 4 0 9 34 17 3 2 (PHE 41, GLN 89) 10 38 12 4 2 (ARG+ 94, SER 100) 11 37 16 3 0 12 35 17 3 1 (GLU- 85) 13 34 19 3 0 14 36 15 3 2 (ASN 38, GLU- 85) 15 35 16 4 1 (PHE 41) 16 36 12 7 1 (MET 98) 17 36 17 3 0 18 33 18 5 0 19 36 14 5 1 (ASN 38) 20 33 18 4 1 (MET 98) all 63% 29% 7% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 04-Feb-2005 16:44:01