06-Feb-2005 15:23:31 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. *** WARNING: Inconsistent heavy atom assignment for peak 2526. *** WARNING: Inconsistent heavy atom assignment for peak 2528. Peak list "c13no.peaks" read, 1826 peaks, 1156 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 HB2 TYR 59 2.955 2.937 0.030 13 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 HB3 LEU 82 1.789 1.777 0.036 8 QD2 LEU 82 0.902 0.901 0.030 14 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 15 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 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 1361 1 -0.030 QD2 LEU 82 1457 2 0.062 HB3 ARG+ 78 1514 1 0.032 QE PHE 70 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 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 2529 1 -0.036 HB3 LEU 82 40 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 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 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 96 203 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 82 554 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, 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, 1155 peaks, 1155 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1155 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 HB2 TYR 59 2.955 2.937 0.030 12 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 HB3 LEU 82 1.789 1.777 0.036 8 QD2 LEU 82 0.902 0.895 0.030 12 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 14 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 388 of 1155 peaks, 388 of 1155 assignments selected. Calibration function: 3.00E+06 * 1/d**6 333 upper limits added, 3 at lower, 1 at upper limit, average 3.55 A. Calibration class: side-chain 558 of 1155 peaks, 558 of 1155 assignments selected. 558 of 1155 peaks, 558 of 1155 assignments selected. Calibration function: 5.21E+05 * 1/d**4 425 upper limits added, 26 at lower, 84 at upper limit, average 4.47 A. Calibration class: methyl 209 of 1155 peaks, 209 of 1155 assignments selected. Calibration function: 1.74E+05 * 1/d**4 190 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, 948 upper limits, 948 assignments. - bc019267: distance delete 948 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, 554 peaks, 554 assignments. - bc019267: peaks set volume=abs(volume) Volume of 554 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 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 14 shifts with spread larger than tolerance. - bc019267: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 410 of 554 peaks, 410 of 554 assignments selected. Calibration function: 8.00E+06 * 1/d**6 340 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 99 of 554 peaks, 99 of 554 assignments selected. 99 of 554 peaks, 99 of 554 assignments selected. Calibration function: 1.39E+06 * 1/d**4 94 upper limits added, 0 at lower, 36 at upper limit, average 5.26 A. Calibration class: methyl 45 of 554 peaks, 45 of 554 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, 479 upper limits, 479 assignments. - bc019267: distance delete 479 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 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 14 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, 948 upper limits, 948 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 479 upper limits, 479 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, 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: 764 - 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 8.00 Upper HA PHE 70 - HB2 HIS 75 8.00 Upper HG12 ILE 61 - HD22 ASN 65 18.50 Upper HG13 ILE 61 - HB3 ASN 65 18.50 Upper HG12 ILE 61 - HD21 ASN 65 18.50 Upper HG13 ILE 61 - HD21 ASN 65 18.50 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 - QD TYR 59 20.50 Upper HB2 ARG+ 52 - QE TYR 59 20.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG2 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 HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 CYS- 53 - HG LEU 66 10.00 Upper HB3 CYS- 53 - HG LEU 66 10.00 Upper HB2 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - QE PHE 60 12.00 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 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HG12 ILE 61 - HB3 ASN 65 18.50 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 6.75 Upper HD3 ARG+ 78 - QD2 LEU 82 6.75 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 HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 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 - 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 - HD22 ASN 65 18.50 Upper QD1 ILE 61 - HD21 ASN 65 18.50 Upper QD1 ILE 61 - HD22 ASN 65 18.50 Upper QE PHE 70 - HE1 HIS 75 8.00 Upper HZ PHE 60 - HE1 HIS 69 2.00 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 14.00 Upper QD PHE 60 - HB2 ASN 65 14.00 Upper QD PHE 60 - HB3 LEU 66 14.00 Upper QD PHE 60 - HB2 LEU 66 14.00 Upper QD PHE 60 - HG LEU 66 14.00 Upper QD PHE 60 - HN ASN 65 14.00 Upper HA CYS- 53 - QE PHE 70 7.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 14.00 Upper QE PHE 60 - HG LEU 66 14.00 Upper QD PHE 70 - HE1 HIS 75 8.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - HZ PHE 60 12.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 20.50 Upper HD2 ARG+ 52 - QE TYR 59 20.50 Upper HB3 ARG+ 52 - QE TYR 59 20.50 Upper HG3 ARG+ 52 - QE TYR 59 20.50 Upper HB3 CYS- 53 - HZ PHE 60 12.00 Upper HA PHE 70 - HD2 HIS 75 8.00 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper QB ALA 55 - HE1 HIS 75 2.00 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 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 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 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 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 QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 6.00 Upper QB PHE 60 - HN LEU 66 14.00 Upper QB PHE 60 - QQD LEU 66 14.00 Upper QD PHE 60 - QB LEU 66 14.00 Upper QD PHE 60 - QQD LEU 66 14.00 Upper QE PHE 60 - QQD LEU 66 14.00 Upper HN ILE 61 - QB ASN 65 18.50 Upper QG2 ILE 61 - QD2 ASN 65 18.50 Upper QG1 ILE 61 - QB ASN 65 18.50 Upper HG12 ILE 61 - HB2 ASN 65 18.50 Upper HG13 ILE 61 - HB2 ASN 65 18.50 Upper QD1 ILE 61 - QD2 ASN 65 18.50 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 1.50 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 QG ARG+ 78 - QQD LEU 82 6.75 Upper QD ARG+ 78 - QQD LEU 82 6.75 Upper HD2 ARG+ 78 - QD1 LEU 82 6.75 Upper HD3 ARG+ 78 - QD1 LEU 82 6.75 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, 755 upper limits, 755 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 223 219 191 131 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.76701. Structure annealed in 13 s, f = 1.70407. Structure annealed in 13 s, f = 1.61020. Structure annealed in 12 s, f = 5.01875. Structure annealed in 12 s, f = 2.53126. Structure annealed in 13 s, f = 1.39258. Structure annealed in 12 s, f = 2.48758. Structure annealed in 13 s, f = 1.28080. Structure annealed in 13 s, f = 1.62414. Structure annealed in 12 s, f = 2.07946. Structure annealed in 12 s, f = 1.67267. Structure annealed in 12 s, f = 1.74306. Structure annealed in 12 s, f = 5.09419. Structure annealed in 12 s, f = 1.46628. Structure annealed in 12 s, f = 1.80711. Structure annealed in 12 s, f = 2.32193. Structure annealed in 12 s, f = 1.28256. Structure annealed in 12 s, f = 1.97178. Structure annealed in 12 s, f = 1.76052. Structure annealed in 12 s, f = 1.56832. Structure annealed in 12 s, f = 1.83848. Structure annealed in 12 s, f = 1.54797. Structure annealed in 13 s, f = 1.59740. Structure annealed in 13 s, f = 1.38767. Structure annealed in 13 s, f = 1.63415. Structure annealed in 13 s, f = 1.83815. Structure annealed in 12 s, f = 1.53008. Structure annealed in 12 s, f = 1.74419. Structure annealed in 12 s, f = 2.56982. Structure annealed in 12 s, f = 1.79109. Structure annealed in 12 s, f = 1.86227. Structure annealed in 12 s, f = 2.44564. Structure annealed in 13 s, f = 1.66663. Structure annealed in 12 s, f = 1.59559. Structure annealed in 13 s, f = 1.81029. Structure annealed in 12 s, f = 2.47063. Structure annealed in 12 s, f = 1.66872. Structure annealed in 12 s, f = 1.44996. Structure annealed in 13 s, f = 1.35667. Structure annealed in 12 s, f = 1.53269. Structure annealed in 12 s, f = 3.99582. Structure annealed in 12 s, f = 3.76178. Structure annealed in 13 s, f = 2.28315. Structure annealed in 12 s, f = 2.98622. Structure annealed in 13 s, f = 1.58034. Structure annealed in 12 s, f = 13.3234. Structure annealed in 12 s, f = 3.65454. Structure annealed in 12 s, f = 4.26663. Structure annealed in 13 s, f = 1.54573. Structure annealed in 12 s, f = 1.95791. Structure annealed in 11 s, f = 2.06917. Structure annealed in 12 s, f = 4.16108. Structure annealed in 12 s, f = 2.63221. Structure annealed in 12 s, f = 1.65089. Structure annealed in 12 s, f = 1.42412. Structure annealed in 12 s, f = 1.90335. Structure annealed in 12 s, f = 3.49643. Structure annealed in 12 s, f = 1.77301. Structure annealed in 13 s, f = 2.70588. Structure annealed in 12 s, f = 1.54648. Structure annealed in 12 s, f = 1.81192. Structure annealed in 12 s, f = 1.76379. Structure annealed in 13 s, f = 2.09259. Structure annealed in 13 s, f = 76.9046. Structure annealed in 12 s, f = 2.57362. Structure annealed in 12 s, f = 1.98544. Structure annealed in 12 s, f = 1.70983. Structure annealed in 12 s, f = 1.96846. Structure annealed in 12 s, f = 2.11304. Structure annealed in 12 s, f = 26.6510. Structure annealed in 13 s, f = 1.72340. Structure annealed in 13 s, f = 2.12306. Structure annealed in 13 s, f = 3.87896. Structure annealed in 13 s, f = 1.52617. Structure annealed in 12 s, f = 1.97188. Structure annealed in 11 s, f = 1.78751. Structure annealed in 12 s, f = 1.46581. Structure annealed in 13 s, f = 2.00383. Structure annealed in 12 s, f = 1.59273. Structure annealed in 12 s, f = 1.88129. Structure annealed in 13 s, f = 2.13981. Structure annealed in 12 s, f = 1.31358. Structure annealed in 12 s, f = 4.05221. Structure annealed in 12 s, f = 1.44216. Structure annealed in 12 s, f = 1.90061. Structure annealed in 12 s, f = 1.32960. Structure annealed in 12 s, f = 24.8334. Structure annealed in 13 s, f = 1.89684. Structure annealed in 13 s, f = 1.56566. Structure annealed in 12 s, f = 3.59191. Structure annealed in 12 s, f = 1.77884. Structure annealed in 12 s, f = 1.81902. Structure annealed in 12 s, f = 2.25733. Structure annealed in 12 s, f = 3.55474. Structure annealed in 12 s, f = 1.16191. Structure annealed in 12 s, f = 1.67325. Structure annealed in 12 s, f = 2.77517. Structure annealed in 13 s, f = 1.81412. Structure annealed in 12 s, f = 1.43005. Structure annealed in 12 s, f = 1.74545. 100 structures finished in 52 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 1.16 0 2.7 0.19 0 0.3 0.09 0 1.3 0.09 0 4.2 0.91 2 1.28 1 3.1 0.28 0 0.3 0.09 0 1.7 0.10 0 6.1 2.33 3 1.28 2 3.2 0.21 0 0.3 0.09 0 1.5 0.13 0 3.7 0.97 4 1.31 0 3.7 0.19 0 0.3 0.09 0 1.6 0.10 0 8.9 2.46 5 1.33 2 3.0 0.27 0 0.3 0.09 0 1.5 0.10 0 8.0 3.71 6 1.36 2 3.2 0.22 0 0.3 0.09 0 2.0 0.13 0 5.9 1.18 7 1.39 0 3.6 0.19 0 0.3 0.09 0 1.8 0.10 0 8.6 1.25 8 1.39 3 3.3 0.37 0 0.3 0.09 0 1.4 0.11 0 6.4 4.40 9 1.42 2 3.8 0.26 0 0.3 0.09 0 1.7 0.12 0 5.2 1.14 10 1.43 1 3.4 0.32 0 0.3 0.08 0 1.5 0.12 0 5.6 4.17 11 1.44 4 4.0 0.23 0 0.3 0.08 0 1.7 0.11 0 9.6 3.68 12 1.45 2 3.5 0.32 0 0.3 0.08 0 1.5 0.12 0 7.0 4.52 13 1.47 2 3.8 0.26 0 0.3 0.09 0 1.7 0.10 0 13.5 2.21 14 1.47 1 3.3 0.22 0 0.4 0.09 0 1.9 0.12 1 8.6 5.13 15 1.53 3 3.8 0.26 0 0.3 0.09 0 1.9 0.18 0 3.8 1.70 16 1.53 2 4.0 0.28 0 0.4 0.09 0 1.7 0.12 0 9.9 4.26 17 1.53 4 3.7 0.37 0 0.4 0.09 0 1.0 0.14 0 11.6 3.71 18 1.55 3 3.8 0.23 0 0.3 0.08 0 2.5 0.15 0 8.3 4.13 19 1.55 5 3.5 0.32 0 0.3 0.08 1 1.7 0.20 0 9.1 3.14 20 1.55 4 4.1 0.35 0 0.3 0.09 0 1.6 0.09 0 10.4 3.64 Ave 1.42 2 3.5 0.27 0 0.3 0.09 0 1.7 0.12 0 7.7 2.93 +/- 0.10 1 0.4 0.06 0 0.0 0.00 0 0.3 0.03 0 2.6 1.35 Min 1.16 0 2.7 0.19 0 0.3 0.08 0 1.0 0.09 0 3.7 0.91 Max 1.55 5 4.1 0.37 0 0.4 0.09 1 2.5 0.20 1 13.5 5.13 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 35 17 3 1 (SER 83) 2 35 18 2 1 (GLU- 90) 3 33 19 3 1 (TYR 101) 4 36 13 5 2 (GLU- 90, SER 100) 5 31 17 6 2 (GLU- 85, ALA 95) 6 35 16 2 3 (ARG+ 94, SER 100, TYR 101) 7 37 17 1 1 (GLU- 90) 8 30 19 5 2 (TYR 87, MET 98) 9 33 20 2 1 (VAL 84) 10 37 17 1 1 (VAL 84) 11 34 18 3 1 (GLU- 85) 12 37 17 2 0 13 38 16 2 0 14 35 17 2 2 (VAL 84, MET 98) 15 37 15 3 1 (ARG+ 94) 16 33 15 3 5 (VAL 84, TYR 87, GLU- 90, ARG+ 94, TYR 101) 17 37 15 2 2 (GLU- 85, GLU- 90) 18 35 18 2 1 (ARG+ 94) 19 34 21 1 0 20 35 17 3 1 (GLU- 90) all 62% 31% 5% 3% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 06-Feb-2005 15:25:55