08-Feb-2005 11:58:51 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, 693 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 1784. *** WARNING: Inconsistent heavy atom assignment for peak 1785. *** WARNING: Inconsistent heavy atom assignment for peak 1786. Peak list "c13no.peaks" read, 1861 peaks, 1220 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 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 6 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.891 0.031 10 HB3 ARG+ 78 1.959 2.021 0.062 6 HG2 LYS+ 80 1.467 1.536 0.071 8 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.901 0.030 15 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 18 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 219 1 0.071 HG2 LYS+ 80 398 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 43 766 2 -0.059 HG3 PRO 46 768 2 -0.059 HG3 PRO 46 1330 2 -0.059 HG3 PRO 46 1331 2 -0.059 HG3 PRO 46 1332 1 -0.059 HG3 PRO 46 1332 2 -0.059 HG3 PRO 46 1333 1 -0.059 HG3 PRO 46 1361 1 -0.030 QD2 LEU 82 1457 2 0.062 HB3 ARG+ 78 1514 1 0.032 QE PHE 70 1682 1 -0.046 HB3 LEU 82 1766 1 -0.059 HG3 PRO 46 1769 1 -0.059 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 1773 1 -0.030 HB2 TYR 59 1822 1 0.036 HN ASP- 44 1930 2 -0.076 HG3 LYS+ 73 2045 1 0.036 HN ASP- 44 2174 1 -0.042 HB3 LEU 82 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 0.062 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 2529 1 -0.036 HB3 LEU 82 2540 1 -0.059 HG3 PRO 46 2545 1 -0.031 HB2 TYR 59 2546 1 -0.037 HB2 TYR 59 2550 1 -0.059 HG3 PRO 46 2552 1 -0.033 HA ASN 65 2570 1 0.052 HB3 ARG+ 78 2571 1 -0.031 HB2 ARG+ 78 2581 2 0.069 HG2 LYS+ 80 2582 2 0.069 HG2 LYS+ 80 2583 2 0.069 HG2 LYS+ 80 2584 1 0.071 HG2 LYS+ 80 2584 2 0.069 HG2 LYS+ 80 55 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 693 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1005 peaks, 574 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 HG3 LYS+ 80 1.472 1.491 0.030 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 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 82 543 1 0.030 HG3 LYS+ 80 554 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, 693 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 236 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 HB2 TYR 59 2.955 2.921 0.034 1 7 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 51 1 -0.033 HB3 CYSZ 56 88 1 -0.034 HB2 TYR 59 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 9 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 693 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 1783. Peak list "./c13no.peaks" read, 1217 peaks, 1217 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1217 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 8 HN ASP- 44 8.306 8.342 0.036 4 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 6 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.891 0.031 10 HB3 ARG+ 78 1.959 2.021 0.062 6 HG2 LYS+ 80 1.467 1.536 0.071 7 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.893 0.030 13 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 17 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 410 of 1217 peaks, 410 of 1217 assignments selected. Calibration function: 3.00E+06 * 1/d**6 356 upper limits added, 3 at lower, 1 at upper limit, average 3.52 A. Calibration class: side-chain 595 of 1217 peaks, 595 of 1217 assignments selected. 595 of 1217 peaks, 595 of 1217 assignments selected. Calibration function: 5.21E+05 * 1/d**4 458 upper limits added, 27 at lower, 95 at upper limit, average 4.49 A. Calibration class: methyl 212 of 1217 peaks, 212 of 1217 assignments selected. Calibration function: 1.74E+05 * 1/d**4 193 upper limits added, 1 at lower, 24 at upper limit, average 5.19 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1007 upper limits, 1007 assignments. - bc019267: distance delete 1007 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 574 peaks, 574 assignments. - bc019267: peaks set volume=abs(volume) Volume of 574 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 HG3 LYS+ 80 1.472 1.491 0.030 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 15 shifts with spread larger than tolerance. - bc019267: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 414 of 574 peaks, 414 of 574 assignments selected. Calibration function: 7.00E+06 * 1/d**6 344 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 115 of 574 peaks, 115 of 574 assignments selected. 115 of 574 peaks, 115 of 574 assignments selected. Calibration function: 1.22E+06 * 1/d**4 106 upper limits added, 4 at lower, 32 at upper limit, average 5.04 A. Calibration class: methyl 45 of 574 peaks, 45 of 574 assignments selected. Calibration function: 4.05E+05 * 1/d**4 45 upper limits added, 0 at lower, 13 at upper limit, average 5.74 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 495 upper limits, 495 assignments. - bc019267: distance delete 495 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 HG3 LYS+ 80 1.472 1.491 0.030 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 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 114 of 131 peaks, 114 of 131 assignments selected. 114 of 131 peaks, 114 of 131 assignments selected. Calibration function: 1.65E+05 * 1/d**4 96 upper limits added, 6 at lower, 0 at upper limit, average 5.55 A. Calibration class: methyl 17 of 131 peaks, 17 of 131 assignments selected. Calibration function: 5.50E+04 * 1/d**4 17 upper limits added, 0 at lower, 0 at upper limit, average 6.11 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, 1007 upper limits, 1007 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 495 upper limits, 495 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: 794 - 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 7.00 Upper HA PHE 70 - HB2 HIS 75 7.00 Upper HG13 ILE 61 - HB3 ASN 65 18.50 Upper HG13 ILE 61 - HD22 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 19.00 Upper HB2 PRO 46 - HB3 TYR 59 19.00 Upper HG3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 ARG+ 52 - QE TYR 59 15.50 Upper HB3 ARG+ 52 - QD TYR 59 15.50 Upper HD3 ARG+ 52 - QE TYR 59 15.50 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 15.50 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 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 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 6.00 Upper HB2 CYS- 53 - HN ARG+ 58 6.00 Upper HB3 CYS- 53 - HZ PHE 70 6.00 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper HB2 CYS- 53 - QE PHE 70 6.00 Upper HB3 CYS- 53 - QE PHE 70 6.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HG12 ILE 61 - HB3 ASN 65 18.50 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper QD PHE 60 - HB3 ASN 65 14.00 Upper QD PHE 60 - HB2 ASN 65 14.00 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 8.25 Upper HD3 ARG+ 78 - QD2 LEU 82 8.25 Upper QD2 LEU 45 - HA1 GLY 49 14.25 Upper QD1 LEU 45 - QE TYR 59 16.50 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper HE1 HIS 75 - QD1 LEU 79 10.50 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 10.50 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HA ARG+ 52 - HN PHE 60 11.00 Upper HB3 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HN CYS- 53 - HN ARG+ 58 6.00 Upper HA HIS 75 - HN LEU 79 10.50 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS- 53 - HN ARG+ 58 6.00 Upper HN ARG+ 52 - QD TYR 59 15.50 Upper HN CYS- 53 - QE PHE 60 10.75 Upper HN CYS- 53 - HG LEU 66 10.00 Upper HN CYS- 53 - QD PHE 60 10.75 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG12 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 HZ PHE 60 - HE1 HIS 69 2.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 15.50 Upper HB3 LEU 45 - QD TYR 59 16.50 Upper HB2 LEU 45 - QD TYR 59 16.50 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 6.00 Upper QE PHE 70 - HE1 HIS 75 7.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 14.00 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.00 Upper QD PHE 70 - HE1 HIS 75 7.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB2 CYS- 53 - HZ PHE 60 10.75 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 15.50 Upper HB2 ARG+ 52 - QE TYR 59 15.50 Upper HG3 ARG+ 52 - QE TYR 59 15.50 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HA PHE 70 - HD2 HIS 75 7.00 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper QB ALA 55 - HE1 HIS 75 1.00 Upper QD1 LEU 45 - QD TYR 59 16.50 Upper QE TYR 87 - QB ALA 92 3.75 Upper HD2 HIS 75 - QD2 LEU 79 10.50 Upper HD2 HIS 75 - QD1 LEU 79 10.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper QD2 LEU 45 - QE TYR 59 16.50 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 16.50 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 16.50 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 16.50 Upper QQD LEU 45 - QE TYR 59 16.50 Upper QG PRO 46 - QB TYR 59 19.00 Upper HG2 PRO 46 - HB2 TYR 59 19.00 Upper HG2 PRO 46 - HB3 TYR 59 19.00 Upper QG PRO 46 - QD TYR 59 19.00 Upper QD PRO 46 - QB TYR 59 19.00 Upper HD2 PRO 46 - HB2 TYR 59 19.00 Upper HD2 PRO 46 - HB3 TYR 59 19.00 Upper QA GLY 47 - HD2 HIS 51 0.75 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 3.75 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 - QD TYR 59 15.50 Upper QB ARG+ 52 - QE TYR 59 15.50 Upper QG ARG+ 52 - QE TYR 59 15.50 Upper QD ARG+ 52 - QE TYR 59 15.50 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 10.75 Upper QB CYS- 53 - HZ PHE 60 10.75 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 QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 4.00 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 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 2.00 Upper QG LYS+ 73 - HN LYS+ 77 6.00 Upper QE LYS+ 73 - QG LYS+ 77 6.00 Upper HD2 HIS 75 - QQD LEU 79 10.50 Upper HE1 HIS 75 - QQD LEU 79 10.50 Upper QG ARG+ 78 - QQD LEU 82 8.25 Upper QD ARG+ 78 - QQD LEU 82 8.25 Upper HD2 ARG+ 78 - QD1 LEU 82 8.25 Upper HD3 ARG+ 78 - QD1 LEU 82 8.25 Upper QB TYR 87 - QB GLU- 91 4.00 Upper QB TYR 87 - QB ALA 92 3.75 Upper QD TYR 87 - QB GLU- 91 4.00 Upper QE TYR 87 - QB GLU- 91 4.00 Upper QG GLN 89 - HN GLU- 93 0.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 790 upper limits, 790 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 233 228 212 121 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.00854. Structure annealed in 13 s, f = 0.868733. Structure annealed in 13 s, f = 1.23070. Structure annealed in 13 s, f = 0.838690. Structure annealed in 13 s, f = 0.840595. Structure annealed in 13 s, f = 0.948640. Structure annealed in 13 s, f = 0.396905. Structure annealed in 13 s, f = 0.394918. Structure annealed in 13 s, f = 1.10729. Structure annealed in 13 s, f = 1.33081. Structure annealed in 13 s, f = 4.72983. Structure annealed in 13 s, f = 1.31789. Structure annealed in 13 s, f = 0.924485. Structure annealed in 13 s, f = 1.12827. Structure annealed in 13 s, f = 0.738509. Structure annealed in 13 s, f = 1.24521. Structure annealed in 13 s, f = 2.73525. Structure annealed in 13 s, f = 19.6583. Structure annealed in 13 s, f = 4.55646. Structure annealed in 13 s, f = 0.543941. Structure annealed in 13 s, f = 6.23231. Structure annealed in 13 s, f = 1.13149. Structure annealed in 13 s, f = 6.94205. Structure annealed in 13 s, f = 2.53255. Structure annealed in 13 s, f = 4.27195. Structure annealed in 12 s, f = 2.00697. Structure annealed in 13 s, f = 0.768518. Structure annealed in 12 s, f = 0.795013. Structure annealed in 13 s, f = 0.665093. Structure annealed in 12 s, f = 1.14664. Structure annealed in 13 s, f = 0.798435. Structure annealed in 13 s, f = 3.09245. Structure annealed in 13 s, f = 0.969611. Structure annealed in 13 s, f = 0.316291. Structure annealed in 13 s, f = 0.761526. Structure annealed in 13 s, f = 0.323357. Structure annealed in 13 s, f = 1.06966. Structure annealed in 13 s, f = 0.560844. Structure annealed in 13 s, f = 0.844650. Structure annealed in 13 s, f = 1.09807. Structure annealed in 13 s, f = 3.13123. Structure annealed in 13 s, f = 3.62767. Structure annealed in 13 s, f = 0.847805. Structure annealed in 13 s, f = 0.232081. Structure annealed in 13 s, f = 0.872512. Structure annealed in 13 s, f = 0.296722. Structure annealed in 13 s, f = 0.725763. Structure annealed in 13 s, f = 0.847911. Structure annealed in 13 s, f = 0.753258. Structure annealed in 13 s, f = 0.302103. Structure annealed in 12 s, f = 6.25581. Structure annealed in 13 s, f = 0.610301. Structure annealed in 13 s, f = 1.02201. Structure annealed in 13 s, f = 1.12283. Structure annealed in 13 s, f = 0.826905. Structure annealed in 13 s, f = 0.760711. Structure annealed in 13 s, f = 0.843366. Structure annealed in 13 s, f = 1.34193. Structure annealed in 12 s, f = 1.14495. Structure annealed in 12 s, f = 4.34492. Structure annealed in 13 s, f = 0.296358. Structure annealed in 13 s, f = 6.77402. Structure annealed in 13 s, f = 0.955914. Structure annealed in 12 s, f = 1.57482. Structure annealed in 13 s, f = 3.98825. Structure annealed in 13 s, f = 0.475049. Structure annealed in 13 s, f = 0.651842. Structure annealed in 13 s, f = 8.75284. Structure annealed in 13 s, f = 1.44890. Structure annealed in 13 s, f = 1.14965. Structure annealed in 13 s, f = 0.472886. Structure annealed in 13 s, f = 0.816614. Structure annealed in 13 s, f = 0.283754. Structure annealed in 13 s, f = 0.857015. Structure annealed in 13 s, f = 0.607058. Structure annealed in 12 s, f = 0.448005. Structure annealed in 12 s, f = 0.448691. Structure annealed in 13 s, f = 0.999572. Structure annealed in 13 s, f = 0.682384. Structure annealed in 13 s, f = 1.00557. Structure annealed in 13 s, f = 2.86582. Structure annealed in 13 s, f = 0.605835. Structure annealed in 13 s, f = 0.859977. Structure annealed in 13 s, f = 0.464953. Structure annealed in 13 s, f = 1.01533. Structure annealed in 12 s, f = 1.07482. Structure annealed in 13 s, f = 0.351632. Structure annealed in 13 s, f = 4.01361. Structure annealed in 13 s, f = 0.367532. Structure annealed in 13 s, f = 0.700821. Structure annealed in 13 s, f = 0.419044. Structure annealed in 13 s, f = 1.55974. Structure annealed in 13 s, f = 0.647339. Structure annealed in 13 s, f = 0.757472. Structure annealed in 13 s, f = 2.64363. Structure annealed in 13 s, f = 1.48045. Structure annealed in 13 s, f = 0.879658. Structure annealed in 13 s, f = 0.845998. Structure annealed in 12 s, f = 1.46934. Structure annealed in 13 s, f = 0.950864. 100 structures finished in 54 s (0 s/structure). - bc019267: overview structures=20 range=50..78 cor pdb 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 0.23 0 1.9 0.13 0 0.0 0.00 0 1.1 0.12 0 2.1 0.55 2 0.28 0 2.3 0.18 0 0.0 0.00 0 1.1 0.09 0 3.4 0.55 3 0.30 0 2.5 0.18 0 0.0 0.00 0 0.9 0.08 0 2.9 0.87 4 0.30 0 2.7 0.17 0 0.0 0.00 0 1.2 0.08 0 8.7 1.90 5 0.30 0 2.5 0.18 0 0.0 0.00 0 1.1 0.09 0 4.1 0.78 6 0.32 0 2.3 0.19 0 0.0 0.00 0 1.2 0.08 0 3.2 0.65 7 0.32 0 2.7 0.16 0 0.0 0.00 0 1.2 0.09 0 5.3 1.29 8 0.35 0 2.4 0.16 0 0.0 0.00 0 1.3 0.16 0 7.0 1.75 9 0.37 1 2.6 0.25 0 0.0 0.00 0 1.1 0.12 0 3.5 0.83 10 0.39 0 3.0 0.19 0 0.0 0.00 0 1.1 0.09 0 4.9 1.61 11 0.40 1 2.8 0.20 0 0.0 0.00 0 1.3 0.13 0 7.6 2.12 12 0.42 1 2.7 0.37 0 0.0 0.00 0 1.2 0.10 0 2.4 0.45 13 0.45 1 2.8 0.37 0 0.0 0.00 0 1.1 0.11 0 4.7 1.24 14 0.45 1 2.7 0.43 0 0.0 0.00 0 1.2 0.09 0 3.9 0.64 15 0.46 4 2.9 0.31 0 0.0 0.00 0 1.2 0.08 0 4.3 1.11 16 0.47 1 3.0 0.37 0 0.0 0.00 0 1.4 0.11 0 10.1 1.68 17 0.48 1 2.7 0.26 0 0.0 0.00 0 1.9 0.15 0 6.0 1.21 18 0.54 0 2.9 0.20 0 0.0 0.00 0 1.8 0.18 0 10.0 2.74 19 0.56 1 3.3 0.25 0 0.0 0.00 0 1.5 0.11 0 5.9 1.36 20 0.61 2 3.6 0.25 0 0.0 0.00 0 1.7 0.12 0 7.4 1.90 Ave 0.40 1 2.7 0.24 0 0.0 0.00 0 1.3 0.11 0 5.4 1.26 +/- 9.95E-02 1 0.4 0.08 0 0.0 0.00 0 0.3 0.03 0 2.4 0.60 Min 0.23 0 1.9 0.13 0 0.0 0.00 0 0.9 0.08 0 2.1 0.45 Max 0.61 4 3.6 0.43 0 0.0 0.00 0 1.9 0.18 0 10.1 2.74 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. PDB coordinate file "bc019267.pdb" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 37 14 5 0 2 37 15 3 1 (MET 98) 3 41 11 3 1 (SER 100) 4 38 17 1 0 5 37 16 2 1 (ARG+ 94) 6 37 17 1 1 (TYR 87) 7 36 16 3 1 (SER 100) 8 32 18 6 0 9 38 15 2 1 (ARG+ 94) 10 34 16 5 1 (SER 100) 11 36 14 5 1 (SER 100) 12 38 14 4 0 13 34 18 4 0 14 38 16 2 0 15 36 17 2 1 (SER 83) 16 39 14 2 1 (TYR 101) 17 35 18 2 1 (SER 100) 18 38 16 1 1 (SER 100) 19 34 17 5 0 20 37 14 4 1 (GLU- 40) all 65% 28% 6% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 08-Feb-2005 12:01:26