08-Feb-2005 09:23:56 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: distance modify Number of modified constraints: 786 - bc019267: distance check Distance constraint Score 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 7.00 Upper HA PHE 70 - HB2 HIS 75 7.00 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 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 - HB3 TYR 59 19.00 Upper HB2 CYSZ 56 - HE1 HIS 69 2.00 Upper HB3 ARG+ 52 - QE TYR 59 15.50 Upper HB2 ARG+ 52 - QE TYR 59 15.50 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 HG LEU 66 - QE PHE 70 11.75 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 HB2 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 HD2 ARG+ 52 - QE TYR 59 15.50 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 - QE PHE 60 10.75 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 HB3 CYS- 53 - HN ARG+ 58 6.00 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 HG12 ILE 61 - HB3 ASN 65 18.50 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 Upper QD PHE 60 - HB3 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 - QE TYR 59 16.50 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper QD1 ILE 61 - HD22 ASN 65 18.50 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 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 HN ARG+ 52 - HG LEU 66 10.50 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 HG13 ILE 61 - HD21 ASN 65 18.50 Upper HG13 ILE 61 - HD22 ASN 65 18.50 Upper QD1 ILE 61 - HD21 ASN 65 18.50 Upper QE PHE 70 - HE1 HIS 75 7.00 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 2.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 15.50 Upper HB3 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 - 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 6.00 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 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 HD3 ARG+ 52 - QE TYR 59 15.50 Upper HG2 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 QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD2 LEU 79 10.50 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 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 6.00 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 2.00 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, 786 upper limits, 786 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 233 228 208 117 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 1.95824. Structure annealed in 13 s, f = 0.983412. Structure annealed in 13 s, f = 0.152507. Structure annealed in 12 s, f = 0.910751. Structure annealed in 12 s, f = 0.822713. Structure annealed in 13 s, f = 0.369354. Structure annealed in 13 s, f = 0.670877. Structure annealed in 12 s, f = 0.570219. Structure annealed in 13 s, f = 3.41194. Structure annealed in 13 s, f = 0.402163. Structure annealed in 13 s, f = 0.578096. Structure annealed in 13 s, f = 4.33969. Structure annealed in 13 s, f = 0.653848. Structure annealed in 12 s, f = 0.503214. Structure annealed in 13 s, f = 0.193872. Structure annealed in 12 s, f = 0.236488. Structure annealed in 13 s, f = 0.468023. Structure annealed in 13 s, f = 0.644098. Structure annealed in 13 s, f = 0.656964. Structure annealed in 13 s, f = 0.153565. Structure annealed in 13 s, f = 0.889516. Structure annealed in 13 s, f = 0.320791. Structure annealed in 12 s, f = 0.903247. Structure annealed in 13 s, f = 0.412836. Structure annealed in 13 s, f = 0.515960. Structure annealed in 12 s, f = 0.601897. Structure annealed in 13 s, f = 0.439416. Structure annealed in 13 s, f = 0.320523. Structure annealed in 13 s, f = 0.538620. Structure annealed in 13 s, f = 0.458771. Structure annealed in 13 s, f = 0.800869. Structure annealed in 12 s, f = 1.18916. Structure annealed in 13 s, f = 0.399697. Structure annealed in 12 s, f = 0.654253. Structure annealed in 13 s, f = 0.622564. Structure annealed in 12 s, f = 0.738694. Structure annealed in 13 s, f = 0.638840. Structure annealed in 13 s, f = 0.586707. Structure annealed in 13 s, f = 0.499468. Structure annealed in 13 s, f = 0.703537. Structure annealed in 13 s, f = 0.496789. Structure annealed in 13 s, f = 1.14536. Structure annealed in 13 s, f = 0.271320. Structure annealed in 13 s, f = 0.976204. Structure annealed in 12 s, f = 0.581053. Structure annealed in 13 s, f = 0.753759. Structure annealed in 13 s, f = 0.598296. Structure annealed in 13 s, f = 0.289424. Structure annealed in 13 s, f = 0.167288. Structure annealed in 12 s, f = 0.871979. Structure annealed in 12 s, f = 0.836333. Structure annealed in 12 s, f = 0.661090. Structure annealed in 13 s, f = 0.187658. Structure annealed in 13 s, f = 0.729124. Structure annealed in 12 s, f = 1.49407. Structure annealed in 13 s, f = 0.217951. Structure annealed in 13 s, f = 0.404712. Structure annealed in 13 s, f = 3.11893. Structure annealed in 12 s, f = 0.612172. Structure annealed in 13 s, f = 0.466646. Structure annealed in 12 s, f = 0.457363. Structure annealed in 12 s, f = 1.07502. Structure annealed in 13 s, f = 0.422938. Structure annealed in 13 s, f = 0.267240. Structure annealed in 13 s, f = 0.313455. Structure annealed in 13 s, f = 0.398453. Structure annealed in 13 s, f = 0.442273. Structure annealed in 13 s, f = 1.36129. Structure annealed in 13 s, f = 0.803043. Structure annealed in 13 s, f = 0.185421. Structure annealed in 13 s, f = 1.01786. Structure annealed in 12 s, f = 0.646863. Structure annealed in 13 s, f = 0.367409. Structure annealed in 12 s, f = 0.764712. Structure annealed in 13 s, f = 0.610680. Structure annealed in 12 s, f = 0.464091. Structure annealed in 13 s, f = 1.00535. Structure annealed in 13 s, f = 0.475596. Structure annealed in 13 s, f = 0.326921. Structure annealed in 13 s, f = 0.358814. Structure annealed in 12 s, f = 0.832475. Structure annealed in 13 s, f = 0.194281. Structure annealed in 13 s, f = 0.738401. Structure annealed in 13 s, f = 0.619050. Structure annealed in 13 s, f = 0.333669. Structure annealed in 12 s, f = 3.99146. Structure annealed in 13 s, f = 26.5508. Structure annealed in 12 s, f = 0.659499. Structure annealed in 13 s, f = 0.909480. Structure annealed in 12 s, f = 1.12992. Structure annealed in 13 s, f = 0.872092. Structure annealed in 13 s, f = 0.125506. Structure annealed in 13 s, f = 1.21380. Structure annealed in 12 s, f = 1.19828. Structure annealed in 13 s, f = 0.718535. Structure annealed in 13 s, f = 0.575055. Structure annealed in 13 s, f = 0.325386. Structure annealed in 13 s, f = 0.810011. Structure annealed in 13 s, f = 0.508743. Structure annealed in 13 s, f = 0.372607. 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 van der Waals torsion angles function # sum max # sum max # sum max 1 0.13 0 1.3 0.12 0 0.5 0.11 0 1.5 0.29 2 0.15 0 1.4 0.16 0 0.6 0.12 0 3.5 0.65 3 0.15 0 1.5 0.18 0 0.5 0.08 0 2.8 0.95 4 0.17 0 1.6 0.17 0 0.6 0.09 0 3.9 0.74 5 0.19 1 1.6 0.21 0 0.8 0.07 0 2.2 0.78 6 0.19 1 1.9 0.22 0 0.5 0.04 0 3.9 0.87 7 0.19 0 1.7 0.18 0 0.8 0.08 0 2.3 0.67 8 0.19 0 1.7 0.18 0 0.7 0.11 0 2.0 0.58 9 0.22 1 1.6 0.24 0 0.7 0.11 0 2.9 0.66 10 0.24 1 2.0 0.20 0 0.8 0.09 0 2.2 1.11 11 0.27 0 2.1 0.16 0 1.1 0.08 0 6.0 1.11 12 0.27 1 2.1 0.25 0 0.8 0.14 0 2.7 0.67 13 0.29 0 2.3 0.17 0 1.0 0.14 0 5.8 1.50 14 0.31 0 2.1 0.17 0 1.0 0.14 0 5.0 1.92 15 0.32 1 2.6 0.20 0 1.4 0.11 0 6.8 0.72 16 0.32 2 2.1 0.26 0 1.0 0.12 0 3.5 0.72 17 0.33 2 2.0 0.37 0 0.6 0.09 0 2.1 0.64 18 0.33 1 2.5 0.37 0 0.7 0.06 0 4.8 1.23 19 0.33 1 2.2 0.37 0 0.8 0.08 0 4.1 1.03 20 0.36 1 2.3 0.20 0 0.9 0.11 0 1.5 0.44 Ave 0.25 1 1.9 0.22 0 0.8 0.10 0 3.5 0.87 +/- 7.19E-02 1 0.4 0.07 0 0.2 0.03 0 1.5 0.36 Min 0.13 0 1.3 0.12 0 0.5 0.04 0 1.5 0.29 Max 0.36 2 2.6 0.37 0 1.4 0.14 0 6.8 1.92 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 38 16 1 1 (TYR 87) 2 37 14 5 0 3 35 16 4 1 (ARG+ 94) 4 37 16 2 1 (SER 83) 5 37 18 1 0 6 39 14 1 2 (SER 83, MET 98) 7 39 14 3 0 8 39 15 2 0 9 36 14 5 1 (TYR 87) 10 35 15 5 1 (GLU- 40) 11 39 15 2 0 12 36 19 0 1 (GLU- 85) 13 39 13 3 1 (ARG+ 94) 14 39 14 3 0 15 38 16 1 1 (GLU- 40) 16 36 15 4 1 (GLN 89) 17 38 16 2 0 18 40 14 2 0 19 39 14 3 0 20 38 17 1 0 all 67% 27% 4% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 08-Feb-2005 09:26:21