08-Feb-2005 09:13:46 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, 1002 peaks, 564 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 79 1.602 1.583 0.038 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 82 544 1 -0.038 HB3 LEU 79 554 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, 556 peaks, 556 assignments. - bc019267: peaks set volume=abs(volume) Volume of 556 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 79 1.602 1.583 0.038 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 410 of 556 peaks, 410 of 556 assignments selected. Calibration function: 7.00E+06 * 1/d**6 340 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 101 of 556 peaks, 101 of 556 assignments selected. 101 of 556 peaks, 101 of 556 assignments selected. Calibration function: 1.22E+06 * 1/d**4 94 upper limits added, 0 at lower, 30 at upper limit, average 5.16 A. Calibration class: methyl 45 of 556 peaks, 45 of 556 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, 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 79 1.602 1.583 0.038 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, 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: distance modify Number of modified constraints: 787 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 14.25 Upper HB2 LEU 45 - HA1 GLY 49 14.25 Upper HB3 LEU 45 - HA1 GLY 49 14.25 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA2 GLY 49 14.25 Upper HA PHE 70 - HB3 HIS 75 7.00 Upper HA PHE 70 - HB2 HIS 75 7.00 Upper HG12 ILE 61 - HD22 ASN 65 18.50 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 HG3 PRO 46 - HB2 TYR 59 19.00 Upper HB2 PRO 46 - HB2 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 HB2 HIS 51 - HB2 LEU 66 9.00 Upper HD3 ARG+ 52 - QE TYR 59 15.50 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HG2 ARG+ 52 - QE TYR 59 15.50 Upper HG3 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 - HB2 SER 63 2.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 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 - 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 HG12 ILE 61 - HB3 ASN 65 18.50 Upper HB2 PRO 46 - HB3 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper QD PHE 60 - HB3 ASN 65 14.00 Upper QD PHE 60 - HB2 ASN 65 14.00 Upper HD2 ARG+ 78 - QD2 LEU 82 8.25 Upper HD3 ARG+ 78 - QD2 LEU 82 8.25 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper QD2 LEU 45 - HA1 GLY 49 14.25 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper QD1 ILE 61 - HD21 ASN 65 18.50 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 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 HG13 ILE 61 - HD21 ASN 65 18.50 Upper QD1 ILE 61 - HD22 ASN 65 18.50 Upper QE PHE 70 - HE1 HIS 75 7.00 Upper QD PHE 70 - HE1 HIS 75 7.00 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 2.00 Upper HE1 HIS 51 - HB3 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 - 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 HB2 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB2 CYS- 53 - HZ PHE 60 10.75 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HB2 ARG+ 52 - QE TYR 59 15.50 Upper HB3 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 2.00 Upper QB ALA 55 - HE1 HIS 75 0.00 Upper HE1 HIS 75 - QD1 LEU 79 10.50 Upper QD1 LEU 45 - QD TYR 59 16.50 Upper QD1 LEU 45 - QE 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 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, 787 upper limits, 787 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 235 227 208 117 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.190696. Structure annealed in 13 s, f = 0.751742. Structure annealed in 13 s, f = 0.215062. Structure annealed in 13 s, f = 0.162403. Structure annealed in 12 s, f = 0.678913. Structure annealed in 13 s, f = 0.469951. Structure annealed in 13 s, f = 0.372740. Structure annealed in 13 s, f = 0.620390. Structure annealed in 13 s, f = 0.556578. Structure annealed in 13 s, f = 0.246174. Structure annealed in 13 s, f = 0.368084. Structure annealed in 13 s, f = 5.93967. Structure annealed in 13 s, f = 0.436352. Structure annealed in 13 s, f = 0.396098. Structure annealed in 13 s, f = 0.415032. Structure annealed in 13 s, f = 0.677909. Structure annealed in 12 s, f = 0.791251. Structure annealed in 13 s, f = 1.17542. Structure annealed in 13 s, f = 0.900754. Structure annealed in 13 s, f = 0.398122. Structure annealed in 12 s, f = 0.404464. Structure annealed in 13 s, f = 0.449424. Structure annealed in 13 s, f = 1.07712. Structure annealed in 14 s, f = 0.515465. Structure annealed in 13 s, f = 0.620118. Structure annealed in 12 s, f = 0.608507. Structure annealed in 12 s, f = 0.352968. Structure annealed in 13 s, f = 0.599619. Structure annealed in 12 s, f = 0.531582. Structure annealed in 13 s, f = 0.161416. Structure annealed in 13 s, f = 0.251752. Structure annealed in 12 s, f = 1.37308. Structure annealed in 13 s, f = 0.323769. Structure annealed in 12 s, f = 0.757027. Structure annealed in 13 s, f = 0.829859. Structure annealed in 12 s, f = 1.24732. Structure annealed in 13 s, f = 0.316578. Structure annealed in 13 s, f = 0.177631. Structure annealed in 13 s, f = 1.13207. Structure annealed in 13 s, f = 0.467288. Structure annealed in 13 s, f = 1.10427. Structure annealed in 13 s, f = 0.470633. Structure annealed in 13 s, f = 0.381845. Structure annealed in 13 s, f = 0.626745. Structure annealed in 13 s, f = 0.878268. Structure annealed in 13 s, f = 0.395205. Structure annealed in 12 s, f = 0.215616. Structure annealed in 13 s, f = 0.782547. Structure annealed in 13 s, f = 1.26128. Structure annealed in 13 s, f = 2.46121. Structure annealed in 12 s, f = 0.514498. Structure annealed in 12 s, f = 0.565538. Structure annealed in 12 s, f = 0.564917. Structure annealed in 12 s, f = 4.59241. Structure annealed in 13 s, f = 0.592853. Structure annealed in 12 s, f = 0.669499. Structure annealed in 13 s, f = 0.885482. Structure annealed in 13 s, f = 0.724587. Structure annealed in 13 s, f = 0.432869. Structure annealed in 13 s, f = 0.501000. Structure annealed in 13 s, f = 0.674537. Structure annealed in 13 s, f = 0.457539. Structure annealed in 13 s, f = 0.207234. Structure annealed in 13 s, f = 0.291668. Structure annealed in 13 s, f = 0.357451. Structure annealed in 13 s, f = 1.05525. Structure annealed in 13 s, f = 0.601316. Structure annealed in 13 s, f = 0.976415. Structure annealed in 13 s, f = 4.97182. Structure annealed in 13 s, f = 0.327005. Structure annealed in 13 s, f = 2.58688. Structure annealed in 13 s, f = 0.521917. Structure annealed in 12 s, f = 0.902303. Structure annealed in 13 s, f = 0.296163. Structure annealed in 14 s, f = 0.227560. Structure annealed in 12 s, f = 0.446346. Structure annealed in 12 s, f = 0.772257. Structure annealed in 13 s, f = 0.600020. Structure annealed in 13 s, f = 0.515420. Structure annealed in 12 s, f = 0.777432. Structure annealed in 13 s, f = 0.382550. Structure annealed in 13 s, f = 0.107496. Structure annealed in 12 s, f = 3.67169. Structure annealed in 13 s, f = 0.455104. Structure annealed in 12 s, f = 0.709948. Structure annealed in 13 s, f = 0.604321. Structure annealed in 12 s, f = 0.564888. Structure annealed in 13 s, f = 0.582541. Structure annealed in 13 s, f = 0.361758. Structure annealed in 13 s, f = 0.676546. Structure annealed in 13 s, f = 0.752928. Structure annealed in 13 s, f = 0.820053. Structure annealed in 13 s, f = 0.340199. Structure annealed in 12 s, f = 4.57424. Structure annealed in 13 s, f = 1.05205. Structure annealed in 13 s, f = 1.73534. Structure annealed in 13 s, f = 0.260707. Structure annealed in 13 s, f = 1.33549. Structure annealed in 13 s, f = 0.369430. Structure annealed in 13 s, f = 0.761106. 100 structures finished in 56 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 0.11 0 1.3 0.12 0 0.5 0.09 0 3.0 0.97 2 0.16 0 1.5 0.16 0 0.6 0.11 0 1.2 0.19 3 0.16 0 1.8 0.15 0 0.5 0.09 0 2.4 0.77 4 0.18 0 1.8 0.17 0 0.5 0.07 0 1.4 0.23 5 0.19 0 1.9 0.14 0 0.7 0.09 0 5.5 1.30 6 0.21 0 1.7 0.18 0 0.7 0.09 0 3.0 0.54 7 0.22 0 2.1 0.16 0 0.8 0.08 0 2.1 0.42 8 0.22 0 2.0 0.18 0 0.9 0.07 0 3.2 0.93 9 0.23 0 2.0 0.19 0 1.0 0.09 0 7.6 1.11 10 0.25 1 2.0 0.20 0 1.0 0.10 0 4.4 1.98 11 0.25 1 1.9 0.20 0 1.0 0.09 0 2.4 0.82 12 0.26 2 1.9 0.22 0 1.0 0.10 0 1.3 0.48 13 0.29 0 2.1 0.19 0 0.9 0.10 0 2.8 0.95 14 0.30 1 2.1 0.25 0 0.9 0.07 0 2.2 1.08 15 0.32 0 2.3 0.17 0 1.2 0.11 0 10.0 1.73 16 0.32 1 2.0 0.37 0 0.9 0.09 0 3.2 0.71 17 0.33 1 2.0 0.29 0 1.0 0.07 0 3.9 1.81 18 0.34 2 1.9 0.37 0 0.9 0.12 0 2.8 0.75 19 0.35 1 2.3 0.23 0 1.2 0.12 0 7.0 2.82 20 0.36 2 2.2 0.37 0 0.6 0.12 0 2.8 0.60 Ave 0.25 1 1.9 0.22 0 0.8 0.09 0 3.6 1.01 +/- 7.05E-02 1 0.2 0.07 0 0.2 0.02 0 2.2 0.63 Min 0.11 0 1.3 0.12 0 0.5 0.07 0 1.2 0.19 Max 0.36 2 2.3 0.37 0 1.2 0.12 0 10.0 2.82 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 34 17 4 1 (TYR 101) 2 38 16 1 1 (TYR 87) 3 37 17 1 1 (GLN 89) 4 39 11 5 1 (MET 98) 5 34 19 3 0 6 39 15 2 0 7 34 15 5 2 (GLU- 85, TYR 101) 8 36 13 5 2 (GLU- 85, TYR 87) 9 35 17 4 0 10 35 17 1 3 (SER 83, SER 88, ARG+ 94) 11 40 12 3 1 (GLU- 85) 12 36 15 4 1 (ARG+ 94) 13 38 14 3 1 (VAL 84) 14 38 14 3 1 (GLU- 85) 15 41 13 2 0 16 37 16 2 1 (SER 83) 17 41 12 2 1 (GLU- 85) 18 38 13 5 0 19 36 18 1 1 (SER 100) 20 34 18 3 1 (TYR 87) all 66% 27% 5% 2% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 08-Feb-2005 09:16:13