28-Feb-2005 21:14:06 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. *** WARNING: Inconsistent heavy atom assignment for peak 2591. Peak list "c13no.peaks" read, 1882 peaks, 1229 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 50.962 0.816 3 HB3 PRO 37 1.983 1.986 0.324 7 HD2 PRO 37 3.862 3.722 0.140 1 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 1.890 0.031 10 HB3 ARG+ 78 1.959 2.021 0.067 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 37 653 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 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 2360 1 0.036 HN ASP- 44 2439 3 -0.779 CD PRO 37 2442 1 0.036 HN ASP- 44 2490 1 -0.039 HB VAL 84 2523 1 0.067 HB3 ARG+ 78 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 2601 2 -0.140 HD2 PRO 37 2601 3 -0.816 CD PRO 37 52 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, 1010 peaks, 574 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 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 QD1 LEU 66 0.275 0.269 0.032 5 HG2 ARG+ 71 1.690 1.671 0.038 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 16 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 84 628 1 -0.038 HG2 ARG+ 71 655 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 46 900 1 0.150 HB3 GLU- 85 1559 1 -0.032 QD1 LEU 66 17 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, 134 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, 1225 peaks, 1225 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1225 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.779 2 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 1.890 0.031 10 HB3 ARG+ 78 1.959 2.021 0.067 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 16 shifts with spread larger than tolerance. - bc019267: caliba bb=2.75E+06 dmax=5.5 Calibration class: backbone 412 of 1225 peaks, 412 of 1225 assignments selected. Calibration function: 2.75E+06 * 1/d**6 357 upper limits added, 4 at lower, 1 at upper limit, average 3.47 A. Calibration class: side-chain 599 of 1225 peaks, 599 of 1225 assignments selected. 599 of 1225 peaks, 599 of 1225 assignments selected. Calibration function: 4.77E+05 * 1/d**4 462 upper limits added, 30 at lower, 89 at upper limit, average 4.44 A. Calibration class: methyl 214 of 1225 peaks, 214 of 1225 assignments selected. Calibration function: 1.59E+05 * 1/d**4 195 upper limits added, 1 at lower, 19 at upper limit, average 5.12 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1014 upper limits, 1014 assignments. - bc019267: distance delete 1014 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 573 peaks, 573 assignments. - bc019267: peaks set volume=abs(volume) Volume of 573 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 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 HG2 ARG+ 71 1.690 1.671 0.038 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=8.0E+06 dmax=5.5 Calibration class: backbone 415 of 573 peaks, 415 of 573 assignments selected. Calibration function: 8.00E+06 * 1/d**6 345 upper limits added, 0 at lower, 0 at upper limit, average 3.68 A. Calibration class: side-chain 113 of 573 peaks, 113 of 573 assignments selected. 113 of 573 peaks, 113 of 573 assignments selected. Calibration function: 1.39E+06 * 1/d**4 104 upper limits added, 2 at lower, 38 at upper limit, average 5.15 A. Calibration class: methyl 45 of 573 peaks, 45 of 573 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, 494 upper limits, 494 assignments. - bc019267: distance delete 494 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 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 HG2 ARG+ 71 1.690 1.671 0.038 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, 134 peaks, 134 assignments. - bc019267: peaks set volume=abs(volume) Volume of 134 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 134 peaks, 0 of 134 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 117 of 134 peaks, 117 of 134 assignments selected. 117 of 134 peaks, 117 of 134 assignments selected. Calibration function: 1.74E+05 * 1/d**4 99 upper limits added, 6 at lower, 0 at upper limit, average 5.55 A. Calibration class: methyl 17 of 134 peaks, 17 of 134 assignments selected. Calibration function: 5.79E+04 * 1/d**4 17 upper limits added, 0 at lower, 0 at upper limit, average 6.16 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 116 upper limits, 116 assignments. - bc019267: distance delete 116 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1014 upper limits, 1014 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 494 upper limits, 494 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 116 upper limits, 116 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: 810 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA2 GLY 49 13.75 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 19.50 Upper HG13 ILE 61 - HD22 ASN 65 19.50 Upper HG12 ILE 61 - HD21 ASN 65 19.50 Upper HG3 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB3 TYR 59 20.00 Upper HG3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB2 TYR 59 20.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper HG2 ARG+ 52 - QE TYR 59 15.75 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 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 15.75 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 11.00 Upper HB3 CYS- 53 - HG LEU 66 11.00 Upper HB2 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper HA PHE 70 - HD2 HIS 75 7.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HG12 ILE 61 - HB3 ASN 65 19.50 Upper HB2 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB3 TYR 59 20.00 Upper QD PHE 60 - HB2 ASN 65 14.50 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 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 8.25 Upper HD3 ARG+ 78 - QD2 LEU 82 8.25 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD2 LEU 45 - QD TYR 59 17.00 Upper HB2 CYS- 53 - QD1 LEU 66 11.00 Upper HB3 CYS- 53 - QD1 LEU 66 11.00 Upper HE1 HIS 75 - QD2 LEU 79 10.50 Upper HA ARG+ 52 - HN PHE 60 11.00 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HN CYS- 53 - HN ARG+ 58 7.00 Upper HB3 LEU 45 - HN GLY 49 13.75 Upper HA HIS 75 - HN LEU 79 10.50 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HN ARG+ 52 - QD TYR 59 15.75 Upper HN CYS- 53 - QE PHE 60 10.75 Upper HN CYS- 53 - HG LEU 66 11.00 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 19.50 Upper HG12 ILE 61 - HD22 ASN 65 19.50 Upper QD1 ILE 61 - HD21 ASN 65 19.50 Upper QD1 ILE 61 - HD22 ASN 65 19.50 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 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 15.75 Upper HB3 ARG+ 52 - QD TYR 59 15.75 Upper HB3 LEU 45 - QD TYR 59 17.00 Upper HB2 LEU 45 - QD TYR 59 17.00 Upper QD PHE 60 - HB3 ASN 65 14.50 Upper QD PHE 60 - HB3 LEU 66 14.25 Upper QD PHE 60 - HB2 LEU 66 14.25 Upper QD PHE 60 - HG LEU 66 14.25 Upper QD PHE 60 - HN ASN 65 14.50 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 14.25 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.25 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 HD3 ARG+ 52 - QE TYR 59 15.75 Upper HB2 ARG+ 52 - QE TYR 59 15.75 Upper HB3 ARG+ 52 - QE TYR 59 15.75 Upper HG3 ARG+ 52 - QE TYR 59 15.75 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper QB ALA 55 - HE1 HIS 75 1.00 Upper HE1 HIS 75 - QD1 LEU 79 10.50 Upper QD1 LEU 45 - QD TYR 59 17.00 Upper QD1 LEU 45 - QE TYR 59 17.00 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 17.00 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 HN ASP- 42 - QA GLY 48 2.00 Upper HA LEU 45 - QB TYR 59 17.00 Upper QB LEU 45 - HN GLY 49 13.75 Upper QB LEU 45 - QA GLY 49 13.75 Upper HB2 LEU 45 - HA2 GLY 49 13.75 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 17.00 Upper QQD LEU 45 - HN GLY 49 13.75 Upper QQD LEU 45 - QA GLY 49 13.75 Upper QD1 LEU 45 - HA1 GLY 49 13.75 Upper QD1 LEU 45 - HA2 GLY 49 13.75 Upper QQD LEU 45 - QD TYR 59 17.00 Upper QQD LEU 45 - QE TYR 59 17.00 Upper QB PRO 46 - QB TYR 59 20.00 Upper QG PRO 46 - QB TYR 59 20.00 Upper HG2 PRO 46 - HB2 TYR 59 20.00 Upper HG2 PRO 46 - HB3 TYR 59 20.00 Upper QG PRO 46 - QD TYR 59 20.00 Upper QD PRO 46 - QB TYR 59 20.00 Upper HD2 PRO 46 - HB2 TYR 59 20.00 Upper HD2 PRO 46 - HB3 TYR 59 20.00 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 QB HIS 51 - HG LEU 66 9.00 Upper HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 11.00 Upper QB ARG+ 52 - QD TYR 59 15.75 Upper QB ARG+ 52 - QE TYR 59 15.75 Upper QG ARG+ 52 - QE TYR 59 15.75 Upper QD ARG+ 52 - QE TYR 59 15.75 Upper HN CYS- 53 - QQD LEU 66 11.00 Upper HA CYS- 53 - QQD LEU 66 11.00 Upper QB CYS- 53 - HN ALA 57 8.50 Upper QB CYS- 53 - HN ARG+ 58 7.00 Upper QB CYS- 53 - QE PHE 60 10.75 Upper QB CYS- 53 - HZ PHE 60 10.75 Upper QB CYS- 53 - HG LEU 66 11.00 Upper QB CYS- 53 - QQD LEU 66 11.00 Upper HB2 CYS- 53 - QD2 LEU 66 11.00 Upper HB3 CYS- 53 - QD2 LEU 66 11.00 Upper QB CYS- 53 - QD PHE 70 7.00 Upper QB CYS- 53 - QE 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 4.00 Upper QB PHE 60 - HN LEU 66 14.25 Upper QB PHE 60 - QQD LEU 66 14.25 Upper QD PHE 60 - QB LEU 66 14.25 Upper QD PHE 60 - QQD LEU 66 14.25 Upper QE PHE 60 - QQD LEU 66 14.25 Upper HN ILE 61 - QB ASN 65 19.50 Upper QG2 ILE 61 - QD2 ASN 65 19.50 Upper QG1 ILE 61 - QB ASN 65 19.50 Upper HG12 ILE 61 - HB2 ASN 65 19.50 Upper HG13 ILE 61 - HB2 ASN 65 19.50 Upper QG1 ILE 61 - QD2 ASN 65 19.50 Upper QD1 ILE 61 - QD2 ASN 65 19.50 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 QG LYS+ 73 - HN LYS+ 77 5.75 Upper QE LYS+ 73 - QG LYS+ 77 5.75 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, 806 upper limits, 806 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 45 constraints for 45 angles. - bc019267: distance stat Residue intra short med long Total 244 228 211 127 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 0.715946. Structure annealed in 12 s, f = 1.58835. Structure annealed in 13 s, f = 0.860460. Structure annealed in 13 s, f = 0.674805. Structure annealed in 13 s, f = 1.17594. Structure annealed in 13 s, f = 0.364050. Structure annealed in 13 s, f = 1.05166. Structure annealed in 13 s, f = 1.16184. Structure annealed in 12 s, f = 1.45950. Structure annealed in 12 s, f = 1.15875. Structure annealed in 13 s, f = 1.03083. Structure annealed in 13 s, f = 1.20652. Structure annealed in 12 s, f = 1.23677. Structure annealed in 12 s, f = 1.29592. Structure annealed in 13 s, f = 0.469211. Structure annealed in 14 s, f = 0.540950. Structure annealed in 12 s, f = 1.29418. Structure annealed in 13 s, f = 1.03054. Structure annealed in 13 s, f = 0.698681. Structure annealed in 13 s, f = 0.454438. Structure annealed in 12 s, f = 0.961787. Structure annealed in 12 s, f = 5.25595. Structure annealed in 13 s, f = 1.69253. Structure annealed in 13 s, f = 1.07732. Structure annealed in 12 s, f = 6.88572. Structure annealed in 12 s, f = 1.22307. Structure annealed in 13 s, f = 1.29359. Structure annealed in 14 s, f = 1.03606. Structure annealed in 13 s, f = 0.958998. Structure annealed in 12 s, f = 1.11987. Structure annealed in 12 s, f = 1.29650. Structure annealed in 13 s, f = 1.42176. Structure annealed in 13 s, f = 0.569842. Structure annealed in 12 s, f = 4.78457. Structure annealed in 13 s, f = 0.607637. Structure annealed in 13 s, f = 0.426782. Structure annealed in 12 s, f = 1.10148. Structure annealed in 12 s, f = 0.946452. Structure annealed in 13 s, f = 1.29171. Structure annealed in 13 s, f = 0.414074. Structure annealed in 13 s, f = 0.711788. Structure annealed in 12 s, f = 1.11037. Structure annealed in 13 s, f = 0.939808. Structure annealed in 13 s, f = 0.499605. Structure annealed in 12 s, f = 0.960321. Structure annealed in 12 s, f = 0.933479. Structure annealed in 13 s, f = 1.29107. Structure annealed in 13 s, f = 0.781882. Structure annealed in 12 s, f = 3.25539. Structure annealed in 13 s, f = 0.410886. Structure annealed in 13 s, f = 0.748627. Structure annealed in 13 s, f = 0.671907. Structure annealed in 12 s, f = 4.71106. Structure annealed in 12 s, f = 1.28364. Structure annealed in 13 s, f = 0.907288. Structure annealed in 13 s, f = 0.544842. Structure annealed in 12 s, f = 0.776090. Structure annealed in 13 s, f = 0.459482. Structure annealed in 13 s, f = 0.750076. Structure annealed in 13 s, f = 0.907316. Structure annealed in 13 s, f = 0.863940. Structure annealed in 13 s, f = 0.660610. Structure annealed in 13 s, f = 0.783529. Structure annealed in 13 s, f = 0.520753. Structure annealed in 13 s, f = 0.641653. Structure annealed in 13 s, f = 0.521659. Structure annealed in 13 s, f = 0.781414. Structure annealed in 13 s, f = 1.27800. Structure annealed in 13 s, f = 0.425855. Structure annealed in 12 s, f = 0.731415. Structure annealed in 13 s, f = 0.902218. Structure annealed in 12 s, f = 0.938564. Structure annealed in 13 s, f = 1.14100. Structure annealed in 13 s, f = 0.773839. Structure annealed in 13 s, f = 0.790921. Structure annealed in 13 s, f = 1.17600. Structure annealed in 13 s, f = 23.2203. Structure annealed in 12 s, f = 1.28529. Structure annealed in 13 s, f = 0.959915. Structure annealed in 12 s, f = 0.702401. Structure annealed in 12 s, f = 0.512130. Structure annealed in 13 s, f = 0.490398. Structure annealed in 12 s, f = 2.18447. Structure annealed in 12 s, f = 3.86090. Structure annealed in 12 s, f = 3.93429. Structure annealed in 13 s, f = 0.666481. Structure annealed in 13 s, f = 1.22649. Structure annealed in 12 s, f = 1.09517. Structure annealed in 12 s, f = 1.01532. Structure annealed in 13 s, f = 1.02331. Structure annealed in 13 s, f = 0.293972. Structure annealed in 12 s, f = 5.34016. Structure annealed in 13 s, f = 1.11083. Structure annealed in 13 s, f = 0.754195. Structure annealed in 13 s, f = 1.10885. Structure annealed in 12 s, f = 1.06395. Structure annealed in 12 s, f = 1.01027. Structure annealed in 13 s, f = 0.498464. Structure annealed in 12 s, f = 1.47906. Structure annealed in 12 s, f = 0.924284. 100 structures finished in 322 s (3 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 0.29 0 2.5 0.15 0 0.0 0.00 0 1.0 0.08 0 4.4 1.06 2 0.36 0 2.9 0.17 0 0.0 0.00 0 1.3 0.11 0 2.4 0.45 3 0.41 1 3.2 0.22 0 0.0 0.00 0 1.0 0.12 0 6.2 1.35 4 0.41 0 2.8 0.18 0 0.0 0.00 0 1.2 0.11 0 6.3 3.73 5 0.43 0 3.3 0.18 0 0.0 0.00 0 1.1 0.08 0 7.4 2.16 6 0.43 1 3.0 0.32 0 0.0 0.01 0 1.0 0.08 0 2.7 0.52 7 0.45 0 3.3 0.16 0 0.0 0.00 0 1.5 0.09 0 6.8 2.06 8 0.46 3 3.1 0.30 0 0.0 0.00 0 1.0 0.07 0 5.0 1.09 9 0.47 1 3.2 0.32 0 0.0 0.00 0 1.1 0.08 0 3.2 1.02 10 0.49 1 3.1 0.21 0 0.0 0.00 0 1.0 0.09 0 15.6 3.86 11 0.50 2 3.3 0.32 0 0.0 0.00 0 1.1 0.12 0 2.8 0.52 12 0.50 1 3.0 0.43 0 0.0 0.00 0 0.9 0.08 0 3.1 0.75 13 0.51 2 3.4 0.32 0 0.0 0.00 0 1.1 0.08 0 3.7 1.24 14 0.52 1 3.6 0.32 0 0.0 0.00 0 0.8 0.06 0 11.6 2.97 15 0.52 2 3.7 0.23 0 0.0 0.00 0 1.1 0.08 0 9.1 4.38 16 0.54 1 4.1 0.23 0 0.0 0.00 0 1.3 0.07 0 11.7 2.28 17 0.54 1 3.9 0.24 0 0.0 0.00 0 1.4 0.11 0 8.0 1.82 18 0.57 2 3.1 0.26 0 0.0 0.00 0 1.7 0.13 0 9.0 2.28 19 0.61 3 3.7 0.30 0 0.0 0.00 0 1.4 0.11 0 4.1 0.77 20 0.64 1 3.9 0.42 0 0.0 0.00 0 1.1 0.08 0 6.9 1.47 Ave 0.48 1 3.3 0.27 0 0.0 0.00 0 1.1 0.09 0 6.5 1.79 +/- 7.99E-02 1 0.4 0.08 0 0.0 0.00 0 0.2 0.02 0 3.4 1.14 Min 0.29 0 2.5 0.15 0 0.0 0.00 0 0.8 0.06 0 2.4 0.45 Max 0.64 3 4.1 0.43 0 0.0 0.01 0 1.7 0.13 0 15.6 4.38 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 16 3 0 2 36 16 4 0 3 39 16 1 0 4 39 14 2 1 (GLU- 91) 5 38 17 0 1 (VAL 84) 6 34 14 5 3 (TYR 87, GLU- 91, ALA 92) 7 36 12 4 4 (VAL 84, TYR 87, GLU- 90, SER 100) 8 40 14 2 0 9 39 13 4 0 10 38 16 2 0 11 40 13 2 1 (SER 83) 12 38 13 3 2 (ARG+ 94, TYR 101) 13 36 17 2 1 (SER 83) 14 38 16 1 1 (ARG+ 94) 15 39 15 0 2 (ALA 92, SER 100) 16 33 18 4 1 (MET 98) 17 36 12 6 2 (SER 83, GLN 89) 18 38 18 0 0 19 40 12 4 0 20 37 14 1 4 (SER 83, VAL 84, ALA 95, TYR 101) all 67% 26% 4% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 28-Feb-2005 21:19:49