07-Feb-2005 23:13:44 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, 692 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, 1845 peaks, 1197 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 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 HB3 LEU 82 1.789 1.777 0.036 8 QD2 LEU 82 0.902 0.901 0.030 14 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.241 0.033 4 HB3 GLU- 85 1.752 1.902 0.157 5 16 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 398 3 -0.779 CD PRO 37 408 3 -0.816 CD PRO 37 410 3 -0.779 CD PRO 37 653 2 0.324 HB3 PRO 37 711 1 0.062 HB3 ARG+ 78 711 2 0.062 HB3 ARG+ 78 763 1 0.288 HB3 PRO 43 766 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 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 2045 1 0.036 HN ASP- 44 2197 2 0.139 HB3 GLU- 85 2263 2 0.033 HB3 LYS+ 77 2328 1 0.033 HN GLU- 85 2328 2 0.150 HB3 GLU- 85 2329 1 0.157 HB3 GLU- 85 2329 2 0.150 HB3 GLU- 85 2331 2 0.150 HB3 GLU- 85 2336 2 0.062 HB3 ARG+ 78 2337 2 0.062 HB3 ARG+ 78 2346 1 -0.037 HD3 PRO 37 2360 1 0.036 HN ASP- 44 2438 3 -0.816 CD PRO 37 2439 3 -0.779 CD PRO 37 2442 1 0.036 HN ASP- 44 2490 1 -0.039 HB VAL 84 2502 3 -0.810 CD PRO 37 2506 1 0.040 HB3 LYS+ 77 2506 2 0.033 HB3 LYS+ 77 2529 1 -0.036 HB3 LEU 82 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 47 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 692 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 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 10 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 203 1 -0.031 HA GLN 89 302 1 -0.036 HB3 LYS+ 73 431 1 -0.074 HB3 LEU 50 471 1 -0.034 HA CYSZ 56 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 554 1 0.032 HN VAL 84 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYSZ 56 667 1 -0.035 HB3 LEU 82 708 1 -0.051 HB3 PRO 46 780 1 0.039 HA LEU 45 900 1 0.150 HB3 GLU- 85 15 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 692 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, 692 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 1783. Peak list "./c13no.peaks" read, 1186 peaks, 1186 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1186 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 HB3 LYS+ 77 1.895 1.928 0.040 4 HB3 ARG+ 78 1.959 2.021 0.062 5 HB3 LEU 82 1.789 1.777 0.036 8 QD2 LEU 82 0.902 0.895 0.030 12 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 5 15 shifts with spread larger than tolerance. - bc019267: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 395 of 1186 peaks, 395 of 1186 assignments selected. Calibration function: 3.00E+06 * 1/d**6 339 upper limits added, 3 at lower, 1 at upper limit, average 3.54 A. Calibration class: side-chain 581 of 1186 peaks, 581 of 1186 assignments selected. 581 of 1186 peaks, 581 of 1186 assignments selected. Calibration function: 5.21E+05 * 1/d**4 447 upper limits added, 27 at lower, 94 at upper limit, average 4.49 A. Calibration class: methyl 210 of 1186 peaks, 210 of 1186 assignments selected. Calibration function: 1.74E+05 * 1/d**4 191 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, 977 upper limits, 977 assignments. - bc019267: distance delete 977 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 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - bc019267: caliba bb=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 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 131 peaks, 131 assignments. - bc019267: peaks set volume=abs(volume) Volume of 131 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 131 peaks, 0 of 131 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 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, 977 upper limits, 977 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 479 upper limits, 479 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 113 upper limits, 113 assignments. - bc019267: read upl zinc.upl append Distance constraint file "zinc.upl" read, 10 upper limits, 10 assignments. - bc019267: read lol zinc.lol append Distance constraint file "zinc.lol" read, 10 upper limits, 10 assignments. - bc019267: distance modify Number of modified constraints: 783 - 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 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 8.00 Upper HA PHE 70 - HB2 HIS 75 8.00 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 - 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 ARG+ 52 - QE TYR 59 15.50 Upper HB2 ARG+ 52 - QD TYR 59 15.50 Upper HD3 ARG+ 52 - QE TYR 59 15.50 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 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 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 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 7.00 Upper HB2 CYS- 53 - HN ARG+ 58 6.00 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper HG12 ILE 61 - HB3 ASN 65 18.50 Upper HD3 PRO 46 - HB2 TYR 59 19.00 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 6.75 Upper HD3 ARG+ 78 - QD2 LEU 82 6.75 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 QD2 LEU 45 - HA1 GLY 49 14.25 Upper QD1 ILE 61 - HD22 ASN 65 18.50 Upper HE1 HIS 75 - QD1 LEU 79 8.00 Upper HB2 CYS- 53 - QD1 LEU 66 10.00 Upper HB3 CYS- 53 - QD1 LEU 66 10.00 Upper QB ALA 55 - HE1 HIS 75 2.00 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 8.00 Upper HG LEU 45 - HN LEU 50 7.25 Upper HB3 CYS- 53 - HN ARG+ 58 6.00 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 HG12 ILE 61 - HD22 ASN 65 18.50 Upper QD1 ILE 61 - HD21 ASN 65 18.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 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 ASN 65 14.00 Upper QD PHE 60 - HB2 ASN 65 14.00 Upper QD PHE 60 - HB3 LEU 66 14.00 Upper QD PHE 60 - HB2 LEU 66 14.00 Upper QD PHE 60 - HG LEU 66 14.00 Upper QD PHE 60 - HN ASN 65 14.00 Upper HA CYS- 53 - QE PHE 70 7.00 Upper QE PHE 70 - HE1 HIS 75 8.00 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 8.00 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 HB3 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 8.00 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 75 - QD2 LEU 79 8.00 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 8.00 Upper HD2 HIS 75 - QD1 LEU 79 8.00 Upper QD TYR 87 - QB ALA 92 3.75 Upper ZN CYSZ 56 - NE2 HIS 69 5.00 Upper ZN CYSZ 56 - NE2 HIS 75 2.50 Upper SG CYS- 53 - NE2 HIS 75 0.00 Upper SG CYSZ 56 - NE2 HIS 75 2.50 Upper SG CYSZ 56 - NE2 HIS 69 5.00 Upper SG CYS- 53 - NE2 HIS 69 3.50 Upper NE2 HIS 69 - NE2 HIS 75 4.00 Lower ZN CYSZ 56 - NE2 HIS 69 5.00 Lower ZN CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYS- 53 - NE2 HIS 69 3.50 Lower SG CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 Lower NE2 HIS 69 - NE2 HIS 75 4.00 Upper QB PHE 41 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 Upper HA LEU 45 - QB TYR 59 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 9.00 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 7.00 Upper QB CYS- 53 - HZ PHE 70 7.00 Upper QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 6.00 Upper QB PHE 60 - HN LEU 66 14.00 Upper QB PHE 60 - QQD LEU 66 14.00 Upper QD PHE 60 - QB LEU 66 14.00 Upper QD PHE 60 - QQD LEU 66 14.00 Upper QE PHE 60 - QQD LEU 66 14.00 Upper HN ILE 61 - QB ASN 65 18.50 Upper QG2 ILE 61 - QD2 ASN 65 18.50 Upper QG1 ILE 61 - QB ASN 65 18.50 Upper HG12 ILE 61 - HB2 ASN 65 18.50 Upper HG13 ILE 61 - HB2 ASN 65 18.50 Upper QD1 ILE 61 - QD2 ASN 65 18.50 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HA PHE 70 - QB HIS 75 8.00 Upper QB PHE 70 - QB HIS 75 8.00 Upper QB PHE 70 - HD2 HIS 75 8.00 Upper HN SER 72 - QE LYS+ 76 1.50 Upper QG LYS+ 73 - HN LYS+ 77 2.50 Upper QE LYS+ 73 - QG LYS+ 77 2.50 Upper HD2 HIS 75 - QQD LEU 79 8.00 Upper HE1 HIS 75 - QQD LEU 79 8.00 Upper QG ARG+ 78 - QQD LEU 82 6.75 Upper QD ARG+ 78 - QQD LEU 82 6.75 Upper HD2 ARG+ 78 - QD1 LEU 82 6.75 Upper HD3 ARG+ 78 - QD1 LEU 82 6.75 Upper 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 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 774 upper limits, 774 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 229 227 197 130 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 6.33940. Structure annealed in 13 s, f = 2.67381. Structure annealed in 12 s, f = 2.88021. Structure annealed in 12 s, f = 2.04380. Structure annealed in 12 s, f = 3.36543. Structure annealed in 12 s, f = 9.71242. Structure annealed in 12 s, f = 4.38554. Structure annealed in 12 s, f = 1.45435. Structure annealed in 13 s, f = 1.93607. Structure annealed in 13 s, f = 1.82727. Structure annealed in 12 s, f = 1.62492. Structure annealed in 12 s, f = 1.52308. Structure annealed in 12 s, f = 1.29942. Structure annealed in 12 s, f = 1.46549. Structure annealed in 12 s, f = 1.64837. Structure annealed in 12 s, f = 2.00978. Structure annealed in 12 s, f = 1.45883. Structure annealed in 12 s, f = 2.30581. Structure annealed in 13 s, f = 1.34182. Structure annealed in 13 s, f = 1.37708. Structure annealed in 12 s, f = 6.59874. Structure annealed in 12 s, f = 1.90986. Structure annealed in 12 s, f = 1.76452. Structure annealed in 13 s, f = 2.19467. Structure annealed in 12 s, f = 1.19252. Structure annealed in 12 s, f = 4.85056. Structure annealed in 12 s, f = 2.27639. Structure annealed in 13 s, f = 8.04772. Structure annealed in 13 s, f = 1.33363. Structure annealed in 13 s, f = 1.33645. Structure annealed in 12 s, f = 1.79975. Structure annealed in 12 s, f = 1.60080. Structure annealed in 12 s, f = 9.37307. Structure annealed in 12 s, f = 4.93212. Structure annealed in 13 s, f = 1.56208. Structure annealed in 12 s, f = 1.48659. Structure annealed in 12 s, f = 2.63454. Structure annealed in 12 s, f = 1.59606. Structure annealed in 13 s, f = 2.83977. Structure annealed in 13 s, f = 21.9077. Structure annealed in 12 s, f = 2.19290. Structure annealed in 12 s, f = 1.46095. Structure annealed in 13 s, f = 2.89406. Structure annealed in 12 s, f = 2.75345. Structure annealed in 12 s, f = 1.80872. Structure annealed in 12 s, f = 2.09862. Structure annealed in 13 s, f = 1.39542. Structure annealed in 12 s, f = 2.03390. Structure annealed in 12 s, f = 4.45501. Structure annealed in 13 s, f = 19.2617. Structure annealed in 12 s, f = 1.40236. Structure annealed in 12 s, f = 8.77385. Structure annealed in 12 s, f = 2.36521. Structure annealed in 13 s, f = 1.83246. Structure annealed in 13 s, f = 35.0027. Structure annealed in 13 s, f = 1.79689. Structure annealed in 13 s, f = 1.88583. Structure annealed in 12 s, f = 1.33317. Structure annealed in 12 s, f = 1.41914. Structure annealed in 12 s, f = 1.24693. Structure annealed in 12 s, f = 2.05470. Structure annealed in 12 s, f = 1.82007. Structure annealed in 12 s, f = 5.67039. Structure annealed in 12 s, f = 2.08976. Structure annealed in 12 s, f = 9.18817. Structure annealed in 12 s, f = 1.46672. Structure annealed in 13 s, f = 1.61851. Structure annealed in 12 s, f = 1.51142. Structure annealed in 13 s, f = 3.96358. Structure annealed in 13 s, f = 1.33303. Structure annealed in 12 s, f = 1.64853. Structure annealed in 12 s, f = 22.5383. Structure annealed in 12 s, f = 1.84569. Structure annealed in 12 s, f = 3.59382. Structure annealed in 13 s, f = 1.94399. Structure annealed in 12 s, f = 1.49353. Structure annealed in 12 s, f = 1.58644. Structure annealed in 13 s, f = 1.59594. Structure annealed in 12 s, f = 2.24072. Structure annealed in 12 s, f = 1.64983. Structure annealed in 12 s, f = 8.02666. Structure annealed in 13 s, f = 2.00588. Structure annealed in 12 s, f = 2.09732. Structure annealed in 12 s, f = 2.35525. Structure annealed in 12 s, f = 4.13295. Structure annealed in 13 s, f = 2.28544. Structure annealed in 12 s, f = 6.56916. Structure annealed in 13 s, f = 4.34922. Structure annealed in 13 s, f = 1.29322. Structure annealed in 13 s, f = 3.83077. Structure annealed in 12 s, f = 3.00679. Structure annealed in 12 s, f = 11.5412. Structure annealed in 13 s, f = 2.27700. Structure annealed in 12 s, f = 1.37388. Structure annealed in 12 s, f = 1.81339. Structure annealed in 13 s, f = 1.46674. Structure annealed in 12 s, f = 1.63008. Structure annealed in 12 s, f = 1.60371. Structure annealed in 13 s, f = 1.96945. Structure annealed in 13 s, f = 8.62307. 100 structures finished in 128 s (1 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 1.19 1 2.8 0.29 0 0.3 0.08 0 1.2 0.09 0 2.7 0.71 2 1.25 0 3.4 0.19 0 0.3 0.09 0 1.4 0.10 0 3.6 1.33 3 1.29 0 3.3 0.20 0 0.3 0.09 0 1.4 0.19 0 4.5 1.37 4 1.30 1 3.4 0.22 0 0.3 0.09 0 1.2 0.12 0 8.2 1.99 5 1.33 2 3.2 0.37 0 0.3 0.08 0 1.4 0.10 0 5.2 1.62 6 1.33 0 3.4 0.18 0 0.4 0.08 1 1.4 0.23 0 7.3 2.02 7 1.33 1 3.9 0.26 0 0.3 0.09 0 1.5 0.11 0 5.7 1.93 8 1.34 2 4.1 0.22 0 0.3 0.08 0 1.4 0.10 0 7.6 1.65 9 1.34 2 3.4 0.26 0 0.3 0.08 0 1.6 0.10 0 4.4 0.94 10 1.37 3 3.6 0.25 0 0.3 0.09 0 1.5 0.14 0 4.9 0.84 11 1.38 2 4.1 0.28 0 0.3 0.09 0 1.3 0.10 0 6.6 1.35 12 1.40 1 3.9 0.24 0 0.4 0.09 0 1.3 0.12 0 10.2 1.81 13 1.40 2 4.0 0.24 0 0.3 0.09 0 1.5 0.15 0 7.2 2.23 14 1.42 2 3.8 0.24 0 0.4 0.09 0 1.6 0.10 0 9.1 1.76 15 1.45 2 4.0 0.43 0 0.3 0.08 0 1.1 0.11 0 3.5 1.12 16 1.46 2 3.9 0.32 0 0.3 0.09 0 1.6 0.15 0 5.9 1.94 17 1.46 5 4.1 0.25 0 0.3 0.09 0 1.3 0.14 0 5.9 1.83 18 1.47 1 4.2 0.26 0 0.3 0.09 0 1.8 0.14 0 8.4 2.47 19 1.47 3 4.1 0.27 0 0.3 0.09 0 1.3 0.09 0 13.3 2.41 20 1.47 2 4.1 0.23 0 0.4 0.09 0 1.7 0.11 0 12.6 3.38 Ave 1.37 2 3.7 0.26 0 0.3 0.09 0 1.4 0.12 0 6.8 1.73 +/- 7.70E-02 1 0.4 0.06 0 0.0 0.00 0 0.2 0.03 0 2.8 0.61 Min 1.19 0 2.8 0.18 0 0.3 0.08 0 1.1 0.09 0 2.7 0.71 Max 1.47 5 4.2 0.43 0 0.4 0.09 1 1.8 0.23 0 13.3 3.38 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 33 20 1 2 (GLU- 40, MET 98) 2 35 15 6 0 3 32 22 1 1 (VAL 84) 4 38 17 1 0 5 36 17 1 2 (SER 88, ARG+ 94) 6 36 15 5 0 7 38 16 1 1 (GLN 89) 8 33 16 3 4 (VAL 84, GLU- 91, ALA 92, ARG+ 94) 9 33 19 3 1 (SER 100) 10 35 18 2 1 (GLU- 85) 11 35 16 5 0 12 36 16 4 0 13 36 18 2 0 14 39 15 1 1 (GLU- 91) 15 34 19 3 0 16 36 16 3 1 (VAL 84) 17 36 15 5 0 18 33 18 4 1 (MET 98) 19 36 16 2 2 (GLU- 40, ARG+ 94) 20 39 10 6 1 (SER 88) all 63% 30% 5% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 8, MPI_COMM_WORLD) Rank (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - main() Rank (9, MPI_COMM_WORLD): Call stack within LAM: Rank (9, MPI_COMM_WORLD): - MPI_Recv() Rank (9, MPI_COMM_WORLD): - MPI_Bcast() Rank (9, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 07-Feb-2005 23:16:30