07-Feb-2005 23:13:33 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, 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: 770 - 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 - HB3 TYR 59 19.00 Upper HG3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper HB3 ARG+ 52 - QE TYR 59 15.50 Upper HB2 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 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 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 - 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 - HB3 TYR 59 19.00 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 6.75 Upper HD3 ARG+ 78 - QD2 LEU 82 6.75 Upper QD2 LEU 45 - HA2 GLY 49 14.25 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA1 GLY 49 14.25 Upper QD1 ILE 61 - HD22 ASN 65 18.50 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 8.00 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 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 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 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 4.00 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 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 6.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 14.00 Upper HB3 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 HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 15.50 Upper HD2 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 1.00 Upper HE1 HIS 75 - QD1 LEU 79 8.00 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 8.00 Upper HD2 HIS 75 - QD1 LEU 79 8.00 Upper QD TYR 87 - QB ALA 92 3.75 Upper QD2 LEU 45 - QE TYR 59 16.50 Upper ZN CYSZ 56 - NE2 HIS 69 3.00 Upper ZN CYSZ 56 - NE2 HIS 75 0.50 Lower ZN CYSZ 56 - NE2 HIS 69 3.00 Lower ZN CYSZ 56 - NE2 HIS 75 0.50 Upper QB PHE 41 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 Upper HA LEU 45 - QB TYR 59 16.50 Upper QB LEU 45 - HN GLY 49 14.25 Upper QB LEU 45 - QA GLY 49 14.25 Upper HB2 LEU 45 - HA2 GLY 49 14.25 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper QB LEU 45 - QD TYR 59 16.50 Upper QQD LEU 45 - HN GLY 49 14.25 Upper QQD LEU 45 - QA GLY 49 14.25 Upper QD1 LEU 45 - HA1 GLY 49 14.25 Upper QD1 LEU 45 - HA2 GLY 49 14.25 Upper QQD LEU 45 - QD TYR 59 16.50 Upper QQD LEU 45 - QE TYR 59 16.50 Upper QG PRO 46 - QB TYR 59 19.00 Upper HG2 PRO 46 - HB2 TYR 59 19.00 Upper HG2 PRO 46 - HB3 TYR 59 19.00 Upper QG PRO 46 - QD TYR 59 19.00 Upper QD PRO 46 - QB TYR 59 19.00 Upper HD2 PRO 46 - HB2 TYR 59 19.00 Upper HD2 PRO 46 - HB3 TYR 59 19.00 Upper QA GLY 47 - HD2 HIS 51 0.75 Upper QA GLY 49 - QD TYR 59 6.00 Upper QA GLY 49 - QE TYR 59 6.00 Upper HN HIS 51 - QB PHE 60 3.75 Upper QB HIS 51 - QB LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper QB HIS 51 - HG LEU 66 9.00 Upper HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 10.50 Upper QB ARG+ 52 - QD TYR 59 15.50 Upper QB ARG+ 52 - QE TYR 59 15.50 Upper QG ARG+ 52 - QE TYR 59 15.50 Upper QD ARG+ 52 - QE TYR 59 15.50 Upper HN CYS- 53 - QQD LEU 66 10.00 Upper HA CYS- 53 - QQD LEU 66 10.00 Upper QB CYS- 53 - HN ALA 57 8.00 Upper QB CYS- 53 - QE PHE 60 10.75 Upper QB CYS- 53 - HZ PHE 60 10.75 Upper QB CYS- 53 - QQD LEU 66 10.00 Upper HB2 CYS- 53 - QD2 LEU 66 10.00 Upper HB3 CYS- 53 - QD2 LEU 66 10.00 Upper QB CYS- 53 - QD PHE 70 6.00 Upper QB CYS- 53 - HZ PHE 70 6.00 Upper QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 4.00 Upper QB PHE 60 - HN LEU 66 14.00 Upper QB PHE 60 - QQD LEU 66 14.00 Upper QD PHE 60 - QB LEU 66 14.00 Upper QD PHE 60 - QQD LEU 66 14.00 Upper QE PHE 60 - QQD LEU 66 14.00 Upper HN ILE 61 - QB ASN 65 18.50 Upper QG2 ILE 61 - QD2 ASN 65 18.50 Upper QG1 ILE 61 - QB ASN 65 18.50 Upper HG12 ILE 61 - HB2 ASN 65 18.50 Upper HG13 ILE 61 - HB2 ASN 65 18.50 Upper QD1 ILE 61 - QD2 ASN 65 18.50 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HA PHE 70 - QB HIS 75 7.00 Upper QB PHE 70 - QB HIS 75 7.00 Upper QB PHE 70 - HD2 HIS 75 7.00 Upper HN SER 72 - QE LYS+ 76 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, 766 upper limits, 766 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 227 227 195 121 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 5.52396. Structure annealed in 13 s, f = 0.523808. Structure annealed in 13 s, f = 7.04379. Structure annealed in 13 s, f = 0.746298. Structure annealed in 13 s, f = 0.352166. Structure annealed in 12 s, f = 1.64163. Structure annealed in 13 s, f = 0.467893. Structure annealed in 13 s, f = 0.768917. Structure annealed in 13 s, f = 1.98179. Structure annealed in 13 s, f = 7.37341. Structure annealed in 12 s, f = 1.82931. Structure annealed in 13 s, f = 0.458203. Structure annealed in 13 s, f = 0.777881. Structure annealed in 12 s, f = 1.61619. Structure annealed in 13 s, f = 3.62462. Structure annealed in 12 s, f = 0.459068. Structure annealed in 13 s, f = 0.890975. Structure annealed in 13 s, f = 1.75785. Structure annealed in 13 s, f = 18.3459. Structure annealed in 13 s, f = 1.29131. Structure annealed in 12 s, f = 0.939301. Structure annealed in 13 s, f = 0.915002. Structure annealed in 13 s, f = 0.812054. Structure annealed in 13 s, f = 0.606235. Structure annealed in 13 s, f = 0.348610. Structure annealed in 13 s, f = 0.774706. Structure annealed in 13 s, f = 0.755720. Structure annealed in 13 s, f = 0.820017. Structure annealed in 13 s, f = 0.497963. Structure annealed in 13 s, f = 1.01391. Structure annealed in 12 s, f = 1.90561. Structure annealed in 12 s, f = 0.622716. Structure annealed in 13 s, f = 0.738937. Structure annealed in 13 s, f = 0.435838. Structure annealed in 13 s, f = 8.18131. Structure annealed in 13 s, f = 0.643515. Structure annealed in 13 s, f = 5.26962. Structure annealed in 13 s, f = 0.948168. Structure annealed in 13 s, f = 0.788789. Structure annealed in 13 s, f = 0.539534. Structure annealed in 12 s, f = 1.97378. Structure annealed in 12 s, f = 1.69965. Structure annealed in 13 s, f = 0.417509. Structure annealed in 13 s, f = 0.272514. Structure annealed in 12 s, f = 1.36908. Structure annealed in 13 s, f = 0.662831. Structure annealed in 12 s, f = 0.639417. Structure annealed in 13 s, f = 1.84839. Structure annealed in 13 s, f = 0.948818. Structure annealed in 13 s, f = 0.976328. Structure annealed in 12 s, f = 1.16047. Structure annealed in 13 s, f = 0.420930. Structure annealed in 13 s, f = 0.461245. Structure annealed in 13 s, f = 0.727946. Structure annealed in 13 s, f = 0.901050. Structure annealed in 13 s, f = 1.10943. Structure annealed in 13 s, f = 1.15617. Structure annealed in 13 s, f = 1.15768. Structure annealed in 13 s, f = 3.73472. Structure annealed in 13 s, f = 0.689860. Structure annealed in 12 s, f = 2.16585. Structure annealed in 12 s, f = 2.35519. Structure annealed in 13 s, f = 0.612071. Structure annealed in 13 s, f = 0.838324. Structure annealed in 13 s, f = 0.834565. Structure annealed in 12 s, f = 0.866347. Structure annealed in 13 s, f = 1.00356. Structure annealed in 13 s, f = 1.43069. Structure annealed in 13 s, f = 1.39805. Structure annealed in 13 s, f = 1.27942. Structure annealed in 12 s, f = 0.640581. Structure annealed in 12 s, f = 1.35795. Structure annealed in 13 s, f = 0.873026. Structure annealed in 13 s, f = 3.79093. Structure annealed in 12 s, f = 7.77989. Structure annealed in 13 s, f = 0.688201. Structure annealed in 13 s, f = 1.07972. Structure annealed in 13 s, f = 1.57821. Structure annealed in 13 s, f = 5.07607. Structure annealed in 13 s, f = 2.06771. Structure annealed in 13 s, f = 1.13201. Structure annealed in 13 s, f = 0.540281. Structure annealed in 13 s, f = 0.550928. Structure annealed in 13 s, f = 1.38456. Structure annealed in 13 s, f = 0.944307. Structure annealed in 13 s, f = 0.655326. Structure annealed in 13 s, f = 0.568343. Structure annealed in 13 s, f = 0.282419. Structure annealed in 13 s, f = 0.655999. Structure annealed in 14 s, f = 0.305442. Structure annealed in 13 s, f = 0.520883. Structure annealed in 12 s, f = 1.30962. Structure annealed in 13 s, f = 0.674071. Structure annealed in 12 s, f = 3.86016. Structure annealed in 13 s, f = 6.38001. Structure annealed in 13 s, f = 31.1440. Structure annealed in 12 s, f = 0.616182. Structure annealed in 13 s, f = 0.345285. Structure annealed in 13 s, f = 1.19374. Structure annealed in 13 s, f = 0.486885. 100 structures finished in 133 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 0.27 1 2.1 0.21 0 0.0 0.00 0 1.1 0.09 0 6.8 1.55 2 0.28 0 2.2 0.18 0 0.0 0.00 0 1.1 0.11 0 3.1 1.02 3 0.31 2 2.3 0.22 0 0.0 0.00 0 0.9 0.11 0 4.9 2.40 4 0.35 0 2.1 0.16 0 0.0 0.00 1 1.1 0.23 0 3.2 0.51 5 0.35 0 3.1 0.18 0 0.0 0.00 0 1.4 0.09 0 8.8 1.51 6 0.35 0 2.5 0.20 0 0.0 0.00 0 1.3 0.14 0 3.5 1.62 7 0.42 1 3.1 0.22 0 0.0 0.00 0 1.3 0.13 0 3.9 0.76 8 0.42 1 2.8 0.22 0 0.0 0.00 0 1.4 0.12 0 6.3 1.28 9 0.44 2 2.7 0.31 0 0.0 0.00 0 1.0 0.07 0 6.5 1.20 10 0.46 1 3.0 0.23 0 0.0 0.00 0 1.5 0.12 0 9.5 1.63 11 0.46 1 3.0 0.37 0 0.0 0.00 0 1.2 0.08 0 4.7 1.36 12 0.46 1 2.8 0.43 0 0.0 0.00 0 1.1 0.12 0 2.2 0.35 13 0.47 1 2.9 0.24 0 0.0 0.00 0 1.4 0.12 0 4.8 1.29 14 0.49 2 3.2 0.25 0 0.0 0.00 0 1.6 0.12 0 5.4 1.79 15 0.50 1 2.6 0.21 0 0.0 0.00 0 2.0 0.19 0 5.2 1.76 16 0.52 0 3.1 0.18 0 0.0 0.00 0 1.8 0.15 0 8.9 1.90 17 0.52 2 3.1 0.37 0 0.0 0.00 0 1.4 0.09 0 6.6 1.51 18 0.54 2 2.6 0.37 0 0.0 0.00 0 1.6 0.16 0 2.3 1.06 19 0.54 1 2.7 0.44 0 0.0 0.00 0 1.5 0.14 0 6.7 2.94 20 0.55 1 3.0 0.32 0 0.0 0.00 0 1.8 0.17 0 12.6 2.16 Ave 0.43 1 2.8 0.26 0 0.0 0.00 0 1.4 0.13 0 5.8 1.48 +/- 8.65E-02 1 0.3 0.09 0 0.0 0.00 0 0.3 0.04 0 2.6 0.60 Min 0.27 0 2.1 0.16 0 0.0 0.00 0 0.9 0.07 0 2.2 0.35 Max 0.55 2 3.2 0.44 0 0.0 0.00 1 2.0 0.23 0 12.6 2.94 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 39 12 4 1 (SER 83) 2 40 11 4 1 (GLU- 85) 3 34 17 5 0 4 37 16 2 1 (ALA 92) 5 37 12 6 1 (SER 83) 6 38 14 4 0 7 41 13 1 1 (SER 88) 8 34 16 6 0 9 37 16 2 1 (VAL 84) 10 33 18 4 1 (VAL 84) 11 35 18 3 0 12 35 17 1 3 (ALA 92, ARG+ 94, MET 98) 13 34 17 4 1 (SER 83) 14 32 22 2 0 15 31 19 5 1 (SER 100) 16 39 10 6 1 (SER 100) 17 35 18 2 1 (SER 83) 18 36 16 3 1 (SER 100) 19 36 15 4 1 (SER 100) 20 36 14 5 1 (ARG+ 94) MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) all 64% 28% 7% 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) Rank (Rank (10, MPI_COMM_WORLD): Call stack within LAM: Rank (10, MPI_COMM_WORLD): - MPI_Recv() Rank (10, MPI_COMM_WORLD): - MPI_Bcast() Rank (10, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 07-Feb-2005 23:16:25