08-Feb-2005 14:28:19 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, 1868 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 50.947 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 11 HB3 ARG+ 78 1.959 2.021 0.067 7 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 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 56 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, 1008 peaks, 575 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 1.272 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 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 84 655 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 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 50.947 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 11 HB3 ARG+ 78 1.959 2.021 0.067 7 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 415 of 1225 peaks, 415 of 1225 assignments selected. Calibration function: 3.00E+06 * 1/d**6 360 upper limits added, 3 at lower, 1 at upper limit, average 3.52 A. Calibration class: side-chain 596 of 1225 peaks, 596 of 1225 assignments selected. 596 of 1225 peaks, 596 of 1225 assignments selected. Calibration function: 5.21E+05 * 1/d**4 459 upper limits added, 27 at lower, 95 at upper limit, average 4.49 A. Calibration class: methyl 214 of 1225 peaks, 214 of 1225 assignments selected. Calibration function: 1.74E+05 * 1/d**4 195 upper limits added, 1 at lower, 24 at upper limit, average 5.20 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, 575 peaks, 575 assignments. - bc019267: peaks set volume=abs(volume) Volume of 575 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 1.272 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 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 417 of 575 peaks, 417 of 575 assignments selected. Calibration function: 7.00E+06 * 1/d**6 347 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 113 of 575 peaks, 113 of 575 assignments selected. 113 of 575 peaks, 113 of 575 assignments selected. Calibration function: 1.22E+06 * 1/d**4 104 upper limits added, 4 at lower, 32 at upper limit, average 5.05 A. Calibration class: methyl 45 of 575 peaks, 45 of 575 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, 496 upper limits, 496 assignments. - bc019267: distance delete 496 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 1.272 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 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=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 134 peaks, 0 of 134 assignments selected. Calibration function: 9.50E+05 * 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: 1.65E+05 * 1/d**4 99 upper limits added, 6 at lower, 0 at upper limit, average 5.51 A. Calibration class: methyl 17 of 134 peaks, 17 of 134 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, 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, 496 upper limits, 496 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: 798 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HA SER 63 - HN LYS+ 67 4.00 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 18.50 Upper HG13 ILE 61 - HD22 ASN 65 18.50 Upper HG12 ILE 61 - HD21 ASN 65 18.50 Upper HG13 ILE 61 - HD21 ASN 65 18.50 Upper HG3 PRO 46 - HB2 TYR 59 19.00 Upper HB2 PRO 46 - HB3 TYR 59 19.00 Upper HG3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper 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 HG LEU 66 - QE PHE 70 11.75 Upper HN ARG+ 52 - HG LEU 66 10.50 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 HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 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 7.00 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 7.00 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper HB3 CYS- 53 - HN ARG+ 58 6.00 Upper HB2 CYS- 53 - QE PHE 70 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 18.50 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 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 - HA1 GLY 49 13.75 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA2 GLY 49 13.75 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 QB ALA 55 - HE1 HIS 75 1.00 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 6.00 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 15.50 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 HG12 ILE 61 - HD22 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 4.00 Upper HA1 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 7.00 Upper QE PHE 60 - HN LEU 66 14.00 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 HD2 ARG+ 52 - QE TYR 59 15.50 Upper HB2 ARG+ 52 - QE TYR 59 15.50 Upper HB3 ARG+ 52 - QE TYR 59 15.50 Upper HG2 ARG+ 52 - QE TYR 59 15.50 Upper HG3 ARG+ 52 - QE TYR 59 15.50 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 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 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 16.50 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 16.50 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 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 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 14.00 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, 794 upper limits, 794 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 235 227 211 125 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.40289. Structure annealed in 13 s, f = 1.10342. Structure annealed in 13 s, f = 0.817763. Structure annealed in 13 s, f = 1.35546. Structure annealed in 13 s, f = 0.498860. Structure annealed in 13 s, f = 0.506640. Structure annealed in 13 s, f = 0.931104. Structure annealed in 13 s, f = 0.348940. Structure annealed in 13 s, f = 2.52570. Structure annealed in 14 s, f = 0.493994. Structure annealed in 12 s, f = 14.2381. Structure annealed in 13 s, f = 0.984130. Structure annealed in 13 s, f = 0.748190. Structure annealed in 13 s, f = 0.932344. Structure annealed in 13 s, f = 0.352863. Structure annealed in 13 s, f = 0.694269. Structure annealed in 13 s, f = 4.82935. Structure annealed in 13 s, f = 0.619728. Structure annealed in 13 s, f = 5.27709. Structure annealed in 13 s, f = 0.378181. Structure annealed in 13 s, f = 0.768015. Structure annealed in 13 s, f = 1.06150. Structure annealed in 13 s, f = 0.547123. Structure annealed in 13 s, f = 0.614133. Structure annealed in 13 s, f = 0.816625. Structure annealed in 13 s, f = 6.12557. Structure annealed in 13 s, f = 0.633143. Structure annealed in 13 s, f = 1.09367. Structure annealed in 13 s, f = 0.629602. Structure annealed in 13 s, f = 1.01529. Structure annealed in 13 s, f = 3.25383. Structure annealed in 13 s, f = 1.41555. Structure annealed in 13 s, f = 0.313648. Structure annealed in 13 s, f = 0.891126. Structure annealed in 13 s, f = 0.629093. Structure annealed in 13 s, f = 0.858399. Structure annealed in 13 s, f = 0.895960. Structure annealed in 13 s, f = 0.815513. Structure annealed in 13 s, f = 1.92906. Structure annealed in 13 s, f = 0.733806. Structure annealed in 13 s, f = 5.82430. Structure annealed in 13 s, f = 0.861014. Structure annealed in 12 s, f = 0.738296. Structure annealed in 12 s, f = 0.697877. Structure annealed in 13 s, f = 4.45195. Structure annealed in 13 s, f = 0.895922. Structure annealed in 13 s, f = 0.496309. Structure annealed in 13 s, f = 0.434384. Structure annealed in 13 s, f = 1.39178. Structure annealed in 14 s, f = 0.461249. Structure annealed in 13 s, f = 0.958191. Structure annealed in 13 s, f = 0.485420. Structure annealed in 13 s, f = 0.641282. Structure annealed in 13 s, f = 0.476983. Structure annealed in 13 s, f = 0.409812. Structure annealed in 13 s, f = 0.953703. Structure annealed in 13 s, f = 0.683809. Structure annealed in 13 s, f = 0.604492. Structure annealed in 13 s, f = 1.27174. Structure annealed in 13 s, f = 1.51941. Structure annealed in 13 s, f = 0.718100. Structure annealed in 13 s, f = 0.377999. Structure annealed in 13 s, f = 0.347817. Structure annealed in 13 s, f = 1.32449. Structure annealed in 13 s, f = 5.64526. Structure annealed in 13 s, f = 0.605401. Structure annealed in 13 s, f = 0.840554. Structure annealed in 13 s, f = 0.659167. Structure annealed in 13 s, f = 0.837428. Structure annealed in 13 s, f = 0.844041. Structure annealed in 13 s, f = 12.6051. Structure annealed in 13 s, f = 0.626070. Structure annealed in 13 s, f = 1.37361. Structure annealed in 13 s, f = 1.04125. Structure annealed in 13 s, f = 0.896482. Structure annealed in 13 s, f = 6.49700. Structure annealed in 13 s, f = 0.674834. Structure annealed in 13 s, f = 0.846251. Structure annealed in 13 s, f = 1.21212. Structure annealed in 13 s, f = 0.703464. Structure annealed in 13 s, f = 0.742079. Structure annealed in 13 s, f = 1.10335. Structure annealed in 13 s, f = 0.921887. Structure annealed in 13 s, f = 0.580257. Structure annealed in 13 s, f = 0.709577. Structure annealed in 13 s, f = 0.828495. Structure annealed in 13 s, f = 0.422642. Structure annealed in 13 s, f = 0.792291. Structure annealed in 13 s, f = 5.05878. Structure annealed in 13 s, f = 7.85153. Structure annealed in 13 s, f = 1.04158. Structure annealed in 13 s, f = 0.862261. Structure annealed in 13 s, f = 0.850406. Structure annealed in 13 s, f = 1.02169. Structure annealed in 12 s, f = 4.64159. Structure annealed in 13 s, f = 1.85805. Structure annealed in 12 s, f = 0.960042. Structure annealed in 13 s, f = 0.503179. Structure annealed in 13 s, f = 0.351521. Structure annealed in 13 s, f = 0.812601. 100 structures finished in 134 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 0.31 1 2.7 0.22 0 0.0 0.00 0 0.8 0.05 0 4.5 1.73 2 0.35 0 3.0 0.15 0 0.0 0.00 0 1.1 0.09 0 3.6 1.56 3 0.35 1 2.7 0.24 0 0.0 0.00 0 1.1 0.09 0 8.4 2.01 4 0.35 1 3.0 0.25 0 0.0 0.01 0 1.0 0.08 0 6.1 1.41 5 0.35 1 2.6 0.21 0 0.0 0.00 0 1.2 0.11 0 6.9 1.91 6 0.38 1 2.9 0.25 0 0.0 0.00 0 1.0 0.07 0 3.6 1.09 7 0.38 0 3.1 0.17 0 0.0 0.01 0 1.4 0.07 0 6.9 0.92 8 0.41 0 3.4 0.16 0 0.0 0.00 0 1.1 0.15 0 4.3 1.32 9 0.42 2 3.0 0.27 0 0.0 0.01 0 1.0 0.09 0 7.8 3.41 10 0.43 0 3.2 0.19 0 0.0 0.00 0 1.2 0.08 0 10.7 3.27 11 0.46 1 3.1 0.27 0 0.0 0.00 0 1.2 0.15 0 10.2 1.42 12 0.48 0 3.7 0.20 0 0.0 0.00 0 1.7 0.09 0 6.3 1.33 13 0.49 1 3.4 0.20 0 0.0 0.00 0 1.6 0.10 0 9.0 2.09 14 0.49 1 3.4 0.25 0 0.0 0.00 0 1.4 0.12 0 3.8 0.68 15 0.50 0 3.6 0.19 0 0.0 0.00 0 1.2 0.12 0 11.6 2.51 16 0.50 1 3.1 0.31 0 0.0 0.03 0 1.3 0.15 0 5.7 0.91 17 0.50 2 3.5 0.29 0 0.0 0.00 0 1.1 0.09 0 7.8 1.85 18 0.51 1 3.3 0.21 0 0.0 0.00 0 1.6 0.13 0 6.3 1.62 19 0.55 1 3.7 0.43 0 0.0 0.00 0 0.9 0.06 0 6.2 1.82 20 0.58 2 3.3 0.36 0 0.0 0.00 0 1.6 0.10 0 9.6 1.15 Ave 0.44 1 3.2 0.24 0 0.0 0.00 0 1.2 0.10 0 7.0 1.70 +/- 7.42E-02 1 0.3 0.07 0 0.0 0.01 0 0.3 0.03 0 2.3 0.70 Min 0.31 0 2.6 0.15 0 0.0 0.00 0 0.8 0.05 0 3.6 0.68 Max 0.58 2 3.7 0.43 0 0.0 0.03 0 1.7 0.15 0 11.6 3.41 Overview file MPI_Recv: process in local group is dead (rank 5, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) "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 13 5 1 (SER 83) 2 37 14 2 3 (VAL 84, ARG+ 94, ALA 95) 3 36 16 2 2 (ARG+ 94, TYR 101) 4 39 16 1 0 5 40 13 2 1 (GLU- 91) 6 39 14 1 2 (SER 83, ARG+ 94) 7 39 14 2 1 (GLU- 91) 8 37 14 4 1 (ARG+ 94) 9 40 14 2 0 10 36 15 4 1 (SER 83) 11 37 16 3 0 12 41 13 2 0 13 41 9 5 1 (ARG+ 94) 14 36 15 4 1 (MET 98) 15 38 17 1 0 16 35 20 1 0 17 37 16 3 0 18 38 14 2 2 (VAL 84, GLU- 93) 19 37 13 2 4 (GLU- 91, ALA 92, ARG+ 94, SER 100) 20 39 13 1 3 (VAL 84, ARG+ 94, SER 100) all 68% 26% 4% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 3, MPI_COMM_WORLD) Rank (3, MPI_COMM_WORLD): Call stack within LAM: Rank (3, MPI_COMM_WORLD): - MPI_Recv() Rank (3, MPI_COMM_WORLD): - MPI_Bcast() Rank (3, MPI_COMM_WORLD): - main() Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() Rank (5, MPI_COMM_WORLD): Call stack within LAM: Rank (5, MPI_COMM_WORLD): - MPI_Recv() Rank (5, MPI_COMM_WORLD): - MPI_Bcast() Rank (5, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 8, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() 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 08-Feb-2005 14:31:12