22-Mar-2005 08:25:12 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 Peak list "c13no.peaks" read, 1887 peaks, 1239 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 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 6 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 HB3 PRO 46 2.238 2.215 0.039 16 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HN THR 64 7.904 7.913 0.030 6 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 7 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 19 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 1567 1 -0.039 HB3 PRO 46 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 2328 1 0.033 HN 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 2615 1 0.030 HN THR 64 49 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, 1011 peaks, 576 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 HA ASN 65 4.348 4.311 0.037 4 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 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 203 1 -0.031 HA GLN 89 302 1 -0.036 HB3 LYS+ 73 418 1 -0.037 HA ASN 65 431 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+ 80 576 1 -0.037 HA ASN 65 628 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 46 723 1 -0.032 HA ASN 65 1559 1 -0.032 QD1 LEU 66 1573 1 -0.037 HA ASN 65 19 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, 251 peaks, 131 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 3 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 59 269 1 0.039 HB2 CYSZ 56 3 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 Peak list "./c13no.peaks" read, 1239 peaks, 1239 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1239 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 7 HN ASP- 44 8.306 8.342 0.036 4 HB3 PRO 46 2.238 2.215 0.039 16 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HN THR 64 7.904 7.913 0.030 6 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 7 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.891 0.031 9 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 17 shifts with spread larger than tolerance. - bc019267: caliba bb=2.25E+06 dmax=5.5 Calibration class: backbone 406 of 1239 peaks, 406 of 1239 assignments selected. Calibration function: 2.25E+06 * 1/d**6 351 upper limits added, 7 at lower, 1 at upper limit, average 3.37 A. Calibration class: side-chain 596 of 1239 peaks, 596 of 1239 assignments selected. 596 of 1239 peaks, 596 of 1239 assignments selected. Calibration function: 3.91E+05 * 1/d**4 459 upper limits added, 37 at lower, 57 at upper limit, average 4.24 A. Calibration class: methyl 237 of 1239 peaks, 237 of 1239 assignments selected. Calibration function: 1.30E+05 * 1/d**4 217 upper limits added, 4 at lower, 13 at upper limit, average 5.03 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1027 upper limits, 1027 assignments. - bc019267: distance delete 1027 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 576 peaks, 576 assignments. - bc019267: peaks set volume=abs(volume) Volume of 576 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 HA ASN 65 4.348 4.311 0.037 4 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 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=7.5E+06 dmax=5.5 Calibration class: backbone 416 of 576 peaks, 416 of 576 assignments selected. Calibration function: 7.50E+06 * 1/d**6 346 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 116 of 576 peaks, 116 of 576 assignments selected. 116 of 576 peaks, 116 of 576 assignments selected. Calibration function: 1.30E+06 * 1/d**4 107 upper limits added, 3 at lower, 39 at upper limit, average 5.19 A. Calibration class: methyl 44 of 576 peaks, 44 of 576 assignments selected. Calibration function: 4.34E+05 * 1/d**4 44 upper limits added, 0 at lower, 14 at upper limit, average 5.77 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 497 upper limits, 497 assignments. - bc019267: distance delete 497 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 HA ASN 65 4.348 4.311 0.037 4 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 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=9.75E+05 dmax=5.5 Calibration class: backbone 0 of 131 peaks, 0 of 131 assignments selected. Calibration function: 9.75E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 113 of 131 peaks, 113 of 131 assignments selected. 113 of 131 peaks, 113 of 131 assignments selected. Calibration function: 1.69E+05 * 1/d**4 94 upper limits added, 6 at lower, 0 at upper limit, average 5.42 A. Calibration class: methyl 18 of 131 peaks, 18 of 131 assignments selected. Calibration function: 5.64E+04 * 1/d**4 18 upper limits added, 0 at lower, 0 at upper limit, average 6.03 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 112 upper limits, 112 assignments. - bc019267: distance delete 112 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1027 upper limits, 1027 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 497 upper limits, 497 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 112 upper limits, 112 assignments. - bc019267: read upl zinc.upl append Distance constraint file "zinc.upl" read, 14 upper limits, 14 assignments. - bc019267: read lol zinc.lol append Distance constraint file "zinc.lol" read, 14 upper limits, 14 assignments. - bc019267: distance modify Number of modified constraints: 850 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA2 GLY 47 - HA ILE 61 3.00 Upper HA1 GLY 47 - HA ILE 61 3.00 Upper HA PHE 70 - HB3 HIS 75 7.50 Upper HG12 ILE 61 - HD22 ASN 65 24.25 Upper HG13 ILE 61 - HB3 ASN 65 24.25 Upper HG12 ILE 61 - HD21 ASN 65 24.25 Upper HG3 PRO 46 - HB2 TYR 59 19.00 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper HG3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper HB2 CYSZ 56 - HE1 HIS 69 10.00 Upper HB3 ARG+ 52 - QE TYR 59 14.25 Upper HB2 ARG+ 52 - QD TYR 59 14.25 Upper HD3 ARG+ 52 - QE TYR 59 14.25 Upper HB3 HIS 51 - HG LEU 66 3.50 Upper HA HIS 51 - HG LEU 66 3.50 Upper HG LEU 66 - HZ PHE 70 11.75 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper HB3 CYSZ 56 - HE1 HIS 69 10.00 Upper HB2 HIS 51 - HG LEU 66 3.50 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 9.50 Upper HB3 CYS- 53 - HG LEU 66 9.50 Upper HB2 CYS- 53 - HD2 HIS 69 6.50 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB3 CYS- 53 - HD2 HIS 69 6.50 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 6.50 Upper HG12 ILE 61 - HB3 ASN 65 24.25 Upper HB2 PRO 46 - HB3 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 Upper QD PHE 60 - HB3 ASN 65 18.50 Upper QD PHE 60 - HB2 ASN 65 18.50 Upper HA PHE 70 - HB2 HIS 75 7.50 Upper QG2 ILE 61 - HD22 ASN 65 24.25 Upper QG2 ILE 61 - HD21 ASN 65 24.25 Upper HD2 ARG+ 78 - QD2 LEU 82 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD1 LEU 45 - QE TYR 59 16.50 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper HB3 PHE 41 - QD1 LEU 50 8.00 Upper QD1 ILE 61 - HD22 ASN 65 24.25 Upper QD1 ILE 61 - HD21 ASN 65 24.25 Upper HE1 HIS 75 - QD1 LEU 79 9.50 Upper HB2 CYS- 53 - QD1 LEU 66 9.50 Upper HB3 CYS- 53 - QD1 LEU 66 9.50 Upper HB2 PHE 60 - QD1 LEU 66 20.00 Upper QB ALA 55 - HE1 HIS 75 4.00 Upper HB3 PHE 41 - QD2 LEU 50 8.00 Upper QD PHE 41 - QD2 LEU 50 8.00 Upper QD PHE 41 - QD1 LEU 50 8.00 Upper HB2 PRO 46 - QG2 ILE 61 4.00 Upper HB3 PRO 46 - QG2 ILE 61 4.00 Upper HA PRO 46 - QG2 ILE 61 4.00 Upper HB3 PHE 60 - QD1 LEU 66 20.00 Upper HA ARG+ 52 - HN PHE 60 11.00 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HN CYS- 53 - HN ARG+ 58 7.00 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HN ARG+ 52 - HG LEU 66 7.00 Upper HN ARG+ 52 - QD TYR 59 14.25 Upper HN CYS- 53 - QE PHE 60 10.75 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 24.25 Upper HG13 ILE 61 - HD22 ASN 65 24.25 Upper HN ARG+ 52 - QE TYR 59 14.25 Upper QE PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB3 ARG+ 52 - QD TYR 59 14.25 Upper HB3 LEU 45 - QD TYR 59 16.50 Upper HB2 LEU 45 - QD TYR 59 16.50 Upper QD PHE 60 - HB3 LEU 66 20.00 Upper QD PHE 60 - HB2 LEU 66 20.00 Upper QD PHE 60 - HG LEU 66 20.00 Upper QD PHE 60 - HN ASN 65 18.50 Upper HA CYS- 53 - QE PHE 70 6.50 Upper HB3 CYS- 53 - QE PHE 70 6.50 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 20.00 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper QE PHE 60 - HG LEU 66 20.00 Upper QD PHE 70 - HE1 HIS 75 7.50 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 14.25 Upper HB2 ARG+ 52 - QE TYR 59 14.25 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HA PHE 70 - HD2 HIS 75 7.50 Upper HA2 GLY 47 - HD2 HIS 51 2.00 Upper HA1 GLY 47 - HD2 HIS 51 2.00 Upper HA ARG+ 52 - QD PHE 60 11.00 Upper HE1 HIS 75 - QD2 LEU 79 9.50 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 9.50 Upper HD2 HIS 75 - QD1 LEU 79 9.50 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 9.00 Upper ZN CYSZ 56 - NE2 HIS 75 6.50 Upper SG CYS- 53 - NE2 HIS 75 0.00 Upper SG CYSZ 56 - NE2 HIS 75 6.50 Upper SG CYSZ 56 - NE2 HIS 69 9.00 Upper SG CYS- 53 - NE2 HIS 69 5.50 Upper NE2 HIS 69 - NE2 HIS 75 4.50 Upper ZN CYSZ 56 - CE1 HIS 69 9.00 Upper ZN CYSZ 56 - CD2 HIS 69 9.00 Upper ZN CYSZ 56 - CE1 HIS 75 6.50 Upper ZN CYSZ 56 - CD2 HIS 75 6.50 Lower ZN CYSZ 56 - NE2 HIS 69 9.00 Lower ZN CYSZ 56 - NE2 HIS 75 6.50 Lower SG CYS- 53 - NE2 HIS 69 5.50 Lower SG CYSZ 56 - NE2 HIS 75 6.50 Lower SG CYSZ 56 - NE2 HIS 69 9.00 Lower NE2 HIS 69 - NE2 HIS 75 4.50 Lower ZN CYSZ 56 - CE1 HIS 69 9.00 Lower ZN CYSZ 56 - CD2 HIS 69 9.00 Lower ZN CYSZ 56 - CE1 HIS 75 6.50 Lower ZN CYSZ 56 - CD2 HIS 75 6.50 Upper QB PHE 41 - QQD LEU 50 8.00 Upper HB2 PHE 41 - QD1 LEU 50 8.00 Upper HB2 PHE 41 - QD2 LEU 50 8.00 Upper QD PHE 41 - QQD LEU 50 8.00 Upper QE PHE 41 - QQD LEU 50 8.00 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 QB PRO 46 - QB TYR 59 19.00 Upper QB PRO 46 - QG2 ILE 61 4.00 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 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 2.00 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 - HG LEU 66 3.50 Upper HE1 HIS 51 - QB SER 63 2.50 Upper QB ARG+ 52 - QD TYR 59 14.25 Upper QB ARG+ 52 - QE TYR 59 14.25 Upper QD ARG+ 52 - QE TYR 59 14.25 Upper HN CYS- 53 - QQD LEU 66 9.50 Upper HA CYS- 53 - QQD LEU 66 9.50 Upper QB CYS- 53 - HN ALA 57 10.50 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 9.50 Upper QB CYS- 53 - QQD LEU 66 9.50 Upper HB2 CYS- 53 - QD2 LEU 66 9.50 Upper HB3 CYS- 53 - QD2 LEU 66 9.50 Upper QB CYS- 53 - HD2 HIS 69 6.50 Upper QB CYS- 53 - QD PHE 70 6.50 Upper QB CYS- 53 - QE PHE 70 6.50 Upper QB CYSZ 56 - HE1 HIS 69 10.00 Upper QB PHE 60 - HN LEU 66 20.00 Upper QB PHE 60 - HG LEU 66 20.00 Upper QB PHE 60 - QQD LEU 66 20.00 Upper HB2 PHE 60 - QD2 LEU 66 20.00 Upper HB3 PHE 60 - QD2 LEU 66 20.00 Upper QD PHE 60 - QB LEU 66 20.00 Upper QD PHE 60 - QQD LEU 66 20.00 Upper QE PHE 60 - QQD LEU 66 20.00 Upper QE PHE 60 - QB HIS 69 3.00 Upper HN ILE 61 - QB ASN 65 24.25 Upper QG2 ILE 61 - QB ASN 65 24.25 Upper QG2 ILE 61 - QD2 ASN 65 24.25 Upper QG1 ILE 61 - QB ASN 65 24.25 Upper HG12 ILE 61 - HB2 ASN 65 24.25 Upper HG13 ILE 61 - HB2 ASN 65 24.25 Upper QG1 ILE 61 - QD2 ASN 65 24.25 Upper QD1 ILE 61 - QD2 ASN 65 24.25 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 HE1 HIS 69 - QB HIS 75 5.50 Upper HA PHE 70 - QB HIS 75 7.50 Upper QB PHE 70 - HD2 HIS 75 7.50 Upper QG LYS+ 73 - HN LYS+ 77 5.50 Upper QE LYS+ 73 - QG LYS+ 77 5.50 Upper HD2 HIS 75 - QQD LEU 79 9.50 Upper HE1 HIS 75 - QQD LEU 79 9.50 Upper QG ARG+ 78 - QQD LEU 82 7.50 Upper QD ARG+ 78 - QQD LEU 82 7.50 Upper HD2 ARG+ 78 - QD1 LEU 82 7.50 Upper HD3 ARG+ 78 - QD1 LEU 82 7.50 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, 837 upper limits, 837 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 42 constraints for 42 angles. - bc019267: distance stat Residue intra short med long Total 256 237 208 149 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 12 s, f = 6.07190. Structure annealed in 13 s, f = 2.80088. Structure annealed in 13 s, f = 5.46972. Structure annealed in 13 s, f = 6.02099. Structure annealed in 13 s, f = 3.21402. Structure annealed in 13 s, f = 7.70607. Structure annealed in 13 s, f = 5.13964. Structure annealed in 13 s, f = 4.67780. Structure annealed in 13 s, f = 2.94486. Structure annealed in 13 s, f = 4.35045. Structure annealed in 12 s, f = 2.60185. Structure annealed in 13 s, f = 2.49149. Structure annealed in 13 s, f = 2.43917. Structure annealed in 13 s, f = 10.7155. Structure annealed in 13 s, f = 2.36948. Structure annealed in 12 s, f = 2.60761. Structure annealed in 13 s, f = 5.53356. Structure annealed in 13 s, f = 3.81582. Structure annealed in 13 s, f = 2.93092. Structure annealed in 13 s, f = 2.40895. Structure annealed in 13 s, f = 3.40158. Structure annealed in 13 s, f = 5.20290. Structure annealed in 13 s, f = 3.01477. Structure annealed in 13 s, f = 2.95844. Structure annealed in 13 s, f = 2.24917. Structure annealed in 13 s, f = 9.69789. Structure annealed in 13 s, f = 3.58618. Structure annealed in 13 s, f = 4.00602. Structure annealed in 13 s, f = 7.51461. Structure annealed in 13 s, f = 16.6634. Structure annealed in 12 s, f = 2.98610. Structure annealed in 13 s, f = 6.50920. Structure annealed in 13 s, f = 6.37616. Structure annealed in 13 s, f = 9.18260. Structure annealed in 13 s, f = 6.52091. Structure annealed in 13 s, f = 3.74312. Structure annealed in 13 s, f = 5.07277. Structure annealed in 13 s, f = 7.88254. Structure annealed in 13 s, f = 2.93820. Structure annealed in 13 s, f = 22.4998. Structure annealed in 13 s, f = 16.3184. Structure annealed in 13 s, f = 4.94656. Structure annealed in 13 s, f = 8.15662. Structure annealed in 13 s, f = 3.25867. Structure annealed in 13 s, f = 7.44720. Structure annealed in 12 s, f = 3.26757. Structure annealed in 13 s, f = 3.04173. Structure annealed in 13 s, f = 2.43712. Structure annealed in 13 s, f = 3.26417. Structure annealed in 13 s, f = 5.28792. Structure annealed in 12 s, f = 11.6403. Structure annealed in 13 s, f = 2.48975. Structure annealed in 13 s, f = 2.34849. Structure annealed in 13 s, f = 3.11860. Structure annealed in 13 s, f = 9.00907. Structure annealed in 12 s, f = 3.15895. Structure annealed in 13 s, f = 6.52312. Structure annealed in 13 s, f = 2.46175. Structure annealed in 13 s, f = 11.6832. Structure annealed in 13 s, f = 5.47784. Structure annealed in 12 s, f = 9.06636. Structure annealed in 13 s, f = 5.81280. Structure annealed in 13 s, f = 2.35458. Structure annealed in 13 s, f = 2.62796. Structure annealed in 13 s, f = 3.07039. Structure annealed in 13 s, f = 3.31889. Structure annealed in 13 s, f = 4.19367. Structure annealed in 13 s, f = 2.84438. Structure annealed in 13 s, f = 7.23953. Structure annealed in 13 s, f = 3.40473. Structure annealed in 13 s, f = 15.3520. Structure annealed in 13 s, f = 2.16216. Structure annealed in 12 s, f = 2.48068. Structure annealed in 13 s, f = 3.20410. Structure annealed in 13 s, f = 7.15067. Structure annealed in 13 s, f = 7.09087. Structure annealed in 13 s, f = 10.0415. Structure annealed in 13 s, f = 2.78246. Structure annealed in 13 s, f = 2.52823. Structure annealed in 13 s, f = 2.95801. Structure annealed in 13 s, f = 2.70265. Structure annealed in 13 s, f = 2.35159. Structure annealed in 13 s, f = 2.96264. Structure annealed in 13 s, f = 12.1329. Structure annealed in 13 s, f = 6.01613. Structure annealed in 13 s, f = 2.31300. Structure annealed in 13 s, f = 2.63561. Structure annealed in 13 s, f = 2.52555. Structure annealed in 13 s, f = 2.91710. Structure annealed in 13 s, f = 3.46125. Structure annealed in 13 s, f = 3.59254. Structure annealed in 12 s, f = 7.86515. Structure annealed in 13 s, f = 12.6716. Structure annealed in 13 s, f = 3.25276. Structure annealed in 13 s, f = 3.32312. Structure annealed in 13 s, f = 8.55607. Structure annealed in 13 s, f = 7.77499. Structure annealed in 13 s, f = 4.36658. Structure annealed in 13 s, f = 2.82617. Structure annealed in 13 s, f = 2.54798. 100 structures finished in 130 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 2.16 3 4.8 0.27 0 0.6 0.13 0 1.1 0.09 0 13.0 3.59 2 2.25 3 5.3 0.28 0 0.6 0.13 0 1.1 0.07 0 11.3 1.94 3 2.31 2 5.5 0.28 0 0.6 0.13 0 1.6 0.09 0 8.7 1.76 4 2.35 3 5.7 0.28 0 0.6 0.13 0 1.4 0.08 0 10.4 1.86 5 2.35 5 5.2 0.30 0 0.6 0.13 1 1.4 0.22 0 11.6 3.03 6 2.35 4 5.5 0.28 0 0.6 0.14 0 1.9 0.08 0 10.2 1.87 7 2.37 5 5.4 0.30 0 0.6 0.13 0 1.6 0.09 0 9.3 1.94 8 2.41 3 6.0 0.28 0 0.6 0.13 0 1.7 0.12 0 11.4 3.34 9 2.44 6 4.9 0.37 0 0.6 0.13 0 1.0 0.09 1 17.4 5.98 10 2.44 4 5.9 0.32 0 0.6 0.13 1 1.6 0.23 0 12.2 3.85 11 2.46 6 6.1 0.31 0 0.6 0.13 0 1.5 0.09 0 13.6 2.11 12 2.48 6 6.6 0.31 0 0.6 0.14 0 1.4 0.13 0 10.6 3.75 13 2.49 6 5.9 0.28 0 0.6 0.14 1 1.7 0.21 0 11.0 2.01 14 2.49 6 6.3 0.28 0 0.6 0.14 0 1.7 0.10 0 12.9 2.26 15 2.53 4 5.3 0.61 0 0.6 0.13 0 1.2 0.08 0 9.6 3.41 16 2.53 7 5.9 0.28 0 0.6 0.14 0 1.4 0.10 0 9.1 2.84 17 2.55 5 5.6 0.37 0 0.6 0.15 0 1.1 0.06 1 17.1 5.96 18 2.60 7 7.1 0.27 0 0.6 0.13 0 1.7 0.14 0 15.0 3.48 19 2.61 5 6.2 0.30 0 0.6 0.15 0 2.1 0.15 0 11.1 2.27 20 2.63 5 6.3 0.44 0 0.6 0.14 0 1.8 0.11 0 25.0 4.82 Ave 2.44 5 5.8 0.32 0 0.6 0.14 0 1.5 0.12 0 12.5 3.10 +/- 0.12 1 0.6 0.08 0 0.0 0.01 0 0.3 0.05 0 3.7 1.27 Min 2.16 2 4.8 0.27 0 0.6 0.13 0 1.0 0.06 0 8.7 1.76 Max 2.63 7 7.1 0.61 0 0.6 0.15 1 2.1 0.23 1 25.0 5.98 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. PDB coordinate file "bc019267.pdb" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 34 19 3 0 2 36 18 0 2 (SER 83, ARG+ 94) 3 41 13 2 0 4 35 19 2 0 5 37 17 1 1 (GLU- 91) 6 35 19 1 1 (GLU- 85) 7 34 19 2 1 (MET 98) 8 34 18 4 0 9 36 17 3 0 10 35 17 3 1 (GLU- 85) 11 37 17 2 0 12 36 13 6 1 (SER 100) 13 35 15 2 4 (SER 83, GLU- 85, TYR 87, SER 100) 14 35 19 0 2 (ARG+ 94, TYR 101) 15 36 16 4 0 16 35 20 1 0 17 36 15 5 0 18 37 16 2 1 (ARG+ 94) 19 37 11 7 1 (GLU- 91) 20 32 17 6 1 (TYR 101) all 64% 30% 5% 1% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 10, 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 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 (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() 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 22-Mar-2005 08:28:01