21-Mar-2005 22:59:20 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, 1886 peaks, 1242 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, 136 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 PRO 43 2.347 2.319 0.036 2 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 4 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 59 129 1 -0.036 HB2 PRO 43 269 1 0.039 HB2 CYSZ 56 4 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, 1242 peaks, 1242 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1242 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.779 2 HB3 PRO 43 2.027 2.026 0.288 8 HN ASP- 44 8.306 8.342 0.036 4 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=2.0E+06 dmax=5.5 Calibration class: backbone 406 of 1242 peaks, 406 of 1242 assignments selected. Calibration function: 2.00E+06 * 1/d**6 351 upper limits added, 7 at lower, 0 at upper limit, average 3.31 A. Calibration class: side-chain 599 of 1242 peaks, 599 of 1242 assignments selected. 599 of 1242 peaks, 599 of 1242 assignments selected. Calibration function: 3.47E+05 * 1/d**4 462 upper limits added, 44 at lower, 40 at upper limit, average 4.17 A. Calibration class: methyl 237 of 1242 peaks, 237 of 1242 assignments selected. Calibration function: 1.16E+05 * 1/d**4 217 upper limits added, 5 at lower, 8 at upper limit, average 4.91 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1030 upper limits, 1030 assignments. - bc019267: distance delete 1030 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, 136 peaks, 136 assignments. - bc019267: peaks set volume=abs(volume) Volume of 136 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 136 peaks, 0 of 136 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 118 of 136 peaks, 118 of 136 assignments selected. 118 of 136 peaks, 118 of 136 assignments selected. Calibration function: 1.65E+05 * 1/d**4 99 upper limits added, 6 at lower, 0 at upper limit, average 5.40 A. Calibration class: methyl 18 of 136 peaks, 18 of 136 assignments selected. Calibration function: 5.50E+04 * 1/d**4 18 upper limits added, 0 at lower, 0 at upper limit, average 6.01 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 117 upper limits, 117 assignments. - bc019267: distance delete 117 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1030 upper limits, 1030 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, 117 upper limits, 117 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 Too restrictive distance constraints: limit dmin dmax Upper HA ASP- 36 - HG2 PRO 37 4.14 4.24 6.05 Number of modified constraints: 857 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper 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 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 HG13 ILE 61 - HD22 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 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 6.00 Upper HB2 ARG+ 52 - QE 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 HN ARG+ 52 - HG LEU 66 7.00 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 14.25 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 HB2 CYS- 53 - QE PHE 70 6.50 Upper HB2 HIS 51 - HG LEU 66 3.50 Upper HG12 ILE 61 - HB3 ASN 65 24.25 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper QD PHE 60 - HB2 ASN 65 18.50 Upper HA PHE 70 - HB2 HIS 75 7.50 Upper HB3 PRO 46 - QG2 ILE 61 4.00 Upper QG2 ILE 61 - HD22 ASN 65 24.25 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 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper HB3 PHE 60 - QD1 LEU 66 20.00 Upper HB2 PHE 60 - QD1 LEU 66 20.00 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD2 LEU 45 - QD TYR 59 16.50 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 HE1 HIS 75 - QD2 LEU 79 9.50 Upper HB2 PRO 46 - QG2 ILE 61 4.00 Upper HA PRO 46 - QG2 ILE 61 4.00 Upper HA ARG+ 52 - HN PHE 60 11.00 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HB3 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 HB3 CYS- 53 - HN ARG+ 58 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 HN ARG+ 52 - QE TYR 59 14.25 Upper QG2 ILE 61 - HD21 ASN 65 24.25 Upper QD PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB2 ARG+ 52 - QD TYR 59 14.25 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 ASN 65 18.50 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 QE PHE 70 - HE1 HIS 75 7.50 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 HB3 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 20.00 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 HB3 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 HG LEU 66 - HZ PHE 70 11.75 Upper HA ARG+ 52 - QD PHE 60 11.00 Upper QB ALA 55 - HE1 HIS 75 2.00 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 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 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 5.50 Upper NE2 HIS 69 - NE2 HIS 75 4.50 Lower ZN CYSZ 56 - NE2 HIS 69 5.00 Lower ZN CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 Lower SG CYS- 53 - NE2 HIS 69 5.50 Lower NE2 HIS 69 - NE2 HIS 75 4.50 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 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 6.00 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, 848 upper limits, 848 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 263 241 214 139 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.78974. Structure annealed in 13 s, f = 5.40637. Structure annealed in 13 s, f = 2.40357. Structure annealed in 13 s, f = 5.38075. Structure annealed in 13 s, f = 30.7299. Structure annealed in 13 s, f = 2.86214. Structure annealed in 13 s, f = 6.70652. Structure annealed in 13 s, f = 4.34452. Structure annealed in 13 s, f = 4.62906. Structure annealed in 13 s, f = 6.64196. Structure annealed in 13 s, f = 24.3003. Structure annealed in 13 s, f = 5.51974. Structure annealed in 13 s, f = 3.38746. Structure annealed in 13 s, f = 5.49575. Structure annealed in 13 s, f = 4.23099. Structure annealed in 13 s, f = 2.22171. Structure annealed in 12 s, f = 3.44233. Structure annealed in 13 s, f = 1.68487. Structure annealed in 12 s, f = 2.13155. Structure annealed in 13 s, f = 5.48005. Structure annealed in 13 s, f = 2.22952. Structure annealed in 13 s, f = 5.02158. Structure annealed in 13 s, f = 3.24885. Structure annealed in 13 s, f = 4.21720. Structure annealed in 13 s, f = 2.71706. Structure annealed in 13 s, f = 5.83956. Structure annealed in 13 s, f = 1.89086. Structure annealed in 13 s, f = 4.99421. Structure annealed in 13 s, f = 8.03818. Structure annealed in 13 s, f = 4.29042. Structure annealed in 13 s, f = 2.32144. Structure annealed in 12 s, f = 4.19093. Structure annealed in 13 s, f = 3.09452. Structure annealed in 13 s, f = 1.94622. Structure annealed in 13 s, f = 5.04079. Structure annealed in 13 s, f = 2.10609. Structure annealed in 13 s, f = 2.00376. Structure annealed in 13 s, f = 4.69907. Structure annealed in 13 s, f = 7.35719. Structure annealed in 13 s, f = 4.27819. Structure annealed in 13 s, f = 4.62931. Structure annealed in 13 s, f = 2.18809. Structure annealed in 13 s, f = 6.10808. Structure annealed in 13 s, f = 2.29120. Structure annealed in 13 s, f = 10.3448. Structure annealed in 13 s, f = 1.93591. Structure annealed in 13 s, f = 1.68732. Structure annealed in 13 s, f = 2.02017. Structure annealed in 13 s, f = 5.37683. Structure annealed in 13 s, f = 4.87422. Structure annealed in 12 s, f = 5.37570. Structure annealed in 13 s, f = 2.40376. Structure annealed in 13 s, f = 6.20355. Structure annealed in 13 s, f = 2.77767. Structure annealed in 13 s, f = 4.78893. Structure annealed in 13 s, f = 9.93723. Structure annealed in 13 s, f = 9.17253. Structure annealed in 13 s, f = 6.83122. Structure annealed in 13 s, f = 4.75145. Structure annealed in 13 s, f = 2.07016. Structure annealed in 13 s, f = 2.41490. Structure annealed in 13 s, f = 1.81521. Structure annealed in 13 s, f = 30.0650. Structure annealed in 13 s, f = 2.05066. Structure annealed in 13 s, f = 2.47776. Structure annealed in 13 s, f = 4.52389. Structure annealed in 13 s, f = 2.03632. Structure annealed in 13 s, f = 18.3920. Structure annealed in 13 s, f = 5.50040. Structure annealed in 13 s, f = 4.82493. Structure annealed in 13 s, f = 4.85474. Structure annealed in 12 s, f = 2.17270. Structure annealed in 12 s, f = 5.72210. Structure annealed in 12 s, f = 4.84579. Structure annealed in 13 s, f = 2.22970. Structure annealed in 13 s, f = 2.90872. Structure annealed in 13 s, f = 4.84634. Structure annealed in 13 s, f = 16.1418. Structure annealed in 13 s, f = 1.77531. Structure annealed in 13 s, f = 13.0967. Structure annealed in 13 s, f = 4.56713. Structure annealed in 13 s, f = 1.91760. Structure annealed in 12 s, f = 2.38823. Structure annealed in 13 s, f = 4.07490. Structure annealed in 13 s, f = 2.58263. Structure annealed in 13 s, f = 3.06692. Structure annealed in 13 s, f = 6.50601. Structure annealed in 13 s, f = 2.78096. Structure annealed in 13 s, f = 7.04900. Structure annealed in 13 s, f = 2.14983. Structure annealed in 13 s, f = 2.06764. Structure annealed in 12 s, f = 5.18248. Structure annealed in 13 s, f = 2.37324. Structure annealed in 12 s, f = 5.53656. Structure annealed in 13 s, f = 3.83328. Structure annealed in 13 s, f = 5.35669. Structure annealed in 13 s, f = 2.93299. Structure annealed in 13 s, f = 4.88294. Structure annealed in 13 s, f = 5.89875. Structure annealed in 13 s, f = 18.9119. 100 structures finished in 131 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 1.68 2 6.0 0.23 0 0.4 0.10 0 1.3 0.11 0 9.0 2.72 2 1.69 2 6.0 0.22 0 0.4 0.10 0 1.5 0.08 0 12.7 2.46 3 1.78 4 6.6 0.24 0 0.4 0.10 0 1.2 0.08 0 13.0 3.19 4 1.79 6 6.4 0.25 0 0.4 0.10 0 1.2 0.09 0 11.3 3.44 5 1.82 3 6.6 0.25 0 0.4 0.10 0 1.6 0.12 0 10.8 2.66 6 1.89 3 6.3 0.25 0 0.4 0.10 1 1.7 0.24 0 10.6 2.87 7 1.92 4 6.3 0.34 0 0.4 0.10 0 1.5 0.15 0 10.8 2.89 8 1.94 2 6.3 0.40 0 0.4 0.10 0 1.5 0.12 1 14.9 6.69 9 1.95 3 7.3 0.31 0 0.4 0.10 0 1.8 0.16 0 13.5 3.25 10 2.00 5 7.0 0.34 0 0.4 0.11 0 1.9 0.10 0 14.7 3.13 11 2.02 6 6.4 0.36 0 0.4 0.10 0 1.5 0.10 0 16.7 4.93 12 2.04 6 7.2 0.25 0 0.4 0.10 0 2.0 0.15 0 13.0 3.19 13 2.05 5 6.6 0.40 0 0.4 0.10 0 1.2 0.11 1 13.7 6.51 14 2.07 3 7.4 0.24 0 0.4 0.10 0 2.3 0.15 0 14.1 2.51 15 2.07 5 6.8 0.26 0 0.4 0.11 0 2.0 0.19 0 22.8 3.81 16 2.11 5 7.2 0.36 0 0.4 0.11 0 1.7 0.10 1 17.7 5.43 17 2.13 6 7.8 0.28 0 0.4 0.10 0 1.8 0.14 0 10.8 2.79 18 2.15 5 6.6 0.41 0 0.4 0.09 0 1.6 0.09 1 24.8 5.78 19 2.17 5 6.8 0.39 0 0.4 0.10 1 1.8 0.21 1 14.0 5.51 20 2.19 4 7.5 0.35 0 0.4 0.11 0 2.2 0.13 0 15.8 3.61 Ave 1.97 4 6.8 0.31 0 0.4 0.10 0 1.7 0.13 0 14.2 3.87 +/- 0.15 1 0.5 0.06 0 0.0 0.00 0 0.3 0.04 0 3.9 1.35 Min 1.68 2 6.0 0.22 0 0.4 0.09 0 1.2 0.08 0 9.0 2.46 Max 2.19 6 7.8 0.41 0 0.4 0.11 1 2.3 0.24 1 24.8 6.69 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 40 11 4 1 (MET 98) 2 36 12 6 2 (GLU- 40, MET 98) 3 38 15 2 1 (TYR 101) 4 34 18 3 1 (ARG+ 94) 5 35 15 5 1 (TYR 101) 6 35 15 6 0 7 38 14 3 1 (ASN 38) 8 37 17 1 1 (MET 98) 9 33 17 6 0 10 35 14 3 4 (ARG+ 52, VAL 84, ARG+ 94, SER 100) 11 38 13 4 1 (SER 100) 12 33 18 3 2 (GLU- 40, GLN 89) 13 38 16 2 0 14 33 18 4 1 (ARG+ 94) 15 35 18 3 0 16 38 13 4 1 (ARG+ 52) 17 37 14 4 1 (MET 98) 18 37 15 1 3 (VAL 84, SER 88, SER 100) 19 37 13 6 0 20 35 17 4 0 all 64% 27% 7% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) 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 (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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 21-Mar-2005 23:02:10