22-Mar-2005 07:23:05 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=2.25E+06 dmax=5.5 Calibration class: backbone 406 of 1242 peaks, 406 of 1242 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 599 of 1242 peaks, 599 of 1242 assignments selected. 599 of 1242 peaks, 599 of 1242 assignments selected. Calibration function: 3.91E+05 * 1/d**4 462 upper limits added, 37 at lower, 59 at upper limit, average 4.26 A. Calibration class: methyl 237 of 1242 peaks, 237 of 1242 assignments selected. Calibration function: 1.30E+05 * 1/d**4 217 upper limits added, 4 at lower, 12 at upper limit, average 5.01 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=9.75E+05 dmax=5.5 Calibration class: backbone 0 of 136 peaks, 0 of 136 assignments selected. Calibration function: 9.75E+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: 1.69E+05 * 1/d**4 99 upper limits added, 6 at lower, 0 at upper limit, average 5.42 A. Calibration class: methyl 18 of 136 peaks, 18 of 136 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, 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, 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: 856 - 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 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 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 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 10.00 Upper HB3 ARG+ 52 - QE TYR 59 14.25 Upper HB3 ARG+ 52 - QD TYR 59 14.25 Upper HB2 ARG+ 52 - QE TYR 59 14.25 Upper HA HIS 51 - HG LEU 66 3.50 Upper HG LEU 66 - HZ PHE 70 11.75 Upper HN ARG+ 52 - HG LEU 66 7.00 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HB3 HIS 51 - HG LEU 66 3.50 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 CYS- 53 - HG LEU 66 9.50 Upper HB3 CYS- 53 - HG LEU 66 9.50 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 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 HA1 GLY 47 - HD2 HIS 51 2.00 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 HB3 PHE 41 - QD1 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper QD2 LEU 45 - QE TYR 59 16.50 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD1 ILE 61 - HD22 ASN 65 24.25 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 HE1 HIS 75 - QD2 LEU 79 9.50 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HD2 HIS 75 - QD1 LEU 79 9.50 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 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 HG13 ILE 61 - HD22 ASN 65 24.25 Upper HG12 ILE 61 - HD22 ASN 65 24.25 Upper HN ARG+ 52 - QE TYR 59 14.25 Upper QD1 ILE 61 - HD21 ASN 65 24.25 Upper QE PHE 70 - HE1 HIS 75 7.50 Upper QD PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HB3 CYSZ 56 - HE1 HIS 69 10.00 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 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 7.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HN LEU 66 20.00 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper QE PHE 60 - HG LEU 66 20.00 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB2 CYS- 53 - HD2 HIS 69 7.50 Upper HB3 CYS- 53 - HD2 HIS 69 7.50 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 14.25 Upper HD2 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 HA ARG+ 52 - QD PHE 60 11.00 Upper QB ALA 55 - HE1 HIS 75 4.00 Upper HE1 HIS 75 - QD1 LEU 79 9.50 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 9.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper ZN CYSZ 56 - NE2 HIS 69 9.00 Upper ZN CYSZ 56 - NE2 HIS 75 6.50 Upper SG CYS- 53 - ND1 HIS 75 0.00 Upper SG CYSZ 56 - ND1 HIS 75 6.50 Upper SG CYSZ 56 - NE2 HIS 69 9.00 Upper SG CYS- 53 - NE2 HIS 69 6.50 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 - ND1 HIS 69 7.50 Lower SG CYSZ 56 - ND1 HIS 75 6.50 Lower SG CYSZ 56 - NE2 HIS 69 9.00 Lower SG CYS- 53 - NE2 HIS 69 6.50 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 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 7.50 Upper QB CYS- 53 - QD PHE 70 7.00 Upper QB CYS- 53 - QE PHE 70 7.00 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, 842 upper limits, 842 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 256 238 214 148 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 4.07159. Structure annealed in 13 s, f = 20.2924. Structure annealed in 13 s, f = 45.1404. Structure annealed in 13 s, f = 9.63309. Structure annealed in 13 s, f = 8.64783. Structure annealed in 13 s, f = 7.34275. Structure annealed in 13 s, f = 20.9258. Structure annealed in 13 s, f = 8.32849. Structure annealed in 13 s, f = 3.39850. Structure annealed in 13 s, f = 9.43417. Structure annealed in 13 s, f = 9.36273. Structure annealed in 13 s, f = 12.1322. Structure annealed in 13 s, f = 21.4363. Structure annealed in 13 s, f = 3.89069. Structure annealed in 13 s, f = 8.86802. Structure annealed in 13 s, f = 14.6413. Structure annealed in 13 s, f = 10.1891. Structure annealed in 13 s, f = 22.8209. Structure annealed in 13 s, f = 12.2099. Structure annealed in 13 s, f = 24.0053. Structure annealed in 13 s, f = 8.80231. Structure annealed in 13 s, f = 3.61429. Structure annealed in 13 s, f = 3.40632. Structure annealed in 13 s, f = 11.9480. Structure annealed in 13 s, f = 22.4246. Structure annealed in 13 s, f = 6.63285. Structure annealed in 13 s, f = 3.50728. Structure annealed in 13 s, f = 4.51820. Structure annealed in 13 s, f = 9.30576. Structure annealed in 13 s, f = 24.8497. Structure annealed in 13 s, f = 12.6235. Structure annealed in 12 s, f = 12.2153. Structure annealed in 13 s, f = 8.73963. Structure annealed in 13 s, f = 12.4543. Structure annealed in 13 s, f = 4.70076. Structure annealed in 12 s, f = 3.55849. Structure annealed in 13 s, f = 4.76747. Structure annealed in 13 s, f = 4.14750. Structure annealed in 13 s, f = 8.75768. Structure annealed in 13 s, f = 3.81549. Structure annealed in 13 s, f = 12.0581. Structure annealed in 13 s, f = 17.2100. Structure annealed in 13 s, f = 4.24295. Structure annealed in 13 s, f = 11.5305. Structure annealed in 13 s, f = 9.61827. Structure annealed in 13 s, f = 8.85980. Structure annealed in 13 s, f = 8.90452. Structure annealed in 13 s, f = 8.46567. Structure annealed in 13 s, f = 3.47349. Structure annealed in 13 s, f = 19.8312. Structure annealed in 13 s, f = 13.3646. Structure annealed in 13 s, f = 8.43444. Structure annealed in 13 s, f = 9.44544. Structure annealed in 13 s, f = 13.2258. Structure annealed in 13 s, f = 13.6125. Structure annealed in 13 s, f = 9.72600. Structure annealed in 13 s, f = 11.8720. Structure annealed in 13 s, f = 7.87658. Structure annealed in 13 s, f = 12.1102. Structure annealed in 13 s, f = 20.5856. Structure annealed in 12 s, f = 4.43103. Structure annealed in 13 s, f = 8.71531. Structure annealed in 12 s, f = 11.8831. Structure annealed in 13 s, f = 9.67105. Structure annealed in 13 s, f = 9.31937. Structure annealed in 13 s, f = 8.71415. Structure annealed in 13 s, f = 8.61056. Structure annealed in 13 s, f = 4.18725. Structure annealed in 13 s, f = 42.4395. Structure annealed in 13 s, f = 11.1250. Structure annealed in 13 s, f = 5.32187. Structure annealed in 13 s, f = 3.59637. Structure annealed in 13 s, f = 3.83076. Structure annealed in 13 s, f = 4.05699. Structure annealed in 13 s, f = 20.0366. Structure annealed in 13 s, f = 13.0369. Structure annealed in 13 s, f = 12.1472. Structure annealed in 13 s, f = 4.36992. Structure annealed in 13 s, f = 27.4414. Structure annealed in 13 s, f = 21.2946. Structure annealed in 13 s, f = 20.3252. Structure annealed in 13 s, f = 4.35965. Structure annealed in 13 s, f = 7.87169. Structure annealed in 13 s, f = 3.49244. Structure annealed in 13 s, f = 4.42426. Structure annealed in 13 s, f = 3.70115. Structure annealed in 13 s, f = 9.40187. Structure annealed in 13 s, f = 16.3478. Structure annealed in 13 s, f = 4.27822. Structure annealed in 13 s, f = 8.43209. Structure annealed in 12 s, f = 7.99768. Structure annealed in 13 s, f = 3.58400. Structure annealed in 13 s, f = 12.1906. Structure annealed in 12 s, f = 3.71216. Structure annealed in 13 s, f = 4.21671. Structure annealed in 13 s, f = 23.1995. Structure annealed in 13 s, f = 19.8034. Structure annealed in 12 s, f = 11.4366. Structure annealed in 13 s, f = 3.76080. Structure annealed in 13 s, f = 4.11964. 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 3.40 6 7.0 0.47 0 0.7 0.16 2 2.4 0.24 0 16.6 3.24 2 3.41 7 6.4 0.47 0 0.7 0.15 3 2.6 0.27 0 12.7 2.71 3 3.47 7 6.5 0.54 0 0.6 0.17 1 2.9 0.28 0 16.6 3.65 4 3.49 7 6.9 0.48 0 0.7 0.15 2 2.3 0.24 0 14.4 2.55 5 3.51 9 6.8 0.56 0 0.6 0.15 3 3.0 0.28 0 20.0 2.89 6 3.56 8 6.4 0.45 0 0.7 0.16 1 2.4 0.26 0 15.3 3.62 7 3.58 7 6.5 0.54 0 0.6 0.16 2 3.0 0.24 0 14.6 3.84 8 3.60 8 7.0 0.44 0 0.7 0.15 2 2.4 0.25 0 16.7 2.26 9 3.61 9 7.1 0.54 0 0.6 0.16 2 2.9 0.26 0 18.2 3.70 10 3.70 9 7.3 0.56 0 0.6 0.15 3 3.1 0.28 0 15.1 2.70 11 3.71 10 7.9 0.48 0 0.7 0.15 2 2.5 0.25 0 12.3 2.32 12 3.76 10 7.0 0.56 0 0.6 0.16 4 3.5 0.27 0 17.4 2.51 13 3.82 9 8.1 0.49 0 0.7 0.15 2 3.2 0.26 0 13.2 1.97 14 3.83 9 8.0 0.48 0 0.7 0.15 3 2.8 0.23 0 13.7 2.31 15 3.89 10 7.9 0.47 0 0.7 0.16 2 2.8 0.23 1 20.5 6.85 16 4.06 12 8.6 0.48 0 0.6 0.15 1 3.8 0.33 0 24.0 3.92 17 4.07 12 8.0 0.62 0 0.6 0.14 3 2.4 0.28 0 18.9 2.44 18 4.12 12 7.9 0.53 0 0.7 0.15 3 3.2 0.25 1 23.3 6.72 19 4.15 11 8.2 0.47 0 0.7 0.16 2 2.7 0.23 0 15.8 2.49 20 4.19 12 7.9 0.47 0 0.7 0.15 3 2.7 0.26 1 18.9 7.28 Ave 3.75 9 7.4 0.51 0 0.7 0.15 2 2.8 0.26 0 16.9 3.50 +/- 0.25 2 0.7 0.05 0 0.0 0.01 1 0.4 0.02 0 3.2 1.56 Min 3.40 6 6.4 0.44 0 0.6 0.14 1 2.3 0.23 0 12.3 1.97 Max 4.19 12 8.6 0.62 0 0.7 0.17 4 3.8 0.33 1 24.0 7.28 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 15 6 1 (GLU- 40) 2 38 13 4 1 (GLU- 40) 3 36 17 1 2 (SER 100, TYR 101) 4 36 17 2 1 (GLU- 85) 5 34 16 4 2 (VAL 84, GLU- 85) 6 36 20 0 0 7 36 13 6 1 (GLN 89) 8 39 17 0 0 9 32 18 3 3 (GLU- 40, GLN 89, MET 98) 10 34 15 6 1 (VAL 84) 11 35 16 2 3 (GLU- 85, ARG+ 94, TYR 101) 12 34 14 7 1 (MET 98) 13 34 17 4 1 (GLU- 40) 14 36 17 2 1 (ARG+ 94) 15 32 17 5 2 (ARG+ 94, MET 98) 16 35 16 4 1 (SER 100) 17 35 17 3 1 (SER 83) 18 36 15 4 1 (MET 98) 19 37 16 2 1 (ASP- 44) 20 35 17 4 0 all 63% 29% 6% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. 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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 22-Mar-2005 07:25:55