22-Mar-2005 10:21:19 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 Peak list "c13no.peaks" read, 1888 peaks, 1238 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, 252 peaks, 134 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 40 4.293 4.272 0.032 3 QD2 LEU 45 0.640 0.601 0.044 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 5 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 93 1 -0.044 QD2 LEU 45 127 1 -0.032 HA GLU- 40 228 1 -0.035 QD2 LEU 45 269 1 0.039 HB2 CYSZ 56 6 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 693 chemical shifts. - bc019267: atom stereo "QD1 66" 1 stereospecific assignment added. - bc019267: atom stereo "QD1 50" 1 stereospecific assignment added. - bc019267: atom stereo "QD2 45" 1 stereospecific assignment added. - bc019267: atom stereo list 36 ASP- HB2 HB3 37 PRO HB2 HB3 37 PRO HG2 HG3 37 PRO HD2 HD3 38 ASN HB2 HB3 38 ASN HD21 HD22 40 GLU- HB2 HB3 40 GLU- HG2 HG3 41 PHE HB2 HB3 42 ASP- HB2 HB3 43 PRO HB2 HB3 43 PRO HG2 HG3 43 PRO HD2 HD3 44 ASP- HB2 HB3 45 LEU HB2 HB3 45 LEU QD1 QD2 assigned 46 PRO HB2 HB3 46 PRO HG2 HG3 46 PRO HD2 HD3 47 GLY HA1 HA2 48 GLY HA1 HA2 49 GLY HA1 HA2 50 LEU HB2 HB3 50 LEU QD1 QD2 assigned 51 HIS HB2 HB3 52 ARG+ HB2 HB3 52 ARG+ HG2 HG3 52 ARG+ HD2 HD3 52 ARG+ HH11 HH12 52 ARG+ HH21 HH22 53 CYS- HB2 HB3 54 LEU HB2 HB3 54 LEU QD1 QD2 56 CYSZ HB2 HB3 58 ARG+ HB2 HB3 58 ARG+ HG2 HG3 58 ARG+ HD2 HD3 58 ARG+ HH11 HH12 58 ARG+ HH21 HH22 59 TYR HB2 HB3 60 PHE HB2 HB3 61 ILE HG12 HG13 62 ASP- HB2 HB3 63 SER HB2 HB3 65 ASN HB2 HB3 65 ASN HD21 HD22 66 LEU HB2 HB3 66 LEU QD1 QD2 assigned 67 LYS+ HB2 HB3 67 LYS+ HG2 HG3 67 LYS+ HD2 HD3 67 LYS+ HE2 HE3 69 HIS HB2 HB3 70 PHE HB2 HB3 71 ARG+ HB2 HB3 71 ARG+ HG2 HG3 71 ARG+ HD2 HD3 71 ARG+ HH11 HH12 71 ARG+ HH21 HH22 72 SER HB2 HB3 73 LYS+ HB2 HB3 73 LYS+ HG2 HG3 73 LYS+ HD2 HD3 73 LYS+ HE2 HE3 74 ASP- HB2 HB3 75 HIS HB2 HB3 76 LYS+ HB2 HB3 76 LYS+ HG2 HG3 76 LYS+ HD2 HD3 76 LYS+ HE2 HE3 77 LYS+ HB2 HB3 77 LYS+ HG2 HG3 77 LYS+ HD2 HD3 77 LYS+ HE2 HE3 78 ARG+ HB2 HB3 78 ARG+ HG2 HG3 78 ARG+ HD2 HD3 78 ARG+ HH11 HH12 78 ARG+ HH21 HH22 79 LEU HB2 HB3 79 LEU QD1 QD2 80 LYS+ HB2 HB3 80 LYS+ HG2 HG3 80 LYS+ HD2 HD3 80 LYS+ HE2 HE3 81 GLN HB2 HB3 81 GLN HG2 HG3 81 GLN HE21 HE22 82 LEU HB2 HB3 82 LEU QD1 QD2 83 SER HB2 HB3 84 VAL QG1 QG2 85 GLU- HB2 HB3 85 GLU- HG2 HG3 86 PRO HB2 HB3 86 PRO HG2 HG3 86 PRO HD2 HD3 87 TYR HB2 HB3 88 SER HB2 HB3 89 GLN HB2 HB3 89 GLN HG2 HG3 89 GLN HE21 HE22 90 GLU- HB2 HB3 90 GLU- HG2 HG3 91 GLU- HB2 HB3 91 GLU- HG2 HG3 93 GLU- HB2 HB3 93 GLU- HG2 HG3 94 ARG+ HB2 HB3 94 ARG+ HG2 HG3 94 ARG+ HD2 HD3 94 ARG+ HH11 HH12 94 ARG+ HH21 HH22 97 GLY HA1 HA2 98 MET HB2 HB3 98 MET HG2 HG3 99 GLY HA1 HA2 100 SER HB2 HB3 101 TYR HB2 HB3 102 VAL QG1 QG2 3 out of 120 diastereotopic groups are stereospecifically assigned. - bc019267: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 1238 peaks, 1238 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1238 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 1238 peaks, 406 of 1238 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 594 of 1238 peaks, 594 of 1238 assignments selected. 594 of 1238 peaks, 594 of 1238 assignments selected. Calibration function: 3.91E+05 * 1/d**4 457 upper limits added, 37 at lower, 57 at upper limit, average 4.24 A. Calibration class: methyl 238 of 1238 peaks, 238 of 1238 assignments selected. Calibration function: 1.30E+05 * 1/d**4 218 upper limits added, 4 at lower, 13 at upper limit, average 5.04 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1026 upper limits, 1026 assignments. - bc019267: distance delete 1026 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, 133 peaks, 133 assignments. - bc019267: peaks set volume=abs(volume) Volume of 133 peaks set. - bc019267: caliba bb=9.75E+05 dmax=5.5 Calibration class: backbone 0 of 133 peaks, 0 of 133 assignments selected. Calibration function: 9.75E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 116 of 133 peaks, 116 of 133 assignments selected. 116 of 133 peaks, 116 of 133 assignments selected. Calibration function: 1.69E+05 * 1/d**4 97 upper limits added, 6 at lower, 0 at upper limit, average 5.43 A. Calibration class: methyl 17 of 133 peaks, 17 of 133 assignments selected. Calibration function: 5.64E+04 * 1/d**4 17 upper limits added, 0 at lower, 0 at upper limit, average 5.98 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 114 upper limits, 114 assignments. - bc019267: distance delete 114 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1026 upper limits, 1026 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, 114 upper limits, 114 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: 815 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 11.75 Upper HB2 LEU 45 - HA1 GLY 49 11.75 Upper HB3 LEU 45 - HA1 GLY 49 11.75 Upper HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA2 GLY 49 11.75 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 6.50 Upper HG13 ILE 61 - HB3 ASN 65 23.75 Upper HG13 ILE 61 - HD22 ASN 65 23.75 Upper HG12 ILE 61 - HD21 ASN 65 23.75 Upper HG3 PRO 46 - HB2 TYR 59 17.50 Upper HB2 PRO 46 - HB3 TYR 59 17.50 Upper HG3 PRO 46 - HB3 TYR 59 17.50 Upper HB3 PRO 46 - HB3 TYR 59 17.50 Upper HB3 PRO 46 - HB2 TYR 59 17.50 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper HB2 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 HA HIS 51 - HG LEU 66 3.50 Upper HG LEU 66 - HZ PHE 70 11.75 Upper HG LEU 66 - QE PHE 70 11.75 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 Upper HB3 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 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 7.50 Upper HB3 CYS- 53 - HG LEU 66 7.50 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB3 CYS- 53 - HD2 HIS 69 4.50 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 5.50 Upper HB3 CYS- 53 - QE PHE 70 5.50 Upper HA PHE 70 - HD2 HIS 75 6.50 Upper HB2 HIS 51 - HG LEU 66 3.50 Upper HG12 ILE 61 - HB3 ASN 65 23.75 Upper HB2 PRO 46 - HB2 TYR 59 17.50 Upper HD3 PRO 46 - HB2 TYR 59 17.50 Upper HD3 PRO 46 - HB3 TYR 59 17.50 Upper HA1 GLY 47 - HD2 HIS 51 2.00 Upper QD PHE 60 - HB3 ASN 65 17.50 Upper HA PHE 70 - HB2 HIS 75 6.50 Upper QG2 ILE 61 - HD22 ASN 65 23.75 Upper HD2 ARG+ 78 - QD2 LEU 82 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper HA CYS- 53 - QD1 LEU 66 7.50 Upper QD PHE 60 - QD1 LEU 66 18.00 Upper QD2 LEU 45 - HA1 GLY 49 11.75 Upper QD1 LEU 45 - QE TYR 59 13.50 Upper QD2 LEU 45 - QE TYR 59 13.50 Upper QD2 LEU 45 - HA2 GLY 49 11.75 Upper QD1 ILE 61 - HD22 ASN 65 23.75 Upper HB2 CYS- 53 - QD1 LEU 66 7.50 Upper HB3 CYS- 53 - QD1 LEU 66 7.50 Upper HB2 PHE 60 - QD1 LEU 66 18.00 Upper HE1 HIS 75 - QD2 LEU 79 9.50 Upper QD PHE 41 - QD2 LEU 50 4.00 Upper QD PHE 41 - QD1 LEU 50 4.00 Upper QD1 LEU 66 - QE PHE 70 11.75 Upper HD2 HIS 75 - QD2 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 18.00 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 11.75 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 6.00 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 23.75 Upper HG12 ILE 61 - HD22 ASN 65 23.75 Upper HN ARG+ 52 - QE TYR 59 14.25 Upper HN CYS- 53 - QD1 LEU 66 7.50 Upper QD2 LEU 45 - HN GLY 49 11.75 Upper QG2 ILE 61 - HD21 ASN 65 23.75 Upper QD1 ILE 61 - HD21 ASN 65 23.75 Upper QE PHE 70 - HE1 HIS 75 6.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HB3 ARG+ 52 - QD TYR 59 14.25 Upper HB3 LEU 45 - QD TYR 59 13.50 Upper HB2 LEU 45 - QD TYR 59 13.50 Upper QD PHE 60 - HB2 ASN 65 17.50 Upper QD PHE 60 - HB3 LEU 66 18.00 Upper QD PHE 60 - HB2 LEU 66 18.00 Upper QD PHE 60 - HG LEU 66 18.00 Upper QD PHE 60 - HN ASN 65 17.50 Upper HA CYS- 53 - QE PHE 70 5.50 Upper QE PHE 60 - HN LEU 66 18.00 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 18.00 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB2 CYS- 53 - HD2 HIS 69 4.50 Upper HB2 CYS- 53 - HZ PHE 60 10.75 Upper HB3 ARG+ 52 - QE TYR 59 14.25 Upper HB3 CYS- 53 - HZ PHE 60 10.75 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 1.00 Upper HE1 HIS 75 - QD1 LEU 79 9.50 Upper QD2 LEU 45 - QD TYR 59 13.50 Upper QE PHE 60 - QD1 LEU 66 18.00 Upper QD1 LEU 66 - HZ PHE 70 11.75 Upper QE TYR 87 - QB ALA 92 3.75 Upper QD1 LEU 66 - QD PHE 70 11.75 Upper HD2 HIS 75 - QD1 LEU 79 9.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper QE PHE 41 - QD1 LEU 50 4.00 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 - QD1 LEU 50 4.00 Upper QB PHE 41 - QD2 LEU 50 4.00 Upper HN ASP- 42 - QA GLY 48 2.00 Upper HA LEU 45 - QB TYR 59 13.50 Upper QB LEU 45 - HN GLY 49 11.75 Upper QB LEU 45 - QA GLY 49 11.75 Upper HB2 LEU 45 - HA2 GLY 49 11.75 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 13.50 Upper QD2 LEU 45 - QA GLY 49 11.75 Upper QB PRO 46 - QB TYR 59 17.50 Upper QB PRO 46 - QG2 ILE 61 4.00 Upper QG PRO 46 - QB TYR 59 17.50 Upper HG2 PRO 46 - HB2 TYR 59 17.50 Upper HG2 PRO 46 - HB3 TYR 59 17.50 Upper QD PRO 46 - QB TYR 59 17.50 Upper HD2 PRO 46 - HB2 TYR 59 17.50 Upper HD2 PRO 46 - HB3 TYR 59 17.50 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 QB CYS- 53 - HN ALA 57 9.50 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 7.50 Upper QB CYS- 53 - QD1 LEU 66 7.50 Upper QB CYS- 53 - HD2 HIS 69 4.50 Upper QB CYS- 53 - QD PHE 70 5.50 Upper QB CYS- 53 - QE PHE 70 5.50 Upper QB CYSZ 56 - HE1 HIS 69 4.00 Upper QB PHE 60 - HN LEU 66 18.00 Upper QB PHE 60 - HG LEU 66 18.00 Upper QB PHE 60 - QD1 LEU 66 18.00 Upper QD PHE 60 - QB LEU 66 18.00 Upper QE PHE 60 - QB HIS 69 3.00 Upper HN ILE 61 - QB ASN 65 23.75 Upper QG2 ILE 61 - QB ASN 65 23.75 Upper QG2 ILE 61 - QD2 ASN 65 23.75 Upper QG1 ILE 61 - QB ASN 65 23.75 Upper HG12 ILE 61 - HB2 ASN 65 23.75 Upper HG13 ILE 61 - HB2 ASN 65 23.75 Upper QG1 ILE 61 - QD2 ASN 65 23.75 Upper QD1 ILE 61 - QD2 ASN 65 23.75 Upper HE1 HIS 69 - QB HIS 75 3.50 Upper HA PHE 70 - QB HIS 75 6.50 Upper QB PHE 70 - HD2 HIS 75 6.50 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, 811 upper limits, 811 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 252 240 202 121 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 2.91664. Structure annealed in 13 s, f = 2.69794. Structure annealed in 12 s, f = 2.50468. Structure annealed in 13 s, f = 7.00067. Structure annealed in 13 s, f = 1.63617. Structure annealed in 12 s, f = 2.76108. Structure annealed in 12 s, f = 2.59369. Structure annealed in 13 s, f = 2.22242. Structure annealed in 13 s, f = 2.47772. Structure annealed in 13 s, f = 2.41663. Structure annealed in 13 s, f = 1.78003. Structure annealed in 13 s, f = 4.39500. Structure annealed in 13 s, f = 4.83964. Structure annealed in 13 s, f = 15.5619. Structure annealed in 13 s, f = 3.02707. Structure annealed in 12 s, f = 2.46635. Structure annealed in 13 s, f = 2.66393. Structure annealed in 13 s, f = 1.87066. Structure annealed in 13 s, f = 3.76861. Structure annealed in 13 s, f = 2.01164. Structure annealed in 13 s, f = 1.99518. Structure annealed in 13 s, f = 36.5339. Structure annealed in 13 s, f = 3.58728. Structure annealed in 13 s, f = 2.48825. Structure annealed in 13 s, f = 6.58744. Structure annealed in 13 s, f = 12.9210. Structure annealed in 13 s, f = 1.67998. Structure annealed in 13 s, f = 4.29418. Structure annealed in 13 s, f = 2.62465. Structure annealed in 13 s, f = 2.22388. Structure annealed in 13 s, f = 1.87350. Structure annealed in 13 s, f = 2.95703. Structure annealed in 13 s, f = 2.67519. Structure annealed in 13 s, f = 1.91047. Structure annealed in 13 s, f = 2.14962. Structure annealed in 13 s, f = 5.27677. Structure annealed in 13 s, f = 3.26957. Structure annealed in 13 s, f = 1.68153. Structure annealed in 13 s, f = 3.56120. Structure annealed in 13 s, f = 3.17751. Structure annealed in 13 s, f = 2.39042. Structure annealed in 12 s, f = 3.13678. Structure annealed in 13 s, f = 2.48875. Structure annealed in 13 s, f = 2.56059. Structure annealed in 13 s, f = 1.91383. Structure annealed in 13 s, f = 2.04702. Structure annealed in 13 s, f = 1.92862. Structure annealed in 13 s, f = 2.79620. Structure annealed in 13 s, f = 1.85660. Structure annealed in 13 s, f = 2.04183. Structure annealed in 12 s, f = 2.57236. Structure annealed in 13 s, f = 1.76481. Structure annealed in 13 s, f = 2.99252. Structure annealed in 13 s, f = 4.76295. Structure annealed in 13 s, f = 2.24383. Structure annealed in 13 s, f = 2.87897. Structure annealed in 13 s, f = 1.61494. Structure annealed in 13 s, f = 1.90840. Structure annealed in 13 s, f = 2.21135. Structure annealed in 13 s, f = 1.63408. Structure annealed in 12 s, f = 2.81737. Structure annealed in 13 s, f = 2.10053. Structure annealed in 13 s, f = 2.08514. Structure annealed in 13 s, f = 1.70640. Structure annealed in 13 s, f = 3.72026. Structure annealed in 13 s, f = 1.87731. Structure annealed in 13 s, f = 2.30839. Structure annealed in 13 s, f = 1.67988. Structure annealed in 13 s, f = 51.0010. Structure annealed in 13 s, f = 1.83085. Structure annealed in 12 s, f = 1.89769. Structure annealed in 12 s, f = 1.82321. Structure annealed in 13 s, f = 17.4090. Structure annealed in 13 s, f = 2.97338. Structure annealed in 13 s, f = 2.09218. Structure annealed in 13 s, f = 2.22750. Structure annealed in 13 s, f = 2.21090. Structure annealed in 13 s, f = 1.70676. Structure annealed in 13 s, f = 2.19538. Structure annealed in 13 s, f = 1.52502. Structure annealed in 12 s, f = 2.18854. Structure annealed in 12 s, f = 1.74276. Structure annealed in 12 s, f = 3.66528. Structure annealed in 12 s, f = 2.32502. Structure annealed in 13 s, f = 13.7080. Structure annealed in 13 s, f = 1.63166. Structure annealed in 13 s, f = 3.59273. Structure annealed in 13 s, f = 12.1587. Structure annealed in 13 s, f = 2.87008. Structure annealed in 13 s, f = 1.79287. Structure annealed in 12 s, f = 3.37362. Structure annealed in 13 s, f = 1.80476. Structure annealed in 13 s, f = 2.52462. Structure annealed in 13 s, f = 5.34245. Structure annealed in 13 s, f = 1.98169. Structure annealed in 13 s, f = 1.77215. Structure annealed in 13 s, f = 2.86837. StrucMPI_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) 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) ture annealed in 13 s, f = 2.22037. Structure annealed in 13 s, f = 1.94423. Structure annealed in 13 s, f = 3.26200. 100 structures finished in 129 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 1.53 3 4.4 0.87 0 0.0 0.00 0 0.9 0.09 0 7.8 1.45 2 1.61 3 4.9 0.88 0 0.0 0.00 0 1.0 0.09 0 5.7 1.39 3 1.63 4 4.9 0.88 0 0.0 0.00 0 1.2 0.12 0 6.5 1.52 4 1.63 3 4.4 0.88 0 0.0 0.00 0 1.1 0.20 0 4.5 1.10 5 1.64 3 5.1 0.88 0 0.0 0.00 0 1.1 0.09 0 9.8 2.94 6 1.68 4 5.2 0.87 0 0.0 0.00 0 1.1 0.09 0 4.9 1.47 7 1.68 5 5.0 0.88 0 0.0 0.00 0 1.2 0.10 0 6.3 1.42 8 1.68 6 5.1 0.84 0 0.0 0.00 0 0.9 0.10 0 5.1 1.19 9 1.71 6 5.1 0.88 0 0.0 0.00 0 1.0 0.09 0 6.5 1.73 10 1.71 4 5.3 0.87 0 0.0 0.00 0 1.2 0.10 0 5.0 1.45 11 1.74 3 5.1 0.88 0 0.0 0.00 0 1.5 0.13 0 5.2 1.09 12 1.76 4 5.4 0.87 0 0.0 0.00 0 1.7 0.13 0 10.5 2.29 13 1.77 4 5.3 0.89 0 0.0 0.00 0 1.3 0.13 0 5.2 1.05 14 1.78 4 5.4 0.88 0 0.0 0.00 0 1.2 0.09 0 9.3 2.83 15 1.79 4 5.3 0.88 0 0.0 0.00 0 1.5 0.13 0 7.9 1.47 16 1.80 5 5.7 0.87 0 0.0 0.00 0 1.3 0.14 0 5.4 1.40 17 1.82 5 5.8 0.87 0 0.0 0.00 0 1.5 0.10 0 4.6 1.14 18 1.83 5 5.4 0.88 0 0.0 0.00 0 1.6 0.12 0 4.9 1.35 19 1.86 5 5.3 0.88 0 0.0 0.00 0 1.4 0.15 0 7.4 1.58 20 1.87 5 5.9 0.87 0 0.0 0.00 0 2.0 0.10 0 7.0 1.55 Ave 1.73 4 5.2 0.87 0 0.0 0.00 0 1.3 0.11 0 6.5 1.57 +/- 8.97E-02 1 0.4 0.01 0 0.0 0.00 0 0.3 0.03 0 1.8 0.51 Min 1.53 3 4.4 0.84 0 0.0 0.00 0 0.9 0.09 0 4.5 1.05 Max 1.87 6 5.9 0.89 0 0.0 0.00 0 2.0 0.20 0 10.5 2.94 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. PDB coordinate file "bc019267.pdb" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 33 17 5 1 (ARG+ 94) 2 34 17 4 1 (ARG+ 94) 3 33 19 4 0 4 40 13 2 1 (TYR 101) 5 38 18 0 0 6 40 15 1 0 7 38 14 4 0 8 39 14 3 0 9 37 15 3 1 (TYR 101) 10 31 21 3 1 (ARG+ 52) 11 36 15 3 2 (VAL 84, ARG+ 94) 12 34 22 0 0 13 34 19 3 0 14 35 15 4 2 (GLU- 85, ARG+ 94) 15 37 18 1 0 16 39 13 3 1 (ARG+ 52) 17 40 15 1 0 18 36 14 2 4 (ARG+ 52, GLU- 91, ALA 92, TYR 101) 19 37 16 2 1 (SER 83) 20 34 18 2 2 (ARG+ 52, TYR 87) all 65% 29% 4% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. 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() 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() 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 10:24:05