23-Dec-2004 00:25:10 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> - at1g16640: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - at1g16640: read seq ./at1g16640.seq Sequence file "./at1g16640.seq" read, 102 residues. - at1g16640: peakcheck peaks=c13no,n15no,c13ar prot=at1g16640 ------------------------------------------------------------ Peak list : c13no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2603 peaks, 2272 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB ALA 2 60.732 14.500 24.200 CB THR 4 28.595 64.700 75.700 CG2 THR 4 63.231 17.500 25.700 CG1 VAL 7 63.555 15.300 26.200 CG2 VAL 7 60.965 15.300 26.200 HA GLN 8 6.213 3.150 5.830 CE MET 10 58.700 13.000 19.200 CG2 ILE 14 59.671 11.300 27.000 CD1 ILE 14 53.520 8.000 18.000 HA SER 18 5.980 3.570 5.900 CA SER 19 63.231 53.000 62.900 HG3 GLU- 23 1.197 1.480 2.790 CG2 ILE 24 57.728 11.300 27.000 CD1 ILE 24 52.549 8.000 18.000 CB ALA 34 62.260 14.500 24.200 CG2 ILE 38 59.671 11.300 27.000 CD1 ILE 38 54.491 8.000 18.000 CG2 THR 39 63.555 17.500 25.700 CG2 VAL 40 59.994 15.300 26.200 CB SER 46 23.416 58.300 70.000 CE3 TRP 50 123.763 117.630 121.930 NE1 TRP 50 132.237 126.260 132.070 HE3 TRP 50 8.134 6.660 7.950 CG2 THR 51 63.879 17.500 25.700 CG2 VAL 52 63.555 15.300 26.200 CE MET 54 58.700 13.000 19.200 N GLY 58 127.773 99.100 120.100 CG2 VAL 61 63.879 15.300 26.200 CG1 VAL 65 63.231 15.300 26.200 CG2 VAL 65 62.584 15.300 26.200 HA PHE 70 2.427 2.500 5.960 CA VAL 71 24.711 52.000 69.900 HA VAL 71 2.610 3.020 5.930 CG2 VAL 71 63.231 15.300 26.200 CG LYS+ 80 26.653 20.900 26.440 CG2 ILE 85 59.994 11.300 27.000 CD1 ILE 85 55.786 8.000 18.000 NE ARG+ 90 117.042 78.960 89.300 CB THR 91 29.243 64.700 75.700 CG2 THR 91 63.231 17.500 25.700 CG2 VAL 94 63.231 15.300 26.200 CG2 ILE 95 59.671 11.300 27.000 CD1 ILE 95 55.463 8.000 18.000 CG2 ILE 96 59.994 11.300 27.000 CD1 ILE 96 56.110 8.000 18.000 45 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1151 peaks, 873 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1006 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 293 peaks, 180 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - at1g16640: read prot ./at1g16640.prot Chemical shift list "./at1g16640.prot" read, 1006 chemical shifts. - at1g16640: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 2272 peaks, 2272 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 2272 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: caliba bb=8.0E+06 dmax=5.5 Calibration class: backbone 645 of 2272 peaks, 645 of 2272 assignments selected. Calibration function: 8.00E+06 * 1/d**6 544 upper limits added, 0 at lower, 17 at upper limit, average 4.48 A. Calibration class: side-chain 879 of 2272 peaks, 879 of 2272 assignments selected. 879 of 2272 peaks, 879 of 2272 assignments selected. Calibration function: 1.39E+06 * 1/d**4 661 upper limits added, 5 at lower, 373 at upper limit, average 5.41 A. Calibration class: methyl 748 of 2272 peaks, 748 of 2272 assignments selected. Calibration function: 4.63E+05 * 1/d**4 700 upper limits added, 2 at lower, 256 at upper limit, average 6.13 A. - at1g16640: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1905 upper limits, 1905 assignments. - at1g16640: distance delete 1905 distance constraints deleted. - at1g16640: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 873 peaks, 873 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 873 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 552 of 873 peaks, 552 of 873 assignments selected. Calibration function: 5.00E+06 * 1/d**6 461 upper limits added, 0 at lower, 0 at upper limit, average 3.84 A. Calibration class: side-chain 192 of 873 peaks, 192 of 873 assignments selected. 192 of 873 peaks, 192 of 873 assignments selected. Calibration function: 8.68E+05 * 1/d**4 179 upper limits added, 4 at lower, 65 at upper limit, average 5.31 A. Calibration class: methyl 129 of 873 peaks, 129 of 873 assignments selected. Calibration function: 2.89E+05 * 1/d**4 129 upper limits added, 0 at lower, 24 at upper limit, average 5.75 A. - at1g16640: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 769 upper limits, 769 assignments. - at1g16640: distance delete 769 distance constraints deleted. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - at1g16640: read peaks ./c13ar.peaks assigned integrated Peak list "./c13ar.peaks" read, 180 peaks, 180 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 180 peaks set. - at1g16640: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 180 peaks, 0 of 180 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 148 of 180 peaks, 148 of 180 assignments selected. 148 of 180 peaks, 148 of 180 assignments selected. Calibration function: 8.68E+05 * 1/d**4 120 upper limits added, 0 at lower, 75 at upper limit, average 7.01 A. Calibration class: methyl 32 of 180 peaks, 32 of 180 assignments selected. Calibration function: 2.89E+05 * 1/d**4 32 upper limits added, 0 at lower, 20 at upper limit, average 7.60 A. - at1g16640: write upl c13ar_cal.upl Distance constraint file "c13ar_cal.upl" written, 152 upper limits, 152 assignments. - at1g16640: distance delete 152 distance constraints deleted. - at1g16640: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1905 upper limits, 1905 assignments. - at1g16640: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 769 upper limits, 769 assignments. - at1g16640: read upl c13ar_cal.upl append Distance constraint file "c13ar_cal.upl" read, 152 upper limits, 152 assignments. - at1g16640: distance modify Too restrictive distance constraints: limit dmin dmax Upper HN PHE 36 - HB2 PRO 37 3.64 4.09 7.71 Upper HN PHE 36 - HB3 PRO 37 3.42 4.09 7.71 Number of modified constraints: 1390 - at1g16640: distance check Distance constraint Score Upper HA MET 10 - HA GLN 83 7.25 Upper HA ILE 14 - HA ASP- 78 6.50 Upper HA GLU- 68 - HN LYS+ 72 18.00 Upper HN ILE 14 - HB3 SER 18 10.75 Upper HA GLU- 23 - HA PHE 62 9.25 Upper HA PRO 33 - HN THR 39 9.25 Upper HA PRO 33 - HN ILE 38 5.25 Upper HA ASP- 41 - HA THR 51 3.00 Upper QB GLU- 68 - HN LYS+ 72 18.00 Upper HN LEU 43 - HA TYR 93 23.25 Upper HB VAL 7 - HE ARG+ 90 2.00 Upper HB2 SER 21 - HA THR 64 4.50 Upper HB3 SER 21 - HA THR 64 4.50 Upper HB3 SER 21 - QB PHE 62 5.00 Upper HB2 SER 21 - QB PHE 62 5.00 Upper HB3 LEU 22 - HB3 LEU 63 13.25 Upper HB3 LEU 22 - HB2 LEU 63 13.25 Upper HB2 LEU 22 - HB3 LEU 63 13.25 Upper HB2 LEU 22 - HB2 LEU 63 13.25 Upper QE LYS+ 11 - HG LEU 22 7.00 Upper HA GLU- 23 - QD PHE 62 9.25 Upper QD PHE 9 - HD3 PRO 25 2.00 Upper QD PHE 9 - HD2 PRO 25 2.00 Upper HD3 PRO 35 - HD3 LYS+ 56 4.00 Upper HD2 PRO 35 - HD3 LYS+ 56 4.00 Upper HD3 PRO 33 - HE2 LYS+ 56 11.00 Upper HG2 PRO 33 - HE2 LYS+ 56 11.00 Upper HG3 PRO 33 - HE2 LYS+ 56 11.00 Upper HG2 PRO 33 - HA LYS+ 55 11.25 Upper HB3 PRO 33 - HN ILE 38 5.25 Upper HG LEU 42 - HN VAL 94 18.25 Upper HG LEU 43 - QB SER 49 6.50 Upper HG3 MET 54 - HN LEU 63 17.25 Upper HA MET 54 - HG LEU 63 17.25 Upper HB3 LYS+ 55 - QB PHE 62 15.00 Upper HB2 LYS+ 55 - QB PHE 62 15.00 Upper HD2 PRO 33 - HE2 LYS+ 56 11.00 Upper HD2 PRO 33 - HE3 LYS+ 56 11.00 Upper HN ILE 24 - HB VAL 61 5.75 Upper QB GLU- 68 - QE LYS+ 72 18.00 Upper HA LYS+ 20 - QB GLU- 68 4.50 Upper HG3 GLU- 68 - HG3 LYS+ 72 18.00 Upper HA LYS+ 20 - HG3 GLU- 68 4.50 Upper HG2 GLU- 68 - HG3 LYS+ 72 18.00 Upper HA LYS+ 20 - HG2 GLU- 68 4.50 Upper HD1 TRP 50 - HB3 ASN 69 5.50 Upper HA VAL 71 - HG LEU 76 7.75 Upper QE PHE 9 - HB2 LEU 82 2.25 Upper HB2 PHE 84 - QD PHE 92 3.00 Upper QE PHE 9 - HB3 PHE 84 13.00 Upper HB3 PHE 84 - QD PHE 92 3.00 Upper HA LEU 42 - HB3 PHE 92 25.25 Upper HA LEU 42 - HB2 PHE 92 25.25 Upper HB ILE 85 - HB3 TYR 93 7.50 Upper HB ILE 85 - HB2 TYR 93 7.50 Upper HG LEU 43 - HA TYR 93 23.25 Upper QE TYR 45 - HB VAL 94 6.00 Upper HB3 GLN 83 - HB ILE 95 8.50 Upper HB2 GLN 83 - HB ILE 95 8.50 Upper QE TYR 45 - HG13 ILE 95 6.75 Upper HN LEU 76 - HB3 ASN 100 3.00 Upper HN LEU 76 - HB2 ASN 100 3.00 Upper HG3 PRO 33 - HA LYS+ 55 11.25 Upper QG2 VAL 52 - HA2 GLY 66 12.00 Upper QG2 VAL 7 - HG2 ARG+ 88 11.50 Upper QG2 VAL 7 - HG3 ARG+ 88 11.50 Upper HA GLN 8 - QG2 ILE 85 17.00 Upper HB2 GLN 8 - QG2 ILE 85 17.00 Upper QG2 VAL 7 - HB3 TYR 86 12.25 Upper QG1 VAL 7 - HB3 TYR 86 12.25 Upper QG2 VAL 7 - QD TYR 31 8.00 Upper QG2 VAL 7 - HE ARG+ 90 2.00 Upper QG1 VAL 7 - QD TYR 31 8.00 Upper QG1 VAL 7 - HE ARG+ 90 2.00 Upper QG GLN 8 - QG2 ILE 85 17.00 Upper QE MET 10 - HA GLN 83 7.25 Upper QE MET 10 - QE TYR 97 3.00 Upper HB3 PHE 13 - QD1 LEU 82 9.50 Upper HB3 GLN 8 - QG2 ILE 85 17.00 Upper QG2 ILE 14 - QB ASP- 78 6.50 Upper QG2 ILE 14 - HN SER 18 10.75 Upper QD1 ILE 14 - QB ASP- 78 6.50 Upper QD1 ILE 14 - HN GLY 79 3.50 Upper QD1 LEU 22 - QD1 LEU 82 4.50 Upper QD LYS+ 11 - QD1 LEU 22 7.00 Upper QE LYS+ 11 - QD1 LEU 22 7.00 Upper QD LYS+ 11 - QD2 LEU 22 7.00 Upper QE LYS+ 11 - QD2 LEU 22 7.00 Upper QG2 ILE 24 - QD PHE 32 4.00 Upper QD1 ILE 24 - QE PHE 32 4.00 Upper QD1 ILE 24 - HN LEU 63 3.25 Upper QD1 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 LEU 26 - HN LYS+ 60 8.00 Upper QG2 ILE 24 - HB3 PHE 28 8.00 Upper QG2 ILE 24 - HB2 PHE 28 8.00 Upper QG2 VAL 7 - HB2 TYR 31 8.00 Upper QG1 VAL 7 - HB2 TYR 31 8.00 Upper HB2 PRO 33 - QE MET 54 9.50 Upper HB2 PRO 33 - QG1 VAL 40 12.50 Upper HB3 PRO 33 - QE MET 54 9.50 Upper HB3 PRO 33 - QG1 VAL 40 12.50 Upper HG2 PRO 33 - QE MET 54 9.50 Upper HG2 PRO 33 - QG1 VAL 40 12.50 Upper QD1 ILE 38 - HE ARG+ 90 3.00 Upper HB2 ASP- 41 - QG2 THR 91 10.00 Upper HB3 ASP- 41 - QG2 THR 91 10.00 Upper QE PHE 32 - QG1 VAL 40 8.00 Upper QE PHE 32 - QG2 VAL 40 8.00 Upper HB2 LEU 42 - QG2 VAL 94 18.25 Upper QD1 LEU 42 - QD1 LEU 76 5.00 Upper QD1 LEU 42 - QG1 VAL 52 7.00 Upper QD2 LEU 42 - QG2 VAL 94 18.25 Upper QD2 LEU 42 - QD1 LEU 76 5.00 Upper QD2 LEU 42 - QG2 VAL 52 7.00 Upper QD2 LEU 42 - HB3 PHE 92 25.25 Upper QD2 LEU 42 - HB2 PHE 92 25.25 Upper QD1 LEU 42 - HB2 PHE 92 25.25 Upper QD2 LEU 42 - HZ3 TRP 67 6.00 Upper QD2 LEU 42 - HE3 TRP 67 6.00 Upper QD2 LEU 42 - QD PHE 92 25.25 Upper QD2 LEU 43 - QB SER 49 6.50 Upper QD1 LEU 43 - QE TYR 93 23.25 Upper QD1 LEU 43 - QD TYR 93 23.25 Upper QD1 LEU 43 - HN TRP 50 5.75 Upper QD2 LEU 43 - QE TYR 93 23.25 Upper QD2 LEU 43 - QD TYR 93 23.25 Upper QD2 LEU 43 - HN TRP 50 5.75 Upper QG1 VAL 7 - HD3 ARG+ 88 11.50 Upper QG2 VAL 7 - HD3 ARG+ 88 11.50 Upper QD1 LEU 43 - QB SER 49 6.50 Upper HA ASP- 41 - QG2 THR 51 3.00 Upper QG2 VAL 52 - HN TRP 67 16.50 Upper QG2 VAL 52 - HE3 TRP 67 16.50 Upper QG1 VAL 52 - HE3 TRP 67 16.50 Upper QG2 VAL 52 - HA1 GLY 66 12.00 Upper QG2 VAL 52 - QD1 LEU 63 11.50 Upper QD1 LEU 42 - QG2 VAL 52 7.00 Upper QG2 VAL 52 - HB3 TRP 67 16.50 Upper QG2 VAL 52 - HB2 TRP 67 16.50 Upper QG2 VAL 52 - HA TRP 67 16.50 Upper QG1 VAL 52 - HA TRP 67 16.50 Upper QG1 VAL 52 - HB2 TRP 67 16.50 Upper QG1 VAL 52 - HB3 TRP 67 16.50 Upper QG1 VAL 52 - QD1 LEU 63 11.50 Upper QG1 VAL 52 - QD2 LEU 63 11.50 Upper HB VAL 52 - QD1 LEU 63 11.50 Upper HB VAL 52 - QD2 LEU 63 11.50 Upper QE MET 54 - QG1 VAL 61 11.50 Upper QE MET 54 - QG2 VAL 61 11.50 Upper HG3 PRO 33 - QE MET 54 9.50 Upper QB PHE 32 - QE MET 54 8.00 Upper HA PRO 33 - QE MET 54 9.50 Upper HA PHE 32 - QE MET 54 8.00 Upper HA MET 54 - QG2 THR 64 13.00 Upper HG3 MET 54 - QD2 LEU 63 17.25 Upper HG2 MET 54 - QD2 LEU 63 17.25 Upper HG2 MET 54 - QG1 VAL 61 11.50 Upper QE MET 54 - HN PHE 62 14.00 Upper HD3 LYS+ 56 - QG2 VAL 61 17.75 Upper HD2 LYS+ 56 - QG2 VAL 61 17.75 Upper HE2 LYS+ 56 - QG2 VAL 61 17.75 Upper HE3 LYS+ 56 - QG2 VAL 61 17.75 Upper QD2 LEU 26 - HB3 GLU- 59 8.00 Upper QD2 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 ILE 24 - QG2 VAL 61 5.75 Upper QD1 ILE 24 - QG1 VAL 61 5.75 Upper HG3 MET 54 - QG2 VAL 61 11.50 Upper HA LYS+ 56 - QG2 VAL 61 17.75 Upper HG3 MET 54 - QG1 VAL 61 11.50 Upper HA LYS+ 56 - QG1 VAL 61 17.75 Upper HD22 ASN 29 - QG2 VAL 61 5.00 Upper QE PHE 32 - QG2 VAL 61 4.00 Upper QD PHE 32 - QG2 VAL 61 4.00 Upper QE PHE 32 - QG1 VAL 61 4.00 Upper QD PHE 32 - QG1 VAL 61 4.00 Upper HN LYS+ 55 - QG1 VAL 61 17.25 Upper HG3 MET 54 - QD1 LEU 63 17.25 Upper HN ARG+ 53 - QG2 THR 64 10.00 Upper HN LYS+ 55 - QG2 THR 64 9.50 Upper QG1 VAL 71 - QD2 LEU 82 5.00 Upper HE1 TRP 67 - QG1 VAL 71 11.25 Upper QD2 LEU 76 - QD2 LEU 82 5.00 Upper QD2 LEU 76 - QD1 ILE 96 5.00 Upper QD2 LEU 76 - QD1 LEU 82 5.00 Upper QD1 LEU 76 - QD1 ILE 96 5.00 Upper QD1 LEU 76 - QD2 LEU 82 5.00 Upper QD1 LEU 76 - QD1 LEU 82 5.00 Upper QG LYS+ 80 - QG2 ILE 96 2.75 Upper HB2 LEU 82 - QG2 VAL 94 6.75 Upper HB3 LEU 82 - QG2 VAL 94 6.75 Upper QG1 VAL 71 - QD1 LEU 82 5.00 Upper QD2 LEU 22 - QD1 LEU 82 4.50 Upper HB2 PHE 13 - QD1 LEU 82 9.50 Upper HE3 TRP 67 - QD1 LEU 82 9.00 Upper HN LYS+ 11 - QD1 LEU 82 4.75 Upper HE3 TRP 67 - QD2 LEU 82 9.00 Upper HZ2 TRP 67 - QD2 LEU 82 9.00 Upper HN LYS+ 11 - QD2 LEU 82 4.75 Upper QG2 ILE 85 - QD TYR 93 7.50 Upper QD1 ILE 38 - HA ARG+ 90 3.00 Upper QD1 ILE 38 - HB2 ARG+ 90 3.00 Upper HG LEU 43 - QG2 THR 91 7.75 Upper HN ASP- 41 - QG2 THR 91 10.00 Upper HN LEU 43 - QG2 THR 91 7.75 Upper QD1 LEU 42 - QG2 VAL 94 18.25 Upper HB3 LEU 42 - QG2 VAL 94 18.25 Upper QG1 VAL 7 - HG3 ARG+ 88 11.50 Upper QD TYR 45 - QD1 ILE 95 6.75 Upper QD2 LEU 82 - QD1 ILE 96 8.00 Upper QD1 LEU 82 - QD1 ILE 96 8.00 Upper HB3 ASN 74 - QD1 ILE 96 4.00 Upper HB2 ASN 74 - QD1 ILE 96 4.00 Upper HA ASN 74 - QD1 ILE 96 4.00 Upper HA LYS+ 80 - QG2 ILE 96 2.75 Upper HG3 PRO 33 - QG1 VAL 40 12.50 Upper QG2 VAL 7 - HD2 ARG+ 88 11.50 Upper QG1 VAL 7 - HD2 ARG+ 88 11.50 Upper QD1 ILE 38 - HB3 ARG+ 90 3.00 Upper HN VAL 7 - HN TYR 86 12.25 Upper HN GLN 8 - HN TYR 86 12.50 Upper HN PHE 9 - HN PHE 84 13.00 Upper HN PHE 9 - HN ILE 85 11.75 Upper HN PHE 9 - HA ILE 85 11.75 Upper HN LEU 43 - HN PHE 92 18.25 Upper HN PHE 13 - HA TYR 81 6.50 Upper HN ILE 14 - HB2 SER 18 10.75 Upper HN ASP- 41 - HA THR 91 10.00 Upper HN ILE 14 - HN SER 18 10.75 Upper HA SER 15 - HN SER 19 4.75 Upper QB SER 15 - HN SER 19 4.75 Upper HN SER 21 - HA GLU- 68 5.25 Upper HN LEU 22 - HA PHE 62 9.00 Upper HN LEU 22 - HA THR 64 6.50 Upper HN ILE 24 - HN PHE 62 7.25 Upper HN ILE 24 - HA PHE 62 7.25 Upper QB PHE 32 - HN PHE 36 6.75 Upper HN LEU 43 - HN VAL 94 16.00 Upper HN ASP- 44 - HN VAL 94 8.25 Upper HN LYS+ 55 - HN THR 64 9.50 Upper HN LYS+ 55 - HA THR 64 9.50 Upper HN LYS+ 55 - HN PHE 62 15.00 Upper HN ASP- 41 - HN PHE 92 13.75 Upper HN LEU 22 - HN LEU 63 13.25 Upper HA GLU- 23 - HN LEU 63 8.75 Upper HA MET 54 - HN THR 64 13.00 Upper HA ARG+ 53 - HN THR 64 10.00 Upper HA VAL 52 - HN TRP 67 16.50 Upper HA ASN 69 - HN ASP- 73 5.00 Upper HN ILE 14 - HN ASP- 78 6.50 Upper HN SER 15 - HN ASP- 78 5.75 Upper HN TYR 81 - HN TYR 97 4.50 Upper HA SER 15 - HN ASP- 78 5.75 Upper HN TYR 81 - HA ILE 96 5.50 Upper HN LYS+ 11 - HN LEU 82 4.75 Upper HN PHE 13 - HN TYR 81 6.50 Upper HN GLN 83 - HN ILE 95 8.50 Upper HA MET 10 - HN PHE 84 7.25 Upper HA GLN 8 - HN TYR 86 12.50 Upper HN PHE 9 - HB2 PHE 84 13.00 Upper HN PHE 9 - HB3 PHE 84 13.00 Upper HN SER 15 - QB ASP- 78 5.75 Upper HN LYS+ 20 - HD1 TRP 67 4.75 Upper HN SER 21 - HE1 TRP 67 7.75 Upper HN SER 21 - HD1 TRP 67 7.75 Upper HN LEU 22 - QD PHE 62 9.00 Upper HN LEU 22 - HD1 TRP 67 6.25 Upper HN LEU 22 - HB2 LEU 63 13.25 Upper HN LEU 22 - HB3 LEU 63 13.25 Upper HN ILE 24 - QD PHE 62 7.25 Upper HB2 PRO 33 - HN ILE 38 5.25 Upper HN LEU 42 - QD PHE 92 25.25 Upper HN ASP- 44 - HH2 TRP 50 4.25 Upper HN ASP- 44 - HZ3 TRP 50 4.25 Upper HN ASP- 44 - QE TYR 93 9.00 Upper HN ASP- 44 - QB SER 49 4.25 Upper HE1 TRP 50 - HA ASP- 73 1.00 Upper HE1 TRP 50 - HA PHE 70 4.50 Upper HN LYS+ 55 - QB PHE 62 15.00 Upper HN ASP- 41 - QD PHE 92 13.75 Upper HG2 MET 54 - HN LEU 63 17.25 Upper HA SER 18 - HE1 TRP 67 5.00 Upper HB2 SER 18 - HE1 TRP 67 5.00 Upper HA SER 21 - HE1 TRP 67 7.75 Upper HB3 SER 18 - HE1 TRP 67 5.00 Upper HD1 TRP 50 - HN PHE 70 4.50 Upper HN TYR 81 - QD TYR 97 4.50 Upper QB SER 15 - HN ASP- 78 5.75 Upper QB MET 10 - HN PHE 84 7.25 Upper QG GLN 8 - HN TYR 86 12.50 Upper HB ILE 85 - HN TYR 93 7.50 Upper HG LEU 42 - HN TYR 93 25.25 Upper HE1 TRP 50 - HN ASP- 73 1.00 Upper HN VAL 7 - QG2 ILE 85 10.25 Upper HE21 GLN 8 - QD1 ILE 85 17.00 Upper HE21 GLN 8 - QG2 ILE 85 17.00 Upper HE22 GLN 8 - QD1 ILE 85 17.00 Upper HE22 GLN 8 - QG2 ILE 85 17.00 Upper HN PHE 13 - QD1 LEU 82 9.50 Upper HN PHE 13 - QD2 LEU 82 9.50 Upper QG2 ILE 24 - HN PHE 28 8.00 Upper HD21 ASN 29 - QG2 VAL 61 5.00 Upper HN LEU 42 - QG2 THR 91 13.50 Upper HN MET 54 - QG2 THR 64 13.00 Upper HN LYS+ 55 - QG2 VAL 61 17.25 Upper QD1 ILE 24 - HN PHE 62 7.25 Upper QD2 LEU 26 - HN LYS+ 60 8.00 Upper QG1 VAL 52 - HN TRP 67 16.50 Upper HE1 TRP 67 - QG2 VAL 71 11.25 Upper HN ASN 74 - QD1 ILE 96 4.00 Upper QG2 ILE 14 - HN ASP- 78 6.50 Upper HN TYR 81 - QG2 ILE 96 5.50 Upper HN GLN 83 - QD1 ILE 95 8.50 Upper HD1 TRP 50 - HA PHE 70 4.50 Upper HD1 TRP 50 - HB2 ASN 69 5.50 Upper HA LYS+ 20 - HD1 TRP 67 4.75 Upper HG LEU 43 - QD TYR 93 23.25 Upper HB ILE 85 - QD TYR 93 7.50 Upper HG LEU 43 - QE TYR 93 23.25 Upper HN ASP- 44 - QD TYR 93 9.00 Upper HN LEU 43 - QD TYR 93 23.25 Upper HA GLN 83 - QE TYR 97 6.00 Upper HB2 GLN 83 - QE TYR 97 6.00 Upper HB3 GLN 83 - QE TYR 97 6.00 Upper HA LEU 42 - QD PHE 92 25.25 Upper HB2 LEU 42 - QD PHE 92 25.25 Upper HB3 LEU 42 - QD PHE 92 25.25 Upper QE TYR 45 - HG12 ILE 95 6.75 Upper QE TYR 45 - HN VAL 94 6.00 Upper QD TYR 45 - HN VAL 94 6.00 Upper QE PHE 9 - QD PHE 32 1.00 Upper HB2 SER 18 - HZ2 TRP 67 5.00 Upper HB3 SER 18 - HZ2 TRP 67 5.00 Upper QB PHE 32 - QD PHE 36 6.75 Upper QE PHE 9 - QE PHE 32 1.00 Upper QE PHE 9 - HB3 LEU 82 2.25 Upper QE PHE 9 - HB2 PHE 84 13.00 Upper QE PHE 9 - HN PHE 84 13.00 Upper QE PHE 32 - HN MET 54 8.00 Upper HN ILE 24 - QE PHE 32 4.00 Upper QD1 LEU 42 - HZ3 TRP 67 6.00 Upper QD1 LEU 42 - HE3 TRP 67 6.00 Upper HZ2 TRP 67 - QD1 LEU 82 9.00 Upper HH2 TRP 67 - QD2 LEU 82 9.00 Upper HH2 TRP 67 - QD1 LEU 82 9.00 Upper QG2 ILE 85 - QE TYR 93 7.50 Upper QE MET 10 - QD TYR 97 3.00 Upper QG2 VAL 7 - QE TYR 31 8.00 Upper QD1 LEU 42 - QD PHE 92 25.25 Upper QE TYR 45 - QD1 ILE 95 6.75 Upper QD TYR 45 - QG2 ILE 95 6.75 Upper QG1 VAL 7 - QE TYR 31 8.00 Upper QD PHE 32 - QE MET 54 8.00 Upper QG2 ILE 24 - QE PHE 32 4.00 Upper QE PHE 32 - QE MET 54 8.00 Upper QG2 ILE 24 - QD PHE 28 8.00 Upper HN VAL 7 - QB TYR 86 12.25 Upper HN VAL 7 - QD ARG+ 88 11.50 Upper QQG VAL 7 - QB TYR 31 8.00 Upper QG1 VAL 7 - HB3 TYR 31 8.00 Upper QG2 VAL 7 - HB3 TYR 31 8.00 Upper QQG VAL 7 - HN TYR 86 12.25 Upper QQG VAL 7 - QB TYR 86 12.25 Upper QG1 VAL 7 - HB2 TYR 86 12.25 Upper QG2 VAL 7 - HB2 TYR 86 12.25 Upper QQG VAL 7 - HN ASP- 87 10.75 Upper QQG VAL 7 - HA ARG+ 88 11.50 Upper QQG VAL 7 - QG ARG+ 88 11.50 Upper QG1 VAL 7 - HG2 ARG+ 88 11.50 Upper QQG VAL 7 - QD ARG+ 88 11.50 Upper QB GLN 8 - HA ILE 85 17.00 Upper QB GLN 8 - QG2 ILE 85 17.00 Upper QE2 GLN 8 - QG1 ILE 85 17.00 Upper HN PHE 9 - QE2 GLN 83 7.00 Upper HN PHE 9 - QB PHE 84 13.00 Upper QE PHE 9 - QD PRO 25 2.00 Upper QE PHE 9 - QB PHE 84 13.00 Upper QG MET 10 - HA GLN 83 7.25 Upper QG MET 10 - QD TYR 97 3.00 Upper QG MET 10 - QE TYR 97 3.00 Upper HN LYS+ 11 - QQD LEU 22 7.00 Upper HN LYS+ 11 - QB LEU 82 4.75 Upper QB LYS+ 11 - QQD LEU 82 4.75 Upper QD LYS+ 11 - QQD LEU 22 7.00 Upper QE LYS+ 11 - QQD LEU 22 7.00 Upper HN PHE 13 - QB TYR 81 6.50 Upper HA PHE 13 - QQD LEU 82 9.50 Upper QB PHE 13 - HG LEU 82 9.50 Upper QB PHE 13 - QQD LEU 82 9.50 Upper HB2 PHE 13 - QD2 LEU 82 9.50 Upper HB3 PHE 13 - QD2 LEU 82 9.50 Upper HN ILE 14 - QB SER 18 10.75 Upper QB SER 18 - HE1 TRP 67 5.00 Upper HN SER 19 - QQG VAL 71 1.00 Upper HA SER 19 - QQG VAL 71 1.00 Upper HN SER 21 - QB LEU 63 7.75 Upper QB SER 21 - HD1 TRP 67 7.75 Upper HN LEU 22 - QB LEU 63 13.25 Upper HN LEU 22 - QQD LEU 63 13.25 Upper HN LEU 22 - QB TRP 67 6.25 Upper QB LEU 22 - QQD LEU 63 13.25 Upper QB LEU 22 - HE1 TRP 67 6.25 Upper QQD LEU 22 - HE1 TRP 67 6.25 Upper QQD LEU 22 - HZ2 TRP 67 6.25 Upper QQD LEU 22 - QQD LEU 82 4.50 Upper QD1 LEU 22 - QD2 LEU 82 4.50 Upper QD2 LEU 22 - QD2 LEU 82 4.50 Upper HN GLU- 23 - QQD LEU 82 2.50 Upper QB GLU- 23 - QB PHE 62 9.25 Upper QG2 ILE 24 - QB PHE 28 8.00 Upper QG1 ILE 24 - QE PHE 32 4.00 Upper QG1 ILE 24 - QQG VAL 61 5.75 Upper QB PRO 25 - HN ASN 29 10.00 Upper HG LEU 26 - QE LYS+ 60 8.00 Upper QQD LEU 26 - QB GLU- 59 8.00 Upper QD1 LEU 26 - HB3 GLU- 59 8.00 Upper QQD LEU 26 - QG GLU- 59 8.00 Upper QQD LEU 26 - HN LYS+ 60 8.00 Upper QQD LEU 26 - HA LYS+ 60 8.00 Upper QQD LEU 26 - QE LYS+ 60 8.00 Upper QB ASN 29 - QQG VAL 61 5.00 Upper QD2 ASN 29 - QQG VAL 61 5.00 Upper HD21 ASN 29 - QG1 VAL 61 5.00 Upper HD22 ASN 29 - QG1 VAL 61 5.00 Upper QD TYR 31 - QD ARG+ 88 1.00 Upper QE TYR 31 - QD ARG+ 88 1.00 Upper QE PHE 32 - QQG VAL 40 8.00 Upper QE PHE 32 - QQG VAL 61 4.00 Upper QB PRO 33 - HN ILE 38 5.25 Upper QB PRO 33 - HN THR 39 9.25 Upper QB PRO 33 - QQG VAL 40 12.50 Upper HB2 PRO 33 - QG2 VAL 40 12.50 Upper HB3 PRO 33 - QG2 VAL 40 12.50 Upper QB PRO 33 - QE MET 54 9.50 Upper QB PRO 33 - QE LYS+ 56 11.00 Upper QG PRO 33 - QQG VAL 40 12.50 Upper HG2 PRO 33 - QG2 VAL 40 12.50 Upper HG3 PRO 33 - QG2 VAL 40 12.50 Upper QG PRO 33 - QE MET 54 9.50 Upper QG PRO 33 - QE LYS+ 56 11.00 Upper HG2 PRO 33 - HE3 LYS+ 56 11.00 Upper HG3 PRO 33 - HE3 LYS+ 56 11.00 Upper QD PRO 33 - QQG VAL 40 12.50 Upper QD PRO 33 - QE LYS+ 56 11.00 Upper HD3 PRO 33 - HE3 LYS+ 56 11.00 Upper QD PRO 35 - QD LYS+ 56 4.00 Upper HD2 PRO 35 - HD2 LYS+ 56 4.00 Upper HD3 PRO 35 - HD2 LYS+ 56 4.00 Upper QQG VAL 40 - HN VAL 52 1.50 Upper QQG VAL 40 - QB ARG+ 53 1.50 Upper QQG VAL 40 - QG ARG+ 53 1.50 Upper QQG VAL 40 - QD PHE 92 2.25 Upper QB ASP- 41 - HA THR 91 10.00 Upper HN LEU 42 - QB PHE 92 25.25 Upper QB LEU 42 - QD PHE 92 25.25 Upper QB LEU 42 - HN TYR 93 25.25 Upper QB LEU 42 - QQG VAL 94 18.25 Upper HB2 LEU 42 - QG1 VAL 94 18.25 Upper HB3 LEU 42 - QG1 VAL 94 18.25 Upper HG LEU 42 - QQG VAL 52 7.00 Upper HG LEU 42 - QQD LEU 76 5.00 Upper HG LEU 42 - QQG VAL 94 18.25 Upper QQD LEU 42 - HB VAL 52 7.00 Upper QQD LEU 42 - QQG VAL 52 7.00 Upper QD2 LEU 42 - QG1 VAL 52 7.00 Upper QQD LEU 42 - HE3 TRP 67 6.00 Upper QQD LEU 42 - HZ3 TRP 67 6.00 Upper QQD LEU 42 - HH2 TRP 67 6.00 Upper QQD LEU 42 - QQD LEU 76 5.00 Upper QD1 LEU 42 - QD2 LEU 76 5.00 Upper QD2 LEU 42 - QD2 LEU 76 5.00 Upper QQD LEU 42 - HN PHE 92 25.25 Upper QQD LEU 42 - QB PHE 92 25.25 Upper QD1 LEU 42 - HB3 PHE 92 25.25 Upper QQD LEU 42 - QD PHE 92 25.25 Upper QQD LEU 42 - HN TYR 93 25.25 Upper QQD LEU 42 - QD TYR 93 25.25 Upper QQD LEU 42 - HN VAL 94 18.25 Upper QQD LEU 42 - QQG VAL 94 18.25 Upper QD1 LEU 42 - QG1 VAL 94 18.25 Upper QD2 LEU 42 - QG1 VAL 94 18.25 Upper HN LEU 43 - QQG VAL 52 3.50 Upper HN LEU 43 - QB PHE 92 18.25 Upper HN LEU 43 - QQG VAL 94 16.00 Upper QB LEU 43 - HA TYR 93 23.25 Upper QB LEU 43 - QD TYR 93 23.25 Upper QB LEU 43 - HN VAL 94 16.00 Upper QQD LEU 43 - HA SER 49 6.50 Upper QQD LEU 43 - QB SER 49 6.50 Upper QQD LEU 43 - HN TRP 50 5.75 Upper QQD LEU 43 - QG2 THR 91 7.75 Upper QD TYR 45 - QG1 ILE 95 6.75 Upper QB SER 46 - HZ2 TRP 50 1.00 Upper QB SER 46 - HH2 TRP 50 1.00 Upper HD1 TRP 50 - QB ASN 69 5.50 Upper HD1 TRP 50 - QD2 ASN 69 5.50 Upper HE1 TRP 50 - QB ASN 69 5.50 Upper HA VAL 52 - QQD LEU 63 11.50 Upper QQG VAL 52 - HA LEU 63 11.50 Upper QQG VAL 52 - QB LEU 63 11.50 Upper QQG VAL 52 - HG LEU 63 11.50 Upper QQG VAL 52 - QQD LEU 63 11.50 Upper QG2 VAL 52 - QD2 LEU 63 11.50 Upper QQG VAL 52 - HA THR 64 7.25 Upper QQG VAL 52 - HN VAL 65 3.50 Upper QQG VAL 52 - QA GLY 66 12.00 Upper QG1 VAL 52 - HA1 GLY 66 12.00 Upper QG1 VAL 52 - HA2 GLY 66 12.00 Upper QQG VAL 52 - HN TRP 67 16.50 Upper QQG VAL 52 - HA TRP 67 16.50 Upper QQG VAL 52 - QB TRP 67 16.50 Upper QQG VAL 52 - HE3 TRP 67 16.50 Upper QG ARG+ 53 - QQD LEU 63 14.00 Upper HN MET 54 - QQD LEU 63 17.25 Upper HA MET 54 - QQD LEU 63 17.25 Upper QB MET 54 - QQG VAL 61 11.50 Upper QG MET 54 - QQG VAL 61 11.50 Upper HG2 MET 54 - QG2 VAL 61 11.50 Upper QG MET 54 - HN LEU 63 17.25 Upper QG MET 54 - QQD LEU 63 17.25 Upper HG2 MET 54 - QD1 LEU 63 17.25 Upper QG MET 54 - HN THR 64 13.00 Upper QE MET 54 - QQG VAL 61 11.50 Upper QE MET 54 - QQD LEU 63 17.25 Upper HN LYS+ 55 - QQG VAL 61 17.25 Upper HN LYS+ 55 - QQD LEU 63 11.75 Upper HA LYS+ 55 - QQG VAL 61 17.25 Upper QB LYS+ 55 - QG2 THR 64 9.50 Upper QD LYS+ 55 - QG2 THR 64 9.50 Upper HN LYS+ 56 - QQG VAL 61 17.75 Upper HA LYS+ 56 - QQG VAL 61 17.75 Upper QB LYS+ 56 - QQG VAL 61 17.75 Upper QD LYS+ 56 - QQG VAL 61 17.75 Upper HD2 LYS+ 56 - QG1 VAL 61 17.75 Upper HD3 LYS+ 56 - QG1 VAL 61 17.75 Upper QE LYS+ 56 - QQG VAL 61 17.75 Upper HE2 LYS+ 56 - QG1 VAL 61 17.75 Upper HE3 LYS+ 56 - QG1 VAL 61 17.75 Upper QQD LEU 63 - HE3 TRP 67 0.00 Upper HE3 TRP 67 - QQD LEU 82 9.00 Upper HE3 TRP 67 - QQG VAL 94 2.00 Upper HE1 TRP 67 - QQG VAL 71 11.25 Upper HZ3 TRP 67 - QQD LEU 82 9.00 Upper HZ3 TRP 67 - QQG VAL 94 2.00 Upper HZ2 TRP 67 - QQG VAL 71 11.25 Upper HZ2 TRP 67 - QQD LEU 82 9.00 Upper HH2 TRP 67 - QQG VAL 71 11.25 Upper HH2 TRP 67 - QQD LEU 82 9.00 Upper HH2 TRP 67 - QQG VAL 94 2.00 Upper QB GLU- 68 - QG LYS+ 72 18.00 Upper QG GLU- 68 - HN LYS+ 72 18.00 Upper QG GLU- 68 - QG LYS+ 72 18.00 Upper HG2 GLU- 68 - HG2 LYS+ 72 18.00 Upper HG3 GLU- 68 - HG2 LYS+ 72 18.00 Upper QG GLU- 68 - QE LYS+ 72 18.00 Upper HA VAL 71 - QB LEU 76 7.75 Upper HA VAL 71 - QQD LEU 76 7.75 Upper HA VAL 71 - QQD LEU 82 5.00 Upper QQG VAL 71 - HN ASN 75 4.50 Upper QQG VAL 71 - HN LEU 76 7.75 Upper QQG VAL 71 - HA LEU 76 7.75 Upper QQG VAL 71 - QB LEU 76 7.75 Upper QQG VAL 71 - QQD LEU 76 7.75 Upper QQG VAL 71 - HN GLU- 77 3.75 Upper QQG VAL 71 - QQD LEU 82 5.00 Upper QG2 VAL 71 - QD1 LEU 82 5.00 Upper QG2 VAL 71 - QD2 LEU 82 5.00 Upper HN LYS+ 72 - QQD LEU 76 4.75 Upper QB ASN 74 - QD1 ILE 96 4.00 Upper HN LEU 76 - QB ASN 100 3.00 Upper QQD LEU 76 - QG LYS+ 80 1.50 Upper QQD LEU 76 - HG LEU 82 5.00 Upper QQD LEU 76 - QQD LEU 82 5.00 Upper QQD LEU 76 - HB ILE 96 5.00 Upper QQD LEU 76 - QG2 ILE 96 5.00 Upper QQD LEU 76 - QG1 ILE 96 5.00 Upper QQD LEU 76 - QD1 ILE 96 5.00 Upper QQD LEU 76 - QB ASN 100 3.00 Upper HN TYR 81 - QB TYR 97 4.50 Upper QB LEU 82 - QQG VAL 94 6.75 Upper HB2 LEU 82 - QG1 VAL 94 6.75 Upper HB3 LEU 82 - QG1 VAL 94 6.75 Upper QQD LEU 82 - QQG VAL 94 6.75 Upper QQD LEU 82 - QG1 ILE 96 8.00 Upper QQD LEU 82 - QD1 ILE 96 8.00 Upper QB GLN 83 - QG2 ILE 95 8.50 Upper QB GLN 83 - QD TYR 97 6.00 Upper QB GLN 83 - QE TYR 97 6.00 Upper QG GLN 83 - HB ILE 95 8.50 Upper QG GLN 83 - QD1 ILE 95 8.50 Upper QG GLN 83 - QE TYR 97 6.00 Upper HN ILE 85 - QB TYR 93 7.50 Upper QD1 ILE 85 - QB TYR 93 7.50 - at1g16640: write upl at1g16640.upl Distance constraint file "at1g16640.upl" written, 1390 upper limits, 1390 assignments. - at1g16640: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 147 constraints for 147 angles. - at1g16640: distance stat Residue intra short med long Total 203 407 253 527 - at1g16640: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 33 s, f = 73.1787. Structure annealed in 33 s, f = 80.5388. Structure annealed in 34 s, f = 76.1796. Structure annealed in 34 s, f = 92.9401. Structure annealed in 34 s, f = 77.6388. Structure annealed in 35 s, f = 268.690. Structure annealed in 33 s, f = 79.3083. Structure annealed in 34 s, f = 76.3235. Structure annealed in 34 s, f = 99.3906. Structure annealed in 33 s, f = 81.0183. Structure annealed in 33 s, f = 78.4544. Structure annealed in 34 s, f = 96.0905. Structure annealed in 34 s, f = 119.371. Structure annealed in 34 s, f = 91.2833. Structure annealed in 34 s, f = 76.2887. Structure annealed in 34 s, f = 78.3334. Structure annealed in 34 s, f = 79.5785. Structure annealed in 34 s, f = 80.0759. Structure annealed in 34 s, f = 74.7881. Structure annealed in 34 s, f = 78.8430. Structure annealed in 33 s, f = 81.2876. Structure annealed in 34 s, f = 78.5714. Structure annealed in 33 s, f = 73.7118. Structure annealed in 34 s, f = 75.5504. Structure annealed in 34 s, f = 75.6300. Structure annealed in 34 s, f = 85.2439. Structure annealed in 34 s, f = 74.5087. Structure annealed in 34 s, f = 81.9523. Structure annealed in 34 s, f = 77.8721. Structure annealed in 34 s, f = 74.3628. Structure annealed in 33 s, f = 78.0832. Structure annealed in 34 s, f = 192.324. Structure annealed in 33 s, f = 77.3249. Structure annealed in 34 s, f = 74.4980. Structure annealed in 34 s, f = 84.1516. Structure annealed in 34 s, f = 75.8511. Structure annealed in 33 s, f = 73.9653. Structure annealed in 34 s, f = 75.5420. Structure annealed in 34 s, f = 77.9774. Structure annealed in 34 s, f = 75.3837. Structure annealed in 33 s, f = 103.406. Structure annealed in 34 s, f = 78.2655. Structure annealed in 34 s, f = 74.4166. Structure annealed in 35 s, f = 239.917. Structure annealed in 34 s, f = 92.2598. Structure annealed in 34 s, f = 73.1541. Structure annealed in 34 s, f = 73.1689. Structure annealed in 35 s, f = 244.143. Structure annealed in 34 s, f = 83.2507. Structure annealed in 35 s, f = 229.601. Structure annealed in 33 s, f = 76.7072. Structure annealed in 33 s, f = 93.3706. Structure annealed in 34 s, f = 76.0099. Structure annealed in 34 s, f = 79.4521. Structure annealed in 34 s, f = 82.4446. Structure annealed in 34 s, f = 75.5310. StructurMPI_Recv: process in local group is dead (rank 5, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) e annealed in 33 s, f = 87.9892. Structure annealed in 33 s, f = 93.3623. Structure annealed in 34 s, f = 73.4217. Structure annealed in 34 s, f = 107.614. Structure annealed in 33 s, f = 76.5458. Structure annealed in 34 s, f = 83.0566. Structure annealed in 34 s, f = 87.7802. Structure annealed in 34 s, f = 76.6066. Structure annealed in 34 s, f = 87.1779. Structure annealed in 35 s, f = 230.322. Structure annealed in 34 s, f = 75.6770. Structure annealed in 34 s, f = 81.5525. Structure annealed in 34 s, f = 76.3481. Structure annealed in 34 s, f = 73.6479. Structure annealed in 33 s, f = 77.1620. Structure annealed in 34 s, f = 82.3075. Structure annealed in 34 s, f = 80.9077. Structure annealed in 34 s, f = 79.7090. Structure annealed in 36 s, f = 305.123. Structure annealed in 35 s, f = 211.568. Structure annealed in 33 s, f = 74.0617. Structure annealed in 33 s, f = 79.5814. Structure annealed in 35 s, f = 199.711. Structure annealed in 34 s, f = 91.1683. Structure annealed in 33 s, f = 74.2070. Structure annealed in 33 s, f = 74.9765. Structure annealed in 34 s, f = 79.6284. Structure annealed in 34 s, f = 76.8815. Structure annealed in 34 s, f = 90.3432. Structure annealed in 34 s, f = 76.9439. Structure annealed in 34 s, f = 90.3160. Structure annealed in 34 s, f = 74.5598. Structure annealed in 34 s, f = 80.6977. Structure annealed in 34 s, f = 86.5138. Structure annealed in 33 s, f = 77.0102. Structure annealed in 33 s, f = 78.4099. Structure annealed in 34 s, f = 75.6388. Structure annealed in 32 s, f = 76.3374. Structure annealed in 33 s, f = 81.1212. Structure annealed in 33 s, f = 75.7768. Structure annealed in 34 s, f = 122.230. Structure annealed in 34 s, f = 99.4035. Structure annealed in 34 s, f = 82.2399. Structure annealed in 33 s, f = 73.8630. 100 structures finished in 343 s (3 s/structure). - at1g16640: overview structures=20 range=8..97 cor pdb full vdw 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 73.15 69 41.7 1.73 13 13.7 0.57 27 736.7111.32 2 73.17 74 41.2 1.75 12 14.4 0.57 25 748.2110.64 3 73.18 79 43.1 1.75 12 13.9 0.57 30 730.9110.46 4 73.42 73 42.3 1.81 13 13.6 0.59 30 713.1109.24 5 73.65 66 40.8 1.75 15 15.1 0.58 28 741.4110.06 6 73.71 65 42.2 1.76 11 13.9 0.57 25 716.1111.22 7 73.86 71 40.6 1.75 13 14.0 0.56 30 758.9111.58 8 73.97 68 40.5 1.77 17 14.0 0.57 29 753.0111.27 9 74.06 74 42.8 1.75 12 14.4 0.57 34 729.9111.24 10 74.21 73 41.9 1.79 14 13.6 0.59 28 752.4109.35 11 74.36 72 42.9 1.73 11 14.7 0.57 24 698.0110.82 12 74.42 78 43.4 1.74 11 13.9 0.58 30 746.7110.17 13 74.50 71 42.6 1.74 14 15.3 0.57 29 747.7110.52 14 74.51 76 42.7 1.77 16 14.8 0.57 24 704.3111.19 15 74.56 71 42.8 1.79 12 15.1 0.58 27 711.1109.51 16 74.79 74 43.6 1.79 11 16.0 0.59 24 683.5111.35 17 74.98 77 43.9 1.80 14 15.0 0.61 29 737.5108.50 18 75.38 72 41.7 1.76 14 15.7 0.56 28 758.1112.10 19 75.53 78 43.1 1.74 17 16.3 0.58 31 767.0109.57 20 75.54 72 42.3 1.73 14 17.2 0.57 29 730.0111.05 Ave 74.25 73 42.3 1.76 13 14.7 0.58 28 733.2110.56 +/- 0.73 4 1.0 0.02 2 1.0 0.01 3 22.0 0.91 Min 73.15 65 40.5 1.73 11 13.6 0.56 24 683.5108.50 Max 75.54 79 43.9 1.81 17 17.2 0.61 34 767.0112.10 Overview file "at1g16640.ovw" written. DG coordinate file "at1g16640.cor" written, 20 conformers. PDB coordinate file "at1g16640.pdb" written, 20 conformers. - at1g16640: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 67 16 4 1 (ASN 75) 2 67 14 5 2 (ALA 2, ASN 75) 3 67 13 6 2 (ASN 75, ASP- 87) 4 69 14 2 3 (ALA 34, ASN 75, HIS 99) 5 66 14 4 4 (TYR 45, ASN 75, ARG+ 88, ASP- 89) 6 66 16 5 1 (ASN 75) 7 68 12 6 2 (ASN 75, ASN 100) 8 66 12 6 4 (ALA 2, GLU- 6, ASN 75, MET 101) 9 67 12 6 3 (ASP- 3, ASN 75, HIS 99) 10 69 12 5 2 (ALA 34, ASN 75) 11 65 16 4 3 (ASN 75, ASP- 89, MET 101) 12 69 12 4 3 (ALA 2, ASN 75, MET 101) 13 67 14 5 2 (ASN 75, ARG+ 88) 14 68 13 4 3 (ALA 2, ASP- 3, ASN 75) 15 66 16 3 3 (ASP- 3, ALA 34, ASN 75) 16 66 16 3 3 (ALA 34, ASN 75, HIS 99) 17 67 11 4 6 (GLU- 6, ALA 34, ASN 75, ASP- 87, ARG+ 88, ASN 100) 18 64 15 7 2 (ASN 75, ASP- 87) 19 67 14 5 2 (ALA 34, ASN 75) 20 64 15 5 4 (ASN 75, ARG+ 88, ASP- 89, HIS 99) all 76% 16% 5% 3% *** 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 (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 (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 (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 (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 23-Dec-2004 00:31:40