04-Mar-2005 11:28:44 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 *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 1784. *** WARNING: Inconsistent heavy atom assignment for peak 1785. *** WARNING: Inconsistent heavy atom assignment for peak 1786. *** WARNING: Inconsistent heavy atom assignment for peak 1901. *** WARNING: Inconsistent heavy atom assignment for peak 2591. Peak list "c13no.peaks" read, 1884 peaks, 1222 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 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 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 HB3 GLU- 85 1.752 1.902 0.157 5 18 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 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 2197 2 0.139 HB3 GLU- 85 2328 1 0.033 HN GLU- 85 2328 2 0.150 HB3 GLU- 85 2329 1 0.157 HB3 GLU- 85 2329 2 0.150 HB3 GLU- 85 2331 2 0.150 HB3 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 52 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, 1013 peaks, 580 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 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 HN VAL 84 7.736 7.742 0.032 10 HB3 GLU- 85 1.752 1.902 0.150 1 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 16 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+ 73 431 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+ 80 554 1 0.032 HN VAL 84 628 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 46 900 1 0.150 HB3 GLU- 85 1559 1 -0.032 QD1 LEU 66 17 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 *** WARNING: Inconsistent heavy atom assignment for peak 140. Peak list "c13noar.peaks" read, 232 peaks, 135 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 PRO 43 2.347 2.319 0.036 2 HG3 PRO 46 2.045 1.973 0.072 1 CD2 HIS 51 120.175 120.575 0.400 7 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 HZ PHE 70 7.467 7.467 1.251 6 7 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 24 3 0.400 CD2 HIS 51 51 1 -0.033 HB3 CYSZ 56 88 1 -0.034 HB2 TYR 59 98 1 -0.072 HG3 PRO 46 129 1 -0.036 HB2 PRO 43 164 1 -1.251 HZ PHE 70 190 3 0.400 CD2 HIS 51 191 3 0.400 CD2 HIS 51 192 3 0.400 CD2 HIS 51 269 1 0.039 HB2 CYSZ 56 283 3 0.400 CD2 HIS 51 284 3 0.400 CD2 HIS 51 285 3 0.400 CD2 HIS 51 13 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 *** WARNING: Inconsistent heavy atom assignment for peak 1783. Peak list "./c13no.peaks" read, 1217 peaks, 1217 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1217 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 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 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 HB3 GLU- 85 1.752 1.902 0.157 5 16 shifts with spread larger than tolerance. - bc019267: caliba bb=2.5E+06 dmax=5.5 Calibration class: backbone 406 of 1217 peaks, 406 of 1217 assignments selected. Calibration function: 2.50E+06 * 1/d**6 351 upper limits added, 6 at lower, 1 at upper limit, average 3.42 A. Calibration class: side-chain 596 of 1217 peaks, 596 of 1217 assignments selected. 596 of 1217 peaks, 596 of 1217 assignments selected. Calibration function: 4.34E+05 * 1/d**4 459 upper limits added, 33 at lower, 73 at upper limit, average 4.37 A. Calibration class: methyl 215 of 1217 peaks, 215 of 1217 assignments selected. Calibration function: 1.45E+05 * 1/d**4 196 upper limits added, 1 at lower, 15 at upper limit, average 5.05 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1006 upper limits, 1006 assignments. - bc019267: distance delete 1006 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 580 peaks, 580 assignments. - bc019267: peaks set volume=abs(volume) Volume of 580 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 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 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 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. - bc019267: caliba bb=7.5E+06 dmax=5.5 Calibration class: backbone 420 of 580 peaks, 420 of 580 assignments selected. Calibration function: 7.50E+06 * 1/d**6 350 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 115 of 580 peaks, 115 of 580 assignments selected. 115 of 580 peaks, 115 of 580 assignments selected. Calibration function: 1.30E+06 * 1/d**4 106 upper limits added, 3 at lower, 35 at upper limit, average 5.16 A. Calibration class: methyl 45 of 580 peaks, 45 of 580 assignments selected. Calibration function: 4.34E+05 * 1/d**4 45 upper limits added, 0 at lower, 15 at upper limit, average 5.79 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 501 upper limits, 501 assignments. - bc019267: distance delete 501 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 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 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 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. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 134 peaks, 134 assignments. - bc019267: peaks set volume=abs(volume) Volume of 134 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 134 peaks, 0 of 134 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 117 of 134 peaks, 117 of 134 assignments selected. 117 of 134 peaks, 117 of 134 assignments selected. Calibration function: 1.65E+05 * 1/d**4 98 upper limits added, 6 at lower, 0 at upper limit, average 5.44 A. Calibration class: methyl 17 of 134 peaks, 17 of 134 assignments selected. Calibration function: 5.50E+04 * 1/d**4 17 upper limits added, 0 at lower, 0 at upper limit, average 6.10 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 115 upper limits, 115 assignments. - bc019267: distance delete 115 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1006 upper limits, 1006 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 501 upper limits, 501 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 115 upper limits, 115 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 Number of modified constraints: 837 - 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 3.50 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA PHE 70 - HB3 HIS 75 7.50 Upper HA PHE 70 - HB2 HIS 75 7.50 Upper HG12 ILE 61 - HD22 ASN 65 19.50 Upper HG13 ILE 61 - HB3 ASN 65 19.50 Upper HG12 ILE 61 - HD21 ASN 65 19.50 Upper HG13 ILE 61 - HD21 ASN 65 19.50 Upper HG3 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB3 TYR 59 20.00 Upper HG3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 ARG+ 52 - QE TYR 59 15.75 Upper HB3 ARG+ 52 - QD TYR 59 15.75 Upper HB2 ARG+ 52 - QE TYR 59 15.75 Upper HB2 ARG+ 52 - QD TYR 59 15.75 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HB2 CYS- 53 - HG LEU 66 11.00 Upper HB3 CYS- 53 - HG LEU 66 11.00 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 5.00 Upper HA PHE 70 - HD2 HIS 75 7.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HG12 ILE 61 - HB3 ASN 65 19.50 Upper HA1 GLY 47 - HD2 HIS 51 2.75 Upper QD PHE 60 - HB3 ASN 65 14.50 Upper QD PHE 60 - HB2 ASN 65 14.50 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 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 7.75 Upper HD3 ARG+ 78 - QD2 LEU 82 7.75 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 17.00 Upper QD1 ILE 61 - HD22 ASN 65 19.50 Upper HE1 HIS 75 - QD1 LEU 79 10.50 Upper HB2 CYS- 53 - QD1 LEU 66 11.00 Upper HB3 CYS- 53 - QD1 LEU 66 11.00 Upper HE1 HIS 75 - QD2 LEU 79 10.50 Upper QB ALA 55 - HE1 HIS 75 2.00 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 HA HIS 75 - HN LEU 79 10.50 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HN ARG+ 52 - QD TYR 59 15.75 Upper HN CYS- 53 - QE PHE 60 10.75 Upper HN CYS- 53 - HG LEU 66 11.00 Upper HN CYS- 53 - QD PHE 60 10.75 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD22 ASN 65 19.50 Upper QD1 ILE 61 - HD21 ASN 65 19.50 Upper QE PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB3 LEU 45 - QD TYR 59 17.00 Upper HB2 LEU 45 - QD TYR 59 17.00 Upper QD PHE 60 - HB3 LEU 66 14.25 Upper QD PHE 60 - HB2 LEU 66 14.25 Upper QD PHE 60 - HG LEU 66 14.25 Upper QD PHE 60 - HN ASN 65 14.50 Upper HA CYS- 53 - QE PHE 70 5.00 Upper HB3 CYS- 53 - QE PHE 70 5.00 Upper HG LEU 66 - QE PHE 70 13.75 Upper QE PHE 60 - HN LEU 66 14.25 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.25 Upper QD PHE 70 - HE1 HIS 75 7.50 Upper HG LEU 66 - QD PHE 70 13.75 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 15.75 Upper HD2 ARG+ 52 - QE TYR 59 15.75 Upper HG2 ARG+ 52 - QE TYR 59 15.75 Upper HG3 ARG+ 52 - QE TYR 59 15.75 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HA2 GLY 47 - HD2 HIS 51 2.75 Upper HG LEU 66 - HZ PHE 70 13.75 Upper QD1 LEU 45 - QD TYR 59 17.00 Upper QD1 LEU 45 - QE TYR 59 17.00 Upper QE TYR 87 - QB ALA 92 3.75 Upper HD2 HIS 75 - QD2 LEU 79 10.50 Upper HD2 HIS 75 - QD1 LEU 79 10.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper QD2 LEU 45 - QE TYR 59 17.00 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 2.50 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 CYS- 53 - NE2 HIS 69 2.50 Lower SG CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 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 17.00 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 17.00 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 17.00 Upper QQD LEU 45 - QE TYR 59 17.00 Upper QB PRO 46 - QB TYR 59 20.00 Upper QG PRO 46 - QB TYR 59 20.00 Upper HG2 PRO 46 - HB2 TYR 59 20.00 Upper HG2 PRO 46 - HB3 TYR 59 20.00 Upper QG PRO 46 - QD TYR 59 20.00 Upper QD PRO 46 - QB TYR 59 20.00 Upper HD2 PRO 46 - HB2 TYR 59 20.00 Upper HD2 PRO 46 - HB3 TYR 59 20.00 Upper QA GLY 47 - HD2 HIS 51 2.75 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 - QB LEU 66 9.00 Upper QB HIS 51 - HG LEU 66 9.00 Upper HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 11.00 Upper QB ARG+ 52 - QD TYR 59 15.75 Upper QB ARG+ 52 - QE TYR 59 15.75 Upper QG ARG+ 52 - QE TYR 59 15.75 Upper QD ARG+ 52 - QE TYR 59 15.75 Upper HN CYS- 53 - QQD LEU 66 11.00 Upper HA CYS- 53 - QQD LEU 66 11.00 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 11.00 Upper QB CYS- 53 - QQD LEU 66 11.00 Upper HB2 CYS- 53 - QD2 LEU 66 11.00 Upper HB3 CYS- 53 - QD2 LEU 66 11.00 Upper QB CYS- 53 - QD PHE 70 5.00 Upper QB CYS- 53 - QE PHE 70 5.00 Upper QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 6.00 Upper QB PHE 60 - HN LEU 66 14.25 Upper QB PHE 60 - QQD LEU 66 14.25 Upper QD PHE 60 - QB LEU 66 14.25 Upper QD PHE 60 - QQD LEU 66 14.25 Upper QE PHE 60 - QQD LEU 66 14.25 Upper HN ILE 61 - QB ASN 65 19.50 Upper QG2 ILE 61 - QD2 ASN 65 19.50 Upper QG1 ILE 61 - QB ASN 65 19.50 Upper HG12 ILE 61 - HB2 ASN 65 19.50 Upper HG13 ILE 61 - HB2 ASN 65 19.50 Upper QG1 ILE 61 - QD2 ASN 65 19.50 Upper QD1 ILE 61 - QD2 ASN 65 19.50 Upper QQD LEU 66 - QD PHE 70 13.75 Upper QQD LEU 66 - QE PHE 70 13.75 Upper QQD LEU 66 - HZ PHE 70 13.75 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 5.75 Upper QE LYS+ 73 - QG LYS+ 77 5.75 Upper HD2 HIS 75 - QQD LEU 79 10.50 Upper HE1 HIS 75 - QQD LEU 79 10.50 Upper QG ARG+ 78 - QQD LEU 82 7.75 Upper QD ARG+ 78 - QQD LEU 82 7.75 Upper HD2 ARG+ 78 - QD1 LEU 82 7.75 Upper HD3 ARG+ 78 - QD1 LEU 82 7.75 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, 828 upper limits, 828 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 255 231 217 134 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 7.65866. Structure annealed in 13 s, f = 4.02484. Structure annealed in 13 s, f = 1.13568. Structure annealed in 14 s, f = 1.80868. Structure annealed in 12 s, f = 1.98363. Structure annealed in 12 s, f = 2.56658. Structure annealed in 13 s, f = 2.17088. Structure annealed in 13 s, f = 6.24376. Structure annealed in 13 s, f = 1.32900. Structure annealed in 13 s, f = 4.22823. Structure annealed in 13 s, f = 8.15715. Structure annealed in 13 s, f = 2.52756. Structure annealed in 13 s, f = 2.08603. Structure annealed in 13 s, f = 2.45217. Structure annealed in 13 s, f = 6.41537. Structure annealed in 13 s, f = 1.65526. Structure annealed in 13 s, f = 1.58123. Structure annealed in 13 s, f = 5.78887. Structure annealed in 13 s, f = 4.13393. Structure annealed in 13 s, f = 1.71352. Structure annealed in 12 s, f = 1.95400. Structure annealed in 13 s, f = 1.43984. Structure annealed in 13 s, f = 21.4395. Structure annealed in 13 s, f = 3.22656. Structure annealed in 13 s, f = 1.68747. Structure annealed in 13 s, f = 3.81649. Structure annealed in 13 s, f = 2.25468. Structure annealed in 13 s, f = 4.23629. Structure annealed in 13 s, f = 2.06968. Structure annealed in 13 s, f = 1.27553. Structure annealed in 13 s, f = 1.68395. Structure annealed in 13 s, f = 3.58950. Structure annealed in 13 s, f = 1.25511. Structure annealed in 13 s, f = 1.56100. Structure annealed in 13 s, f = 6.78191. Structure annealed in 13 s, f = 2.21565. Structure annealed in 13 s, f = 1.58450. Structure annealed in 13 s, f = 1.51670. Structure annealed in 13 s, f = 1.98489. Structure annealed in 13 s, f = 7.65069. Structure annealed in 13 s, f = 7.26212. Structure annealed in 13 s, f = 3.62159. Structure annealed in 13 s, f = 1.99690. Structure annealed in 13 s, f = 2.81333. Structure annealed in 13 s, f = 1.23760. Structure annealed in 13 s, f = 2.40537. Structure annealed in 13 s, f = 3.09948. Structure annealed in 13 s, f = 2.68906. Structure annealed in 13 s, f = 1.75107. Structure annealed in 13 s, f = 1.27415. Structure annealed in 13 s, f = 1.75429. Structure annealed in 13 s, f = 3.24362. Structure annealed in 13 s, f = 4.05034. Structure annealed in 13 s, f = 1.24721. Structure annealed in 13 s, f = 7.99581. Structure annealed in 13 s, f = 7.88926. Structure annealed in 13 s, f = 1.64667. Structure annealed in 13 s, f = 1.10461. Structure annealed in 13 s, f = 2.15774. Structure annealed in 13 s, f = 1.74897. Structure annealed in 13 s, f = 7.06076. Structure annealed in 13 s, f = 2.09488. Structure annealed in 13 s, f = 2.12383. Structure annealed in 13 s, f = 2.30670. Structure annealed in 13 s, f = 3.44821. Structure annealed in 13 s, f = 7.69665. Structure annealed in 13 s, f = 6.64070. Structure annealed in 13 s, f = 3.76250. Structure annealed in 13 s, f = 1.37599. Structure annealed in 13 s, f = 2.17498. Structure annealed in 13 s, f = 1.95916. Structure annealed in 13 s, f = 4.49259. Structure annealed in 13 s, f = 2.51370. Structure annealed in 13 s, f = 3.51220. Structure annealed in 13 s, f = 1.41388. Structure annealed in 13 s, f = 1.91774. Structure annealed in 13 s, f = 7.42710. Structure annealed in 13 s, f = 2.80412. Structure annealed in 13 s, f = 3.61480. Structure annealed in 13 s, f = 1.35343. Structure annealed in 13 s, f = 3.46095. Structure annealed in 13 s, f = 1.63056. Structure annealed in 13 s, f = 2.42693. Structure annealed in 13 s, f = 1.48170. Structure annealed in 13 s, f = 1.27641. Structure annealed in 13 s, f = 2.19827. Structure annealed in 13 s, f = 1.55863. Structure annealed in 13 s, f = 1.74080. Structure annealed in 13 s, f = 1.87091. Structure annealed in 13 s, f = 1.57891. Structure annealed in 13 s, f = 2.26625. Structure annealed in 13 s, f = 7.88945. Structure annealed in 13 s, f = 1.70645. Structure annealed in 13 s, f = 3.29131. Structure annealed in 13 s, f = 5.02002. Structure annealed in 13 s, f = 1.39434. Structure annealed in 13 s, f = 1.78129. Structure annealed in 13 s, f = 2.38166. Structure annealed in 13 s, f = 4.48425. Structure annealed in 13 s, f = 3.61419. 100 structures finished in 67 s (0 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 1.10 1 2.7 0.20 0 0.3 0.09 0 1.1 0.12 0 4.4 0.78 2 1.14 1 2.8 0.21 0 0.3 0.09 0 0.8 0.13 0 4.5 1.54 3 1.24 3 3.0 0.28 0 0.3 0.09 0 1.1 0.11 0 4.6 1.55 4 1.25 2 3.2 0.24 0 0.3 0.09 0 1.3 0.12 0 7.5 3.03 5 1.26 1 3.6 0.22 0 0.3 0.09 0 1.1 0.12 0 4.4 0.58 6 1.27 1 3.8 0.20 0 0.3 0.09 0 1.0 0.11 0 4.6 0.86 7 1.28 1 3.3 0.24 0 0.3 0.09 0 1.6 0.14 0 6.5 1.21 8 1.28 2 3.2 0.36 0 0.3 0.09 0 1.0 0.15 0 2.0 0.57 9 1.33 1 3.4 0.21 0 0.4 0.09 0 1.7 0.13 0 6.6 2.37 10 1.35 1 3.8 0.24 0 0.3 0.09 0 1.9 0.13 0 3.1 0.83 11 1.38 4 3.6 0.29 0 0.3 0.09 0 0.9 0.13 0 3.1 1.22 12 1.39 2 4.1 0.26 0 0.3 0.09 0 1.5 0.12 0 9.3 1.75 13 1.41 2 3.9 0.21 0 0.3 0.09 0 1.8 0.13 0 9.2 1.53 14 1.44 3 3.8 0.46 0 0.3 0.09 0 1.2 0.13 0 2.6 0.63 15 1.48 3 4.0 0.28 0 0.3 0.09 0 1.8 0.11 0 7.0 1.21 16 1.52 1 4.3 0.20 0 0.3 0.09 1 2.2 0.22 0 6.4 0.99 17 1.56 3 4.4 0.37 0 0.3 0.09 0 1.5 0.12 0 5.7 2.60 18 1.56 4 4.2 0.26 0 0.3 0.09 0 1.9 0.15 MPI_Recv: process in local group is dead (rank 11, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 19, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 12, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 18, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 13, MPI_COMM_WORLD) 0 3.6 0.68 19 1.58 1 4.1 0.30 0 0.3 0.08 0 2.1 0.18 0 4.5 1.24 20 1.58 3 4.2 0.37 0 0.3 0.09 1 1.4 0.23 0 5.5 2.28 Ave 1.37 2 3.7 0.27 0 0.3 0.09 0 1.4 0.14 0 5.3 1.37 +/- 0.14 1 0.5 0.07 0 0.0 0.00 0 0.4 0.03 0 2.0 0.70 Min 1.10 1 2.7 0.20 0 0.3 0.08 0 0.8 0.11 0 2.0 0.57 Max 1.58 4 4.4 0.46 0 0.4 0.09 1 2.2 0.23 0 9.3 3.03 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 35 16 4 1 (SER 100) 2 35 18 3 0 3 34 18 3 1 (ARG+ 94) 4 33 19 3 1 (ALA 96) 5 30 21 4 1 (SER 100) 6 30 23 2 1 (MET 98) 7 36 18 1 1 (TYR 87) 8 36 14 3 3 (GLU- 91, ALA 92, ALA 96) 9 38 15 1 2 (ARG+ 94, TYR 101) 10 34 18 4 0 11 34 19 2 1 (ARG+ 94) 12 34 15 5 2 (SER 88, SER 100) 13 35 18 3 0 14 35 17 4 0 15 37 18 1 0 16 31 17 5 3 (VAL 84, ARG+ 94, TYR 101) 17 38 13 3 2 (ARG+ 52, GLU- 85) 18 31 17 6 2 (VAL 84, GLU- 85) 19 37 18 1 0 20 39 16 1 0 all 62% 31% 5% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 14, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 15, MPI_COMM_WORLD) Rank (10, MPI_COMM_WORLD): Call stack within LAM: Rank (10, MPI_COMM_WORLD): - MPI_Recv() Rank (10, MPI_COMM_WORLD): - MPI_Bcast() Rank (10, MPI_COMM_WORLD): - main() Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() Rank (13, MPI_COMM_WORLD): Call stack within LAM: Rank (13, MPI_COMM_WORLD): - MPI_Recv() Rank (13, MPI_COMM_WORLD): - MPI_Bcast() Rank (13, MPI_COMM_WORLD): - main() Rank (14, MPI_COMM_WORLD): Call stack within LAM: Rank (14, MPI_COMM_WORLD): - MPI_Recv() Rank (14, MPI_COMM_WORLD): - MPI_Bcast() Rank (14, MPI_COMM_WORLD): - main() Rank (11, MPI_COMM_WORLD): Call stack within LAM: Rank (11, MPI_COMM_WORLD): - MPI_Recv() Rank (11, MPI_COMM_WORLD): - MPI_Bcast() Rank (11, MPI_COMM_WORLD): - main() Rank (15, MPI_COMM_WORLD): Call stack within LAM: Rank (15, MPI_COMM_WORLD): - MPI_Recv() Rank (15, MPI_COMM_WORLD): - MPI_Bcast() Rank (15, MPI_COMM_WORLD): - main() Rank (18, MPI_COMM_WORLD): Call stack within LAM: Rank (18, MPI_COMM_WORLD): - MPI_Recv() Rank (18, MPI_COMM_WORLD): - MPI_Bcast() Rank (18, MPI_COMM_WORLD): - main() Rank (19, MPI_COMM_WORLD): Call stack within LAM: Rank (19, MPI_COMM_WORLD): - MPI_Recv() Rank (19, MPI_COMM_WORLD): - MPI_Bcast() Rank (19, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 04-Mar-2005 11:31:06