04-Mar-2005 09:51:12 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, 1012 peaks, 578 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, 578 peaks, 578 assignments. - bc019267: peaks set volume=abs(volume) Volume of 578 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 418 of 578 peaks, 418 of 578 assignments selected. Calibration function: 7.50E+06 * 1/d**6 348 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 115 of 578 peaks, 115 of 578 assignments selected. 115 of 578 peaks, 115 of 578 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 578 peaks, 45 of 578 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, 499 upper limits, 499 assignments. - bc019267: distance delete 499 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, 499 upper limits, 499 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: 835 - bc019267: distance check Distance constraint Score Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA PHE 70 - HB3 HIS 75 7.50 Upper HG12 ILE 61 - HD22 ASN 65 19.50 Upper HG13 ILE 61 - HB3 ASN 65 19.50 Upper HG13 ILE 61 - HD22 ASN 65 19.50 Upper HG12 ILE 61 - HD21 ASN 65 19.50 Upper HG3 PRO 46 - HB2 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 HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HD3 ARG+ 52 - QE TYR 59 15.75 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 13.75 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper HG3 ARG+ 52 - QE TYR 59 15.75 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 15.75 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 HB2 CYS- 53 - QE PHE 70 5.00 Upper HG12 ILE 61 - HB3 ASN 65 19.50 Upper HB2 PRO 46 - HB3 TYR 59 20.00 Upper HB2 PRO 46 - HB2 TYR 59 20.00 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 HA PHE 70 - HB2 HIS 75 7.50 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 HB3 PHE 41 - QD1 LEU 50 6.00 Upper QD1 ILE 61 - HD21 ASN 65 19.50 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 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 HB3 LEU 45 - HN GLY 49 13.75 Upper HA HIS 75 - HN LEU 79 10.50 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HN ARG+ 52 - QD TYR 59 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 - HD21 ASN 65 19.50 Upper QD1 ILE 61 - HD22 ASN 65 19.50 Upper QD PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 15.75 Upper HB3 ARG+ 52 - QD TYR 59 15.75 Upper HB3 LEU 45 - QD TYR 59 17.00 Upper HB2 LEU 45 - QD TYR 59 17.00 Upper QD PHE 60 - HB3 ASN 65 14.50 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 QE PHE 70 - HE1 HIS 75 7.50 Upper HB3 CYS- 53 - QE PHE 70 5.00 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 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 HB2 ARG+ 52 - QE TYR 59 15.75 Upper HB3 ARG+ 52 - QE TYR 59 15.75 Upper HG2 ARG+ 52 - QE TYR 59 15.75 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HA PHE 70 - HD2 HIS 75 7.50 Upper HA2 GLY 47 - HD2 HIS 51 2.75 Upper HA1 GLY 47 - HD2 HIS 51 2.75 Upper HG LEU 66 - HZ PHE 70 13.75 Upper QB ALA 55 - HE1 HIS 75 2.00 Upper HE1 HIS 75 - QD1 LEU 79 10.50 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, 826 upper limits, 826 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 255 229 217 134 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.41186. Structure annealed in 13 s, f = 1.80661. Structure annealed in 13 s, f = 2.41455. Structure annealed in 13 s, f = 1.65091. Structure annealed in 13 s, f = 5.02964. Structure annealed in 13 s, f = 16.0707. Structure annealed in 13 s, f = 2.21435. Structure annealed in 13 s, f = 1.23580. Structure annealed in 13 s, f = 2.46278. Structure annealed in 13 s, f = 4.65393. Structure annealed in 13 s, f = 1.66728. Structure annealed in 13 s, f = 2.28368. Structure annealed in 12 s, f = 3.91343. Structure annealed in 13 s, f = 3.54415. Structure annealed in 13 s, f = 2.03072. Structure annealed in 13 s, f = 2.41866. Structure annealed in 13 s, f = 1.73244. Structure annealed in 13 s, f = 1.65280. Structure annealed in 13 s, f = 1.35303. Structure annealed in 13 s, f = 2.28495. Structure annealed in 13 s, f = 1.36591. Structure annealed in 13 s, f = 1.42425. Structure annealed in 13 s, f = 2.18740. Structure annealed in 12 s, f = 2.04373. Structure annealed in 13 s, f = 5.93147. Structure annealed in 13 s, f = 2.37560. Structure annealed in 13 s, f = 2.72139. Structure annealed in 13 s, f = 1.33143. Structure annealed in 13 s, f = 2.66075. Structure annealed in 13 s, f = 1.26519. Structure annealed in 13 s, f = 3.74294. Structure annealed in 13 s, f = 2.23572. Structure annealed in 13 s, f = 2.14862. Structure annealed in 12 s, f = 4.16125. Structure annealed in 13 s, f = 15.0609. Structure annealed in 13 s, f = 1.86317. Structure annealed in 13 s, f = 2.12247. Structure annealed in 13 s, f = 2.53193. Structure annealed in 13 s, f = 4.01050. Structure annealed in 12 s, f = 1.07797. Structure annealed in 12 s, f = 1.20916. Structure annealed in 13 s, f = 1.62027. Structure annealed in 13 s, f = 1.45182. Structure annealed in 13 s, f = 21.3643. Structure annealed in 13 s, f = 1.59877. Structure annealed in 13 s, f = 2.05764. Structure annealed in 13 s, f = 2.10691. Structure annealed in 13 s, f = 1.91057. Structure annealed in 13 s, f = 10.9788. Structure annealed in 13 s, f = 1.78345. Structure annealed in 12 s, f = 3.59319. Structure annealed in 12 s, f = 1.93146. Structure annealed in 12 s, f = 1.65834. Structure annealed in 13 s, f = 7.46272. Structure annealed in 13 s, f = 2.11995. Structure annealed in 13 s, f = 3.72897. Structure annealed in 13 s, f = 1.22596. Structure annealed in 13 s, f = 2.52468. Structure annealed in 13 s, f = 1.75312. Structure annealed in 13 s, f = 4.49189. Structure annealed in 13 s, f = 3.78976. Structure annealed in 13 s, f = 8.74081. Structure annealed in 13 s, f = 3.36250. Structure annealed in 13 s, f = 1.39137. Structure annealed in 13 s, f = 4.06075. Structure annealed in 13 s, f = 4.06951. Structure annealed in 13 s, f = 1.40489. Structure annealed in 13 s, f = 1.72749. Structure annealed in 13 s, f = 8.44261. Structure annealed in 13 s, f = 1.93004. Structure annealed in 12 s, f = 5.27503. Structure annealed in 13 s, f = 2.24036. Structure annealed in 13 s, f = 1.32984. Structure annealed in 13 s, f = 1.65292. Structure annealed in 13 s, f = 1.36574. Structure annealed in 13 s, f = 2.17807. Structure annealed in 13 s, f = 12.6763. Structure annealed in 12 s, f = 3.82048. Structure annealed in 13 s, f = 1.34730. Structure annealed in 13 s, f = 2.19723. Structure annealed in 13 s, f = 1.94808. Structure annealed in 13 s, f = 1.84666. Structure annealed in 13 s, f = 1.64403. Structure annealed in 13 s, f = 2.38079. Structure annealed in 13 s, f = 7.79530. Structure annealed in 13 s, f = 3.85912. Structure annealed in 13 s, f = 1.94320. Structure annealed in 13 s, f = 4.17960. Structure annealed in 13 s, f = 2.28869. Structure annealed in 13 s, f = 1.47881. Structure annealed in 12 s, f = 5.28222. Structure annealed in 13 s, f = 1.45632. Structure annealed in 13 s, f = 2.79299. Structure annealed in 13 s, f = 1.16523. Structure annealed in 13 s, f = 3.49227. Structure annealed in 13 s, f = 2.03407. Structure annealed in 12 s, f = 1.60921. Structure annealed in 13 s, f = 2.30463. Structure annealed in 13 s, f = 1.38016. Structure annealed in 13 s, f = 1.38685. 100 structures finished in 130 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 1.08 1 2.5 0.22 0 0.3 0.09 0 0.9 0.14 0 2.3 0.70 2 1.17 2 3.0 0.21 0 0.3 0.09 0 1.0 0.14 0 4.1 1.43 3 1.21 2 3.2 0.24 0 0.3 0.09 0 1.0 0.13 0 3.2 0.79 4 1.23 0 3.4 0.20 0 0.3 0.09 0 1.4 0.12 0 7.6 1.53 5 1.24 1 3.1 0.21 0 0.3 0.09 0 1.2 0.13 0 8.4 1.94 6 1.27 1 3.2 0.25 0 0.3 0.09 0 1.5 0.12 0 5.8 0.99 7 1.33 3 3.6 0.30 0 0.3 0.09 0 1.2 0.12 0 2.5 0.68 8 1.33 3 3.5 0.28 0 0.3 0.09 0 1.1 0.12 0 5.2 1.68 9 1.35 3 3.7 0.35 0 0.3 0.09 0 0.9 0.12 0 3.8 0.89 10 1.35 4 3.5 0.28 0 0.3 0.09 0 1.1 0.11 0 5.4 2.19 11 1.37 0 4.1 0.19 0 0.3 0.09 0 1.6 0.10 0 5.8 1.74 12 1.37 1 4.0 0.26 0 0.3 0.09 0 1.3 0.11 0 7.8 1.91 13 1.38 2 3.7 0.27 0 0.3 0.09 0 1.7 0.11 0 9.4 2.31 14 1.39 1 3.8 0.23 0 0.3 0.09 0 1.6 0.14 0 4.7 0.81 15 1.39 5 3.6 0.22 0 0.3 0.09 0 1.3 0.13 0 6.0 2.60 16 1.40 2 3.8 0.25 0 0.3 0.09 0 1.6 0.13 0 6.4 1.75 17 1.41 3 4.3 0.24 0 0.3 0.09 0 1.3 0.13 0 5.5 1.11 18 1.42 4 3.9 0.27 0 0.3 0.09 0 1.5 0.10 0 5.9 1.65 19 1.45 2 3.8 0.22 0 0.3 0.09 0 1.9 0.14 0 7.1 1.67 20 1.46 2 4.3 0.24 0 0.3 0.09 0 1.8 0.10 0 8.9 2.46 Ave 1.33 2 3.6 0.25 0 0.3 0.09 0 1.3 0.12 0 5.8 1.54 +/- 9.85E-02 1 0.4 0.04 0 0.0 0.00 0 0.3 0.01 0 2.0 0.59 Min 1.08 0 2.5 0.19 0 0.3 0.09 0 0.9 0.10 0 2.3 0.68 Max 1.46 5 4.3 0.35 0 0.3 0.09 0 1.9 0.14 0 9.4 2.60 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 39 14 2 1 (ARG+ 94) 2 36 18 2 0 3 38 17 0 1 (SER 88) 4 35 17 2 2 (SER 83, ARG+ 94) 5 36 14 5 1 (SER 83) 6 32 19 3 2 (GLU- 40, TYR 87) 7 34 18 4 0 8 38 15 3 0 9 36 18 2 0 10 33 21 1 1 (SER 100) 11 34 16 4 2 (ARG+ 52, ARG+ 94) 12 36 17 1 2 (SER 83, ARG+ 94) 13 33 16 4 3 (GLU- 40, ARG+ 52, ARG+ 94) 14 37 17 2 0 15 37 13 5 1 (GLU- 85) 16 38 15 3 0 17 34 19 3 0 18 34 16 6 0 19 33 17 5 1 (VAL 84) 20 34 15 4 3 (ARG+ 52, ARG+ 94, SER 100) all 63% 30% 5% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 10, 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 8, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() Rank (8, MPI_COMM_WORLD): Call stack within LAM: Rank (8, MPI_COMM_WORLD): - MPI_Recv() Rank (8, MPI_COMM_WORLD): - MPI_Bcast() Rank (8, MPI_COMM_WORLD): - main() 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 (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 04-Mar-2005 09:54:01