17-Mar-2005 10:57:03 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, 1891 peaks, 1253 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 HB3 GLU- 85 1.752 1.902 0.157 5 20 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 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 2615 1 0.030 HN THR 64 54 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, 582 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 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 17 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+ 80 554 1 0.032 HN VAL 84 576 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 65 900 1 0.150 HB3 GLU- 85 1559 1 -0.032 QD1 LEU 66 1573 1 -0.037 HA ASN 65 21 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. *** WARNING: Inconsistent heavy atom assignment for peak 173. *** WARNING: Inconsistent heavy atom assignment for peak 176. *** WARNING: Inconsistent heavy atom assignment for peak 179. *** WARNING: Inconsistent heavy atom assignment for peak 180. *** WARNING: Inconsistent heavy atom assignment for peak 181. *** WARNING: Inconsistent heavy atom assignment for peak 182. *** WARNING: Inconsistent heavy atom assignment for peak 286. *** WARNING: Inconsistent heavy atom assignment for peak 296. *** WARNING: Inconsistent heavy atom assignment for peak 297. *** WARNING: Inconsistent heavy atom assignment for peak 298. Peak list "c13noar.peaks" read, 238 peaks, 142 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 PRO 43 2.347 2.319 0.036 2 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 5 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 59 129 1 -0.036 HB2 PRO 43 190 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 11 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, 1247 peaks, 1247 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1247 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.779 2 HB3 PRO 43 2.027 2.026 0.288 8 HN ASP- 44 8.306 8.342 0.036 4 HB3 PRO 46 2.238 2.215 0.039 16 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HN THR 64 7.904 7.913 0.030 6 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 7 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.891 0.031 9 HB3 ARG+ 78 1.959 2.021 0.067 6 HG2 LYS+ 80 1.467 1.536 0.071 7 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.893 0.030 13 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 5 18 shifts with spread larger than tolerance. - bc019267: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 407 of 1247 peaks, 407 of 1247 assignments selected. Calibration function: 2.00E+06 * 1/d**6 352 upper limits added, 7 at lower, 0 at upper limit, average 3.30 A. Calibration class: side-chain 604 of 1247 peaks, 604 of 1247 assignments selected. 604 of 1247 peaks, 604 of 1247 assignments selected. Calibration function: 3.47E+05 * 1/d**4 467 upper limits added, 44 at lower, 44 at upper limit, average 4.20 A. Calibration class: methyl 236 of 1247 peaks, 236 of 1247 assignments selected. Calibration function: 1.16E+05 * 1/d**4 217 upper limits added, 5 at lower, 8 at upper limit, average 4.90 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1036 upper limits, 1036 assignments. - bc019267: distance delete 1036 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 582 peaks, 582 assignments. - bc019267: peaks set volume=abs(volume) Volume of 582 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 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 16 shifts with spread larger than tolerance. - bc019267: caliba bb=7.5E+06 dmax=5.5 Calibration class: backbone 418 of 582 peaks, 418 of 582 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 120 of 582 peaks, 120 of 582 assignments selected. 120 of 582 peaks, 120 of 582 assignments selected. Calibration function: 1.30E+06 * 1/d**4 111 upper limits added, 3 at lower, 40 at upper limit, average 5.22 A. Calibration class: methyl 44 of 582 peaks, 44 of 582 assignments selected. Calibration function: 4.34E+05 * 1/d**4 44 upper limits added, 0 at lower, 14 at upper limit, average 5.78 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 503 upper limits, 503 assignments. - bc019267: distance delete 503 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 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 16 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 5.43 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, 1036 upper limits, 1036 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 503 upper limits, 503 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, 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 Too restrictive distance constraints: limit dmin dmax Upper HA ASP- 36 - HG2 PRO 37 4.14 4.24 6.05 Number of modified constraints: 869 - 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 HA SER 63 - HN LYS+ 67 4.00 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA2 GLY 47 - HA ILE 61 6.00 Upper HA1 GLY 47 - HA ILE 61 6.00 Upper HA PHE 70 - HB3 HIS 75 6.50 Upper HG13 ILE 61 - HB3 ASN 65 23.00 Upper HG13 ILE 61 - HD22 ASN 65 23.00 Upper HG12 ILE 61 - HD21 ASN 65 23.00 Upper HG13 ILE 61 - HD21 ASN 65 23.00 Upper HG3 PRO 46 - HB2 TYR 59 19.00 Upper HB2 PRO 46 - HB3 TYR 59 19.00 Upper HG3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB3 TYR 59 19.00 Upper HB3 PRO 46 - HB2 TYR 59 19.00 Upper HB3 ARG+ 52 - QD TYR 59 18.25 Upper HB2 ARG+ 52 - QE TYR 59 18.25 Upper HD3 ARG+ 52 - QE TYR 59 18.25 Upper HB3 HIS 51 - HG LEU 66 8.50 Upper HA HIS 51 - HG LEU 66 8.50 Upper HG LEU 66 - QE PHE 70 14.25 Upper HG2 ARG+ 52 - QE TYR 59 18.25 Upper HG3 ARG+ 52 - QE TYR 59 18.25 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 HB2 HIS 51 - HB2 LEU 66 8.50 Upper HB3 HIS 51 - HB2 LEU 66 8.50 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 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 HB2 CYS- 53 - HG LEU 66 10.50 Upper HB3 CYS- 53 - HG LEU 66 10.50 Upper HB2 CYS- 53 - HD2 HIS 69 4.50 Upper HB2 CYS- 53 - QE PHE 60 11.75 Upper HB2 CYS- 53 - HN ARG+ 58 7.50 Upper HB3 CYS- 53 - HD2 HIS 69 4.50 Upper HB3 CYS- 53 - HN ARG+ 58 7.50 Upper HB2 CYS- 53 - QE PHE 70 5.50 Upper HB2 HIS 51 - HG LEU 66 8.50 Upper HG12 ILE 61 - HB3 ASN 65 23.00 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 Upper HA1 GLY 47 - HD2 HIS 51 2.75 Upper HB3 HIS 51 - HB3 LEU 66 8.50 Upper HB2 HIS 51 - HB3 LEU 66 8.50 Upper HA PHE 70 - HB2 HIS 75 6.50 Upper QG2 ILE 61 - HD22 ASN 65 23.00 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - QE TYR 59 16.50 Upper QD2 LEU 45 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HB2 CYS- 53 - QD1 LEU 66 10.50 Upper HB3 CYS- 53 - QD1 LEU 66 10.50 Upper HE1 HIS 75 - QD2 LEU 79 9.50 Upper QB ALA 55 - HE1 HIS 75 1.00 Upper HD2 HIS 75 - QD1 LEU 79 9.50 Upper HB2 PRO 46 - QG2 ILE 61 5.50 Upper HB3 PRO 46 - QG2 ILE 61 5.50 Upper HA PRO 46 - QG2 ILE 61 5.50 Upper HA1 GLY 47 - QG2 ILE 61 6.00 Upper HA2 GLY 47 - QG2 ILE 61 6.00 Upper HA ARG+ 52 - HN PHE 60 13.00 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HN ARG+ 52 - HA TYR 59 18.25 Upper HN CYS- 53 - HN ARG+ 58 7.50 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HN ARG+ 52 - HG LEU 66 10.00 Upper HN ARG+ 52 - QD TYR 59 18.25 Upper HN CYS- 53 - QE PHE 60 11.75 Upper HN CYS- 53 - HG LEU 66 10.50 Upper HN CYS- 53 - QD PHE 60 11.75 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG12 ILE 61 - HD22 ASN 65 23.00 Upper HN ARG+ 52 - QE TYR 59 18.25 Upper QG2 ILE 61 - HD21 ASN 65 23.00 Upper QD1 ILE 61 - HD21 ASN 65 23.00 Upper QD1 ILE 61 - HD22 ASN 65 23.00 Upper QE PHE 70 - HE1 HIS 75 6.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB2 ARG+ 52 - QD TYR 59 18.25 Upper HB3 LEU 45 - QD TYR 59 16.50 Upper HB2 LEU 45 - QD TYR 59 16.50 Upper QD PHE 60 - HB3 ASN 65 16.00 Upper QD PHE 60 - HB2 ASN 65 16.00 Upper QD PHE 60 - HB3 LEU 66 15.00 Upper QD PHE 60 - HB2 LEU 66 15.00 Upper QD PHE 60 - HG LEU 66 15.00 Upper QD PHE 60 - HN ASN 65 16.00 Upper HA CYS- 53 - QE PHE 70 5.50 Upper HB3 CYS- 53 - QE PHE 70 5.50 Upper QE PHE 60 - HN LEU 66 15.00 Upper HB3 CYS- 53 - QE PHE 60 11.75 Upper QE PHE 60 - HG LEU 66 15.00 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper HG LEU 66 - QD PHE 70 14.25 Upper HB2 CYS- 53 - HZ PHE 60 11.75 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HD2 ARG+ 52 - QE TYR 59 18.25 Upper HB3 ARG+ 52 - QE TYR 59 18.25 Upper HB3 CYS- 53 - HZ PHE 60 11.75 Upper HA PHE 70 - HD2 HIS 75 6.50 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper HA2 GLY 47 - HD2 HIS 51 2.75 Upper HG LEU 66 - HZ PHE 70 14.25 Upper HA ARG+ 52 - QD PHE 60 13.00 Upper HE1 HIS 75 - QD1 LEU 79 9.50 Upper QD1 LEU 45 - QD TYR 59 16.50 Upper QD1 LEU 45 - QE TYR 59 16.50 Upper QE TYR 87 - QB ALA 92 3.75 Upper HD2 HIS 75 - QD2 LEU 79 9.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper ZN CYSZ 56 - NE2 HIS 69 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 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 Upper HN ASP- 42 - QA GLY 48 2.00 Upper HA LEU 45 - QB TYR 59 16.50 Upper QB LEU 45 - HN GLY 49 13.75 Upper QB LEU 45 - QA GLY 49 13.75 Upper HB2 LEU 45 - HA2 GLY 49 13.75 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper QB LEU 45 - QD TYR 59 16.50 Upper QQD LEU 45 - HN GLY 49 13.75 Upper QQD LEU 45 - QA GLY 49 13.75 Upper QD1 LEU 45 - HA1 GLY 49 13.75 Upper QD1 LEU 45 - HA2 GLY 49 13.75 Upper QQD LEU 45 - QD TYR 59 16.50 Upper QQD LEU 45 - QE TYR 59 16.50 Upper QB PRO 46 - QB TYR 59 19.00 Upper QB PRO 46 - QG2 ILE 61 5.50 Upper QG PRO 46 - QB TYR 59 19.00 Upper HG2 PRO 46 - HB2 TYR 59 19.00 Upper HG2 PRO 46 - HB3 TYR 59 19.00 Upper QD PRO 46 - QB TYR 59 19.00 Upper HD2 PRO 46 - HB2 TYR 59 19.00 Upper HD2 PRO 46 - HB3 TYR 59 19.00 Upper QA GLY 47 - HD2 HIS 51 2.75 Upper QA GLY 47 - QG2 ILE 61 6.00 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 4.75 Upper QB HIS 51 - QB LEU 66 8.50 Upper QB HIS 51 - HG LEU 66 8.50 Upper HE1 HIS 51 - QB SER 63 2.50 Upper QB ARG+ 52 - QD TYR 59 18.25 Upper QB ARG+ 52 - QE TYR 59 18.25 Upper QG ARG+ 52 - QE TYR 59 18.25 Upper QD ARG+ 52 - QE TYR 59 18.25 Upper HN CYS- 53 - QQD LEU 66 10.50 Upper HA CYS- 53 - QQD LEU 66 10.50 Upper QB CYS- 53 - HN ALA 57 8.50 Upper QB CYS- 53 - HN ARG+ 58 7.50 Upper QB CYS- 53 - QE PHE 60 11.75 Upper QB CYS- 53 - HZ PHE 60 11.75 Upper QB CYS- 53 - HG LEU 66 10.50 Upper QB CYS- 53 - QQD LEU 66 10.50 Upper HB2 CYS- 53 - QD2 LEU 66 10.50 Upper HB3 CYS- 53 - QD2 LEU 66 10.50 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 15.00 Upper QB PHE 60 - QQD LEU 66 15.00 Upper QD PHE 60 - QB LEU 66 15.00 Upper QD PHE 60 - QQD LEU 66 15.00 Upper QE PHE 60 - QQD LEU 66 15.00 Upper QE PHE 60 - QB HIS 69 3.00 Upper HN ILE 61 - QB ASN 65 23.00 Upper QG2 ILE 61 - QB ASN 65 23.00 Upper QG2 ILE 61 - QD2 ASN 65 23.00 Upper QG1 ILE 61 - QB ASN 65 23.00 Upper HG12 ILE 61 - HB2 ASN 65 23.00 Upper HG13 ILE 61 - HB2 ASN 65 23.00 Upper QG1 ILE 61 - QD2 ASN 65 23.00 Upper QD1 ILE 61 - QD2 ASN 65 23.00 Upper QQD LEU 66 - QD PHE 70 14.25 Upper QQD LEU 66 - QE PHE 70 14.25 Upper QQD LEU 66 - HZ PHE 70 14.25 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, 865 upper limits, 865 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 269 244 218 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 2.80545. Structure annealed in 13 s, f = 4.22725. Structure annealed in 13 s, f = 0.899569. Structure annealed in 13 s, f = 13.1112. Structure annealed in 13 s, f = 2.76946. Structure annealed in 13 s, f = 1.36888. Structure annealed in 13 s, f = 1.62542. Structure annealed in 13 s, f = 53.2645. Structure annealed in 13 s, f = 1.97503. Structure annealed in 13 s, f = 1.73734. Structure annealed in 13 s, f = 1.21602. Structure annealed in 13 s, f = 0.894430. Structure annealed in 13 s, f = 1.21914. Structure annealed in 13 s, f = 0.764786. Structure annealed in 13 s, f = 1.40017. Structure annealed in 13 s, f = 4.50300. Structure annealed in 13 s, f = 1.78571. Structure annealed in 13 s, f = 0.876649. Structure annealed in 13 s, f = 1.21426. Structure annealed in 13 s, f = 3.63242. Structure annealed in 13 s, f = 6.57188. Structure annealed in 13 s, f = 3.79978. Structure annealed in 13 s, f = 40.8923. Structure annealed in 13 s, f = 1.30189. Structure annealed in 13 s, f = 2.75030. Structure annealed in 13 s, f = 0.979268. Structure annealed in 13 s, f = 0.866163. Structure annealed in 14 s, f = 1.25552. Structure annealed in 13 s, f = 5.07326. Structure annealed in 13 s, f = 2.10841. Structure annealed in 13 s, f = 2.50520. Structure annealed in 13 s, f = 1.41604. Structure annealed in 13 s, f = 1.24258. Structure annealed in 13 s, f = 1.05086. Structure annealed in 13 s, f = 1.74794. Structure annealed in 13 s, f = 1.28245. Structure annealed in 13 s, f = 16.3673. Structure annealed in 13 s, f = 1.02428. Structure annealed in 13 s, f = 2.15033. Structure annealed in 14 s, f = 0.983905. Structure annealed in 13 s, f = 1.02308. Structure annealed in 13 s, f = 0.905613. Structure annealed in 13 s, f = 29.9679. Structure annealed in 13 s, f = 2.52135. Structure annealed in 13 s, f = 1.78964. Structure annealed in 13 s, f = 10.3532. Structure annealed in 13 s, f = 15.9410. Structure annealed in 13 s, f = 1.50374. Structure annealed in 13 s, f = 1.09786. Structure annealed in 13 s, f = 1.56845. Structure annealed in 13 s, f = 1.21050. Structure annealed in 13 s, f = 1.95818. Structure annealed in 13 s, f = 1.54956. Structure annealed in 13 s, f = 1.88336. Structure annealed in 13 s, f = 1.57372. Structure annealed in 13 s, f = 1.92580. Structure annealed in 13 s, f = 1.74978. Structure annealed in 13 s, f = 1.44403. Structure annealed in 13 s, f = 2.30958. Structure annealed in 13 s, f = 1.57738. Structure annealed in 13 s, f = 1.53892. Structure annealed in 13 s, f = 0.978861. Structure annealed in 13 s, f = 2.03042. Structure annealed in 13 s, f = 1.56896. Structure annealed in 13 s, f = 1.08671. Structure annealed in 13 s, f = 2.36390. Structure annealed in 13 s, f = 1.11760. Structure annealed in 13 s, f = 3.05739. Structure annealed in 13 s, f = 1.04910. Structure annealed in 13 s, f = 2.53180. Structure annealed in 13 s, f = 1.55852. Structure annealed in 13 s, f = 2.22397. Structure annealed in 13 s, f = 2.17779. Structure annealed in 13 s, f = 1.72823. Structure annealed in 13 s, f = 17.2700. Structure annealed in 13 s, f = 1.77086. Structure annealed in 13 s, f = 0.811764. Structure annealed in 13 s, f = 1.89384. Structure annealed in 13 s, f = 2.70100. Structure annealed in 13 s, f = 0.950946. Structure annealed in 13 s, f = 0.712351. Structure annealed in 13 s, f = 1.68914. Structure annealed in 13 s, f = 1.92887. Structure annealed in 13 s, f = 4.91481. Structure annealed in 13 s, f = 0.825921. Structure annealed in 13 s, f = 2.88982. Structure annealed in 13 s, f = 0.953508. Structure annealed in 13 s, f = 3.35965. Structure annealed in 13 s, f = 1.14913. Structure annealed in 13 s, f = 1.42845. Structure annealed in 13 s, f = 2.86236. Structure annealed in 13 s, f = 1.78086. Structure annealed in 13 s, f = 1.45237. Structure annealed in 13 s, f = 1.76159. Structure annealed in 13 s, f = 1.27477. Structure annealed in 13 s, f = 2.50708. Structure annealed in 13 s, f = 1.45107. Structure annealed in 13 s, f = 0.887663. Structure annealed in 13 s, f = 1.03362. Structure annealed in 13 s, f = 1.24328. 100 structures finished in 134 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 0.71 2 5.1 0.25 0 0.0 0.01 0 1.5 0.09 0 9.1 2.06 2 0.76 3 5.2 0.21 0 0.0 0.00 0 1.7 0.10 0 8.2 1.98 3 0.81 2 5.6 0.21 0 0.0 0.00 0 1.6 0.10 0 7.5 1.76 4 0.83 3 5.4 0.25 0 0.0 0.00 0 1.4 0.10 0 4.8 1.99 5 0.87 5 5.7 0.24 0 0.0 0.00 0 1.8 0.11 0 4.9 2.08 6 0.88 3 5.8 0.25 0 0.0 0.00 0 1.9 0.09 0 9.0 2.10 7 0.89 2 5.5 0.24 0 0.0 0.00 1 1.7 0.20 0 6.7 1.93 8 0.89 2 5.5 0.38 0 0.0 0.00 0 1.9 0.11 0 8.7 1.92 9 0.90 4 5.8 0.30 0 0.0 0.00 0 1.9 0.11 0 11.9 1.90 10 0.91 4 6.0 0.25 0 0.0 0.00 0 1.6 0.11 0 7.1 1.85 11 0.95 3 5.7 0.24 0 0.0 0.00 0 2.4 0.17 0 9.8 2.19 12 0.95 4 6.0 0.27 0 0.0 0.00 0 2.1 0.11 0 9.9 1.77 13 0.98 4 6.0 0.35 0 0.0 0.00 0 1.8 0.09 0 8.6 1.97 14 0.98 3 5.9 0.31 0 0.0 0.00 0 2.0 0.15 0 6.2 1.79 15 0.98 3 6.4 0.31 0 0.0 0.00 0 1.9 0.13 0 10.3 2.09 16 1.02 7 6.4 0.26 0 0.0 0.00 0 1.8 0.13 0 9.2 2.45 17 1.02 2 6.1 0.30 0 0.0 0.00 0 2.0 0.10 0 7.0 1.98 18 1.03 4 6.3 0.29 0 0.0 0.00 0 1.6 0.10 0 7.3 2.02 19 1.05 4 6.1 0.24 0 0.0 0.00 0 2.3 0.15 0 7.1 1.71 20 1.05 4 5.7 0.27 0 0.0 0.00 0 2.4 0.17 0 8.9 2.30 Ave 0.92 3 5.8 0.27 0 0.0 0.00 0 1.9 0.12 0 8.1 1.99 +/- 9.38E-02 1 0.4 0.04 0 0.0 0.00 0 0.3 0.03 0 1.7 0.18 Min 0.71 2 5.1 0.21 0 0.0 0.00 0 1.4 0.09 0 4.8 1.71 Max 1.05 7 6.4 0.38 0 0.0 0.01 1 2.4 0.20 0 11.9 2.45 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 37 14 4 1 (ARG+ 52) 2 36 18 0 2 (GLU- 40, ARG+ 52) 3 37 12 4 3 (ARG+ 52, GLU- 85, ARG+ 94) 4 35 17 3 1 (ARG+ 52) 5 38 15 1 2 (ARG+ 52, GLU- 85) 6 38 15 2 1 (ARG+ 52) 7 36 12 6 2 (ARG+ 52, SER 100) 8 35 18 3 0 9 33 20 2 1 (GLU- 40) 10 36 16 3 1 (ARG+ 52) 11 34 15 6 1 (ARG+ 52) 12 35 14 4 3 (ARG+ 52, SER 88, MET 98) 13 34 17 4 1 (ARG+ 52) 14 36 15 3 2 (ARG+ 52, ARG+ 94) 15 35 17 2 2 (GLU- 40, GLU- 85) 16 35 17 3 1 (ARG+ 52) 17 34 15 4 3 (ARG+ 52, SER 83, MET 98) 18 40 13 2 1 (ARG+ 52) 19 33 17 5 1 (GLU- 40) 20 37 15 4 0 all 64% 28% 6% 3% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, 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() MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD) LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Mar-2005 10:59:54