17-Mar-2005 15:22:39 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 2591. Peak list "c13no.peaks" read, 1894 peaks, 1252 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, 576 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HA ASN 65 4.348 4.311 0.037 4 QD1 LEU 66 0.275 0.269 0.032 5 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 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, 1248 peaks, 1248 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1248 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 409 of 1248 peaks, 409 of 1248 assignments selected. Calibration function: 2.00E+06 * 1/d**6 354 upper limits added, 7 at lower, 0 at upper limit, average 3.31 A. Calibration class: side-chain 601 of 1248 peaks, 601 of 1248 assignments selected. 601 of 1248 peaks, 601 of 1248 assignments selected. Calibration function: 3.47E+05 * 1/d**4 464 upper limits added, 44 at lower, 41 at upper limit, average 4.18 A. Calibration class: methyl 238 of 1248 peaks, 238 of 1248 assignments selected. Calibration function: 1.16E+05 * 1/d**4 218 upper limits added, 5 at lower, 8 at upper limit, average 4.91 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, 576 peaks, 576 assignments. - bc019267: peaks set volume=abs(volume) Volume of 576 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HA ASN 65 4.348 4.311 0.037 4 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 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 416 of 576 peaks, 416 of 576 assignments selected. Calibration function: 7.50E+06 * 1/d**6 346 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 116 of 576 peaks, 116 of 576 assignments selected. 116 of 576 peaks, 116 of 576 assignments selected. Calibration function: 1.30E+06 * 1/d**4 107 upper limits added, 3 at lower, 39 at upper limit, average 5.19 A. Calibration class: methyl 44 of 576 peaks, 44 of 576 assignments selected. Calibration function: 4.34E+05 * 1/d**4 44 upper limits added, 0 at lower, 14 at upper limit, average 5.78 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 497 upper limits, 497 assignments. - bc019267: distance delete 497 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HA ASN 65 4.348 4.311 0.037 4 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 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, 497 upper limits, 497 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: 864 - 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 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 HD3 PRO 46 - HB2 TYR 59 19.00 Upper HB3 ARG+ 52 - QD TYR 59 17.25 Upper HA HIS 51 - HG LEU 66 8.50 Upper HN ARG+ 52 - HG LEU 66 9.50 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 Upper HB2 HIS 51 - HB2 LEU 66 8.50 Upper HB2 HIS 51 - HG LEU 66 8.50 Upper HB3 HIS 51 - HG LEU 66 8.50 Upper HB3 HIS 51 - HB2 LEU 66 8.50 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HB2 CYS- 53 - HG LEU 66 9.50 Upper HB3 CYS- 53 - HG LEU 66 9.50 Upper HB2 CYS- 53 - HD2 HIS 69 4.50 Upper HB2 CYS- 53 - QE PHE 60 11.50 Upper HB2 CYS- 53 - HN ARG+ 58 7.75 Upper HB3 CYS- 53 - HD2 HIS 69 4.50 Upper HB2 CYS- 53 - QE PHE 70 5.50 Upper HB3 CYS- 53 - QE PHE 70 5.50 Upper HG12 ILE 61 - HB3 ASN 65 23.00 Upper HB2 PRO 46 - HB2 TYR 59 19.00 Upper HD3 PRO 46 - HB3 TYR 59 19.00 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 - QD1 LEU 50 6.00 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 - QD TYR 59 16.50 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD1 ILE 61 - HD22 ASN 65 23.00 Upper QD1 ILE 61 - HD21 ASN 65 23.00 Upper HB2 CYS- 53 - QD1 LEU 66 9.50 Upper HB3 CYS- 53 - QD1 LEU 66 9.50 Upper HE1 HIS 75 - QD2 LEU 79 9.50 Upper QB ALA 55 - HE1 HIS 75 1.00 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 12.50 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HN CYS- 53 - HN ARG+ 58 7.75 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.75 Upper HN ARG+ 52 - QD TYR 59 17.25 Upper HN CYS- 53 - QE PHE 60 11.50 Upper HN CYS- 53 - QD PHE 60 11.50 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD21 ASN 65 23.00 Upper HG12 ILE 61 - HD22 ASN 65 23.00 Upper HN ARG+ 52 - QE TYR 59 17.25 Upper QG2 ILE 61 - HD21 ASN 65 23.00 Upper QE PHE 70 - HE1 HIS 75 6.50 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB2 ARG+ 52 - QD TYR 59 17.25 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 HG LEU 66 - QE PHE 70 14.25 Upper QE PHE 60 - HN LEU 66 15.00 Upper HB3 CYS- 53 - QE PHE 60 11.50 Upper QE PHE 60 - HG LEU 66 15.00 Upper HG LEU 66 - QD PHE 70 14.25 Upper HB2 CYS- 53 - HZ PHE 60 11.50 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 17.25 Upper HD2 ARG+ 52 - QE TYR 59 17.25 Upper HB2 ARG+ 52 - QE TYR 59 17.25 Upper HB3 ARG+ 52 - QE TYR 59 17.25 Upper HG2 ARG+ 52 - QE TYR 59 17.25 Upper HG3 ARG+ 52 - QE TYR 59 17.25 Upper HB3 CYS- 53 - HZ PHE 60 11.50 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 HA1 GLY 47 - HD2 HIS 51 2.75 Upper HG LEU 66 - HZ PHE 70 14.25 Upper HA ARG+ 52 - QD PHE 60 12.50 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 HD2 HIS 75 - QD1 LEU 79 9.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper QD2 LEU 45 - QE TYR 59 16.50 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 4.50 Upper QB HIS 51 - QB LEU 66 8.50 Upper HB3 HIS 51 - HB3 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 17.25 Upper QB ARG+ 52 - QE TYR 59 17.25 Upper QG ARG+ 52 - QE TYR 59 17.25 Upper QD ARG+ 52 - QE TYR 59 17.25 Upper HN CYS- 53 - QQD LEU 66 9.50 Upper HA CYS- 53 - QQD LEU 66 9.50 Upper QB CYS- 53 - HN ALA 57 9.50 Upper QB CYS- 53 - HN ARG+ 58 7.75 Upper QB CYS- 53 - QE PHE 60 11.50 Upper QB CYS- 53 - HZ PHE 60 11.50 Upper QB CYS- 53 - HG LEU 66 9.50 Upper QB CYS- 53 - QQD LEU 66 9.50 Upper HB2 CYS- 53 - QD2 LEU 66 9.50 Upper HB3 CYS- 53 - QD2 LEU 66 9.50 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, 860 upper limits, 860 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 267 241 220 136 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 2.10709. Structure annealed in 13 s, f = 1.87156. Structure annealed in 14 s, f = 0.959537. Structure annealed in 13 s, f = 1.61106. Structure annealed in 13 s, f = 1.34901. Structure annealed in 13 s, f = 1.16759. Structure annealed in 13 s, f = 0.742725. Structure annealed in 14 s, f = 1.07727. Structure annealed in 13 s, f = 2.21247. Structure annealed in 13 s, f = 1.79542. Structure annealed in 13 s, f = 1.12415. Structure annealed in 13 s, f = 2.05293. Structure annealed in 13 s, f = 1.28071. Structure annealed in 13 s, f = 0.749584. Structure annealed in 13 s, f = 2.56927. Structure annealed in 13 s, f = 1.94651. Structure annealed in 13 s, f = 1.64436. Structure annealed in 13 s, f = 1.64890. Structure annealed in 14 s, f = 1.00469. Structure annealed in 13 s, f = 1.82312. Structure annealed in 13 s, f = 1.85883. Structure annealed in 13 s, f = 1.99491. Structure annealed in 13 s, f = 1.39255. Structure annealed in 13 s, f = 1.54334. Structure annealed in 13 s, f = 1.30481. Structure annealed in 13 s, f = 1.03365. Structure annealed in 13 s, f = 2.39350. Structure annealed in 14 s, f = 1.31707. Structure annealed in 13 s, f = 1.06095. Structure annealed in 13 s, f = 2.84193. Structure annealed in 13 s, f = 1.69826. Structure annealed in 13 s, f = 1.32895. Structure annealed in 13 s, f = 1.28198. Structure annealed in 13 s, f = 4.50011. Structure annealed in 13 s, f = 0.801481. Structure annealed in 13 s, f = 1.35804. Structure annealed in 13 s, f = 2.56244. Structure annealed in 13 s, f = 0.836725. Structure annealed in 13 s, f = 1.04058. Structure annealed in 13 s, f = 1.08088. Structure annealed in 13 s, f = 1.06374. Structure annealed in 13 s, f = 1.98591. Structure annealed in 13 s, f = 1.23227. Structure annealed in 13 s, f = 3.10253. Structure annealed in 13 s, f = 1.01778. Structure annealed in 13 s, f = 2.44122. Structure annealed in 13 s, f = 2.20864. Structure annealed in 13 s, f = 1.35002. Structure annealed in 13 s, f = 1.62627. Structure annealed in 13 s, f = 0.858614. Structure annealed in 13 s, f = 1.62139. Structure annealed in 13 s, f = 1.19600. Structure annealed in 13 s, f = 10.2803. Structure annealed in 13 s, f = 44.8581. Structure annealed in 13 s, f = 1.22092. Structure annealed in 14 s, f = 1.92078. Structure annealed in 13 s, f = 4.77037. Structure annealed in 13 s, f = 5.79740. Structure annealed in 13 s, f = 3.46882. Structure annealed in 13 s, f = 3.40012. Structure annealed in 13 s, f = 1.44288. Structure annealed in 13 s, f = 1.53846. Structure annealed in 13 s, f = 0.742592. Structure annealed in 13 s, f = 1.09876. Structure annealed in 13 s, f = 2.65338. Structure annealed in 13 s, f = 2.14744. Structure annealed in 13 s, f = 1.02749. Structure annealed in 13 s, f = 15.1560. Structure annealed in 14 s, f = 1.21539. Structure annealed in 13 s, f = 1.55207. Structure annealed in 13 s, f = 1.00771. Structure annealed in 13 s, f = 2.42961. Structure annealed in 13 s, f = 1.12414. Structure annealed in 13 s, f = 1.25706. Structure annealed in 13 s, f = 1.89918. Structure annealed in 13 s, f = 1.46740. Structure annealed in 13 s, f = 2.29783. Structure annealed in 13 s, f = 1.78379. Structure annealed in 13 s, f = 2.69198. Structure annealed in 13 s, f = 2.36932. Structure annealed in 13 s, f = 2.13705. Structure annealed in 13 s, f = 2.89673. Structure annealed in 13 s, f = 1.59843. Structure annealed in 13 s, f = 2.40535. Structure annealed in 13 s, f = 2.28945. Structure annealed in 13 s, f = 1.44838. Structure annealed in 13 s, f = 1.91551. Structure annealed in 13 s, f = 1.23563. Structure annealed in 13 s, f = 2.59341. Structure annealed in 13 s, f = 1.21161. Structure annealed in 13 s, f = 1.48060. Structure annealed in 13 s, f = 2.52049. Structure annealed in 13 s, f = 1.64588. Structure annealed in 13 s, f = 16.1580. Structure annealed in 13 s, f = 1.94412. Structure annealed in 13 s, f = 1.83274. Structure annealed in 13 s, f = 1.31918. Structure annealed in 13 s, f = 2.08000. Structure annealed in 13 s, f = 1.51039. Structure annealed in 13 s, f = 2.68742. 100 structures finished in 135 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 0.74 2 5.2 0.39 0 0.0 0.00 0 1.0 0.09 0 8.7 2.30 2 0.74 2 5.0 0.40 0 0.0 0.00 0 1.2 0.10 0 9.0 2.48 3 0.75 2 5.1 0.40 0 0.0 0.00 0 1.4 0.07 0 6.7 2.52 4 0.80 1 5.4 0.41 0 0.0 0.00 0 1.3 0.09 0 8.9 2.01 5 0.84 3 5.5 0.37 0 0.0 0.00 0 1.6 0.08 0 8.3 1.85 6 0.86 5 5.6 0.37 0 0.0 0.00 0 1.6 0.11 0 10.9 1.98 7 0.96 2 5.7 0.40 0 0.0 0.00 0 1.9 0.14 0 8.5 2.08 8 1.00 5 5.8 0.38 0 0.0 0.00 0 1.5 0.08 0 9.3 2.08 9 1.01 4 5.8 0.40 0 0.0 0.00 0 1.7 0.13 0 12.9 3.13 10 1.02 4 6.3 0.37 0 0.0 0.00 0 1.7 0.12 0 10.5 2.53 11 1.03 4 5.8 0.40 0 0.0 0.00 0 1.5 0.13 0 8.4 2.05 12 1.03 4 5.9 0.38 0 0.0 0.00 0 1.6 0.08 0 9.4 2.32 13 1.04 5 6.6 0.38 0 0.0 0.00 0 1.6 0.12 0 9.4 1.95 14 1.06 5 6.3 0.37 0 0.0 0.00 0 1.9 0.16 0 13.3 2.09 15 1.06 5 6.3 0.41 0 0.0 0.00 0 1.8 0.11 0 8.8 2.05 16 1.08 8 6.1 0.37 0 0.0 0.00 0 1.5 0.10 0 10.3 2.12 17 1.08 2 6.5 0.40 0 0.0 0.00 0 2.0 0.15 0 13.2 1.67 18 1.10 8 6.6 0.37 0 0.0 0.00 0 1.5 0.13 0 9.5 2.36 19 1.12 7 6.9 0.40 0 0.0 0.00 0 1.4 0.16 0 10.3 2.17 20 1.12 6 6.9 0.39 0 0.0 0.00 0 1.6 0.16 0 12.0 2.38 Ave 0.97 4 6.0 0.39 0 0.0 0.00 0 1.6 0.12 0 9.9 2.21 +/- 0.13 2 0.6 0.01 0 0.0 0.00 0 0.2 0.03 0 1.7 0.31 Min 0.74 1 5.0 0.37 0 0.0 0.00 0 1.0 0.07 0 6.7 1.67 Max 1.12 8 6.9 0.41 0 0.0 0.00 0 2.0 0.16 0 13.3 3.13 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 40 12 3 1 (SER 100) 2 37 17 2 0 3 41 13 2 0 4 38 15 2 1 (MET 98) 5 36 19 0 1 (ARG+ 52) 6 38 15 3 0 7 35 16 5 0 8 34 19 3 0 9 39 11 4 2 (GLU- 85, TYR 87) 10 32 18 6 0 11 33 20 3 0 12 35 13 7 1 (MET 98) 13 36 13 5 2 (SER 88, SER 100) 14 37 16 2 1 (ARG+ 94) 15 32 18 4 2 (TYR 87, SER 100) 16 36 13 6 1 (SER 83) 17 35 13 7 1 (TYR 101) 18 36 16 3 1 (SER 100) 19 38 13 5 0 20 36 20 0 0 all 65% 28% 6% 1% *** 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 7, 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) Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() Rank (9, MPI_COMM_WORLD): Call stack within LAM: Rank (9, MPI_COMM_WORLD): - MPI_Recv() Rank (9, MPI_COMM_WORLD): - MPI_Bcast() Rank (9, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Mar-2005 15:25:31