17-Mar-2005 08:24:57 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=2.5E+06 dmax=5.5 Calibration class: backbone 407 of 1247 peaks, 407 of 1247 assignments selected. Calibration function: 2.50E+06 * 1/d**6 352 upper limits added, 6 at lower, 1 at upper limit, average 3.43 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: 4.34E+05 * 1/d**4 467 upper limits added, 33 at lower, 76 at upper limit, average 4.38 A. Calibration class: methyl 236 of 1247 peaks, 236 of 1247 assignments selected. Calibration function: 1.45E+05 * 1/d**4 217 upper limits added, 1 at lower, 19 at upper limit, average 5.10 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 Number of modified constraints: 852 - 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, 848 upper limits, 848 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 257 239 218 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 14 s, f = 0.450656. Structure annealed in 13 s, f = 0.632750. Structure annealed in 13 s, f = 1.83339. Structure annealed in 14 s, f = 0.331839. Structure annealed in 13 s, f = 0.692227. Structure annealed in 14 s, f = 0.335579. Structure annealed in 14 s, f = 0.312946. Structure annealed in 14 s, f = 0.551903. Structure annealed in 13 s, f = 3.82082. Structure annealed in 13 s, f = 0.830185. Structure annealed in 13 s, f = 0.446946. Structure annealed in 14 s, f = 0.571515. Structure annealed in 13 s, f = 0.947169. Structure annealed in 13 s, f = 1.24758. Structure annealed in 13 s, f = 14.4024. Structure annealed in 13 s, f = 1.87410. Structure annealed in 13 s, f = 1.27143. Structure annealed in 13 s, f = 1.10399. Structure annealed in 13 s, f = 0.544145. Structure annealed in 13 s, f = 13.9736. Structure annealed in 13 s, f = 0.151947. Structure annealed in 13 s, f = 1.07901. Structure annealed in 13 s, f = 2.61742. Structure annealed in 13 s, f = 1.95446. Structure annealed in 13 s, f = 1.50171. Structure annealed in 13 s, f = 1.27783. Structure annealed in 14 s, f = 0.706514. Structure annealed in 13 s, f = 0.849518. Structure annealed in 13 s, f = 1.58015. Structure annealed in 13 s, f = 0.366216. Structure annealed in 13 s, f = 0.467317. Structure annealed in 13 s, f = 1.54583. Structure annealed in 13 s, f = 0.683214. Structure annealed in 13 s, f = 0.667771. Structure annealed in 13 s, f = 0.346242. Structure annealed in 13 s, f = 0.348105. Structure annealed in 13 s, f = 0.738555. Structure annealed in 13 s, f = 0.685574. Structure annealed in 13 s, f = 0.610551. Structure annealed in 14 s, f = 0.668726. Structure annealed in 13 s, f = 0.244693. Structure annealed in 13 s, f = 0.681487. Structure annealed in 13 s, f = 1.02901. Structure annealed in 13 s, f = 0.684723. Structure annealed in 13 s, f = 1.21649. Structure annealed in 13 s, f = 0.757617. Structure annealed in 13 s, f = 0.311073. Structure annealed in 13 s, f = 0.594598. Structure annealed in 13 s, f = 0.832471. Structure annealed in 14 s, f = 1.06346. Structure annealed in 13 s, f = 0.620239. Structure annealed in 13 s, f = 34.8090. Structure annealed in 13 s, f = 0.492993. Structure annealed in 14 s, f = 1.31916. Structure annealed in 14 s, f = 0.382029. Structure annealed in 13 s, f = 11.7395. Structure annealed in 13 s, f = 0.858892. Structure annealed in 14 s, f = 0.617736. Structure annealed in 13 s, f = 1.12341. Structure annealed in 14 s, f = 0.755880. Structure annealed in 13 s, f = 0.556536. Structure annealed in 13 s, f = 2.18620. Structure annealed in 12 s, f = 2.22888. Structure annealed in 13 s, f = 0.981304. Structure annealed in 13 s, f = 1.38463. Structure annealed in 13 s, f = 1.04814. Structure annealed in 13 s, f = 1.90274. Structure annealed in 14 s, f = 0.421770. Structure annealed in 13 s, f = 1.31238. Structure annealed in 14 s, f = 0.352278. Structure annealed in 13 s, f = 1.93705. Structure annealed in 13 s, f = 0.456994. Structure annealed in 13 s, f = 0.438133. Structure annealed in 13 s, f = 0.567670. Structure annealed in 13 s, f = 1.45632. Structure annealed in 14 s, f = 0.580405. Structure annealed in 14 s, f = 0.755082. Structure annealed in 13 s, f = 1.59178. Structure annealed in 13 s, f = 1.18375. Structure annealed in 13 s, f = 0.775388. Structure annealed in 13 s, f = 0.782141. Structure annealed in 13 s, f = 0.681415. Structure annealed in 13 s, f = 2.26289. Structure annealed in 13 s, f = 1.20914. Structure annealed in 13 s, f = 0.551385. Structure annealed in 13 s, f = 0.280198. Structure annealed in 13 s, f = 0.671968. Structure annealed in 13 s, f = 0.478965. Structure annealed in 13 s, f = 0.292972. Structure annealed in 13 s, f = 0.748954. Structure annealed in 13 s, f = 0.983471. Structure annealed in 13 s, f = 0.434675. Structure annealed in 13 s, f = 0.442526. Structure annealed in 13 s, f = 0.921101. Structure annealed in 13 s, f = 13.5479. Structure annealed in 13 s, f = 0.935769. Structure annealed in 13 s, f = 1.96311. Structure annealed in 13 s, f = 1.22451. Structure annealed in 13 s, f = 0.722564. Structure annealed in 13 s, f = 17.2471. 100 structures finished in 136 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 0.15 0 1.7 0.13 0 0.0 0.00 0 0.7 0.07 0 2.5 0.71 2 0.24 0 2.2 0.19 0 0.0 0.00 0 0.9 0.08 0 2.2 0.98 3 0.28 1 2.3 0.22 0 0.0 0.00 0 1.0 0.12 0 3.6 1.07 4 0.29 0 2.1 0.19 0 0.0 0.00 0 1.3 0.11 0 2.9 1.14 5 0.31 0 2.3 0.17 0 0.0 0.00 0 1.5 0.11 0 4.2 1.04 6 0.31 0 2.7 0.15 0 0.0 0.01 0 1.2 0.11 0 6.1 1.78 7 0.33 0 2.3 0.18 0 0.0 0.00 0 1.4 0.09 0 7.7 1.88 8 0.34 0 2.3 0.18 0 0.0 0.00 0 1.2 0.10 0 3.2 0.74 9 0.35 1 2.6 0.23 0 0.0 0.00 0 1.3 0.08 0 4.3 1.12 10 0.35 1 2.5 0.20 0 0.0 0.00 0 1.2 0.13 0 3.1 1.28 11 0.35 0 2.7 0.18 0 0.0 0.00 0 1.3 0.10 0 6.4 1.67 12 0.37 2 2.6 0.23 0 0.0 0.00 0 0.9 0.08 0 14.6 2.47 13 0.38 0 2.7 0.17 0 0.0 0.00 0 1.4 0.13 0 3.3 1.06 14 0.42 0 2.6 0.19 0 0.0 0.00 0 1.6 0.14 0 4.5 0.86 15 0.43 0 3.0 0.18 0 0.0 0.00 0 1.2 0.16 0 3.3 1.41 16 0.44 1 3.2 0.22 0 0.0 0.00 0 1.4 0.10 0 2.3 0.89 17 0.44 0 2.8 0.19 0 0.0 0.00 0 1.5 0.17 0 5.3 1.42 18 0.45 0 2.3 0.18 0 0.0 0.00 1 1.5 0.25 0 3.6 0.83 19 0.45 1 3.1 0.23 0 0.0 0.01 0 1.7 0.12 0 4.6 1.58 20 0.46 1 3.0 0.29 0 0.0 0.00 0 1.3 0.10 0 4.3 1.20 Ave 0.36 0 2.5 0.20 0 0.0 0.00 0 1.3 0.12 0 4.6 1.25 +/- 7.80E-02 1 0.4 0.03 0 0.0 0.00 0 0.2 0.04 0 2.7 0.43 Min 0.15 0 1.7 0.13 0 0.0 0.00 0 0.7 0.07 0 2.2 0.71 Max 0.46 2 3.2 0.29 0 0.0 0.01 1 1.7 0.25 0 14.6 2.47 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 36 11 9 0 2 34 16 3 3 (ARG+ 52, SER 83, ARG+ 94) 3 35 17 3 1 (MET 98) 4 39 12 4 1 (ARG+ 52) 5 36 13 3 4 (ARG+ 52, GLU- 91, ALA 92, SER 100) 6 38 12 4 2 (SER 100, TYR 101) 7 43 10 1 2 (ARG+ 52, GLU- 85) 8 37 17 1 1 (ARG+ 52) 9 36 15 4 1 (GLU- 85) 10 36 10 7 3 (ARG+ 52, ARG+ 94, MET 98) 11 36 12 6 2 (GLU- 40, ARG+ 52) 12 34 17 5 0 13 36 16 3 1 (ARG+ 52) 14 34 16 4 2 (ARG+ 52, SER 100) 15 36 13 5 2 (ARG+ 52, MET 98) 16 33 14 7 2 (ARG+ 52, VAL 84) 17 35 15 5 1 (MET 98) 18 35 12 7 2 (GLN 89, SER 100) 19 35 20 1 0 20 36 16 1 3 (ARG+ 52, SER 100, TYR 101) all 64% 25% 7% 3% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Mar-2005 08:27:52