09-Mar-2005 22:20:38 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, 1882 peaks, 1226 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 *** WARNING: Inconsistent heavy atom assignment for peak 495. *** WARNING: Inconsistent heavy atom assignment for peak 1524. Peak list "n15no.peaks" read, 1011 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. *** 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. Peak list "c13noar.peaks" read, 236 peaks, 143 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 6 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 43 190 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 12 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, 1221 peaks, 1221 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1221 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 405 of 1221 peaks, 405 of 1221 assignments selected. Calibration function: 2.50E+06 * 1/d**6 350 upper limits added, 6 at lower, 1 at upper limit, average 3.42 A. Calibration class: side-chain 599 of 1221 peaks, 599 of 1221 assignments selected. 599 of 1221 peaks, 599 of 1221 assignments selected. Calibration function: 4.34E+05 * 1/d**4 462 upper limits added, 33 at lower, 74 at upper limit, average 4.37 A. Calibration class: methyl 217 of 1221 peaks, 217 of 1221 assignments selected. Calibration function: 1.45E+05 * 1/d**4 198 upper limits added, 1 at lower, 16 at upper limit, average 5.06 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1010 upper limits, 1010 assignments. - bc019267: distance delete 1010 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 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 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 115 of 576 peaks, 115 of 576 assignments selected. 115 of 576 peaks, 115 of 576 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 576 peaks, 45 of 576 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, 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 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, 135 peaks, 135 assignments. - bc019267: peaks set volume=abs(volume) Volume of 135 peaks set. - bc019267: caliba bb=9.5E+05 dmax=5.5 Calibration class: backbone 0 of 135 peaks, 0 of 135 assignments selected. Calibration function: 9.50E+05 * 1/d**6 0 upper limits added. Calibration class: side-chain 118 of 135 peaks, 118 of 135 assignments selected. 118 of 135 peaks, 118 of 135 assignments selected. Calibration function: 1.65E+05 * 1/d**4 99 upper limits added, 6 at lower, 0 at upper limit, average 5.41 A. Calibration class: methyl 17 of 135 peaks, 17 of 135 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, 116 upper limits, 116 assignments. - bc019267: distance delete 116 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1010 upper limits, 1010 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, 116 upper limits, 116 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: 839 - 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 3.50 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA PHE 70 - HB3 HIS 75 7.50 Upper HG13 ILE 61 - HB3 ASN 65 19.50 Upper HG12 ILE 61 - HD21 ASN 65 19.50 Upper HG13 ILE 61 - HD21 ASN 65 19.50 Upper HG3 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB3 TYR 59 20.00 Upper HG3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB3 TYR 59 20.00 Upper HB2 CYSZ 56 - HE1 HIS 69 6.00 Upper HB3 ARG+ 52 - QE TYR 59 15.75 Upper HB3 ARG+ 52 - QD TYR 59 15.75 Upper HB2 ARG+ 52 - QE TYR 59 15.75 Upper HB2 ARG+ 52 - QD TYR 59 15.75 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper HG2 ARG+ 52 - QE TYR 59 15.75 Upper HG3 ARG+ 52 - QE TYR 59 15.75 Upper QE PHE 60 - HB3 HIS 69 3.00 Upper QE PHE 60 - HB2 HIS 69 3.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QD 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 HB2 CYS- 53 - HG LEU 66 11.00 Upper HB3 CYS- 53 - HG LEU 66 11.00 Upper HB2 CYS- 53 - HD2 HIS 69 6.50 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB3 CYS- 53 - HD2 HIS 69 6.50 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 6.50 Upper HB3 CYS- 53 - QE PHE 70 6.50 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HG12 ILE 61 - HB3 ASN 65 19.50 Upper HD3 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 7.50 Upper HD3 ARG+ 78 - QD2 LEU 82 7.50 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD1 LEU 45 - QE TYR 59 17.00 Upper QD2 LEU 45 - QE TYR 59 17.00 Upper QD2 LEU 45 - QD TYR 59 17.00 Upper QD2 LEU 45 - HA2 GLY 49 13.75 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 QB ALA 55 - HE1 HIS 75 2.00 Upper HD2 HIS 75 - QD2 LEU 79 9.50 Upper HD2 HIS 75 - QD1 LEU 79 9.50 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 HN ASP- 42 - HA1 GLY 48 2.00 Upper HN ARG+ 52 - QD TYR 59 15.75 Upper HN CYS- 53 - QE PHE 60 10.75 Upper HN CYS- 53 - HG LEU 66 11.00 Upper HN CYS- 53 - QD PHE 60 10.75 Upper HN GLY 49 - QE TYR 59 6.00 Upper HG13 ILE 61 - HD22 ASN 65 19.50 Upper HG12 ILE 61 - HD22 ASN 65 19.50 Upper QD1 ILE 61 - HD22 ASN 65 19.50 Upper QE PHE 70 - HE1 HIS 75 7.50 Upper HZ PHE 60 - HE1 HIS 69 3.00 Upper HB3 CYSZ 56 - HE1 HIS 69 6.00 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HB3 LEU 45 - QD TYR 59 17.00 Upper HB2 LEU 45 - QD TYR 59 17.00 Upper QD PHE 60 - HB3 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 6.50 Upper HG LEU 66 - QE PHE 70 14.25 Upper QE PHE 60 - HN LEU 66 14.25 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.25 Upper QD PHE 70 - HE1 HIS 75 7.50 Upper HG LEU 66 - QD PHE 70 14.25 Upper HB2 CYS- 53 - HZ PHE 60 10.75 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HD3 ARG+ 52 - QE TYR 59 15.75 Upper 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 14.25 Upper HE1 HIS 75 - QD2 LEU 79 9.50 Upper HE1 HIS 75 - QD1 LEU 79 9.50 Upper QD1 LEU 45 - QD TYR 59 17.00 Upper QE TYR 87 - QB ALA 92 3.75 Upper QD TYR 87 - QB ALA 92 3.75 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 5.50 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 CYSZ 56 - NE2 HIS 75 2.50 Lower SG CYSZ 56 - NE2 HIS 69 5.00 Lower SG CYS- 53 - NE2 HIS 69 5.50 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 - HD2 HIS 69 6.50 Upper QB CYS- 53 - QD PHE 70 6.50 Upper QB CYS- 53 - QE PHE 70 6.50 Upper QB CYSZ 56 - HE1 HIS 69 6.00 Upper QD ARG+ 58 - HE1 HIS 69 0.00 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 QE PHE 60 - QB HIS 69 3.00 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 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 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 5.50 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, 830 upper limits, 830 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 255 232 214 138 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.56376. Structure annealed in 13 s, f = 11.5031. Structure annealed in 13 s, f = 3.97964. Structure annealed in 13 s, f = 2.72013. Structure annealed in 13 s, f = 1.52096. Structure annealed in 13 s, f = 1.36085. Structure annealed in 12 s, f = 3.76607. Structure annealed in 13 s, f = 8.99255. Structure annealed in 12 s, f = 2.19438. Structure annealed in 13 s, f = 3.32359. Structure annealed in 13 s, f = 2.04563. Structure annealed in 13 s, f = 1.79597. Structure annealed in 13 s, f = 1.42160. Structure annealed in 13 s, f = 1.24207. Structure annealed in 13 s, f = 1.59872. Structure annealed in 13 s, f = 1.16567. Structure annealed in 13 s, f = 1.63434. Structure annealed in 12 s, f = 1.77606. Structure annealed in 13 s, f = 4.73050. Structure annealed in 13 s, f = 1.33231. Structure annealed in 13 s, f = 6.13515. Structure annealed in 13 s, f = 3.73169. Structure annealed in 13 s, f = 3.07418. Structure annealed in 13 s, f = 1.22158. Structure annealed in 13 s, f = 10.2362. Structure annealed in 13 s, f = 1.34997. Structure annealed in 13 s, f = 4.64207. Structure annealed in 13 s, f = 4.11210. Structure annealed in 13 s, f = 6.30395. Structure annealed in 13 s, f = 3.57048. Structure annealed in 13 s, f = 2.12750. Structure annealed in 13 s, f = 1.72335. Structure annealed in 12 s, f = 1.98637. Structure annealed in 13 s, f = 1.27768. Structure annealed in 13 s, f = 7.94127. Structure annealed in 13 s, f = 1.30692. Structure annealed in 13 s, f = 3.28621. Structure annealed in 13 s, f = 1.49889. Structure annealed in 13 s, f = 6.80449. Structure annealed in 13 s, f = 22.2115. Structure annealed in 13 s, f = 11.4115. Structure annealed in 13 s, f = 8.23631. Structure annealed in 13 s, f = 1.44890. Structure annealed in 13 s, f = 1.24392. Structure annealed in 13 s, f = 4.53698. Structure annealed in 13 s, f = 8.96988. Structure annealed in 13 s, f = 4.81215. Structure annealed in 13 s, f = 3.20049. Structure annealed in 12 s, f = 1.10531. Structure annealed in 12 s, f = 3.08199. Structure annealed in 13 s, f = 3.82691. Structure annealed in 13 s, f = 3.16971. Structure annealed in 12 s, f = 1.81238. Structure annealed in 12 s, f = 2.12418. Structure annealed in 13 s, f = 3.58288. Structure annealed in 13 s, f = 1.49748. Structure annealed in 12 s, f = 3.15198. Structure annealed in 13 s, f = 1.67819. Structure annealed in 13 s, f = 1.86035. Structure annealed in 13 s, f = 1.65500. Structure annealed in 12 s, f = 1.78855. Structure annealed in 13 s, f = 1.06113. Structure annealed in 13 s, f = 1.59995. Structure annealed in 13 s, f = 3.93509. Structure annealed in 13 s, f = 6.19024. Structure annealed in 13 s, f = 1.54573. Structure annealed in 13 s, f = 5.54993. Structure annealed in 13 s, f = 4.25719. Structure annealed in 12 s, f = 1.19163. Structure annealed in 13 s, f = 1.34580. Structure annealed in 13 s, f = 1.05382. Structure annealed in 13 s, f = 4.19890. Structure annealed in 12 s, f = 3.41129. Structure annealed in 13 s, f = 1.17307. Structure annealed in 13 s, f = 4.34866. Structure annealed in 13 s, f = 1.39997. Structure annealed in 12 s, f = 1.37663. Structure annealed in 12 s, f = 1.08405. Structure annealed in 13 s, f = 1.98163. Structure annealed in 13 s, f = 1.08264. Structure annealed in 12 s, f = 3.54028. Structure annealed in 13 s, f = 5.79738. Structure annealed in 12 s, f = 3.73549. Structure annealed in 13 s, f = 1.34129. Structure annealed in 13 s, f = 3.67153. Structure annealed in 13 s, f = 3.29378. Structure annealed in 13 s, f = 1.35522. Structure annealed in 13 s, f = 5.97832. Structure annealed in 12 s, f = 2.13841. Structure annealed in 13 s, f = 2.94222. Structure annealed in 13 s, f = 1.10010. Structure annealed in 13 s, f = 1.41161. Structure annealed in 12 s, f = 4.28653. Structure annealed in 13 s, f = 1.21337. Structure annealed in 13 s, f = 16.6622. Structure annealed in 13 s, f = 1.39274. Structure annealed in 13 s, f = 1.46718. Structure annealed in 13 s, f = 1.59591. Structure annealed in 13 s, f = 1.51352. Structure annealed in 12 s, f = 1.65113. 100 structures finished in 321 s (3 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 1.05 1 2.3 0.25 0 0.3 0.09 0 0.9 0.12 0 2.6 1.28 2 1.06 0 2.5 0.18 0 0.3 0.09 0 0.9 0.12 0 3.9 0.99 3 1.08 0 2.2 0.18 0 0.3 0.09 0 1.2 0.11 0 4.5 1.29 4 1.08 0 2.2 0.18 0 0.3 0.09 0 1.0 0.14 0 3.0 1.48 5 1.10 1 2.4 0.22 0 0.3 0.09 0 1.0 0.11 0 4.5 1.02 6 1.11 0 2.5 0.18 0 0.3 0.09 0 1.1 0.13 0 3.4 1.00 7 1.17 0 2.3 0.19 0 0.3 0.09 0 1.3 0.14 0 3.9 0.83 8 1.17 0 3.0 0.19 0 0.3 0.09 0 0.8 0.12 0 3.7 1.11 9 1.19 0 3.0 0.17 0 0.3 0.09 0 1.4 0.13 0 4.8 1.18 10 1.21 0 3.2 0.18 0 0.3 0.09 0 1.6 0.14 0 5.6 1.51 11 1.22 0 2.9 0.18 0 0.3 0.08 0 1.5 0.12 0 7.6 2.65 12 1.24 2 3.2 0.28 0 0.3 0.09 0 1.2 0.11 0 3.9 1.29 13 1.24 1 3.4 0.21 0 0.3 0.09 0 1.1 0.10 0 6.4 1.29 14 1.28 2 3.2 0.25 0 0.3 0.08 0 1.3 0.11 0 3.6 1.29 15 1.31 1 3.4 0.20 0 0.3 0.09 0 1.4 0.12 0 4.6 1.45 16 1.33 2 3.1 0.28 0 0.3 0.09 0 1.3 0.18 0 7.0 2.55 17 1.34 1 3.4 0.27 0 0.3 0.09 0 1.4 0.17 0 4.1 1.27 18 1.35 2 3.3 0.27 0 0.3 0.09 0 1.2 0.14 0 5.3 2.44 19 1.35 1 3.8 0.24 0 0.3 0.09 0 1.5 0.13 0 5.0 1.33 20 1.36 0 3.4 0.19 0 0.3 0.09 1 1.6 0.22 0 6.0 2.15 Ave 1.21 1 2.9 0.21 0 0.3 0.09 0 1.2 0.13 0 4.7 1.47 +/- 0.10 1 0.5 0.04 0 0.0 0.00 0 0.2 0.03 0 1.3 0.52 Min 1.05 0 2.2 0.17 0 0.3 0.08 0 0.8 0.10 0 2.6 0.83 Max 1.36 2 3.8 0.28 0 0.3 0.09 1 1.6 0.22 0 7.6 2.65 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. PDB coordinate file "bc019267.pdb" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 35 17 3 1 (ARG+ 94) 2 35 14 7 0 3 34 18 3 1 (SER 83) 4 37 15 2 2 (SER 83, GLU- 85) 5 35 17 2 2 (SER 83, ARG+ 94) 6 37 15 3 1 (SER 83) 7 35 17 3 1 (SER 100) 8 36 18 2 0 9 34 17 3 2 (GLU- 40, TYR 101) 10 35 16 5 0 11 39 12 3 2 (ARG+ 52, SER 100) 12 36 16 3 1 (TYR 101) 13 37 16 2 1 (ARG+ 94) 14 33 14 5 4 (ARG+ 52, SER 83, ARG+ 94, MET 98) 15 39 15 0 2 (SER 83, GLU- 85) 16 40 14 2 0 17 35 15 3 3 (TYR 87, ARG+ 94, SER 100) 18 38 18 0 0 19 37 14 5 0 20 35 12 6 3 (GLU- 90, MET 98, SER 100) all 64% 28% 6% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 09-Mar-2005 22:26:17