___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - at3g01050: read seq ./at3g01050.seq Sequence file "./at3g01050.seq" read, 117 residues. - at3g01050: peakcheck peaks=c13no_22,n15no_22,c13no_ar_20 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_22 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts. - peakcheck: read peaks c13no_22 Peak list "c13no_22.peaks" read, 1899 peaks, 1247 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CD LYS+ 44 21.482 25.400 33.500 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 CG LYS+ 108 29.224 20.900 26.440 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 HB3 CYS 121 4.286 1.350 3.940 CB VAL 122 28.064 29.020 41.900 CA MET 126 60.135 51.580 59.700 10 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 VAL 13 0.844 0.839 0.030 10 HB3 HIS+ 14 3.025 3.022 0.033 3 HG3 GLN 16 2.205 2.217 0.032 2 HB3 GLU- 18 1.773 1.768 0.036 9 HE3 LYS+ 20 2.742 2.757 0.031 9 HB3 PHE 21 2.724 2.737 0.040 4 HB3 PRO 35 2.306 2.300 0.227 4 QG2 ILE 48 0.683 0.716 0.042 15 CB SER 49 63.023 63.044 0.515 2 HB3 SER 49 4.148 4.061 0.087 2 HA1 GLY 58 2.637 2.225 0.532 10 HB2 PRO 59 1.831 1.845 0.031 3 QG2 THR 61 1.118 1.111 0.036 8 HG2 GLU- 64 2.188 2.279 0.113 6 HG3 GLU- 64 2.148 2.056 0.130 8 HA GLU- 75 4.262 4.263 0.035 3 CB GLU- 75 31.411 31.346 1.020 6 HB3 GLU- 75 2.094 2.015 0.085 7 HB3 ASN 76 2.841 2.872 0.031 3 QD2 LEU 90 0.815 0.836 0.032 5 QG2 VAL 99 0.958 0.951 0.032 15 HB2 LYS+ 110 2.087 2.122 0.035 1 HB3 PRO 112 2.273 2.277 0.034 3 HG2 PRO 112 2.220 2.243 0.362 14 HB2 PRO 116 1.933 1.953 0.036 4 HB3 MET 118 2.006 1.997 0.039 2 HB2 ASN 119 2.782 2.797 0.033 6 27 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 43 1 0.039 HG2 PRO 112 78 2 0.032 QG2 VAL 99 97 2 -0.087 HB3 SER 49 97 3 0.515 CB SER 49 290 2 -0.030 QG2 VAL 13 300 1 0.102 HG3 GLU- 64 300 2 -0.036 QG2 THR 61 364 2 -0.087 HB3 SER 49 364 3 -0.473 CB SER 49 950 2 0.033 QG2 ILE 48 951 2 0.032 QG2 ILE 48 952 2 0.034 QG2 ILE 48 953 2 0.033 QG2 ILE 48 954 2 0.034 QG2 ILE 48 955 2 0.037 QG2 ILE 48 960 1 0.038 QG2 ILE 48 960 2 0.033 QG2 ILE 48 963 2 0.036 QG2 ILE 48 1054 2 -0.035 HA GLU- 75 1158 1 0.032 QG2 ILE 48 1311 1 0.083 HG2 PRO 112 1312 1 -0.204 HG2 PRO 112 1451 2 0.153 HA1 GLY 58 1452 2 -0.420 HA1 GLY 58 1458 1 0.532 HA1 GLY 58 1458 2 -0.034 HA1 GLY 58 1459 2 -0.415 HA1 GLY 58 1466 1 -0.413 HA1 GLY 58 1467 1 -0.412 HA1 GLY 58 1467 2 -0.417 HA1 GLY 58 1469 2 -0.412 HA1 GLY 58 1668 2 0.031 HE3 LYS+ 20 1760 2 0.040 HB3 PHE 21 1779 2 -0.031 HB2 ASN 119 1781 2 0.033 HB2 ASN 119 1800 1 0.042 QG2 ILE 48 1801 2 -0.089 HG3 GLU- 64 1802 2 0.090 HG2 GLU- 64 1803 2 -0.093 HG3 GLU- 64 1804 1 0.101 HG2 GLU- 64 1804 2 -0.096 HG3 GLU- 64 1805 1 -0.121 HG3 GLU- 64 1805 2 0.130 HG3 GLU- 64 1806 1 -0.121 HG3 GLU- 64 1806 2 -0.092 HG3 GLU- 64 1939 2 0.032 HG3 GLN 16 1998 2 -0.039 HB3 MET 118 2019 2 0.035 HB2 LYS+ 110 2021 2 -0.031 HB2 PRO 59 2034 1 0.216 HB3 PRO 35 2034 2 -0.199 HB3 PRO 35 2035 1 0.291 HG2 PRO 112 2035 2 -0.085 HB3 GLU- 75 2035 3 1.020 CB GLU- 75 2044 1 -0.227 HB3 PRO 35 2044 2 0.187 HB3 PRO 35 2048 1 -0.253 HG2 PRO 112 2069 2 0.036 HB2 PRO 116 2104 2 -0.034 HB3 PRO 112 2144 2 -0.036 HB3 GLU- 18 2177 2 0.033 HB3 HIS+ 14 2211 2 -0.079 HB3 GLU- 75 2211 3 -0.895 CB GLU- 75 2222 1 -0.081 HB3 GLU- 75 2222 2 -0.079 HB3 GLU- 75 2222 3 -0.896 CB GLU- 75 2539 2 -0.294 HG2 PRO 112 2546 1 0.361 HG2 PRO 112 2546 2 -0.082 HG2 PRO 112 2547 1 0.362 HG2 PRO 112 2547 2 -0.141 HG2 PRO 112 2851 1 0.037 QG2 ILE 48 2941 2 0.032 QD2 LEU 90 3307 1 0.150 HG2 PRO 112 3339 2 0.090 HG2 GLU- 64 3389 2 0.032 QD2 LEU 90 3392 1 -0.050 HG2 PRO 112 3465 1 -0.406 HA1 GLY 58 3580 2 -0.033 HB3 GLU- 75 3580 3 0.764 CB GLU- 75 3606 3 0.841 CB GLU- 75 3667 2 0.031 HB3 ASN 76 3670 2 0.031 HB3 ASN 76 3767 1 0.046 HG2 PRO 112 3805 2 0.033 QG2 ILE 48 3806 2 0.033 QG2 ILE 48 3888 1 0.113 HG2 GLU- 64 3888 2 0.091 HG2 GLU- 64 3891 2 -0.080 HB3 GLU- 75 3891 3 -0.895 CB GLU- 75 90 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_22 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts. - peakcheck: read peaks n15no_22 *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1238 not found in chemical shift list. Peak list "n15no_22.peaks" read, 1157 peaks, 788 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 HB3 PRO 35 2.306 2.104 0.202 1 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 QG2 ILE 48 0.683 0.712 0.032 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.637 2.271 0.526 6 HA LYS+ 63 4.101 4.066 0.044 2 HG2 GLU- 64 2.188 2.299 0.120 3 HG3 GLU- 64 2.148 2.025 0.130 3 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 HA VAL 65 4.271 4.182 0.090 3 HA ILE 68 4.997 4.957 0.041 3 HA SER 69 4.984 4.957 0.084 3 HB3 GLU- 75 2.094 2.021 0.078 2 HA MET 97 4.970 4.953 0.032 2 HN GLU- 109 8.350 8.344 0.038 6 HG2 PRO 112 2.220 2.180 0.271 10 HN LYS+ 117 8.199 8.203 0.032 15 23 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 23 1 -0.090 HA VAL 65 23 2 1.510 HN VAL 65 23 3 11.289 N VAL 65 37 1 -0.041 HA ILE 68 45 1 -0.089 HA VAL 65 71 1 -0.032 HA MET 97 90 1 -0.202 HB3 PRO 35 171 1 -0.032 HB3 TRP 51 281 1 -0.069 HB3 GLU- 75 333 1 -0.266 HG2 PRO 112 336 1 0.137 HG2 PRO 112 337 1 -0.045 HG2 PRO 112 345 1 -0.262 HG2 PRO 112 347 1 -0.035 HG2 PRO 112 349 1 0.130 HG2 PRO 112 360 1 0.135 HG2 PRO 112 363 1 -0.051 HG2 PRO 112 364 2 -0.032 HN LYS+ 117 369 1 -0.271 HG2 PRO 112 371 1 0.138 HG2 PRO 112 393 1 -0.078 HB3 GLU- 75 452 2 0.038 HN GLU- 109 526 1 -0.039 HA PRO 31 594 1 -0.038 HA LEU 43 665 1 -0.033 HA ILE 68 680 1 -0.112 HG3 GLU- 64 732 1 -0.082 HB3 SER 49 745 1 -0.077 HA VAL 65 748 1 0.120 HG2 GLU- 64 800 1 -0.032 HB THR 24 888 1 -0.123 HG3 GLU- 64 889 1 0.111 HG2 GLU- 64 921 1 -0.087 HB3 SER 49 941 1 -0.526 HA1 GLY 58 946 1 -0.319 HA1 GLY 58 952 1 0.032 QG2 ILE 48 1039 1 -0.130 HG3 GLU- 64 1042 1 0.106 HG2 GLU- 64 1061 1 -0.429 HA1 GLY 58 1062 1 0.145 HA1 GLY 58 1078 1 -0.084 HA SER 69 1114 1 0.159 HA1 GLY 58 1115 1 -0.413 HA1 GLY 58 1150 1 -0.034 HA GLU- 45 1154 1 -0.044 HA LYS+ 63 1157 1 -0.040 HA ILE 68 1163 1 -0.030 HA LYS+ 20 1171 1 -0.038 HA LEU 43 48 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_20 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts. - peakcheck: read peaks c13no_ar_20 Peak list "c13no_ar_20.peaks" read, 241 peaks, 83 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - at3g01050: read prot ./at3g01050_final.prot Chemical shift list "./at3g01050_final.prot" read, 1164 chemical shifts. - at3g01050: read peaks ./c13no_22.peaks assigned integrated Peak list "./c13no_22.peaks" read, 1243 peaks, 1243 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 1243 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QG2 VAL 13 0.844 0.839 0.030 10 HB3 HIS+ 14 3.025 3.022 0.033 3 HG3 GLN 16 2.205 2.217 0.032 2 HB3 GLU- 18 1.773 1.768 0.036 9 HE3 LYS+ 20 2.742 2.757 0.031 9 HB3 PHE 21 2.724 2.737 0.040 4 HB3 PRO 35 2.306 2.300 0.227 4 QG2 ILE 48 0.683 0.716 0.042 15 CB SER 49 63.023 63.044 0.515 2 HB3 SER 49 4.148 4.061 0.087 2 HA1 GLY 58 2.637 2.225 0.532 10 HB2 PRO 59 1.831 1.845 0.031 3 QG2 THR 61 1.118 1.111 0.036 8 HG2 GLU- 64 2.188 2.278 0.101 4 HG3 GLU- 64 2.148 2.056 0.130 8 HA GLU- 75 4.262 4.248 0.035 2 CB GLU- 75 31.411 32.175 1.020 5 HB3 GLU- 75 2.094 2.015 0.085 6 HB3 ASN 76 2.841 2.872 0.031 3 QD2 LEU 90 0.815 0.836 0.032 5 QG2 VAL 99 0.958 0.951 0.032 15 HB2 LYS+ 110 2.087 2.122 0.035 1 HB3 PRO 112 2.273 2.277 0.034 3 HG2 PRO 112 2.220 2.243 0.362 14 HB2 PRO 116 1.933 1.953 0.036 4 HB3 MET 118 2.006 1.997 0.039 2 HB2 ASN 119 2.782 2.797 0.033 6 27 shifts with spread larger than tolerance. - at3g01050: caliba bb=4.6E+06 dmax=5.5 Calibration class: backbone 314 of 1243 peaks, 314 of 1243 assignments selected. Calibration function: 4.60E+06 * 1/d**6 273 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 419 of 1243 peaks, 419 of 1243 assignments selected. 419 of 1243 peaks, 419 of 1243 assignments selected. Calibration function: 7.99E+05 * 1/d**4 301 upper limits added, 17 at lower, 35 at upper limit, average 4.28 A. Calibration class: methyl 510 of 1243 peaks, 510 of 1243 assignments selected. Calibration function: 2.66E+05 * 1/d**4 463 upper limits added, 2 at lower, 56 at upper limit, average 5.38 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1037 upper limits, 1037 assignments. - at3g01050: distance delete 1037 distance constraints deleted. - at3g01050: read peaks ./n15no_22.peaks assigned integrated *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. Peak list "./n15no_22.peaks" read, 726 peaks, 726 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 726 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 HB3 PRO 35 2.306 2.104 0.202 1 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 QG2 ILE 48 0.683 0.712 0.032 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.637 2.271 0.526 6 HA LYS+ 63 4.101 4.066 0.044 2 HG2 GLU- 64 2.188 2.299 0.120 3 HG3 GLU- 64 2.148 2.025 0.130 3 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 HA VAL 65 4.271 4.182 0.090 3 HA ILE 68 4.997 4.957 0.041 3 HA SER 69 4.984 4.900 0.084 1 HB3 GLU- 75 2.094 2.021 0.078 2 HA MET 97 4.970 4.953 0.032 2 HN GLU- 109 8.350 8.344 0.038 6 HG2 PRO 112 2.220 2.180 0.271 10 HN LYS+ 117 8.199 8.203 0.032 15 23 shifts with spread larger than tolerance. - at3g01050: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 510 of 726 peaks, 510 of 726 assignments selected. Calibration function: 6.00E+06 * 1/d**6 398 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 120 of 726 peaks, 120 of 726 assignments selected. 120 of 726 peaks, 120 of 726 assignments selected. Calibration function: 1.04E+06 * 1/d**4 111 upper limits added, 4 at lower, 30 at upper limit, average 4.88 A. Calibration class: methyl 96 of 726 peaks, 96 of 726 assignments selected. Calibration function: 3.47E+05 * 1/d**4 96 upper limits added, 0 at lower, 14 at upper limit, average 5.63 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 605 upper limits, 605 assignments. - at3g01050: distance delete 605 distance constraints deleted. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HA LYS+ 20 4.722 4.703 0.030 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 HB3 PRO 35 2.306 2.104 0.202 1 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 QG2 ILE 48 0.683 0.712 0.032 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.637 2.271 0.526 6 HA LYS+ 63 4.101 4.066 0.044 2 HG2 GLU- 64 2.188 2.299 0.120 3 HG3 GLU- 64 2.148 2.025 0.130 3 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 HA VAL 65 4.271 4.182 0.090 3 HA ILE 68 4.997 4.957 0.041 3 HA SER 69 4.984 4.900 0.084 1 HB3 GLU- 75 2.094 2.021 0.078 2 HA MET 97 4.970 4.953 0.032 2 HN GLU- 109 8.350 8.344 0.038 6 HG2 PRO 112 2.220 2.180 0.271 10 HN LYS+ 117 8.199 8.203 0.032 15 23 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar_20.peaks assigned integrated Peak list "./c13no_ar_20.peaks" read, 83 peaks, 83 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 83 peaks set. - at3g01050: caliba bb=1.0E+07 dmax=6.0 Calibration class: backbone 1 of 83 peaks, 1 of 83 assignments selected. Calibration function: 1.00E+07 * 1/d**6 0 upper limits added. Calibration class: side-chain 60 of 83 peaks, 60 of 83 assignments selected. 60 of 83 peaks, 60 of 83 assignments selected. Calibration function: 1.74E+06 * 1/d**4 47 upper limits added, 0 at lower, 27 at upper limit, average 7.22 A. Calibration class: methyl 22 of 83 peaks, 22 of 83 assignments selected. Calibration function: 5.79E+05 * 1/d**4 22 upper limits added, 0 at lower, 16 at upper limit, average 8.73 A. - at3g01050: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 69 upper limits, 69 assignments. - at3g01050: distance delete 69 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1037 upper limits, 1037 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 605 upper limits, 605 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 69 upper limits, 69 assignments. - at3g01050: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA1 GLY 30 - HA PRO 31 3.70 4.34 4.77 Upper HA1 GLY 58 - HB2 PRO 59 3.58 4.97 6.57 Number of modified constraints: 848 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 848 upper limits, 848 assignments. - at3g01050: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - at3g01050: distance stat Residue intra short med long Total 207 259 150 232 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 45 s, f = 1.90163. Structure annealed in 44 s, f = 1.65789. Structure annealed in 45 s, f = 2.11903. Structure annealed in 44 s, f = 1.84444. Structure annealed in 47 s, f = 46.5472. Structure annealed in 46 s, f = 1.90170. Structure annealed in 49 s, f = 1.93151. Structure annealed in 48 s, f = 61.9699. Structure annealed in 46 s, f = 2.00058. Structure annealed in 47 s, f = 1.84247. Structure annealed in 46 s, f = 2.33517. Structure annealed in 47 s, f = 2.16476. Structure annealed in 45 s, f = 1.42232. Structure annealed in 46 s, f = 2.21119. Structure annealed in 47 s, f = 20.5607. Structure annealed in 47 s, f = 1.68923. Structure annealed in 49 s, f = 2.02886. Structure annealed in 47 s, f = 1.68317. Structure annealed in 47 s, f = 2.09723. Structure annealed in 47 s, f = 2.19998. Structure annealed in 49 s, f = 22.9073. Structure annealed in 45 s, f = 4.58754. Structure annealed in 47 s, f = 1.75940. Structure annealed in 47 s, f = 2.39006. Structure annealed in 46 s, f = 3.47860. Structure annealed in 47 s, f = 3.91894. Structure annealed in 47 s, f = 2.37394. Structure annealed in 48 s, f = 2.25487. Structure annealed in 46 s, f = 2.53416. Structure annealed in 47 s, f = 6.66796. Structure annealed in 47 s, f = 2.69895. Structure annealed in 50 s, f = 31.9865. Structure annealed in 47 s, f = 2.07830. Structure annealed in 46 s, f = 3.23899. Structure annealed in 48 s, f = 41.5800. Structure annealed in 47 s, f = 1.91979. Structure annealed in 46 s, f = 1.57690. Structure annealed in 46 s, f = 16.0738. Structure annealed in 47 s, f = 2.29824. Structure annealed in 46 s, f = 2.37413. Structure annealed in 47 s, f = 2.86846. Structure annealed in 46 s, f = 2.50341. Structure annealed in 47 s, f = 2.10218. Structure annealed in 48 s, f = 30.9138. Structure annealed in 47 s, f = 1.84440. Structure annealed in 46 s, f = 2.37304. Structure annealed in 47 s, f = 1.92107. Structure annealed in 47 s, f = 1.74999. Structure annealed in 46 s, f = 9.57820. Structure annealed in 49 s, f = 39.5297. Structure annealed in 47 s, f = 2.01920. Structure annealed in 49 s, f = 32.3966. Structure annealed in 47 s, f = 38.0356. Structure annealed in 47 s, f = 2.57673. Structure annealed in 46 s, f = 2.28444. Structure annealed in 46 s, f = 1.74545. Structure annealed in 47 s, f = 3.33977. Structure annealed in 47 s, f = 6.58507. Structure annealed in 46 s, f = 2.42440. Structure annealed in 48 s, f = 50.5545. Structure annealed in 46 s, f = 2.18187. Structure annealed in 46 s, f = 1.58279. Structure annealed in 49 s, f = 34.6962. Structure annealed in 46 s, f = 4.15171. Structure annealed in 46 s, f = 9.49410. Structure annealed in 48 s, f = 73.2575. Structure annealed in 45 s, f = 2.39229. Structure annealed in 47 s, f = 22.1591. Structure annealed in 47 s, f = 2.77246. Structure annealed in 47 s, f = 1.99293. Structure annealed in 48 s, f = 43.4497. Structure annealed in 48 s, f = 51.8297. Structure annealed in 46 s, f = 2.61361. Structure annealed in 46 s, f = 2.06657. Structure annealed in 48 s, f = 2.68071. Structure annealed in 48 s, f = 2.48776. Structure annealed in 47 s, f = 1.58771. Structure annealed in 47 s, f = 1.94729. Structure annealed in 48 s, f = 29.0390. Structure annealed in 47 s, f = 1.75873. Structure annealed in 47 s, f = 1.63596. Structure annealed in 48 s, f = 2.00879. Structure annealed in 45 s, f = 2.04875. Structure annealed in 46 s, f = 1.81253. Structure annealed in 47 s, f = 1.83620. Structure annealed in 48 s, f = 1.46284. Structure annealed in 47 s, f = 2.39165. Structure annealed in 47 s, f = 2.37799. Structure annealed in 46 s, f = 1.96034. Structure annealed in 48 s, f = 32.3500. Structure annealed in 47 s, f = 4.57704. Structure annealed in 45 s, f = 1.70772. Structure annealed in 46 s, f = 2.28244. Structure annealed in 49 s, f = 12.9928. Structure annealed in 45 s, f = 2.63573. Structure annealed in 46 s, f = 1.94713. Structure annealed in 47 s, f = 2.80449. Structure annealed in 45 s, f = 5.26863. Structure annealed in 47 s, f = 2.26714. Structure annealed in 46 s, f = 2.04860. 100 structures finished in 10303 s (103 s/structure). - at3g01050: overview structures=20 range=10..108 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.42 7 5.3 0.42 0 2.6 0.11 0 35.2 3.77 2 1.46 9 5.7 0.41 0 2.0 0.13 0 36.7 3.77 3 1.58 8 5.1 0.49 0 2.2 0.14 0 29.9 3.64 4 1.58 9 5.6 0.42 0 2.1 0.11 0 31.9 4.63 5 1.59 10 5.5 0.43 1 2.2 0.20 0 36.0 3.47 6 1.64 9 6.3 0.46 0 2.5 0.13 0 36.7 3.11 7 1.66 13 6.0 0.42 0 2.7 0.13 0 40.4 4.56 8 1.68 9 6.1 0.49 1 1.6 0.24 0 28.6 3.81 9 1.69 9 5.8 0.43 0 2.4 0.11 0 44.0 4.98 10 1.71 10 5.9 0.41 0 2.4 0.20 0 41.3 4.42 11 1.75 12 5.5 0.43 0 2.6 0.15 0 28.2 3.23 12 1.75 9 6.5 0.50 0 2.3 0.11 0 33.1 2.86 13 1.76 11 6.4 0.44 0 2.4 0.11 0 28.7 4.29 14 1.76 11 6.7 0.45 0 2.9 0.14 0 41.3 3.54 15 1.81 11 6.7 0.43 0 2.1 0.15 0 38.0 3.97 16 1.84 11 6.2 0.44 0 2.6 0.12 1 38.3 5.18 17 1.84 13 6.2 0.50 0 1.9 0.11 3 45.1 7.17 18 1.84 12 6.4 0.50 0 2.2 0.12 0 24.5 2.94 19 1.84 9 5.9 0.35 1 3.3 0.28 2 69.7 6.44 20 1.90 11 6.7 0.50 0 2.4 0.11 0 33.2 3.19 Ave 1.71 10 6.0 0.45 0 2.4 0.15 0 37.0 4.15 +/- 0.13 2 0.5 0.04 0 0.4 0.05 1 9.3 1.10 Min 1.42 7 5.1 0.35 0 1.6 0.11 0 24.5 2.86 Max 1.90 13 6.7 0.50 1 3.3 0.28 3 69.7 7.17 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. cyana>