___________________________________________________________________ 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_25,n15no_25,c13no_ar_24 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_25 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_25 Peak list "c13no_25.peaks" read, 1978 peaks, 1324 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 HN GLU- 18 8.482 8.502 0.042 6 HB3 GLU- 18 1.773 1.768 0.036 9 HE3 LYS+ 20 2.742 2.757 0.031 7 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 QE PHE 21 7.040 7.045 0.297 9 QD1 LEU 23 0.586 0.586 0.032 33 CG2 THR 24 23.087 23.106 0.650 9 CG1 ILE 29 17.149 26.984 9.922 12 HG13 ILE 29 1.552 0.993 0.588 8 HA PRO 31 4.995 4.978 0.033 4 HB3 PRO 35 2.306 2.300 0.227 4 HB3 GLU- 45 2.237 2.239 0.200 9 CA THR 46 67.682 26.337 41.345 4 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.023 63.538 0.515 5 HB3 SER 49 4.148 4.061 0.087 5 CG GLU- 50 37.014 36.708 0.411 4 HA1 GLY 58 2.215 2.225 0.954 9 HB2 PRO 59 1.831 1.823 0.031 2 QG2 THR 61 1.118 1.111 0.036 8 HG2 GLU- 64 2.302 2.279 0.126 6 HG3 GLU- 64 2.027 2.056 0.251 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 17 HB ILE 101 2.070 2.064 0.031 12 HA ALA 103 4.535 4.545 0.033 3 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 2.259 0.362 11 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 41 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 20 3 -0.638 CG2 THR 24 27 3 -0.650 CG2 THR 24 43 1 0.039 HG2 PRO 112 55 3 -0.632 CG2 THR 24 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 0.223 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 1321 1 0.033 HA ALA 103 1451 2 0.575 HA1 GLY 58 1458 1 0.954 HA1 GLY 58 1458 2 0.388 HA1 GLY 58 1668 2 0.031 HE3 LYS+ 20 1757 1 0.038 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 0.032 HG3 GLU- 64 1805 2 0.251 HG3 GLU- 64 1836 3 -0.411 CG GLU- 50 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 2464 1 -0.126 HG2 GLU- 64 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 2617 3 9.922 CG1 ILE 29 2618 2 -0.559 HG13 ILE 29 2618 3 9.813 CG1 ILE 29 2643 3 -41.345 CA THR 46 2851 1 0.037 QG2 ILE 48 2941 2 0.032 QD2 LEU 90 3389 2 0.032 QD2 LEU 90 3496 3 9.835 CG1 ILE 29 3560 2 -0.200 HB3 GLU- 45 3580 2 -0.033 HB3 GLU- 75 3580 3 0.764 CB GLU- 75 3606 3 0.841 CB GLU- 75 3635 1 -0.033 HA PRO 31 3667 2 0.031 HB3 ASN 76 3670 2 0.031 HB3 ASN 76 3682 1 0.042 HN PHE 21 3721 1 0.032 QD1 LEU 23 3751 1 0.042 HN GLU- 18 3767 1 0.046 HG2 PRO 112 3805 2 0.033 QG2 ILE 48 3806 2 0.033 QG2 ILE 48 3861 3 -0.638 CG2 THR 24 3891 2 -0.080 HB3 GLU- 75 3891 3 -0.895 CB GLU- 75 3897 3 -41.345 CA THR 46 3898 3 -41.345 CA THR 46 3903 1 0.297 QE PHE 21 3926 1 0.030 HG13 ILE 48 3927 1 0.043 QG2 ILE 48 3931 2 -0.087 HB3 SER 49 3931 3 0.515 CB SER 49 3932 2 -0.087 HB3 SER 49 3932 3 0.515 CB SER 49 3933 2 -0.087 HB3 SER 49 3933 3 0.515 CB SER 49 3972 1 -0.031 HB ILE 101 3974 1 -0.031 HB ILE 101 3988 3 9.835 CG1 ILE 29 3989 2 -0.559 HG13 ILE 29 3989 3 9.813 CG1 ILE 29 3990 2 -0.559 HG13 ILE 29 3990 3 9.813 CG1 ILE 29 3991 3 9.922 CG1 ILE 29 3992 3 9.922 CG1 ILE 29 3993 1 -0.588 HG13 ILE 29 3993 3 9.922 CG1 ILE 29 3994 1 -0.563 HG13 ILE 29 3994 2 -0.559 HG13 ILE 29 3994 3 9.813 CG1 ILE 29 3995 2 -0.559 HG13 ILE 29 3995 3 9.813 CG1 ILE 29 3996 1 -0.576 HG13 ILE 29 3997 3 9.922 CG1 ILE 29 117 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_25 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_25 *** 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_25.peaks" read, 1152 peaks, 776 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 GLU- 18 1.773 1.748 0.033 2 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 HA SER 49 4.231 4.206 0.038 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 GLU- 50 2.375 1.710 0.665 1 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.215 2.224 0.581 3 HA LYS+ 63 4.101 4.066 0.044 2 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 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 VAL 80 3.454 3.427 0.037 3 HG3 LYS+ 81 1.357 1.329 0.051 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 2.185 0.262 3 HN LYS+ 117 8.199 8.203 0.032 15 25 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 23 2 1.510 HN VAL 65 23 3 11.289 N VAL 65 37 1 -0.041 HA ILE 68 71 1 -0.032 HA MET 97 90 1 -0.202 HB3 PRO 35 171 1 -0.032 HB3 TRP 51 200 1 -0.033 HB3 GLU- 18 281 1 -0.069 HB3 GLU- 75 345 1 -0.262 HG2 PRO 112 347 1 -0.035 HG2 PRO 112 349 1 0.130 HG2 PRO 112 364 2 -0.032 HN LYS+ 117 393 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 68 727 1 -0.665 HB3 GLU- 50 732 1 -0.082 HB3 SER 49 800 1 -0.032 HB THR 24 921 1 -0.087 HB3 SER 49 952 1 0.032 QG2 ILE 48 1078 1 -0.084 HA SER 69 1114 1 0.581 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 1272 1 -0.038 HA SER 49 1279 1 -0.037 HA VAL 80 1280 1 -0.051 HG3 LYS+ 81 32 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_24 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_24 Peak list "c13no_ar_24.peaks" read, 244 peaks, 86 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 21 2.724 2.755 0.031 1 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 300 1 0.031 HB3 PHE 21 1 deviations larger than tolerance. - at3g01050: read prot ./at3g01050_final.prot Chemical shift list "./at3g01050_final.prot" read, 1164 chemical shifts. - at3g01050: read peaks ./c13no_25.peaks assigned integrated Peak list "./c13no_25.peaks" read, 1322 peaks, 1322 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 1322 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QG2 VAL 13 0.844 0.839 0.030 10 HG3 GLN 16 2.205 2.217 0.032 2 HN GLU- 18 8.482 8.502 0.042 6 HB3 GLU- 18 1.773 1.768 0.036 9 HE3 LYS+ 20 2.742 2.757 0.031 7 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 QE PHE 21 7.040 7.045 0.297 9 QD1 LEU 23 0.586 0.586 0.032 33 CG2 THR 24 23.087 23.106 0.650 9 CG1 ILE 29 17.149 26.984 9.922 11 HG13 ILE 29 1.552 0.993 0.588 8 HA PRO 31 4.995 4.978 0.033 4 HB3 PRO 35 2.306 2.300 0.227 4 HB3 GLU- 45 2.237 2.239 0.200 9 CA THR 46 67.682 26.337 41.345 3 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.023 63.538 0.515 4 HB3 SER 49 4.148 4.061 0.087 4 CG GLU- 50 37.014 36.708 0.411 3 HA1 GLY 58 2.215 2.225 0.954 8 HB2 PRO 59 1.831 1.823 0.031 2 QG2 THR 61 1.118 1.111 0.036 8 HG2 GLU- 64 2.302 2.279 0.126 6 HG3 GLU- 64 2.027 2.056 0.251 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 17 HB ILE 101 2.070 2.064 0.031 12 HA ALA 103 4.535 4.545 0.033 3 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 2.259 0.362 11 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 40 shifts with spread larger than tolerance. - at3g01050: caliba bb=3.0E+06 dmax=5.5 Calibration class: backbone 337 of 1322 peaks, 337 of 1322 assignments selected. Calibration function: 3.00E+06 * 1/d**6 292 upper limits added, 1 at lower, 0 at upper limit, average 3.42 A. Calibration class: side-chain 454 of 1322 peaks, 454 of 1322 assignments selected. 454 of 1322 peaks, 454 of 1322 assignments selected. Calibration function: 5.21E+05 * 1/d**4 318 upper limits added, 29 at lower, 18 at upper limit, average 3.95 A. Calibration class: methyl 531 of 1322 peaks, 531 of 1322 assignments selected. Calibration function: 1.74E+05 * 1/d**4 479 upper limits added, 6 at lower, 14 at upper limit, average 5.00 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1089 upper limits, 1089 assignments. - at3g01050: distance delete 1089 distance constraints deleted. - at3g01050: read peaks ./n15no_25.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. *** WARNING: Assignment of peak 1238 not found in chemical shift list. Peak list "./n15no_25.peaks" read, 776 peaks, 776 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 776 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HB3 GLU- 18 1.773 1.748 0.033 2 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 HA SER 49 4.231 4.206 0.038 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 GLU- 50 2.375 1.710 0.665 1 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.215 2.224 0.581 3 HA LYS+ 63 4.101 4.066 0.044 2 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 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 VAL 80 3.454 3.427 0.037 3 HG3 LYS+ 81 1.357 1.329 0.051 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 2.185 0.262 3 HN LYS+ 117 8.199 8.203 0.032 15 25 shifts with spread larger than tolerance. - at3g01050: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 550 of 776 peaks, 550 of 776 assignments selected. Calibration function: 6.00E+06 * 1/d**6 436 upper limits added, 0 at lower, 0 at upper limit, average 3.66 A. Calibration class: side-chain 128 of 776 peaks, 128 of 776 assignments selected. 128 of 776 peaks, 128 of 776 assignments selected. Calibration function: 1.04E+06 * 1/d**4 118 upper limits added, 5 at lower, 30 at upper limit, average 4.92 A. Calibration class: methyl 98 of 776 peaks, 98 of 776 assignments selected. Calibration function: 3.47E+05 * 1/d**4 98 upper limits added, 0 at lower, 14 at upper limit, average 5.65 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 652 upper limits, 652 assignments. - at3g01050: distance delete 652 distance constraints deleted. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HB3 GLU- 18 1.773 1.748 0.033 2 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 HA SER 49 4.231 4.206 0.038 2 HB3 SER 49 4.148 4.063 0.087 2 HB3 GLU- 50 2.375 1.710 0.665 1 HB3 TRP 51 3.055 3.023 0.032 1 HA1 GLY 58 2.215 2.224 0.581 3 HA LYS+ 63 4.101 4.066 0.044 2 N VAL 65 118.564 118.564 11.289 7 HN VAL 65 7.566 7.567 1.510 9 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 VAL 80 3.454 3.427 0.037 3 HG3 LYS+ 81 1.357 1.329 0.051 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 2.185 0.262 3 HN LYS+ 117 8.199 8.203 0.032 15 25 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar_24.peaks assigned integrated Peak list "./c13no_ar_24.peaks" read, 86 peaks, 86 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 86 peaks set. - at3g01050: caliba bb=1.0E+07 dmax=6.0 Calibration class: backbone 1 of 86 peaks, 1 of 86 assignments selected. Calibration function: 1.00E+07 * 1/d**6 0 upper limits added. Calibration class: side-chain 63 of 86 peaks, 63 of 86 assignments selected. 63 of 86 peaks, 63 of 86 assignments selected. Calibration function: 1.74E+06 * 1/d**4 50 upper limits added, 0 at lower, 30 at upper limit, average 7.36 A. Calibration class: methyl 22 of 86 peaks, 22 of 86 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, 72 upper limits, 72 assignments. - at3g01050: distance delete 72 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1089 upper limits, 1089 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 652 upper limits, 652 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 72 upper limits, 72 assignments. - at3g01050: distance modify Number of modified constraints: 928 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 928 upper limits, 928 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 251 274 155 248 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 41 s, f = 4.30988. Structure annealed in 41 s, f = 4.02251. Structure annealed in 40 s, f = 11.0838. Structure annealed in 41 s, f = 3.95799. Structure annealed in 40 s, f = 2.75379. Structure annealed in 42 s, f = 4.25523. Structure annealed in 41 s, f = 52.7964. Structure annealed in 41 s, f = 4.07884. Structure annealed in 41 s, f = 12.3237. Structure annealed in 40 s, f = 2.82562. Structure annealed in 40 s, f = 2.79717. Structure annealed in 43 s, f = 4.28671. Structure annealed in 40 s, f = 11.8249. Structure annealed in 42 s, f = 4.69413. Structure annealed in 41 s, f = 4.30700. Structure annealed in 41 s, f = 3.18085. Structure annealed in 41 s, f = 2.76933. Structure annealed in 41 s, f = 6.88456. Structure annealed in 41 s, f = 4.15255. Structure annealed in 42 s, f = 2.65997. Structure annealed in 40 s, f = 4.66599. Structure annealed in 40 s, f = 10.5439. Structure annealed in 41 s, f = 5.20649. Structure annealed in 41 s, f = 27.7873. Structure annealed in 41 s, f = 5.60268. Structure annealed in 40 s, f = 3.30963. Structure annealed in 42 s, f = 45.9025. Structure annealed in 41 s, f = 3.86220. Structure annealed in 41 s, f = 4.07822. Structure annealed in 41 s, f = 21.3916. Structure annealed in 41 s, f = 2.65205. Structure annealed in 43 s, f = 4.86775. Structure annealed in 41 s, f = 2.84901. Structure annealed in 42 s, f = 6.46437. Structure annealed in 41 s, f = 54.9228. Structure annealed in 41 s, f = 6.10322. Structure annealed in 41 s, f = 8.70667. Structure annealed in 40 s, f = 4.04554. Structure annealed in 43 s, f = 32.8320. Structure annealed in 41 s, f = 2.39282. Structure annealed in 41 s, f = 34.2714. Structure annealed in 40 s, f = 4.20754. Structure annealed in 41 s, f = 4.37195. Structure annealed in 42 s, f = 5.69552. Structure annealed in 41 s, f = 4.25952. Structure annealed in 42 s, f = 12.6447. Structure annealed in 40 s, f = 2.89022. Structure annealed in 41 s, f = 2.42748. Structure annealed in 41 s, f = 52.4828. Structure annealed in 41 s, f = 4.29871. Structure annealed in 42 s, f = 29.4489. Structure annealed in 41 s, f = 3.61961. Structure annealed in 41 s, f = 5.74733. Structure annealed in 41 s, f = 2.34218. Structure annealed in 41 s, f = 4.58493. Structure annealed in 41 s, f = 2.48183. Structure annealed in 40 s, f = 3.40601. Structure annealed in 41 s, f = 5.52481. Structure annealed in 41 s, f = 4.00465. Structure annealed in 41 s, f = 2.92458. Structure annealed in 41 s, f = 2.94814. Structure annealed in 40 s, f = 3.34014. Structure annealed in 42 s, f = 50.1961. Structure annealed in 40 s, f = 2.68797. Structure annealed in 41 s, f = 3.33015. Structure annealed in 41 s, f = 5.29789. Structure annealed in 40 s, f = 5.42566. Structure annealed in 40 s, f = 5.44363. Structure annealed in 41 s, f = 4.19311. Structure annealed in 41 s, f = 5.58739. Structure annealed in 42 s, f = 43.9777. Structure annealed in 40 s, f = 3.92052. Structure annealed in 41 s, f = 5.60953. Structure annealed in 41 s, f = 2.38534. Structure annealed in 41 s, f = 3.13900. Structure annealed in 40 s, f = 2.98965. Structure annealed in 42 s, f = 56.2004. Structure annealed in 41 s, f = 3.95555. Structure annealed in 41 s, f = 4.06266. Structure annealed in 41 s, f = 7.29670. Structure annealed in 41 s, f = 23.0028. Structure annealed in 42 s, f = 52.5194. Structure annealed in 40 s, f = 2.81498. Structure annealed in 42 s, f = 24.1208. Structure annealed in 41 s, f = 3.55937. Structure annealed in 41 s, f = 5.70171. Structure annealed in 40 s, f = 2.42172. Structure annealed in 40 s, f = 2.70162. Structure annealed in 41 s, f = 2.21869. Structure annealed in 42 s, f = 5.59675. Structure annealed in 40 s, f = 3.82096. Structure annealed in 41 s, f = 34.7778. Structure annealed in 40 s, f = 3.93947. Structure annealed in 41 s, f = 2.53397. Structure annealed in 41 s, f = 56.2776. Structure annealed in 42 s, f = 42.3629. Structure annealed in 41 s, f = 2.82995. Structure annealed in 41 s, f = 6.66876. Structure annealed in 41 s, f = 4.45914. Structure annealed in 42 s, f = 4.54409. 100 structures finished in 1035 s (10 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 2.22 11 7.6 0.47 0 3.6 0.14 1 31.2 5.21 2 2.34 14 7.0 0.54 0 2.3 0.18 0 31.8 3.47 3 2.39 11 7.5 0.54 0 2.8 0.16 1 40.4 6.33 4 2.39 12 8.3 0.50 0 3.1 0.14 1 41.4 5.59 5 2.42 15 8.0 0.46 0 2.7 0.13 1 35.2 6.83 6 2.43 15 8.3 0.50 0 2.8 0.14 1 44.1 5.79 7 2.48 14 8.1 0.48 0 3.4 0.17 2 55.8 5.63 8 2.53 16 8.5 0.49 0 2.8 0.13 1 38.3 5.44 9 2.65 14 8.3 0.45 0 3.7 0.18 1 46.2 6.07 10 2.66 14 8.6 0.50 1 3.0 0.24 1 39.9 5.75 11 2.69 12 8.4 0.52 1 3.6 0.28 1 53.5 5.49 12 2.70 13 8.1 0.57 0 2.9 0.17 2 43.7 6.60 13 2.75 15 9.4 0.47 0 3.1 0.13 1 54.7 6.49 14 2.77 17 9.3 0.52 0 4.2 0.15 1 47.4 5.79 15 2.80 12 8.7 0.77 0 3.2 0.12 0 49.9 4.95 16 2.81 18 9.6 0.50 0 3.9 0.15 1 47.3 5.20 17 2.83 17 9.1 0.55 0 2.5 0.16 1 37.3 5.58 18 2.83 14 9.0 0.54 0 2.8 0.17 0 28.1 4.74 19 2.85 13 8.2 0.52 0 3.4 0.19 1 46.5 5.56 20 2.89 16 8.9 0.57 0 3.7 0.15 1 38.4 5.20 Ave 2.62 14 8.4 0.52 0 3.2 0.16 1 42.6 5.58 +/- 0.20 2 0.6 0.07 0 0.5 0.04 0 7.6 0.72 Min 2.22 11 7.0 0.45 0 2.3 0.12 0 28.1 3.47 Max 2.89 18 9.6 0.77 1 4.2 0.28 2 55.8 6.83 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. - at3g01050: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 71 19 9 2 (GLU- 12, ASP- 36) 2 70 23 7 1 (LYS+ 120) 3 69 24 6 2 (ASP- 36, LYS+ 120) 4 67 23 9 2 (LYS+ 117, MET 118) 5 67 21 12 1 (ASP- 36) 6 70 21 7 3 (ASN 15, LYS+ 110, LYS+ 111) 7 70 23 7 1 (LYS+ 111) 8 70 23 6 2 (ASP- 36, SER 88) 9 70 20 9 2 (ASP- 36, ASN 57) 10 64 28 8 1 (ASP- 36) 11 74 16 10 1 (ASP- 36) 12 67 20 10 4 (GLU- 12, GLU- 107, LYS+ 117, CYS 121) 13 67 16 14 4 (GLU- 107, LYS+ 111, LYS+ 113, LYS+ 117) 14 68 18 11 4 (ASP- 36, SER 77, SER 88, ASN 119) 15 69 20 10 2 (ASN 15, ASP- 36) 16 66 16 14 5 (GLU- 12, ASP- 36, LYS+ 55, LYS+ 111, ASP- 115) 17 69 25 7 0 18 64 26 8 3 (LYS+ 78, SER 88, GLU- 107) 19 70 20 7 4 (ALA 11, GLU- 12, ASP- 36, LYS+ 55) 20 65 24 8 4 (ASP- 36, LYS+ 113, ASP- 115, CYS 121) all 68% 21% 9% 2% Postscript file "ramachandran.ps" written. cyana>