Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 14-Dec-2005 00:19:02 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... done ___________________________________________________________________ CYANA 2.1 (intel-lam) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ GLY 24 H QA SER 25 H HA QB PHE 26 HZ MET 35 HB2 HG2 LEU 36 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 QG QD PHE 53 HZ ARG 54 HG2 LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG TYR 60 HB2 QE PRO 61 QB QG QD CYS 62 HG GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LEU 76 QD1 SER 81 QB GLU 83 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 LYS 110 HD2 HE2 LYS 114 QG HE2 TYR 116 HB2 MET 117 HB2 LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HE3 ASN 131 HA QB PHE 132 QE HZ GLU 134 HB2 TRP 135 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 HB2 HG2 HD2 HE2 LYS 141 HB2 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H QG1 SER 166 H HA QB HIS 167 H VAL 168 QG1 LEU 169 HG QD1 ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 187 missing chemical shifts, completeness 81.0%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 552. *** WARNING: Assignment of peak 1672 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2177 not found in chemical shift list. Peak list "n15no.peaks" read, 1855 peaks, 1395 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HG2 GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1417 0.005 0.006 0.353 0.020 36 0.030 2 1499 0.000 0.001 0.029 0.005 0 0.030 3 1499 0.002 0.011 0.276 0.054 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QD PHE 21 6.970 6.993 0.034 5 H ASP 28 7.909 7.935 0.033 8 HB2 PRO 29 2.052 2.099 0.047 1 HA ARG 38 4.477 4.505 0.033 2 QG1 VAL 43 1.002 0.992 0.048 5 QG2 VAL 43 0.786 0.865 0.158 2 HB2 GLN 51 1.756 1.661 0.095 1 HG2 GLN 51 1.645 1.713 0.122 4 HB2 LEU 59 0.922 0.952 0.032 2 QD TYR 60 7.106 7.252 0.146 1 QG2 ILE 63 0.270 0.296 0.034 4 QG1 VAL 75 0.748 0.786 0.038 1 QD2 LEU 76 0.716 0.745 0.038 2 HB2 ASP 88 2.631 2.812 0.353 2 HB3 ASP 88 2.964 2.817 0.314 2 HB2 ARG 104 2.526 2.548 0.032 4 HB2 ASP 106 2.757 2.789 0.036 2 HA SER 108 4.320 4.298 0.055 2 H GLU 109 8.025 8.048 0.034 15 HB3 LYS 110 1.838 1.868 0.031 2 HG2 LYS 110 1.359 1.391 0.032 1 QE TYR 116 6.573 6.601 0.038 2 H ILE 119 7.606 7.603 0.034 13 H PHE 127 7.142 7.191 0.049 1 QD PHE 132 7.345 7.361 0.030 4 HG3 LYS 136 1.213 1.269 0.056 1 HA LYS 140 3.304 3.340 0.045 3 HA LYS 142 4.218 4.260 0.043 2 HA ILE 144 3.682 3.711 0.037 4 HB3 PHE 147 2.867 2.911 0.044 1 HA ILE 150 3.791 3.820 0.032 2 31 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 100 1 0.032 HG2 LYS 110 154 1 0.038 QE TYR 116 182 1 0.030 QD PHE 132 243 1 -0.055 HA SER 108 416 1 0.047 HB2 PRO 29 429 1 0.036 HB2 ASP 106 446 1 0.032 HB2 ARG 104 480 1 0.032 HA ILE 150 600 1 0.033 HA ARG 38 667 1 0.034 QD PHE 21 684 1 0.038 QD2 LEU 76 810 1 0.044 HB3 PHE 147 829 1 0.038 QG1 VAL 75 1128 1 0.353 HB2 ASP 88 1133 1 -0.314 HB3 ASP 88 1170 1 0.122 HG2 GLN 51 1241 1 0.036 HA LYS 140 1328 1 0.033 H ASP 28 1370 1 -0.034 H ILE 119 1771 1 0.034 H GLU 109 1853 1 -0.095 HB2 GLN 51 1854 1 0.122 HG2 GLN 51 1909 1 0.049 H PHE 127 1960 1 0.035 HA ILE 144 1990 1 0.032 HB2 LEU 59 2031 1 0.031 HB3 LYS 110 2047 1 -0.048 QG1 VAL 43 2110 1 0.043 HA LYS 142 2113 1 0.045 HA LYS 140 2114 1 0.040 HA LYS 142 2115 1 0.037 HA ILE 144 2117 1 0.056 HG3 LYS 136 2149 1 0.033 H GLU 109 2157 1 0.146 QD TYR 60 2160 1 0.158 QG2 VAL 43 2194 1 0.034 QG2 ILE 63 36 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Inconsistent heavy atom assignment for peak 247. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2180. *** WARNING: Inconsistent heavy atom assignment for peak 2181. *** WARNING: Inconsistent heavy atom assignment for peak 3190. *** WARNING: Inconsistent heavy atom assignment for peak 3191. *** WARNING: Inconsistent heavy atom assignment for peak 3193. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4599. *** WARNING: Assignment of peak 4644 not found in chemical shift list. Peak list "c13no.peaks" read, 3501 peaks, 2718 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2743 0.003 0.003 0.519 0.032 58 0.030 2 2982 -0.003 -0.005 0.519 0.024 21 0.030 3 2982 0.000 -0.023 0.479 0.091 26 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 LEU 17 1.119 1.127 0.034 15 QG2 VAL 20 0.767 0.769 0.033 11 QE PHE 21 6.824 7.295 0.471 1 H PHE 26 7.888 7.893 0.046 3 H ASP 28 7.909 7.938 0.033 2 HA PRO 29 4.222 4.233 0.036 17 HB2 PRO 29 2.052 2.068 0.040 9 CG ARG 38 26.329 26.329 0.363 12 QG2 THR 39 1.295 1.290 0.031 19 HD2 PRO 40 3.619 3.619 0.045 14 QG2 VAL 43 0.786 0.936 0.162 2 HA PRO 48 4.791 4.809 0.038 6 HD3 PRO 48 4.053 4.060 0.045 11 HG2 GLN 51 1.645 1.645 0.112 9 HG3 GLN 51 1.908 1.908 0.031 10 QD TYR 60 7.106 7.191 0.140 2 HB2 CYS 62 2.920 2.917 0.030 8 HB2 SER 66 3.730 3.734 0.034 9 HB3 GLU 70 1.653 1.656 0.352 9 HA3 GLY 73 4.570 4.576 0.038 6 QG1 VAL 75 0.748 0.753 0.033 17 HB2 MET 77 2.027 1.860 0.167 2 HB3 MET 77 1.918 1.860 0.086 4 QG1 VAL 79 0.976 0.962 0.033 10 HB3 LEU 84 1.131 1.130 0.031 18 HG LEU 84 1.445 1.420 0.049 6 HA LEU 87 3.758 3.750 0.031 15 HB2 ASP 88 2.631 2.638 0.332 4 QB ALA 89 1.532 1.520 0.032 16 CB ASN 93 39.052 38.750 0.302 14 HB2 ASN 93 2.864 2.866 0.105 8 HB3 ASN 93 2.955 2.961 0.089 8 HA TYR 95 5.378 4.859 0.519 11 HB3 GLU 96 1.853 1.853 0.032 7 HG3 GLU 96 2.190 2.193 0.054 7 H GLU 109 8.025 8.054 0.032 5 HE3 LYS 110 2.932 2.959 0.044 3 HA TRP 118 4.754 4.752 0.077 3 HB3 TRP 118 3.334 3.333 0.036 9 H ILE 119 7.606 7.600 0.035 9 HB ILE 119 1.281 1.280 0.030 9 CA ASP 125 55.364 55.786 0.422 2 HA ASP 125 4.528 4.501 0.033 4 H PHE 127 7.142 7.141 0.047 4 HG3 LYS 136 1.213 1.268 0.055 1 HA LYS 140 3.304 3.308 0.037 8 HD3 LYS 141 1.686 1.712 0.031 2 CA PHE 143 62.908 62.584 0.324 6 HG13 ILE 144 2.005 2.005 0.037 10 HA GLU 145 4.018 4.016 0.030 7 HG2 GLU 145 2.332 2.255 0.086 4 HB2 PHE 147 2.965 2.862 0.208 2 QD PHE 147 6.961 6.971 0.337 6 QE PHE 147 7.297 7.320 0.030 3 HE3 LYS 148 3.013 2.992 0.041 2 CG LYS 155 25.837 25.358 0.479 3 56 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 115 1 -0.033 QG2 VAL 20 167 1 0.036 HA PRO 29 477 1 0.038 HA3 GLY 73 730 1 0.045 HD3 PRO 48 922 1 -0.036 HB3 TRP 118 922 2 -0.077 HA TRP 118 948 1 0.047 H PHE 127 994 1 0.055 HG3 LYS 136 1116 1 -0.089 HB3 ASN 93 1116 2 -0.089 HB3 ASN 93 1116 3 -0.302 CB ASN 93 1217 2 -0.041 HE3 LYS 148 1552 1 0.038 HA PRO 48 1584 1 0.033 H ASP 28 1729 1 0.471 QE PHE 21 1790 1 -0.058 HB3 MET 77 1790 2 -0.058 HB3 MET 77 1844 1 -0.032 QB ALA 89 1899 2 -0.519 HA TYR 95 1900 2 -0.519 HA TYR 95 1901 2 -0.519 HA TYR 95 1971 1 0.138 QG2 VAL 43 1998 1 -0.519 HA TYR 95 2001 1 0.030 HB ILE 119 2029 1 -0.519 HA TYR 95 2162 1 0.112 HG2 GLN 51 2216 1 0.030 HB2 CYS 62 2298 2 0.332 HB2 ASP 88 2384 1 0.140 QD TYR 60 2830 1 -0.519 HA TYR 95 2830 2 -0.519 HA TYR 95 2839 1 0.162 QG2 VAL 43 3053 1 0.040 HB2 PRO 29 3080 3 0.363 CG ARG 38 3201 1 -0.519 HA TYR 95 3351 1 0.337 QD PHE 147 3527 1 0.030 HA GLU 145 3675 2 -0.049 HG LEU 84 3685 1 -0.035 H ILE 119 3729 1 0.044 HE3 LYS 110 3765 1 0.045 HD2 PRO 40 3782 1 0.034 HB2 LEU 17 3856 1 0.031 HD3 LYS 141 3861 1 0.037 HG13 ILE 144 3882 1 0.031 HB3 LEU 84 3890 2 -0.167 HB2 MET 77 3892 3 -0.324 CA PHE 143 3893 3 -0.324 CA PHE 143 3894 3 -0.324 CA PHE 143 3895 3 -0.324 CA PHE 143 3896 3 -0.324 CA PHE 143 3897 3 -0.324 CA PHE 143 3909 1 0.046 H PHE 26 3912 1 -0.519 HA TYR 95 3913 1 -0.519 HA TYR 95 3964 2 -0.033 HA ASP 125 3964 3 0.422 CA ASP 125 3965 2 -0.033 HA ASP 125 3965 3 0.422 CA ASP 125 4019 1 0.033 QG1 VAL 79 4048 1 0.033 QG1 VAL 75 4093 2 -0.208 HB2 PHE 147 4099 3 -0.302 CB ASN 93 4104 1 0.105 HB2 ASN 93 4104 2 0.097 HB2 ASN 93 4104 3 -0.302 CB ASN 93 4106 3 -0.302 CB ASN 93 4109 3 -0.302 CB ASN 93 4112 3 -0.302 CB ASN 93 4113 3 -0.302 CB ASN 93 4114 3 -0.302 CB ASN 93 4115 3 -0.302 CB ASN 93 4116 3 -0.302 CB ASN 93 4117 3 -0.302 CB ASN 93 4118 3 -0.302 CB ASN 93 4119 3 -0.302 CB ASN 93 4120 3 -0.302 CB ASN 93 4127 1 0.037 HA LYS 140 4138 1 0.034 HB2 SER 66 4149 1 0.032 H GLU 109 4150 1 0.032 H GLU 109 4166 1 -0.047 HG3 GLU 96 4201 1 0.030 QE PHE 147 4218 1 0.031 HG3 GLN 51 4223 1 0.034 HB2 SER 66 4306 2 -0.077 HG2 GLU 145 4307 2 -0.077 HG2 GLU 145 4308 1 -0.086 HG2 GLU 145 4308 2 -0.077 HG2 GLU 145 4311 1 -0.054 HG3 GLU 96 4312 1 0.032 HB3 GLU 96 4313 1 0.032 HB3 GLU 96 4314 1 -0.047 HG3 GLU 96 4316 1 0.031 HA LEU 87 4412 2 0.352 HB3 GLU 70 4418 1 0.041 HB3 GLU 70 4437 2 0.086 HB3 MET 77 4438 2 -0.167 HB2 MET 77 4477 3 -0.479 CG LYS 155 4478 3 -0.479 CG LYS 155 4481 3 -0.479 CG LYS 155 4549 1 0.031 QG2 THR 39 4550 1 0.031 QG2 THR 39 4638 1 -0.519 HA TYR 95 105 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 413. *** WARNING: Inconsistent heavy atom assignment for peak 414. *** WARNING: Inconsistent heavy atom assignment for peak 415. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 684. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 761. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 570 peaks, 247 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 251 0.005 0.006 0.479 0.035 8 0.030 2 282 -0.005 -0.004 0.141 0.017 3 0.030 3 282 0.000 -0.038 3.655 0.377 3 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QE PHE 21 6.824 6.820 0.479 7 QD TYR 60 7.106 7.247 0.141 4 CD1 TYR 60 135.187 131.532 3.655 3 HG LEU 87 1.524 1.493 0.031 1 HA TRP 118 4.754 4.675 0.079 1 HB3 ASP 123 3.097 3.066 0.031 1 HB3 TRP 130 3.086 3.116 0.030 1 HB3 PHE 147 2.867 2.911 0.044 1 QD1 ILE 150 0.872 0.901 0.030 2 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 313 1 0.030 HB3 TRP 130 735 1 -0.031 HB3 ASP 123 743 1 0.044 HB3 PHE 147 745 1 0.479 QE PHE 21 774 1 -0.031 HG LEU 87 791 1 0.030 QD1 ILE 150 804 2 0.141 QD TYR 60 804 3 -3.655 CD1 TYR 60 805 1 0.140 QD TYR 60 805 2 0.141 QD TYR 60 805 3 -3.655 CD1 TYR 60 807 2 0.141 QD TYR 60 807 3 -3.655 CD1 TYR 60 14 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: 32.96 27.95 5.01 0.999 0.001 trans PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: 32.24 27.95 4.30 1.000 0.000 trans PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 10 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 11 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 9 s, f = 5.33198. Structure minimized in 10 s, f = 4.60211. Structure minimized in 10 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 9 s, f = 3.68993. Structure minimized in 9 s, f = 4.11759. Structure minimized in 9 s, f = 3.83712. Structure minimized in 8 s, f = 2.02048. Structure minimized in 12 s, f = 5.51905. Structure minimized in 8 s, f = 3.25900. Structure minimized in 9 s, f = 4.14591. Structure minimized in 11 s, f = 4.16823. Structure minimized in 8 s, f = 4.04143. Structure minimized in 9 s, f = 4.26790. Structure minimized in 11 s, f = 3.50322. Structure minimized in 8 s, f = 4.14277. Structure minimized in 8 s, f = 3.90838. Structure minimized in 9 s, f = 5.69480. Structure minimized in 9 s, f = 2.75139. Structure minimized in 12 s, f = 5.95742. Structure minimized in 9 s, f = 6.19448. Structure minimized in 8 s, f = 7.10773. Structure minimized in 8 s, f = 7.48382. Structure minimized in 9 s, f = 4.90858. Structure minimized in 10 s, f = 10.0391. Structure minimized in 10 s, f = 4.57955. Structure minimized in 10 s, f = 3.60227. Structure minimized in 9 s, f = 2.80180. Structure minimized in 9 s, f = 4.18223. Structure minimized in 9 s, f = 4.80292. Structure minimized in 9 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 8 s, f = 5.63891. Structure minimized in 8 s, f = 2.86160. Structure minimized in 11 s, f = 1.96088. Structure minimized in 10 s, f = 5.42348. Structure minimized in 11 s, f = 3.79031. Structure minimized in 10 s, f = 3.12724. Structure minimized in 8 s, f = 3.88168. Structure minimized in 6 s, f = 4.20298. Structure minimized in 8 s, f = 3.88881. Structure minimized in 10 s, f = 3.40429. Structure minimized in 10 s, f = 6.32657. Structure minimized in 10 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 8 s, f = 2.30968. Structure minimized in 7 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 9 s, f = 5.06285. Structure minimized in 9 s, f = 4.48616. Structure minimized in 9 s, f = 3.88759. Structure minimized in 12 s, f = 7.27520. Structure minimized in 9 s, f = 4.28078. Structure minimized in 10 s, f = 3.78410. Structure minimized in 10 s, f = 3.52276. Structure minimized in 9 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 8 s, f = 3.64068. Structure minimized in 10 s, f = 3.80486. Structure minimized in 11 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 10 s, f = 4.92435. Structure minimized in 9 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 8 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 10 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 11 s, f = 2.94558. Structure minimized in 10 s, f = 4.54414. Structure minimized in 10 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 8 s, f = 4.88813. Structure minimized in 9 s, f = 4.56369. 100 structures finished in 126 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27674 distance constraints added. - noeassign: distance select "** level=0" 8829 of 27674 distance constraints, 8829 of 27674 assignments selected. - noeassign: distance select "+ ** limit=..5.0 level=1" 10093 of 27674 distance constraints, 10093 of 27674 assignments selected. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 10093 upper limits, 10093 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720 peaks=n15no,c13no,c13ar format= constant= dref=4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 552. *** WARNING: Assignment of peak 1672 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2177 not found in chemical shift list. Peak list "n15no.peaks" read, 1855 peaks, 1395 assignments. - calibration: peaks select "** list=1" 1855 of 1855 peaks, 1855 of 1855 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1855 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1855 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 204 11.0% 3.00-3.99 A: 808 43.6% 4.00-4.99 A: 770 41.5% 5.00-5.99 A: 72 3.9% 6.00- A: 0 0.0% All: 1855 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Inconsistent heavy atom assignment for peak 247. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2180. *** WARNING: Inconsistent heavy atom assignment for peak 2181. *** WARNING: Inconsistent heavy atom assignment for peak 3190. *** WARNING: Inconsistent heavy atom assignment for peak 3191. *** WARNING: Inconsistent heavy atom assignment for peak 3193. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4599. *** WARNING: Assignment of peak 4644 not found in chemical shift list. Peak list "c13no.peaks" read, 3501 peaks, 2718 assignments. - calibration: peaks select "** list=2" 3501 of 5356 peaks, 3501 of 5356 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3501 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3501 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1408 40.2% 4.00-4.99 A: 1383 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3501 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 413. *** WARNING: Inconsistent heavy atom assignment for peak 414. *** WARNING: Inconsistent heavy atom assignment for peak 415. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 684. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 761. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 570 peaks, 247 assignments. - calibration: peaks select "** list=3" 570 of 5926 peaks, 570 of 5926 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 570 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% - calibration: peaks select ** 5926 of 5926 peaks, 5926 of 5926 assignments selected. - noeassign: peaks select none 0 of 5926 peaks, 0 of 5926 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5926 peaks deleted. - noeassign: peaks select "! *, *" 5926 of 5926 peaks, 5926 of 5926 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 4100 upper limits added, 17/13 at lower/upper bound, average 3.98 A. - noeassign: distance unique 254 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 1102 of 3846 distance constraints, 3089 of 9168 assignments selected. - noeassign: distance combine sort=individual equal 1102 constraints: 2 unchanged, 1100 combined, 0 deleted. - noeassign: distance select "*, *" 3846 of 3846 distance constraints, 12253 of 12253 assignments selected. - noeassign: distance multiple 1041 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2805 upper limits, 10236 assignments. - noeassign: caltab Distance bounds: -2.99 A: 104 3.7% 3.00-3.99 A: 1784 63.6% 4.00-4.99 A: 872 31.1% 5.00-5.99 A: 45 1.6% 6.00- A: 0 0.0% All: 2805 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 2805 upper limits, 10236 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 129 s, f = 149.988. Structure annealed in 134 s, f = 398.498. Structure annealed in 132 s, f = 392.528. Structure annealed in 125 s, f = 231.480. Structure annealed in 136 s, f = 521.407. Structure annealed in 127 s, f = 167.193. Structure annealed in 125 s, f = 214.448. Structure annealed in 127 s, f = 179.808. Structure annealed in 124 s, f = 168.054. Structure annealed in 123 s, f = 156.570. Structure annealed in 126 s, f = 276.124. Structure annealed in 125 s, f = 218.499. Structure annealed in 131 s, f = 432.814. Structure annealed in 125 s, f = 133.775. Structure annealed in 128 s, f = 179.967. Structure annealed in 125 s, f = 205.123. Structure annealed in 126 s, f = 241.512. Structure annealed in 121 s, f = 143.841. Structure annealed in 130 s, f = 265.375. Structure annealed in 135 s, f = 532.501. Structure annealed in 126 s, f = 458.506. Structure annealed in 125 s, f = 303.730. Structure annealed in 129 s, f = 362.079. Structure annealed in 127 s, f = 161.808. Structure annealed in 131 s, f = 535.500. Structure annealed in 128 s, f = 167.030. Structure annealed in 120 s, f = 179.681. Structure annealed in 122 s, f = 227.254. Structure annealed in 122 s, f = 147.153. Structure annealed in 122 s, f = 171.722. Structure annealed in 121 s, f = 145.627. Structure annealed in 124 s, f = 240.683. Structure annealed in 124 s, f = 366.417. Structure annealed in 128 s, f = 167.637. Structure annealed in 129 s, f = 235.211. Structure annealed in 120 s, f = 141.111. Structure annealed in 123 s, f = 158.754. Structure annealed in 131 s, f = 653.802. Structure annealed in 123 s, f = 155.383. Structure annealed in 125 s, f = 198.841. Structure annealed in 132 s, f = 487.335. Structure annealed in 129 s, f = 428.001. Structure annealed in 130 s, f = 518.646. Structure annealed in 131 s, f = 129.536. Structure annealed in 132 s, f = 176.430. Structure annealed in 125 s, f = 178.397. Structure annealed in 127 s, f = 218.848. Structure annealed in 124 s, f = 181.470. Structure annealed in 126 s, f = 369.081. Structure annealed in 122 s, f = 160.492. Structure annealed in 126 s, f = 372.689. Structure annealed in 123 s, f = 145.065. Structure annealed in 142 s, f = 404.843. Structure annealed in 145 s, f = 424.665. Structure annealed in 124 s, f = 159.998. Structure annealed in 133 s, f = 538.487. Structure annealed in 124 s, f = 180.443. Structure annealed in 127 s, f = 446.689. Structure annealed in 126 s, f = 150.399. Structure annealed in 126 s, f = 534.742. Structure annealed in 128 s, f = 444.950. Structure annealed in 124 s, f = 212.646. Structure annealed in 137 s, f = 201.391. Structure annealed in 141 s, f = 164.102. Structure annealed in 122 s, f = 233.433. Structure annealed in 120 s, f = 136.374. Structure annealed in 123 s, f = 148.255. Structure annealed in 124 s, f = 177.469. Structure annealed in 122 s, f = 263.428. Structure annealed in 133 s, f = 272.761. Structure annealed in 145 s, f = 184.528. Structure annealed in 142 s, f = 150.827. Structure annealed in 127 s, f = 474.268. Structure annealed in 128 s, f = 460.893. Structure annealed in 122 s, f = 194.117. Structure annealed in 128 s, f = 169.362. Structure annealed in 120 s, f = 149.933. Structure annealed in 122 s, f = 156.244. Structure annealed in 143 s, f = 164.985. Structure annealed in 147 s, f = 200.491. Structure annealed in 131 s, f = 514.782. Structure annealed in 129 s, f = 477.607. Structure annealed in 123 s, f = 187.950. Structure annealed in 123 s, f = 232.124. Structure annealed in 121 s, f = 238.053. Structure annealed in 127 s, f = 258.545. Structure annealed in 144 s, f = 168.734. Structure annealed in 141 s, f = 125.689. Structure annealed in 126 s, f = 398.381. Structure annealed in 123 s, f = 147.114. Structure annealed in 129 s, f = 371.103. Structure annealed in 125 s, f = 217.088. Structure annealed in 129 s, f = 513.387. Structure annealed in 122 s, f = 212.852. Structure annealed in 143 s, f = 239.428. Structure annealed in 150 s, f = 438.640. Structure annealed in 121 s, f = 163.381. Structure annealed in 100 s, f = 180.222. Structure annealed in 123 s, f = 173.383. Structure annealed in 97 s, f = 220.832. 100 structures finished in 1639 s (16 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 125.69 5 0.0647 2.33 84 77.9 0.64 47 6.3716 24.83 2 129.54 5 0.0643 2.21 103 85.9 0.47 54 7.0528 37.88 3 133.78 2 0.0633 1.99 114 93.4 0.57 66 7.3704 35.81 4 136.37 2 0.0619 2.18 128 91.4 0.65 62 8.3528 40.29 5 141.11 5 0.0659 2.31 110 85.6 0.72 61 7.7821 44.82 6 143.84 4 0.0664 2.17 125 90.6 0.67 67 7.5774 32.00 7 145.07 1 0.0650 2.19 133 95.8 0.80 58 7.8675 35.59 8 145.63 6 0.0681 2.25 127 90.6 0.62 60 7.4419 37.06 9 147.11 6 0.0685 2.37 110 88.6 0.49 70 7.4501 29.94 10 147.15 4 0.0626 2.25 126 94.0 1.03 75 8.9138 39.06 11 148.25 5 0.0684 2.31 119 90.7 0.67 59 7.0764 33.83 12 149.93 4 0.0675 2.45 115 86.5 0.64 68 8.5915 51.62 13 149.99 5 0.0697 2.14 104 83.3 0.66 70 7.9621 37.09 14 150.40 4 0.0656 2.43 123 90.1 0.74 66 9.6754 71.12 15 150.83 5 0.0695 2.19 108 91.0 0.70 59 7.2858 29.75 16 155.38 3 0.0667 2.45 137 101.8 0.72 64 8.6759 51.09 17 156.24 5 0.0695 2.42 132 101.0 0.70 66 7.0809 32.42 18 156.57 3 0.0665 2.24 136 99.6 0.84 50 8.6358 50.98 19 158.75 4 0.0677 2.20 127 97.1 0.77 70 9.1156 43.02 20 160.00 3 0.0710 1.90 122 91.6 0.60 63 7.8719 39.93 Ave 146.58 4 0.0666 2.25 119 91.3 0.68 63 7.9076 39.91 +/- 9.20 1 0.0024 0.14 13 5.8 0.12 7 0.8087 10.09 Min 125.69 1 0.0619 1.90 84 77.9 0.47 47 6.3716 24.83 Max 160.00 6 0.0710 2.45 137 101.8 1.03 75 9.6754 71.12 Cut 1.50 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 1723 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 552. *** WARNING: Assignment of peak 1672 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2177 not found in chemical shift list. Peak list "n15no.peaks" read, 1855 peaks, 1395 assignments. 1855 of 1855 peaks, 1855 of 1855 assignments selected. Volume of 1855 peaks set. Calibration constant for peak list 1: 6.11E+06 Upper limit set for 1855 peaks. Distance bounds: -2.99 A: 204 11.0% 3.00-3.99 A: 808 43.6% 4.00-4.99 A: 770 41.5% 5.00-5.99 A: 72 3.9% 6.00- A: 0 0.0% All: 1855 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 247. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 254 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2180. *** WARNING: Inconsistent heavy atom assignment for peak 2181. *** WARNING: Inconsistent heavy atom assignment for peak 3190. *** WARNING: Inconsistent heavy atom assignment for peak 3191. *** WARNING: Inconsistent heavy atom assignment for peak 3193. *** WARNING: Assignment of peak 3211 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. *** WARNING: Assignment of peak 4062 not found in chemical shift list. *** WARNING: Assignment of peak 4066 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4599. *** WARNING: Assignment of peak 4644 not found in chemical shift list. Peak list "c13no.peaks" read, 3501 peaks, 2718 assignments. 3501 of 5356 peaks, 3501 of 5356 assignments selected. Volume of 3501 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3501 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1408 40.2% 4.00-4.99 A: 1383 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3501 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 107. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 304. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Inconsistent heavy atom assignment for peak 413. *** WARNING: Inconsistent heavy atom assignment for peak 414. *** WARNING: Inconsistent heavy atom assignment for peak 415. *** WARNING: Inconsistent heavy atom assignment for peak 481. *** WARNING: Inconsistent heavy atom assignment for peak 482. *** WARNING: Inconsistent heavy atom assignment for peak 483. *** WARNING: Inconsistent heavy atom assignment for peak 485. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 506. *** WARNING: Inconsistent heavy atom assignment for peak 519. *** WARNING: Inconsistent heavy atom assignment for peak 549. *** WARNING: Inconsistent heavy atom assignment for peak 550. *** WARNING: Inconsistent heavy atom assignment for peak 683. *** WARNING: Inconsistent heavy atom assignment for peak 684. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 728 not found in chemical shift list. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 757. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 761. *** WARNING: Inconsistent heavy atom assignment for peak 774. Peak list "c13ar.peaks" read, 570 peaks, 247 assignments. 570 of 5926 peaks, 570 of 5926 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5926 of 5926 peaks, 5926 of 5926 assignments selected. 0 of 5926 peaks, 0 of 5926 assignments selected. Assignment of 5926 peaks deleted. 5926 of 5926 peaks, 5926 of 5926 assignments selected. Distance constraint file "cycle1.upl" read, 2805 upper limits, 10236 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4246 upper limits added, 17/13 at lower/upper bound, average 3.98 A. 888 duplicate distance constraints deleted. 1037 of 3358 distance constraints, 1320 of 4391 assignments selected. 1037 constraints: 1 unchanged, 1036 combined, 0 deleted. 3358 of 3358 distance constraints, 5710 of 5710 assignments selected. 876 distance constraints deleted. Distance constraint file "cycle2.upl" written, 2482 upper limits, 4540 assignments. Distance bounds: -2.99 A: 106 4.3% 3.00-3.99 A: 1632 65.8% 4.00-4.99 A: 702 28.3% 5.00-5.99 A: 42 1.7% 6.00- A: 0 0.0% All: 2482 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 2482 upper limits, 4540 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Terminated