Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 14-Dec-2005 12:04:04 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 =================== NOE assignment cycle 2 =================== - 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. # *** WARNING: No upper limits from previous cycle read. - noeassign: read pdb cycle1.pdb PDB coordinate file "cycle1.pdb" read, 20 conformers. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. - noeassign: assign probability=p quality=0.0 violation=v elasticity=1.0..1.0 mat chfactor=matchfactor alignfactor=alignfactor confidence=1.0 - noeassign: peaks calibrate ** simple 4173 upper limits added, 18/12 at lower/upper bound, average 3.97 A. - noeassign: distance unique 911 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 975 of 3262 distance constraints, 1189 of 4146 assignments selected. - noeassign: distance combine sort=individual equal 975 constraints: 3 unchanged, 972 combined, 0 deleted. - noeassign: distance select "*, *" 3262 of 3262 distance constraints, 5330 of 5330 assignments selected. - noeassign: distance multiple 873 distance constraints deleted. - noeassign: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 2389 upper limits, 4196 assignments. - noeassign: caltab Distance bounds: -2.99 A: 109 4.6% 3.00-3.99 A: 1571 65.8% 4.00-4.99 A: 668 28.0% 5.00-5.99 A: 41 1.7% 6.00- A: 0 0.0% All: 2389 100.0% - noeassign: structcalc constraints=cycle2.upl,at5g39720.aco prefix=cycle2 - 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 cycle2.upl Distance constraint file "cycle2.upl" read, 2389 upper limits, 4196 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 83 s, f = 42.0775. Structure annealed in 84 s, f = 41.7787. Structure annealed in 88 s, f = 119.452. Structure annealed in 86 s, f = 61.8465. Structure annealed in 87 s, f = 51.6875. Structure annealed in 85 s, f = 41.1972. Structure annealed in 86 s, f = 49.9520. Structure annealed in 85 s, f = 50.0274. Structure annealed in 84 s, f = 46.5433. Structure annealed in 87 s, f = 74.2217. Structure annealed in 86 s, f = 47.4284. Structure annealed in 85 s, f = 53.0625. Structure annealed in 85 s, f = 48.4378. Structure annealed in 86 s, f = 57.8482. Structure annealed in 85 s, f = 48.1993. Structure annealed in 85 s, f = 43.8049. Structure annealed in 82 s, f = 52.4970. Structure annealed in 87 s, f = 56.0445. Structure annealed in 85 s, f = 46.3382. Structure annealed in 85 s, f = 52.6847. Structure annealed in 85 s, f = 51.3138. Structure annealed in 86 s, f = 42.8575. Structure annealed in 86 s, f = 44.7358. Structure annealed in 86 s, f = 256.664. Structure annealed in 85 s, f = 46.0211. Structure annealed in 84 s, f = 44.3528. Structure annealed in 86 s, f = 58.7460. Structure annealed in 83 s, f = 45.1857. Structure annealed in 86 s, f = 43.8274. Structure annealed in 86 s, f = 54.4011. Structure annealed in 86 s, f = 53.8802. Structure annealed in 84 s, f = 43.0761. Structure annealed in 84 s, f = 49.1232. Structure annealed in 85 s, f = 47.1355. Structure annealed in 86 s, f = 43.8338. Structure annealed in 85 s, f = 98.2033. Structure annealed in 86 s, f = 71.3622. Structure annealed in 84 s, f = 59.5852. Structure annealed in 86 s, f = 45.2434. Structure annealed in 86 s, f = 45.5577. Structure annealed in 85 s, f = 50.3643. Structure annealed in 80 s, f = 45.9862. Structure annealed in 87 s, f = 100.796. Structure annealed in 86 s, f = 72.7684. Structure annealed in 85 s, f = 57.5207. Structure annealed in 84 s, f = 71.4888. Structure annealed in 87 s, f = 89.8655. Structure annealed in 84 s, f = 55.0970. Structure annealed in 83 s, f = 50.4573. Structure annealed in 87 s, f = 178.197. Structure annealed in 86 s, f = 53.3119. Structure annealed in 84 s, f = 57.1031. Structure annealed in 86 s, f = 52.2450. Structure annealed in 87 s, f = 51.2780. Structure annealed in 85 s, f = 57.3679. Structure annealed in 85 s, f = 54.8902. Structure annealed in 83 s, f = 46.6284. Structure annealed in 84 s, f = 45.6382. Structure annealed in 84 s, f = 66.0373. Structure annealed in 82 s, f = 45.4931. Structure annealed in 84 s, f = 43.7476. Structure annealed in 89 s, f = 282.002. Structure annealed in 88 s, f = 106.348. Structure annealed in 85 s, f = 40.2932. Structure annealed in 85 s, f = 60.3711. Structure annealed in 90 s, f = 47.0521. Structure annealed in 81 s, f = 49.1829. Structure annealed in 86 s, f = 48.7292. Structure annealed in 84 s, f = 59.3102. Structure annealed in 87 s, f = 53.9594. Structure annealed in 91 s, f = 63.3690. Structure annealed in 86 s, f = 53.7304. Structure annealed in 84 s, f = 72.3653. Structure annealed in 84 s, f = 61.0228. Structure annealed in 96 s, f = 47.7828. Structure annealed in 84 s, f = 47.0083. Structure annealed in 83 s, f = 101.267. Structure annealed in 86 s, f = 74.6290. Structure annealed in 83 s, f = 60.4425. Structure annealed in 97 s, f = 58.5877. Structure annealed in 84 s, f = 40.3689. Structure annealed in 84 s, f = 49.8473. Structure annealed in 84 s, f = 50.6515. Structure annealed in 84 s, f = 43.0222. Structure annealed in 83 s, f = 91.9409. Structure annealed in 86 s, f = 45.6152. Structure annealed in 105 s, f = 188.112. Structure annealed in 101 s, f = 45.0147. Structure annealed in 84 s, f = 48.6778. Structure annealed in 84 s, f = 47.7689. Structure annealed in 84 s, f = 46.1314. Structure annealed in 85 s, f = 53.0667. Structure annealed in 85 s, f = 51.1882. Structure annealed in 85 s, f = 52.3846. Structure annealed in 102 s, f = 41.3724. Structure annealed in 101 s, f = 41.8924. Structure annealed in 82 s, f = 73.8435. Structure annealed in 83 s, f = 45.7862. Structure annealed in 86 s, f = 53.6962. Structure annealed in 85 s, f = 41.6689. 100 structures finished in 1113 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 40.29 5 0.0575 1.11 15 28.3 0.40 22 3.2604 18.63 2 40.37 3 0.0569 1.07 23 29.0 0.52 25 3.2442 13.25 3 41.20 4 0.0589 1.07 13 26.8 0.33 21 3.2680 15.22 4 41.37 4 0.0579 1.11 18 29.8 0.34 23 3.2421 14.98 5 41.67 6 0.0584 1.31 20 30.7 0.38 24 3.2817 15.56 6 41.78 5 0.0584 1.09 18 30.2 0.35 21 3.2358 16.87 7 41.89 6 0.0582 1.11 22 30.1 0.41 19 3.1914 16.97 8 42.08 4 0.0587 1.10 17 32.4 0.36 19 3.0890 14.52 9 42.91 6 0.0597 1.09 19 30.1 0.31 18 3.1240 15.47 10 43.02 4 0.0598 1.20 19 29.4 0.37 25 3.1701 13.87 11 43.08 3 0.0599 1.08 17 28.2 0.39 18 3.2135 17.20 12 43.75 3 0.0603 1.08 21 30.5 0.41 22 2.9463 13.55 13 43.80 7 0.0589 1.03 27 34.1 0.45 20 3.0083 14.52 14 43.83 4 0.0608 1.12 18 30.4 0.39 20 2.8912 16.12 15 43.83 5 0.0591 1.04 26 31.8 0.43 23 3.5074 19.06 16 44.35 5 0.0601 1.17 21 30.8 0.39 23 3.1421 14.35 17 44.74 4 0.0613 1.10 16 30.1 0.39 26 3.0798 14.29 18 45.01 3 0.0613 1.14 18 31.2 0.39 24 3.2222 13.10 19 45.19 6 0.0606 1.56 16 33.9 0.33 25 3.4556 16.48 20 45.24 4 0.0606 1.08 18 33.4 0.39 26 3.3745 16.21 Ave 42.97 5 0.0594 1.13 19 30.6 0.39 22 3.1974 15.51 +/- 1.53 1 0.0012 0.11 3 1.8 0.05 3 0.1490 1.64 Min 40.29 3 0.0569 1.03 13 26.8 0.31 18 2.8912 13.10 Max 45.24 7 0.0613 1.56 27 34.1 0.52 26 3.5074 19.06 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 1160 s =================== NOE assignment cycle 3 =================== 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 "cycle2.upl" read, 2389 upper limits, 4196 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4133 upper limits added, 18/11 at lower/upper bound, average 3.97 A. 977 duplicate distance constraints deleted. 842 distance constraints deleted. Distance constraint file "cycle3.upl" written, 2314 upper limits, 2769 assignments. Distance bounds: -2.99 A: 82 3.5% 3.00-3.99 A: 1114 48.1% 4.00-4.99 A: 1027 44.4% 5.00-5.99 A: 89 3.8% 6.00- A: 0 0.0% All: 2314 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 "cycle3.upl" read, 2314 upper limits, 2769 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 74 s, f = 76.2144. Structure annealed in 79 s, f = 72.6874. Structure annealed in 77 s, f = 77.5281. Structure annealed in 78 s, f = 75.6767. Structure annealed in 75 s, f = 73.2717. Structure annealed in 75 s, f = 92.6979. Structure annealed in 79 s, f = 184.816. Structure annealed in 76 s, f = 86.7780. Structure annealed in 75 s, f = 81.2241. Structure annealed in 77 s, f = 75.0650. Structure annealed in 75 s, f = 79.4782. Structure annealed in 76 s, f = 70.8467. Structure annealed in 78 s, f = 74.6570. Structure annealed in 79 s, f = 90.4078. Structure annealed in 74 s, f = 74.7788. Structure annealed in 76 s, f = 80.8639. Structure annealed in 75 s, f = 86.2707. Structure annealed in 76 s, f = 69.1049. Structure annealed in 75 s, f = 75.7164. Structure annealed in 75 s, f = 77.3001. Structure annealed in 75 s, f = 90.8392. Structure annealed in 77 s, f = 69.5293. Structure annealed in 75 s, f = 74.1558. Structure annealed in 78 s, f = 89.6385. Structure annealed in 75 s, f = 79.6021. Structure annealed in 76 s, f = 68.4221. Structure annealed in 83 s, f = 76.1631. Structure annealed in 74 s, f = 73.6961. Structure annealed in 78 s, f = 77.2278. Structure annealed in 80 s, f = 84.1143. Structure annealed in 76 s, f = 72.6573. Structure annealed in 75 s, f = 86.1049. Structure annealed in 74 s, f = 82.8081. Structure annealed in 77 s, f = 71.4486. Structure annealed in 76 s, f = 99.2733. Structure annealed in 75 s, f = 67.5103. Structure annealed in 77 s, f = 90.5659. Structure annealed in 89 s, f = 78.3098. Structure annealed in 74 s, f = 67.7024. Structure annealed in 90 s, f = 95.7167. Structure annealed in 75 s, f = 84.1297. Structure annealed in 77 s, f = 95.0619. Structure annealed in 76 s, f = 79.8587. Structure annealed in 77 s, f = 77.8203. Structure annealed in 76 s, f = 73.2884. Structure annealed in 77 s, f = 102.910. Structure annealed in 95 s, f = 79.7899. Structure annealed in 91 s, f = 82.7029. Structure annealed in 76 s, f = 94.1239. Structure annealed in 75 s, f = 77.2269. Structure annealed in 75 s, f = 90.1632. Structure annealed in 74 s, f = 73.2407. Structure annealed in 78 s, f = 100.301. Structure annealed in 77 s, f = 85.9513. Structure annealed in 97 s, f = 204.922. Structure annealed in 98 s, f = 75.5184. Structure annealed in 74 s, f = 69.6345. Structure annealed in 77 s, f = 78.7276. Structure annealed in 76 s, f = 75.8792. Structure annealed in 76 s, f = 93.3407. Structure annealed in 73 s, f = 84.1832. Structure annealed in 74 s, f = 68.6968. Structure annealed in 100 s, f = 79.8453. Structure annealed in 98 s, f = 93.5634. Structure annealed in 79 s, f = 78.2078. Structure annealed in 79 s, f = 109.769. Structure annealed in 73 s, f = 67.9883. Structure annealed in 74 s, f = 82.6731. Structure annealed in 77 s, f = 96.7554. Structure annealed in 74 s, f = 94.3472. Structure annealed in 76 s, f = 69.4679. Structure annealed in 75 s, f = 78.2134. Structure annealed in 75 s, f = 70.0918. Structure annealed in 72 s, f = 91.2184. Structure annealed in 76 s, f = 97.4096. Structure annealed in 75 s, f = 93.9389. Structure annealed in 99 s, f = 91.8474. Structure annealed in 98 s, f = 88.3966. Structure annealed in 79 s, f = 101.290. Structure annealed in 73 s, f = 87.2896. Structure annealed in 77 s, f = 79.5789. Structure annealed in 74 s, f = 79.9922. Structure annealed in 78 s, f = 78.4029. Structure annealed in 77 s, f = 79.5303. Structure annealed in 104 s, f = 75.8713. Structure annealed in 97 s, f = 79.2851. Structure annealed in 77 s, f = 74.5119. Structure annealed in 74 s, f = 81.4968. Structure annealed in 74 s, f = 85.0970. Structure annealed in 76 s, f = 70.8742. Structure annealed in 76 s, f = 65.1977. Structure annealed in 76 s, f = 69.0416. Structure annealed in 99 s, f = 86.2662. Structure annealed in 97 s, f = 103.667. Structure annealed in 77 s, f = 88.4807. Structure annealed in 76 s, f = 86.1412. Structure annealed in 88 s, f = 1410.95. Structure annealed in 75 s, f = 71.1229. Structure annealed in 78 s, f = 70.3370. Structure annealed in 76 s, f = 98.7375. 100 structures finished in 1001 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 65.20 26 0.0910 1.12 47 48.7 0.48 36 3.4900 11.43 2 66.96 36 0.0940 1.12 36 46.7 0.51 30 3.4724 16.68 3 67.70 34 0.0937 1.29 43 47.7 0.48 29 3.5319 16.08 4 67.99 33 0.0943 1.32 33 45.8 0.47 37 3.9813 22.07 5 68.42 31 0.0945 1.07 36 47.5 0.42 30 3.7827 13.18 6 68.70 37 0.0950 1.19 44 46.4 0.41 33 3.7751 16.29 7 69.04 36 0.0953 1.15 36 47.9 0.42 33 3.7809 14.32 8 69.10 33 0.0946 1.09 47 48.1 0.38 33 3.7001 16.94 9 69.47 41 0.0957 1.13 38 46.0 0.46 37 3.6653 12.52 10 69.53 43 0.0974 1.16 36 42.9 0.52 23 3.4202 19.28 11 69.63 38 0.0945 1.12 46 47.1 0.49 36 4.0455 23.31 12 70.09 38 0.0942 1.11 47 53.1 0.39 34 3.7100 15.94 13 70.34 38 0.0958 1.36 43 47.5 0.47 33 3.7166 15.91 14 70.85 34 0.0976 1.52 33 42.7 0.48 40 3.9361 18.40 15 70.87 34 0.0951 1.11 43 50.4 0.56 36 4.0837 22.16 16 71.12 32 0.0970 1.34 42 46.7 0.41 35 3.8408 13.75 17 71.45 34 0.0981 1.48 28 46.3 0.44 32 3.7942 16.85 18 72.66 36 0.0979 1.56 41 47.2 0.43 37 3.8382 21.22 19 72.69 34 0.0970 1.09 42 51.3 0.43 35 3.8816 14.83 20 73.24 39 0.0982 1.09 40 50.8 0.44 32 3.6782 14.12 Ave 69.75 35 0.0955 1.22 40 47.5 0.45 34 3.7562 16.76 +/- 1.96 4 0.0018 0.15 5 2.5 0.04 4 0.1792 3.29 Min 65.20 26 0.0910 1.07 28 42.7 0.38 23 3.4202 11.43 Max 73.24 43 0.0982 1.56 47 53.1 0.56 40 4.0837 23.31 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 1050 s =================== NOE assignment cycle 4 =================== 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 "cycle3.upl" read, 2314 upper limits, 2769 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4145 upper limits added, 15/40 at lower/upper bound, average 4.07 A. 1010 duplicate distance constraints deleted. 848 distance constraints deleted. Distance constraint file "cycle4.upl" written, 2287 upper limits, 2712 assignments. Distance bounds: -2.99 A: 65 2.8% 3.00-3.99 A: 927 40.5% 4.00-4.99 A: 1058 46.3% 5.00-5.99 A: 236 10.3% 6.00- A: 0 0.0% All: 2287 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 "cycle4.upl" read, 2287 upper limits, 2712 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 73 s, f = 6.70411. Structure annealed in 70 s, f = 30.0162. Structure annealed in 71 s, f = 6.90293. Structure annealed in 73 s, f = 20.6558. Structure annealed in 75 s, f = 11.3349. Structure annealed in 73 s, f = 15.0649. Structure annealed in 72 s, f = 15.6024. Structure annealed in 72 s, f = 14.7952. Structure annealed in 72 s, f = 12.8649. Structure annealed in 72 s, f = 13.1433. Structure annealed in 75 s, f = 16.8798. Structure annealed in 68 s, f = 11.2012. Structure annealed in 75 s, f = 7.41734. Structure annealed in 74 s, f = 12.3192. Structure annealed in 76 s, f = 28.6717. Structure annealed in 74 s, f = 22.6747. Structure annealed in 72 s, f = 9.06142. Structure annealed in 71 s, f = 24.5383. Structure annealed in 74 s, f = 9.31438. Structure annealed in 75 s, f = 16.6105. Structure annealed in 75 s, f = 14.3499. Structure annealed in 72 s, f = 15.0915. Structure annealed in 72 s, f = 16.7965. Structure annealed in 71 s, f = 11.8658. Structure annealed in 71 s, f = 9.54861. Structure annealed in 70 s, f = 7.89825. Structure annealed in 75 s, f = 18.0450. Structure annealed in 67 s, f = 14.4487. Structure annealed in 72 s, f = 10.8305. Structure annealed in 72 s, f = 14.3432. Structure annealed in 86 s, f = 10.2454. Structure annealed in 81 s, f = 8.58872. Structure annealed in 71 s, f = 20.3251. Structure annealed in 71 s, f = 6.17866. Structure annealed in 72 s, f = 22.9372. Structure annealed in 71 s, f = 8.19822. Structure annealed in 73 s, f = 26.3456. Structure annealed in 72 s, f = 11.8686. Structure annealed in 89 s, f = 12.1379. Structure annealed in 83 s, f = 16.0112. Structure annealed in 70 s, f = 12.8271. Structure annealed in 71 s, f = 8.08873. Structure annealed in 73 s, f = 12.1106. Structure annealed in 72 s, f = 10.0251. Structure annealed in 72 s, f = 15.1017. Structure annealed in 74 s, f = 11.8281. Structure annealed in 89 s, f = 10.5992. Structure annealed in 93 s, f = 13.4093. Structure annealed in 71 s, f = 11.0873. Structure annealed in 70 s, f = 9.07719. Structure annealed in 72 s, f = 14.8248. Structure annealed in 73 s, f = 44.5805. Structure annealed in 68 s, f = 14.1491. Structure annealed in 74 s, f = 11.5915. Structure annealed in 84 s, f = 12.8593. Structure annealed in 94 s, f = 11.0232. Structure annealed in 70 s, f = 6.13562. Structure annealed in 71 s, f = 15.9328. Structure annealed in 74 s, f = 12.8562. Structure annealed in 75 s, f = 12.6558. Structure annealed in 72 s, f = 12.4740. Structure annealed in 70 s, f = 13.3962. Structure annealed in 95 s, f = 29.7054. Structure annealed in 75 s, f = 15.3003. Structure annealed in 73 s, f = 27.8572. Structure annealed in 74 s, f = 24.6816. Structure annealed in 94 s, f = 6.14189. Structure annealed in 69 s, f = 9.62136. Structure annealed in 72 s, f = 14.9499. Structure annealed in 71 s, f = 9.73991. Structure annealed in 70 s, f = 8.71107. Structure annealed in 72 s, f = 19.7345. Structure annealed in 71 s, f = 8.46032. Structure annealed in 74 s, f = 12.2188. Structure annealed in 73 s, f = 11.7501. Structure annealed in 71 s, f = 10.2668. Structure annealed in 91 s, f = 9.28038. Structure annealed in 94 s, f = 10.6957. Structure annealed in 73 s, f = 10.1408. Structure annealed in 72 s, f = 11.1705. Structure annealed in 75 s, f = 34.4849. Structure annealed in 73 s, f = 18.3373. Structure annealed in 73 s, f = 17.2748. Structure annealed in 73 s, f = 18.8210. Structure annealed in 93 s, f = 15.0557. Structure annealed in 93 s, f = 13.4550. Structure annealed in 74 s, f = 7.58976. Structure annealed in 71 s, f = 15.6467. Structure annealed in 72 s, f = 9.71175. Structure annealed in 74 s, f = 15.8579. Structure annealed in 72 s, f = 10.5569. Structure annealed in 75 s, f = 15.4882. Structure annealed in 97 s, f = 8.02383. Structure annealed in 73 s, f = 30.7914. Structure annealed in 70 s, f = 17.0076. Structure annealed in 92 s, f = 12.4855. Structure annealed in 71 s, f = 21.1219. Structure annealed in 69 s, f = 20.0990. Structure annealed in 73 s, f = 10.2809. Structure annealed in 73 s, f = 17.7596. 100 structures finished in 961 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.14 3 0.0160 0.38 11 14.5 0.37 11 2.1328 12.44 2 6.14 3 0.0165 0.64 9 15.7 0.34 13 2.2160 14.34 3 6.18 5 0.0188 0.69 8 14.0 0.37 9 2.0391 12.29 4 6.70 4 0.0175 0.43 11 15.1 0.31 12 2.3040 13.66 5 6.90 5 0.0186 0.60 10 16.3 0.30 13 2.2870 13.96 6 7.42 7 0.0205 0.42 10 17.7 0.30 12 2.2396 13.64 7 7.59 5 0.0204 0.40 11 18.0 0.37 10 2.1619 14.18 8 7.90 5 0.0229 0.83 12 16.9 0.37 10 2.1745 14.21 9 8.02 4 0.0219 0.84 12 18.8 0.38 6 1.9917 13.43 10 8.09 5 0.0231 0.82 11 16.8 0.30 10 2.2644 12.96 11 8.20 4 0.0223 0.85 11 18.1 0.44 10 2.1099 12.44 12 8.46 5 0.0231 0.77 12 19.0 0.45 7 2.1498 14.50 13 8.59 5 0.0226 0.73 16 19.2 0.37 12 2.1813 14.49 14 8.71 5 0.0232 0.81 14 18.8 0.31 11 2.3223 13.38 15 9.06 7 0.0238 0.87 18 18.6 0.44 10 2.1522 13.33 16 9.08 7 0.0252 0.77 15 17.2 0.32 11 2.1188 16.02 17 9.28 9 0.0279 1.04 9 16.7 0.30 14 2.2218 11.81 18 9.31 6 0.0238 0.81 15 21.6 0.42 10 2.0114 10.43 19 9.55 10 0.0241 0.66 16 20.3 0.31 10 2.3510 13.18 20 9.62 9 0.0263 0.77 11 19.2 0.47 7 2.2656 12.79 Ave 8.05 6 0.0219 0.71 12 17.6 0.36 10 2.1848 13.37 +/- 1.13 2 0.0031 0.17 3 1.9 0.05 2 0.0984 1.16 Min 6.14 3 0.0160 0.38 8 14.0 0.30 6 1.9917 10.43 Max 9.62 10 0.0279 1.04 18 21.6 0.47 14 2.3510 16.02 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 1008 s =================== NOE assignment cycle 5 =================== 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 "cycle4.upl" read, 2287 upper limits, 2712 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4120 upper limits added, 15/72 at lower/upper bound, average 4.08 A. 1068 duplicate distance constraints deleted. 827 distance constraints deleted. Distance constraint file "cycle5.upl" written, 2225 upper limits, 2526 assignments. Distance bounds: -2.99 A: 61 2.7% 3.00-3.99 A: 901 40.5% 4.00-4.99 A: 994 44.7% 5.00-5.99 A: 267 12.0% 6.00- A: 0 0.0% All: 2225 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 "cycle5.upl" read, 2225 upper limits, 2526 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 70 s, f = 7.13893. Structure annealed in 71 s, f = 10.6424. Structure annealed in 72 s, f = 6.73072. Structure annealed in 70 s, f = 11.2063. Structure annealed in 71 s, f = 16.4304. Structure annealed in 71 s, f = 8.37065. Structure annealed in 71 s, f = 18.9756. Structure annealed in 69 s, f = 7.18868. Structure annealed in 71 s, f = 8.37707. Structure annealed in 67 s, f = 8.59613. Structure annealed in 73 s, f = 30.4260. Structure annealed in 70 s, f = 4.66122. Structure annealed in 71 s, f = 13.7849. Structure annealed in 71 s, f = 9.21828. Structure annealed in 72 s, f = 6.11120. Structure annealed in 73 s, f = 15.8467. Structure annealed in 70 s, f = 10.1020. Structure annealed in 76 s, f = 7.60271. Structure annealed in 71 s, f = 10.5468. Structure annealed in 69 s, f = 11.3076. Structure annealed in 72 s, f = 11.1522. Structure annealed in 70 s, f = 19.4244. Structure annealed in 72 s, f = 7.78502. Structure annealed in 71 s, f = 12.2488. Structure annealed in 71 s, f = 18.9226. Structure annealed in 70 s, f = 24.6024. Structure annealed in 71 s, f = 15.5367. Structure annealed in 71 s, f = 7.08375. Structure annealed in 69 s, f = 38.6152. Structure annealed in 80 s, f = 23.5057. Structure annealed in 83 s, f = 8.27977. Structure annealed in 70 s, f = 30.1135. Structure annealed in 73 s, f = 7.08190. Structure annealed in 70 s, f = 7.99929. Structure annealed in 70 s, f = 13.1433. Structure annealed in 69 s, f = 10.0619. Structure annealed in 70 s, f = 6.46539. Structure annealed in 72 s, f = 16.0195. Structure annealed in 86 s, f = 13.8760. Structure annealed in 92 s, f = 7.04573. Structure annealed in 72 s, f = 7.22938. Structure annealed in 71 s, f = 8.85409. Structure annealed in 68 s, f = 8.46884. Structure annealed in 71 s, f = 8.47580. Structure annealed in 72 s, f = 10.7273. Structure annealed in 71 s, f = 7.84792. Structure annealed in 93 s, f = 48.2687. Structure annealed in 90 s, f = 15.2298. Structure annealed in 71 s, f = 11.0106. Structure annealed in 70 s, f = 27.7292. Structure annealed in 71 s, f = 33.6888. Structure annealed in 70 s, f = 12.2774. Structure annealed in 70 s, f = 6.69389. Structure annealed in 72 s, f = 22.9276. Structure annealed in 90 s, f = 8.81640. Structure annealed in 91 s, f = 12.3365. Structure annealed in 69 s, f = 7.03100. Structure annealed in 69 s, f = 8.20109. Structure annealed in 73 s, f = 13.2851. Structure annealed in 73 s, f = 9.11405. Structure annealed in 69 s, f = 11.8900. Structure annealed in 71 s, f = 38.5324. Structure annealed in 72 s, f = 9.81218. Structure annealed in 70 s, f = 9.18938. Structure annealed in 94 s, f = 10.4010. Structure annealed in 68 s, f = 9.04502. Structure annealed in 73 s, f = 13.9756. Structure annealed in 68 s, f = 7.39758. Structure annealed in 71 s, f = 10.5100. Structure annealed in 91 s, f = 13.6462. Structure annealed in 70 s, f = 6.42897. Structure annealed in 68 s, f = 12.4088. Structure annealed in 72 s, f = 15.7570. Structure annealed in 70 s, f = 5.76210. Structure annealed in 70 s, f = 5.47027. Structure annealed in 72 s, f = 12.9857. Structure annealed in 91 s, f = 8.92040. Structure annealed in 92 s, f = 8.93078. Structure annealed in 72 s, f = 21.6740. Structure annealed in 69 s, f = 10.2223. Structure annealed in 70 s, f = 6.11141. Structure annealed in 69 s, f = 7.63669. Structure annealed in 72 s, f = 6.56522. Structure annealed in 73 s, f = 6.46324. Structure annealed in 91 s, f = 7.16138. Structure annealed in 93 s, f = 6.49144. Structure annealed in 72 s, f = 12.6311. Structure annealed in 74 s, f = 3.81842. Structure annealed in 72 s, f = 10.9330. Structure annealed in 70 s, f = 14.5659. Structure annealed in 72 s, f = 10.9032. Structure annealed in 71 s, f = 8.32437. Structure annealed in 92 s, f = 18.4948. Structure annealed in 69 s, f = 9.55996. Structure annealed in 71 s, f = 22.2404. Structure annealed in 70 s, f = 8.58024. Structure annealed in 71 s, f = 13.4241. Structure annealed in 92 s, f = 8.77907. Structure annealed in 71 s, f = 16.5908. Structure annealed in 71 s, f = 9.95997. 100 structures finished in 949 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.82 17 0.0116 0.41 6 10.9 0.31 7 1.8879 13.80 2 4.66 30 0.0133 0.24 8 13.3 0.37 7 1.9380 13.27 3 5.47 18 0.0157 0.64 9 13.8 0.31 6 1.8686 15.10 4 5.76 15 0.0225 1.23 10 9.5 0.30 9 1.8932 12.57 5 6.11 22 0.0195 0.81 10 12.6 0.37 10 1.9840 13.14 6 6.11 22 0.0172 0.57 14 13.7 0.40 9 1.9359 13.96 7 6.43 31 0.0212 0.58 11 13.2 0.31 7 1.9239 12.77 8 6.46 34 0.0192 0.44 9 16.0 0.36 7 1.9022 12.29 9 6.47 27 0.0166 0.41 12 16.1 0.30 10 2.1532 12.98 10 6.49 29 0.0183 0.60 14 14.6 0.33 9 1.9853 12.86 11 6.57 34 0.0196 0.60 10 13.7 0.39 8 2.0012 11.99 12 6.69 22 0.0202 0.83 14 14.5 0.30 8 1.9724 12.39 13 6.73 23 0.0156 0.67 14 15.6 0.38 10 2.3266 12.52 14 7.03 31 0.0222 0.74 7 14.3 0.36 10 2.0574 13.71 15 7.05 35 0.0201 0.62 8 16.3 0.35 10 2.2142 13.79 16 7.08 41 0.0211 0.63 10 15.2 0.39 11 2.1788 13.20 17 7.08 34 0.0192 0.63 12 15.3 0.39 12 2.1295 13.29 18 7.14 32 0.0223 0.82 13 13.8 0.36 8 1.9443 14.39 19 7.16 38 0.0186 0.65 13 17.0 0.35 12 2.1976 12.77 20 7.19 33 0.0220 0.85 13 14.2 0.36 10 1.9879 12.27 Ave 6.38 28 0.0188 0.65 11 14.2 0.35 9 2.0241 13.15 +/- 0.86 7 0.0029 0.20 2 1.8 0.03 2 0.1274 0.77 Min 3.82 15 0.0116 0.24 6 9.5 0.30 6 1.8686 11.99 Max 7.19 41 0.0225 1.23 14 17.0 0.40 12 2.3266 15.10 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 995 s =================== NOE assignment cycle 6 =================== 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 "cycle5.upl" read, 2225 upper limits, 2526 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4097 upper limits added, 15/100 at lower/upper bound, average 4.09 A. 1104 duplicate distance constraints deleted. 813 distance constraints deleted. Distance constraint file "cycle6.upl" written, 2180 upper limits, 2432 assignments. Distance bounds: -2.99 A: 61 2.8% 3.00-3.99 A: 866 39.7% 4.00-4.99 A: 976 44.8% 5.00-5.99 A: 277 12.7% 6.00- A: 0 0.0% All: 2180 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 "cycle6.upl" read, 2180 upper limits, 2432 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 69 s, f = 19.4653. Structure annealed in 72 s, f = 106.023. Structure annealed in 69 s, f = 10.9623. Structure annealed in 72 s, f = 4.51698. Structure annealed in 68 s, f = 6.76281. Structure annealed in 68 s, f = 6.14261. Structure annealed in 71 s, f = 8.02800. Structure annealed in 70 s, f = 10.8293. Structure annealed in 69 s, f = 10.9450. Structure annealed in 71 s, f = 4.64984. Structure annealed in 69 s, f = 12.4125. Structure annealed in 69 s, f = 10.3751. Structure annealed in 71 s, f = 5.98046. Structure annealed in 73 s, f = 20.7096. Structure annealed in 69 s, f = 6.31442. Structure annealed in 68 s, f = 7.93171. Structure annealed in 69 s, f = 7.82736. Structure annealed in 69 s, f = 5.04109. Structure annealed in 70 s, f = 9.04060. Structure annealed in 68 s, f = 6.93742. Structure annealed in 68 s, f = 8.70896. Structure annealed in 67 s, f = 21.7995. Structure annealed in 75 s, f = 6.26438. Structure annealed in 75 s, f = 6.72292. Structure annealed in 69 s, f = 5.58323. Structure annealed in 70 s, f = 8.59810. Structure annealed in 71 s, f = 4.37015. Structure annealed in 70 s, f = 4.42304. Structure annealed in 70 s, f = 10.5280. Structure annealed in 69 s, f = 7.42301. Structure annealed in 84 s, f = 14.7213. Structure annealed in 106 s, f = 1295.91. Structure annealed in 70 s, f = 8.26363. Structure annealed in 72 s, f = 26.8302. Structure annealed in 69 s, f = 11.5225. Structure annealed in 71 s, f = 4.16731. Structure annealed in 70 s, f = 9.70418. Structure annealed in 72 s, f = 6.47285. Structure annealed in 89 s, f = 10.6359. Structure annealed in 92 s, f = 13.4720. Structure annealed in 71 s, f = 23.1829. Structure annealed in 68 s, f = 6.94608. Structure annealed in 69 s, f = 7.00155. Structure annealed in 66 s, f = 9.33481. Structure annealed in 70 s, f = 5.21740. Structure annealed in 70 s, f = 21.8638. Structure annealed in 91 s, f = 18.9945. Structure annealed in 70 s, f = 19.1555. Structure annealed in 70 s, f = 9.72697. Structure annealed in 71 s, f = 12.7912. Structure annealed in 68 s, f = 4.39449. Structure annealed in 89 s, f = 8.50615. Structure annealed in 70 s, f = 18.7796. Structure annealed in 71 s, f = 9.85229. Structure annealed in 90 s, f = 6.43335. Structure annealed in 67 s, f = 5.17955. Structure annealed in 70 s, f = 11.7778. Structure annealed in 68 s, f = 9.46858. Structure annealed in 71 s, f = 12.5183. Structure annealed in 71 s, f = 9.87873. Structure annealed in 71 s, f = 5.41975. Structure annealed in 95 s, f = 5.53073. Structure annealed in 70 s, f = 34.8925. Structure annealed in 69 s, f = 6.80737. Structure annealed in 68 s, f = 8.95454. Structure annealed in 70 s, f = 11.8164. Structure annealed in 73 s, f = 40.5916. Structure annealed in 70 s, f = 7.19960. Structure annealed in 90 s, f = 10.7962. Structure annealed in 90 s, f = 23.2479. Structure annealed in 70 s, f = 11.1391. Structure annealed in 69 s, f = 7.81904. Structure annealed in 68 s, f = 6.15243. Structure annealed in 70 s, f = 12.8670. Structure annealed in 69 s, f = 4.78368. Structure annealed in 70 s, f = 8.14531. Structure annealed in 90 s, f = 10.3865. Structure annealed in 68 s, f = 7.87978. Structure annealed in 66 s, f = 14.4847. Structure annealed in 69 s, f = 8.28835. Structure annealed in 89 s, f = 11.6396. Structure annealed in 70 s, f = 5.55999. Structure annealed in 70 s, f = 14.4917. Structure annealed in 72 s, f = 16.4409. Structure annealed in 92 s, f = 11.6890. Structure annealed in 69 s, f = 8.71303. Structure annealed in 69 s, f = 4.06178. Structure annealed in 71 s, f = 57.8907. Structure annealed in 66 s, f = 9.84435. Structure annealed in 71 s, f = 9.18628. Structure annealed in 69 s, f = 22.5046. Structure annealed in 93 s, f = 13.1634. Structure annealed in 68 s, f = 8.38071. Structure annealed in 71 s, f = 18.6382. Structure annealed in 69 s, f = 4.53847. Structure annealed in 73 s, f = 10.0546. Structure annealed in 69 s, f = 6.12964. Structure annealed in 92 s, f = 9.48119. Structure annealed in 68 s, f = 12.0665. Structure annealed in 80 s, f = 12.8285. 100 structures finished in 962 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.06 13 0.0135 0.39 7 9.6 0.33 8 1.8907 15.49 2 4.17 9 0.0130 0.70 7 11.2 0.33 5 1.7802 12.52 3 4.37 20 0.0143 0.45 6 11.1 0.37 5 1.7712 13.33 4 4.39 9 0.0162 0.70 8 9.6 0.32 9 1.8544 12.71 5 4.42 9 0.0154 0.70 10 9.7 0.30 8 1.9291 12.18 6 4.52 9 0.0140 0.66 10 11.5 0.30 7 1.7844 12.27 7 4.54 12 0.0143 0.67 10 10.5 0.36 12 2.0151 12.67 8 4.65 11 0.0175 0.69 7 9.8 0.33 6 1.7418 13.06 9 4.78 20 0.0151 0.66 7 12.0 0.32 9 1.7847 13.05 10 5.04 23 0.0197 0.73 7 10.5 0.30 7 1.9038 13.10 11 5.18 13 0.0184 0.79 9 11.1 0.35 6 1.8464 12.71 12 5.22 15 0.0168 0.66 9 10.9 0.43 8 1.9828 12.57 13 5.42 15 0.0136 0.40 13 12.1 0.51 5 1.7820 13.46 14 5.53 13 0.0174 0.69 11 12.9 0.35 8 1.9127 12.90 15 5.56 24 0.0187 0.45 10 13.0 0.31 9 1.8748 11.84 16 5.58 11 0.0182 0.79 10 12.1 0.36 10 2.0129 12.02 17 5.98 32 0.0192 0.74 12 13.0 0.32 10 2.0272 11.92 18 6.13 32 0.0192 0.69 12 13.2 0.35 9 1.9537 12.15 19 6.14 15 0.0233 1.24 9 10.6 0.31 9 2.0070 12.11 20 6.15 21 0.0252 1.24 9 9.0 0.30 7 1.7289 12.31 Ave 5.09 16 0.0172 0.70 9 11.2 0.34 8 1.8792 12.72 +/- 0.68 7 0.0032 0.21 2 1.3 0.05 2 0.0968 0.79 Min 4.06 9 0.0130 0.39 6 9.0 0.30 5 1.7289 11.84 Max 6.15 32 0.0252 1.24 13 13.2 0.51 12 2.0272 15.49 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 1010 s =================== NOE assignment cycle 7 =================== 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 "cycle6.upl" read, 2180 upper limits, 2432 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1855 of 5926 peaks, 1975 of 6464 assignments selected. Peak list "n15no-cycle7.peaks" written, 1855 peaks, 1621 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1855 peaks, 1395 assignments. 3501 of 5926 peaks, 3906 of 6464 assignments selected. Peak list "c13no-cycle7.peaks" written, 3501 peaks, 3341 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3501 peaks, 2718 assignments. 570 of 5926 peaks, 583 of 6464 assignments selected. Peak list "c13ar-cycle7.peaks" written, 570 peaks, 285 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 570 peaks, 247 assignments. 4077 upper limits added, 15/104 at lower/upper bound, average 4.09 A. 1106 duplicate distance constraints deleted. 318 ambiguous distance constraints replaced by 529 unambiguous ones. 1000 distance constraints deleted. Distance constraint file "cycle7.upl" written, 2182 upper limits, 2182 assignments. Distance bounds: -2.99 A: 55 2.5% 3.00-3.99 A: 819 37.5% 4.00-4.99 A: 965 44.2% 5.00-5.99 A: 343 15.7% 6.00- A: 0 0.0% All: 2182 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 "cycle7.upl" read, 2182 upper limits, 2182 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 70 s, f = 8.51922. Structure annealed in 68 s, f = 4.60780. Structure annealed in 69 s, f = 5.19894. Structure annealed in 69 s, f = 28.8851. Structure annealed in 69 s, f = 8.43156. Structure annealed in 67 s, f = 7.07173. Structure annealed in 67 s, f = 12.5277. Structure annealed in 67 s, f = 4.12939. Structure annealed in 69 s, f = 6.95130. Structure annealed in 68 s, f = 7.33310. Structure annealed in 67 s, f = 4.33739. Structure annealed in 69 s, f = 9.77123. Structure annealed in 71 s, f = 107.008. Structure annealed in 71 s, f = 15.0196. Structure annealed in 69 s, f = 8.44918. Structure annealed in 69 s, f = 10.4127. Structure annealed in 67 s, f = 7.51526. Structure annealed in 68 s, f = 4.00333. Structure annealed in 71 s, f = 9.70157. Structure annealed in 65 s, f = 12.6372. Structure annealed in 67 s, f = 5.51386. Structure annealed in 69 s, f = 14.9221. Structure annealed in 68 s, f = 10.8720. Structure annealed in 70 s, f = 7.25789. Structure annealed in 66 s, f = 52.6951. Structure annealed in 67 s, f = 10.7209. Structure annealed in 75 s, f = 6.98233. Structure annealed in 69 s, f = 6.69592. Structure annealed in 67 s, f = 4.26613. Structure annealed in 74 s, f = 7.76402. Structure annealed in 69 s, f = 14.6086. Structure annealed in 69 s, f = 9.65349. Structure annealed in 68 s, f = 14.4745. Structure annealed in 69 s, f = 6.32828. Structure annealed in 67 s, f = 4.34972. Structure annealed in 65 s, f = 8.54366. Structure annealed in 69 s, f = 8.03152. Structure annealed in 83 s, f = 4.81720. Structure annealed in 71 s, f = 15.7568. Structure annealed in 83 s, f = 7.99890. Structure annealed in 65 s, f = 9.49598. Structure annealed in 68 s, f = 16.0203. Structure annealed in 68 s, f = 16.0926. Structure annealed in 69 s, f = 21.4595. Structure annealed in 70 s, f = 7.19471. Structure annealed in 68 s, f = 5.15967. Structure annealed in 93 s, f = 22.6351. Structure annealed in 88 s, f = 10.8369. Structure annealed in 65 s, f = 10.2000. Structure annealed in 70 s, f = 36.3973. Structure annealed in 67 s, f = 6.94628. Structure annealed in 68 s, f = 5.10811. Structure annealed in 68 s, f = 9.95578. Structure annealed in 72 s, f = 4.46747. Structure annealed in 90 s, f = 12.4188. Structure annealed in 83 s, f = 7.38689. Structure annealed in 66 s, f = 4.43592. Structure annealed in 69 s, f = 5.69244. Structure annealed in 70 s, f = 8.03438. Structure annealed in 68 s, f = 10.5463. Structure annealed in 68 s, f = 7.88554. Structure annealed in 69 s, f = 12.2427. Structure annealed in 68 s, f = 37.6031. Structure annealed in 91 s, f = 7.31166. Structure annealed in 91 s, f = 11.0919. Structure annealed in 69 s, f = 16.1578. Structure annealed in 68 s, f = 11.0937. Structure annealed in 68 s, f = 8.41122. Structure annealed in 70 s, f = 18.0671. Structure annealed in 71 s, f = 33.7687. Structure annealed in 68 s, f = 3.42051. Structure annealed in 68 s, f = 7.64859. Structure annealed in 68 s, f = 19.6680. Structure annealed in 67 s, f = 6.51070. Structure annealed in 70 s, f = 17.4071. Structure annealed in 91 s, f = 10.7269. Structure annealed in 69 s, f = 13.5257. Structure annealed in 91 s, f = 7.08294. Structure annealed in 68 s, f = 2.83764. Structure annealed in 68 s, f = 13.2729. Structure annealed in 70 s, f = 10.4848. Structure annealed in 69 s, f = 10.7385. Structure annealed in 67 s, f = 8.62680. Structure annealed in 68 s, f = 5.58162. Structure annealed in 90 s, f = 6.75073. Structure annealed in 92 s, f = 13.8805. Structure annealed in 68 s, f = 3.69226. Structure annealed in 70 s, f = 23.1802. Structure annealed in 67 s, f = 4.36902. Structure annealed in 71 s, f = 14.5160. Structure annealed in 69 s, f = 8.90863. Structure annealed in 68 s, f = 8.66116. Structure annealed in 66 s, f = 7.37190. Structure annealed in 88 s, f = 3.08728. Structure annealed in 91 s, f = 8.56376. Structure annealed in 68 s, f = 5.68647. Structure annealed in 68 s, f = 7.70197. Structure annealed in 67 s, f = 3.89097. Structure annealed in 67 s, f = 3.67462. Structure annealed in 62 s, f = 11.4910. 100 structures finished in 915 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.84 6 0.0099 0.36 5 7.7 0.30 5 1.6942 12.05 2 3.09 8 0.0096 0.34 7 8.4 0.33 4 1.5578 11.84 3 3.42 9 0.0145 0.66 6 7.8 0.32 5 1.6331 13.42 4 3.67 12 0.0148 0.59 6 8.8 0.33 5 1.6778 13.29 5 3.69 12 0.0151 0.69 6 8.3 0.33 4 1.6927 12.77 6 3.89 13 0.0143 0.60 8 8.8 0.32 7 1.6954 11.92 7 4.00 14 0.0144 0.58 6 10.2 0.33 7 1.6998 11.94 8 4.13 9 0.0155 0.72 9 9.2 0.33 5 1.7748 11.91 9 4.27 17 0.0158 0.63 7 9.5 0.33 7 1.8422 13.48 10 4.34 10 0.0156 0.71 9 10.0 0.34 6 1.6897 12.36 11 4.35 15 0.0171 0.71 5 10.3 0.34 6 1.7851 11.71 12 4.37 14 0.0159 0.46 6 8.9 0.34 10 2.0014 12.46 13 4.44 17 0.0164 0.64 8 9.8 0.33 7 1.8197 12.18 14 4.47 16 0.0157 0.56 9 10.4 0.34 4 1.6638 13.16 15 4.61 14 0.0200 0.91 9 8.1 0.32 5 1.6828 12.93 16 4.82 16 0.0176 0.67 8 12.0 0.37 5 1.6877 14.10 17 5.11 17 0.0142 0.41 10 12.4 0.38 7 2.0990 18.98 18 5.16 20 0.0188 0.73 11 9.8 0.34 8 1.8444 12.31 19 5.20 16 0.0206 0.67 8 9.9 0.33 9 1.9563 12.89 20 5.51 25 0.0225 0.70 6 11.9 0.33 4 1.8066 12.21 Ave 4.27 14 0.0159 0.62 7 9.6 0.33 6 1.7652 12.90 +/- 0.69 4 0.0030 0.14 2 1.3 0.02 2 0.1299 1.54 Min 2.84 6 0.0096 0.34 5 7.7 0.30 4 1.5578 11.71 Max 5.51 25 0.0225 0.91 11 12.4 0.38 10 2.0990 18.98 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 962 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 2182 upper limits, 2182 assignments. 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. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.4269 20 ******************** swapped 18 HIS HB2 HB3 0.6362 20 ******************** swapped 19 ASN HB2 HB3 2.0160 20 ******************** swapped 21 PHE HB2 HB3 0.2343 20 -------------------- as input 29 PRO HD2 HD3 4.1646 20 -------------------- as input 32 ILE HG12 HG13 0.8675 20 -------------------- as input 33 ASN HB2 HB3 1.6583 20 ******************** swapped 33 ASN HD21 HD22 0.4110 20 ******************** swapped 40 PRO HB2 HB3 0.3533 20 ******************** swapped 40 PRO HG2 HG3 0.2454 20 ******************** swapped 41 GLU HB2 HB3 0.2554 20 ******************** swapped 41 GLU HG2 HG3 0.2575 20 -------------------- as input 43 VAL QG1 QG2 6.2074 20 -------------------- as input 44 SER HB2 HB3 0.8702 20 -------------------- as input 48 PRO HB2 HB3 1.1312 20 -------------------- as input 48 PRO HG2 HG3 0.3129 20 -------------------- as input 50 PHE HB2 HB3 0.8168 20 -------------------- as input 59 LEU HB2 HB3 0.3599 20 -------------------- as input 70 GLU HB2 HB3 0.5654 20 ******************** swapped 71 VAL QG1 QG2 22.1850 20 -------------------- as input 74 LYS HD2 HD3 0.7906 20 ******************** swapped 76 LEU HB2 HB3 1.0404 20 ******************** swapped 77 MET HB2 HB3 0.6595 20 -------------------- as input 77 MET HG2 HG3 0.4415 20 -------------------- as input 78 GLY HA2 HA3 1.3591 20 ******************** swapped 98 VAL QG1 QG2 4.3964 20 -------------------- as input 100 VAL QG1 QG2 8.9075 20 ******************** swapped 102 ILE HG12 HG13 1.0219 20 -------------------- as input 104 ARG HG2 HG3 0.9468 20 -------------------- as input 110 LYS HB2 HB3 0.4077 20 ******************** swapped 111 MET HB2 HB3 0.8544 20 -------------------- as input 113 VAL QG1 QG2 18.0367 20 ******************** swapped 118 TRP HB2 HB3 1.3182 20 ******************** swapped 121 LYS HB2 HB3 0.4547 20 ******************** swapped 126 MET HB2 HB3 1.1272 20 ******************** swapped 154 LYS HB2 HB3 1.3463 20 ******************** swapped 154 LYS HG2 HG3 1.3323 20 ******************** swapped 37 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1640 chemical shifts. Macro file "finalstereo.cya" written, 37 stereospecific assignments. Number of modified constraints: 2246 Distance constraint file "final.upl" written, 2246 upper limits, 2246 assignments. Distance bounds: -2.99 A: 67 3.0% 3.00-3.99 A: 882 39.3% 4.00-4.99 A: 984 43.8% 5.00-5.99 A: 313 13.9% 6.00- A: 0 0.0% All: 2246 100.0% Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 37 stereospecific assignments defined. Distance constraint file "final.upl" read, 2246 upper limits, 2246 assignments. Angle constraint file "at5g39720.aco" read, 205 constraints for 205 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 70 s, f = 2.83487. Structure annealed in 71 s, f = 4.17002. Structure annealed in 76 s, f = 21.3697. Structure annealed in 70 s, f = 1.98116. Structure annealed in 73 s, f = 2.34723. Structure annealed in 74 s, f = 2.26058. Structure annealed in 72 s, f = 2.66705. Structure annealed in 74 s, f = 2.20116. Structure annealed in 67 s, f = 2.52119. Structure annealed in 71 s, f = 2.77713. Structure annealed in 74 s, f = 2.27669. Structure annealed in 75 s, f = 2.51516. Structure annealed in 73 s, f = 2.82472. Structure annealed in 73 s, f = 4.37435. Structure annealed in 78 s, f = 11.4827. Structure annealed in 71 s, f = 2.44708. Structure annealed in 72 s, f = 1.91633. Structure annealed in 71 s, f = 2.83597. Structure annealed in 70 s, f = 1.94105. Structure annealed in 74 s, f = 2.90287. Structure annealed in 71 s, f = 2.81440. Structure annealed in 83 s, f = 4.74906. Structure annealed in 72 s, f = 1.95826. Structure annealed in 81 s, f = 1.59793. Structure annealed in 72 s, f = 3.75674. Structure annealed in 70 s, f = 3.08669. Structure annealed in 70 s, f = 2.47826. Structure annealed in 71 s, f = 2.38272. Structure annealed in 71 s, f = 2.72187. Structure annealed in 68 s, f = 12.8363. Structure annealed in 86 s, f = 3.34723. Structure annealed in 88 s, f = 2.93478. Structure annealed in 72 s, f = 2.43844. Structure annealed in 73 s, f = 3.26776. Structure annealed in 69 s, f = 2.72977. Structure annealed in 74 s, f = 2.78897. Structure annealed in 72 s, f = 3.12685. Structure annealed in 68 s, f = 31.1103. Structure annealed in 89 s, f = 4.61791. Structure annealed in 92 s, f = 4.48581. Structure annealed in 70 s, f = 2.32497. Structure annealed in 72 s, f = 4.37884. Structure annealed in 71 s, f = 4.94248. Structure annealed in 66 s, f = 2.42596. Structure annealed in 74 s, f = 11.7724. Structure annealed in 76 s, f = 14.9748. Structure annealed in 94 s, f = 3.00068. Structure annealed in 92 s, f = 4.19459. Structure annealed in 69 s, f = 2.35292. Structure annealed in 74 s, f = 2.43981. Structure annealed in 73 s, f = 5.55630. Structure annealed in 72 s, f = 2.56586. Structure annealed in 67 s, f = 3.36098. Structure annealed in 74 s, f = 3.88451. Structure annealed in 73 s, f = 14.9168. Structure annealed in 70 s, f = 2.56797. Structure annealed in 73 s, f = 2.17642. Structure annealed in 73 s, f = 3.68810. Structure annealed in 91 s, f = 3.09062. Structure annealed in 72 s, f = 3.75276. Structure annealed in 90 s, f = 2.97706. Structure annealed in 72 s, f = 2.70014. Structure annealed in 72 s, f = 2.36663. Structure annealed in 73 s, f = 25.4890. Structure annealed in 72 s, f = 10.6403. Structure annealed in 72 s, f = 3.11045. Structure annealed in 73 s, f = 2.92587. Structure annealed in 72 s, f = 2.57911. Structure annealed in 87 s, f = 3.91869. Structure annealed in 91 s, f = 3.14459. Structure annealed in 69 s, f = 2.22577. Structure annealed in 72 s, f = 2.17895. Structure annealed in 71 s, f = 12.6306. Structure annealed in 69 s, f = 2.75489. Structure annealed in 73 s, f = 2.20284. Structure annealed in 74 s, f = 4.12275. Structure annealed in 92 s, f = 2.28705. Structure annealed in 91 s, f = 2.82044. Structure annealed in 69 s, f = 2.61513. Structure annealed in 73 s, f = 1.97821. Structure annealed in 70 s, f = 2.43062. Structure annealed in 72 s, f = 7.24729. Structure annealed in 73 s, f = 2.22673. Structure annealed in 73 s, f = 2.16132. Structure annealed in 93 s, f = 4.62633. Structure annealed in 72 s, f = 3.70011. Structure annealed in 92 s, f = 4.87502. Structure annealed in 74 s, f = 2.99671. Structure annealed in 69 s, f = 2.09748. Structure annealed in 70 s, f = 2.51734. Structure annealed in 74 s, f = 2.07008. Structure annealed in 72 s, f = 1.91682. Structure annealed in 72 s, f = 3.32535. Structure annealed in 73 s, f = 4.49384. Structure annealed in 73 s, f = 2.86110. Structure annealed in 72 s, f = 2.83093. Structure annealed in 85 s, f = 3.13784. Structure annealed in 72 s, f = 2.82080. Structure annealed in 90 s, f = 2.33411. Structure annealed in 68 s, f = 3.31463. 100 structures finished in 968 s (9 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.60 4 0.0048 0.17 5 5.7 0.31 2 0.8839 6.80 2 1.92 3 0.0055 0.33 4 4.9 0.30 4 1.5163 12.18 3 1.92 3 0.0033 0.13 6 5.1 0.30 4 1.4466 11.82 4 1.94 5 0.0045 0.18 5 5.2 0.31 4 1.3768 11.31 5 1.96 5 0.0063 0.30 4 6.3 0.30 2 1.0589 7.48 6 1.98 7 0.0055 0.21 4 5.7 0.30 4 1.3964 11.30 7 1.98 2 0.0046 0.28 5 4.9 0.31 4 1.4172 11.57 8 2.07 5 0.0058 0.30 4 5.7 0.30 4 1.4650 11.38 9 2.10 5 0.0050 0.21 4 5.5 0.31 4 1.4379 11.37 10 2.16 8 0.0065 0.25 3 7.6 0.31 3 1.1140 6.57 11 2.18 2 0.0044 0.19 5 6.1 0.30 5 1.5677 11.80 12 2.18 5 0.0054 0.25 5 5.7 0.31 4 1.5714 11.85 13 2.20 4 0.0051 0.21 4 6.6 0.31 4 1.4420 11.56 14 2.20 3 0.0056 0.32 4 5.7 0.30 5 1.6235 12.61 15 2.23 5 0.0063 0.30 4 6.4 0.30 4 1.4725 11.48 16 2.23 7 0.0082 0.35 5 6.4 0.34 1 1.1594 5.73 17 2.26 6 0.0056 0.20 6 5.7 0.31 4 1.4844 12.45 18 2.28 5 0.0047 0.20 6 6.7 0.31 4 1.3828 11.35 19 2.29 8 0.0079 0.34 5 5.6 0.30 5 1.4960 12.08 20 2.33 5 0.0046 0.21 4 6.9 0.31 5 1.5470 11.38 Ave 2.10 5 0.0055 0.25 5 5.9 0.31 4 1.3930 10.70 +/- 0.17 2 0.0011 0.06 1 0.7 0.01 1 0.1866 2.08 Min 1.60 2 0.0033 0.13 3 4.9 0.30 1 0.8839 5.73 Max 2.33 8 0.0082 0.35 6 7.6 0.34 5 1.6235 12.61 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 124 26 3 0 2 125 26 2 0 3 123 26 4 0 4 117 32 4 0 5 133 18 1 1 (LYS 56) 6 123 27 3 0 7 118 31 4 0 8 119 29 4 1 (GLN 16) 9 123 24 5 1 (LYS 156) 10 119 31 2 1 (PHE 127) 11 118 31 4 0 12 116 30 5 2 (HIS 6, GLU 171) 13 120 30 3 0 14 122 26 4 1 (ASP 13) 15 123 27 3 0 16 121 28 2 2 (LEU 8, ASP 13) 17 123 24 5 1 (GLN 160) 18 115 33 5 0 19 126 22 4 1 (LYS 56) 20 127 23 2 1 (ASP 13) all 79.6% 17.8% 2.3% 0.4% Postscript file "rama.ps" written. Computation time for final structure calculation: 1009 s Total computation time: 7195 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 14-Dec-2005 14:04:19