Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 31-Jan-2006 20:01:01 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-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.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> - CALC: peakcheck peaks=c13no_new,n15no_new,c13ar_new prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1646 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 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 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 185 missing chemical shifts, completeness 81.2%. ------------------------------------------------------------ Peak list : c13no_new Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - peakcheck: read peaks c13no_new format= *** WARNING: Assignment of peak 3015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4149. *** WARNING: Inconsistent heavy atom assignment for peak 4150. *** WARNING: Inconsistent heavy atom assignment for peak 4627. Peak list "c13no_new.peaks" read, 3507 peaks, 2910 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 2924 0.003 0.003 0.033 0.013 0 0.040 2 2949 -0.003 -0.004 0.030 0.009 0 0.030 3 2949 0.000 -0.022 0.431 0.092 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_new Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - peakcheck: read peaks n15no_new format= *** WARNING: Inconsistent heavy atom assignment for peak 1636. Peak list "n15no_new.peaks" read, 1817 peaks, 1487 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1496 0.005 0.006 0.049 0.013 1 0.040 2 1498 0.000 0.000 0.029 0.004 0 0.030 3 1498 0.001 0.010 0.276 0.055 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA VAL 43 4.640 4.659 0.049 3 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 834 1 0.049 HA VAL 43 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar_new Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - peakcheck: read peaks c13ar_new format= Peak list "c13ar_new.peaks" read, 571 peaks, 269 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 269 0.005 0.004 0.029 0.013 0 0.040 2 273 -0.006 -0.006 0.019 0.009 0 0.030 3 273 0.000 0.000 0.120 0.007 0 0.450 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - CALC: calibration prot=at5g39720 peaks=c13no_new,n15no_new,c13ar_new constant=1 .2E7,1.2E07,6.0E6 dref=4.2 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - calibration: read peaks c13no_new format= *** WARNING: Assignment of peak 3015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4149. *** WARNING: Inconsistent heavy atom assignment for peak 4150. *** WARNING: Inconsistent heavy atom assignment for peak 4627. Peak list "c13no_new.peaks" read, 3507 peaks, 2910 assignments. - calibration: peaks select "** list=1" 3507 of 3507 peaks, 3507 of 3507 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3507 peaks set. - calibration: peaks simplecal constant=1.2E7 Calibration constant for peak list 1: 1.20E+07 Upper limit set for 3507 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 418 11.9% 3.00-3.99 A: 1024 29.2% 4.00-4.99 A: 1585 45.2% 5.00-5.99 A: 477 13.6% 6.00- A: 0 0.0% All: 3507 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - calibration: read peaks n15no_new format= append *** WARNING: Inconsistent heavy atom assignment for peak 1636. Peak list "n15no_new.peaks" read, 1817 peaks, 1487 assignments. - calibration: peaks select "** list=2" 1817 of 5324 peaks, 1817 of 5324 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1817 peaks set. - calibration: peaks simplecal constant=1.2E07 Calibration constant for peak list 2: 1.20E+07 Upper limit set for 1817 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 133 7.3% 3.00-3.99 A: 421 23.2% 4.00-4.99 A: 902 49.6% 5.00-5.99 A: 361 19.9% 6.00- A: 0 0.0% All: 1817 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1646 chemical shifts. - calibration: read peaks c13ar_new format= append Peak list "c13ar_new.peaks" read, 571 peaks, 269 assignments. - calibration: peaks select "** list=3" 571 of 5895 peaks, 571 of 5895 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 571 peaks set. - calibration: peaks simplecal constant=6.0E6 Calibration constant for peak list 3: 6.00E+06 Upper limit set for 571 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 53 9.3% 3.00-3.99 A: 140 24.5% 4.00-4.99 A: 323 56.6% 5.00-5.99 A: 54 9.5% 6.00- A: 0 0.0% All: 571 100.0% - calibration: peaks select ** 5895 of 5895 peaks, 5895 of 5895 assignments selected. - CALC: peaks calibrate ** simple 4029 upper limits added, 2/136 at lower/upper bound, average 4.33 A. - CALC: write upl at5g39720-in.upl Distance constraint file "at5g39720-in.upl" written, 4029 upper limits, 4029 assignments. - CALC: distance modify Number of modified constraints: 1967 - CALC: write upl at5g39720.upl Distance constraint file "at5g39720.upl" written, 1967 upper limits, 1967 assignments. - CALC: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - CALC: read upl at5g39720.upl Distance constraint file "at5g39720.upl" read, 1967 upper limits, 1967 assignments. - CALC: read aco at5g39720.aco Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. - CALC: calc_all structures=100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 73 s, f = 9.42858. Structure annealed in 74 s, f = 6.34047. Structure annealed in 72 s, f = 1.79620. Structure annealed in 72 s, f = 1.56875. Structure annealed in 73 s, f = 2.82979. Structure annealed in 73 s, f = 4.31606. Structure annealed in 86 s, f = 679.746. Structure annealed in 72 s, f = 1.81687. Structure annealed in 72 s, f = 1.96935. Structure annealed in 70 s, f = 7.93452. Structure annealed in 70 s, f = 1.61335. Structure annealed in 74 s, f = 3.43758. Structure annealed in 73 s, f = 1.93532. Structure annealed in 74 s, f = 2.01800. Structure annealed in 72 s, f = 2.56423. Structure annealed in 71 s, f = 1.25571. Structure annealed in 71 s, f = 3.13479. Structure annealed in 70 s, f = 2.12860. Structure annealed in 70 s, f = 3.34049. Structure annealed in 71 s, f = 1.28389. Structure annealed in 73 s, f = 2.53961. Structure annealed in 73 s, f = 2.28723. Structure annealed in 71 s, f = 27.1501. Structure annealed in 71 s, f = 1.85429. Structure annealed in 73 s, f = 1.42274. Structure annealed in 70 s, f = 2.76769. Structure annealed in 69 s, f = 2.01595. Structure annealed in 74 s, f = 33.5444. Structure annealed in 73 s, f = 34.5109. Structure annealed in 73 s, f = 10.9688. Structure annealed in 72 s, f = 1.70005. Structure annealed in 74 s, f = 1.51728. Structure annealed in 73 s, f = 5.25794. Structure annealed in 74 s, f = 2.94418. Structure annealed in 68 s, f = 3.12169. Structure annealed in 68 s, f = 2.31938. Structure annealed in 68 s, f = 2.93787. Structure annealed in 73 s, f = 3.19219. Structure annealed in 75 s, f = 6.70886. Structure annealed in 72 s, f = 3.59504. Structure annealed in 71 s, f = 2.45634. Structure annealed in 70 s, f = 1.89843. Structure annealed in 75 s, f = 3.65040. Structure annealed in 70 s, f = 2.47782. Structure annealed in 67 s, f = 1.44923. Structure annealed in 74 s, f = 3.90656. Structure annealed in 70 s, f = 2.00644. Structure annealed in 74 s, f = 5.06339. Structure annealed in 73 s, f = 1.80194. Structure annealed in 69 s, f = 1.57640. Structure annealed in 67 s, f = 3.10223. Structure annealed in 74 s, f = 9.18397. Structure annealed in 71 s, f = 4.76224. Structure annealed in 71 s, f = 3.63854. Structure annealed in 71 s, f = 3.54895. Structure annealed in 73 s, f = 2.08565. Structure annealed in 71 s, f = 2.00281. Structure annealed in 71 s, f = 3.03089. Structure annealed in 73 s, f = 2.85186. Structure annealed in 67 s, f = 2.47664. Structure annealed in 71 s, f = 1.37293. Structure annealed in 72 s, f = 2.71921. Structure annealed in 72 s, f = 4.16050. Structure annealed in 70 s, f = 2.48549. Structure annealed in 66 s, f = 1.38638. Structure annealed in 71 s, f = 29.0438. Structure annealed in 73 s, f = 22.1628. Structure annealed in 71 s, f = 2.62021. Structure annealed in 71 s, f = 2.59450. Structure annealed in 74 s, f = 2.01820. Structure annealed in 73 s, f = 24.3153. Structure annealed in 73 s, f = 1.42560. Structure annealed in 70 s, f = 1.18471. Structure annealed in 72 s, f = 13.5494. Structure annealed in 66 s, f = 2.07529. Structure annealed in 75 s, f = 4.23953. Structure annealed in 73 s, f = 1.90366. Structure annealed in 72 s, f = 3.19843. Structure annealed in 73 s, f = 3.55756. Structure annealed in 72 s, f = 5.06126. Structure annealed in 73 s, f = 1.76159. Structure annealed in 68 s, f = 7.92838. Structure annealed in 72 s, f = 1.34449. Structure annealed in 69 s, f = 3.43580. Structure annealed in 74 s, f = 12.0845. Structure annealed in 72 s, f = 10.3428. Structure annealed in 73 s, f = 1.95247. Structure annealed in 72 s, f = 1.77979. Structure annealed in 70 s, f = 1.87140. Structure annealed in 67 s, f = 6.99566. Structure annealed in 71 s, f = 1.17853. Structure annealed in 75 s, f = 4.01219. Structure annealed in 74 s, f = 1.73963. Structure annealed in 72 s, f = 1.80686. Structure annealed in 69 s, f = 48.4686. Structure annealed in 72 s, f = 1.51876. Structure annealed in 70 s, f = 1.36726. Structure annealed in 60 s, f = 1.86714. Structure annealed in 61 s, f = 2.90638. Structure annealed in 70 s, f = 2.27072. 100 structures finished in 939 s (9 s/structure). - CALC: overview at5g39720.ovw structures=20 significant=1 pdb Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.18 0 0.0057 0.19 2 5.4 0.26 0 0.5595 3.07 2 1.18 1 0.0055 0.25 2 5.2 0.29 1 0.6059 5.10 3 1.26 2 0.0059 0.25 3 5.3 0.29 0 0.5484 3.25 4 1.28 0 0.0056 0.16 3 6.4 0.29 0 0.5366 3.67 5 1.34 1 0.0058 0.35 4 5.5 0.30 0 0.5897 3.04 6 1.37 0 0.0047 0.17 2 6.4 0.28 1 0.6947 5.48 7 1.37 1 0.0052 0.25 3 6.1 0.30 0 0.5885 3.29 8 1.39 0 0.0046 0.10 3 6.7 0.30 0 0.4797 2.33 9 1.42 0 0.0050 0.17 5 6.0 0.30 0 0.4647 2.82 10 1.43 2 0.0089 0.56 2 4.7 0.30 1 0.6589 5.59 11 1.45 2 0.0064 0.25 4 6.1 0.30 0 0.5658 4.16 12 1.52 0 0.0049 0.19 3 6.5 0.30 0 0.7626 4.85 13 1.52 1 0.0053 0.26 4 6.5 0.30 0 0.5130 3.07 14 1.57 1 0.0062 0.25 3 6.7 0.30 0 0.4510 2.50 15 1.58 1 0.0072 0.30 1 6.9 0.30 0 0.6049 3.38 16 1.61 1 0.0061 0.25 3 7.0 0.30 0 0.7220 4.52 17 1.70 2 0.0066 0.25 3 7.3 0.30 0 0.7285 4.74 18 1.74 1 0.0066 0.25 2 7.8 0.31 0 0.5769 3.53 19 1.76 4 0.0087 0.35 2 6.8 0.27 1 0.6694 5.58 20 1.78 1 0.0068 0.35 3 6.1 0.30 0 0.8420 4.74 Ave 1.47 1 0.0061 0.26 3 6.3 0.29 0 0.6081 3.94 +/- 0.18 1 0.0012 0.09 1 0.7 0.01 0 0.1013 1.03 Min 1.18 0 0.0046 0.10 1 4.7 0.26 0 0.4510 2.33 Max 1.78 4 0.0089 0.56 5 7.8 0.31 1 0.8420 5.59 Cut 0.20 0.20 5.00 Overview file "at5g39720.ovw" written. PDB coordinate file "at5g39720.pdb" written, 20 conformers. - CALC: ramaplot at5g39720.rama nobackground label Struct fav add gen dis ------ --- --- --- --- 1 123 23 7 0 2 119 31 3 0 3 128 21 4 0 4 122 25 5 1 (VAL 168) 5 126 22 5 0 6 123 26 4 0 7 125 25 3 0 8 115 33 2 3 (ASP 13, LYS 155, LYS 156) 9 123 26 4 0 10 119 26 6 2 (CYS 10, ASP 13) 11 122 26 5 0 12 123 27 2 1 (LYS 121) 13 115 34 2 2 (ASP 13, LYS 121) 14 121 28 3 1 (LYS 121) 15 120 31 1 1 (ARG 58) 16 123 26 2 2 (ASP 13, LYS 121) 17 116 30 6 1 (ASP 13) 18 110 36 5 2 (ASP 13, ASP 172) 19 109 36 7 1 (ARG 58) 20 126 21 6 0 all 78.7% 18.1% 2.7% 0.6% *** ERROR: Graphics file "at5g39720.grf" not found. *** FATAL ERROR: Program aborted. ----------------------------------------------------------------------------- One of the processes started by mpirun has exited with a nonzero exit code. This typically indicates that the process finished in error. If your process did not finish in error, be sure to include a "return 0" or "exit(0)" in your C code before exiting the application. PID 30064 failed on node n0 with exit status 1. ----------------------------------------------------------------------------- LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 31-Jan-2006 20:18:07